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 2zgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGREVIPH SRPYMASLQR NGSHLcGGVL VHPKWVLTAA HcLAQRMAQL DATA SEQUENCE RLVLGLHTLD SPGLTFHIKA AIQHPRYKPV PALENDLALL QLDGKVKPSR DATA SEQUENCE TIRPLALPSK RQVVAAGTRc SMAGWGLTHQ GGRLSRVLRE LDLQVLDTRM DATA SEQUENCE cNNSRFWNGS LSPSMVcLAA DSKDQAPcKG DSGGPLVcGK GRVLAGVLSF DATA SEQUENCE SSRVcTDIFK PPVATAVAPY VSWIRKVTGR S 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.061 176.117 -0.093 0.000 1.063 1 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 1 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 2 I N 5.021 125.542 120.570 -0.082 0.000 2.365 2 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 2 I C 1.299 177.367 176.117 -0.081 0.000 1.004 2 I CA 0.213 61.449 61.300 -0.107 0.000 1.311 2 I CB 1.270 39.228 38.000 -0.069 0.000 1.401 2 I HN 0.937 nan 8.210 nan 0.000 0.491 3 G N 4.114 112.857 108.800 -0.095 0.000 2.198 3 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.260 3 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.260 3 G C 0.371 175.239 174.900 -0.055 0.000 1.025 3 G CA 0.105 45.169 45.100 -0.060 0.000 0.769 3 G HN 1.010 nan 8.290 nan 0.000 0.507 4 G N -1.163 107.594 108.800 -0.071 0.000 2.532 4 G HA2 0.717 4.677 3.960 -0.001 0.000 0.291 4 G HA3 0.717 4.677 3.960 -0.001 0.000 0.291 4 G C -0.061 174.803 174.900 -0.061 0.000 1.349 4 G CA -0.990 44.071 45.100 -0.065 0.000 1.038 4 G HN 0.487 nan 8.290 nan 0.000 0.518 5 R N -0.364 120.100 120.500 -0.060 0.000 2.599 5 R HA 0.280 4.619 4.340 -0.001 0.000 0.295 5 R C -0.493 175.771 176.300 -0.060 0.000 0.963 5 R CA -0.673 55.398 56.100 -0.049 0.000 0.883 5 R CB 2.427 32.704 30.300 -0.037 0.000 1.171 5 R HN 0.680 nan 8.270 nan 0.000 0.450 6 E N 2.387 122.561 120.200 -0.043 0.000 2.465 6 E HA 0.021 4.370 4.350 -0.001 0.000 0.260 6 E C -0.045 176.553 176.600 -0.004 0.000 0.980 6 E CA -0.313 56.072 56.400 -0.025 0.000 0.927 6 E CB 0.772 30.486 29.700 0.023 0.000 0.934 6 E HN 0.377 nan 8.360 nan 0.000 0.459 7 V N 2.766 122.686 119.914 0.011 0.000 2.881 7 V HA 0.231 4.351 4.120 -0.001 0.000 0.303 7 V C 0.567 176.650 176.094 -0.018 0.000 1.070 7 V CA -0.623 61.672 62.300 -0.007 0.000 1.074 7 V CB 0.698 32.490 31.823 -0.052 0.000 1.012 7 V HN 0.577 nan 8.190 nan 0.000 0.482 8 I N 4.239 124.761 120.570 -0.080 0.000 2.741 8 I HA 0.153 4.323 4.170 -0.001 0.000 0.288 8 I C -1.962 173.996 176.117 -0.265 0.000 1.192 8 I CA -1.029 60.183 61.300 -0.147 0.000 1.426 8 I CB 0.401 38.348 38.000 -0.089 0.000 1.367 8 I HN 0.551 nan 8.210 nan 0.000 0.563 9 P HA -0.046 nan 4.420 nan 0.000 0.264 9 P C -0.274 176.768 177.300 -0.429 0.000 1.193 9 P CA 0.520 63.117 63.100 -0.838 0.000 0.763 9 P CB 0.187 31.327 31.700 -0.933 0.000 0.810 10 H N 0.243 119.271 119.070 -0.069 0.000 3.080 10 H HA -0.149 4.406 4.556 -0.001 0.000 0.254 10 H C 1.132 176.422 175.328 -0.062 0.000 1.179 10 H CA 1.192 57.218 56.048 -0.036 0.000 1.144 10 H CB -2.189 27.561 29.762 -0.019 0.000 1.261 10 H HN 0.557 nan 8.280 nan 0.000 0.333 11 S N 0.220 115.899 115.700 -0.035 0.000 2.481 11 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 11 S C 1.097 175.649 174.600 -0.081 0.000 0.996 11 S CA 0.433 58.610 58.200 -0.039 0.000 0.942 11 S CB 0.223 63.394 63.200 -0.048 0.000 0.768 11 S HN 0.441 nan 8.310 nan 0.000 0.520 12 R N 1.822 122.205 120.500 -0.196 0.000 2.724 12 R HA 0.323 4.663 4.340 -0.001 0.000 0.284 12 R C -2.345 173.588 176.300 -0.612 0.000 1.481 12 R CA -1.686 54.087 56.100 -0.544 0.000 1.652 12 R CB 1.012 30.947 30.300 -0.609 0.000 1.175 12 R HN 0.270 nan 8.270 nan 0.000 0.613 13 P HA -0.153 nan 4.420 nan 0.000 0.234 13 P C 0.293 177.574 177.300 -0.031 0.000 1.167 13 P CA 0.857 63.913 63.100 -0.073 0.000 0.763 13 P CB 0.095 31.813 31.700 0.031 0.000 0.835 14 Y N -3.255 117.098 120.300 0.088 0.000 2.546 14 Y HA 0.293 4.843 4.550 -0.000 0.000 0.287 14 Y C 1.130 177.096 175.900 0.109 0.000 1.158 14 Y CA -0.787 57.363 58.100 0.084 0.000 1.307 14 Y CB -1.104 37.393 38.460 0.061 0.000 1.036 14 Y HN -0.248 nan 8.280 nan 0.000 0.532 15 M N 2.144 121.712 119.600 -0.053 0.000 2.238 15 M HA 0.363 4.842 4.480 -0.001 0.000 0.350 15 M C 0.089 176.547 176.300 0.264 0.000 1.321 15 M CA -0.391 54.986 55.300 0.129 0.000 1.097 15 M CB 0.368 32.975 32.600 0.012 0.000 1.713 15 M HN 0.405 nan 8.290 nan 0.000 0.455 16 A N 3.044 126.043 122.820 0.298 0.000 2.337 16 A HA 0.665 4.985 4.320 -0.001 0.000 0.331 16 A C -0.297 177.492 177.584 0.342 0.000 1.137 16 A CA -0.604 51.594 52.037 0.267 0.000 0.807 16 A CB 1.291 20.398 19.000 0.178 0.000 1.250 16 A HN 0.701 nan 8.150 nan 0.000 0.468 17 S N 1.064 116.877 115.700 0.187 0.000 2.530 17 S HA 0.507 4.977 4.470 -0.001 0.000 0.322 17 S C -0.945 173.676 174.600 0.033 0.000 1.085 17 S CA -0.499 57.774 58.200 0.121 0.000 1.096 17 S CB 0.333 63.402 63.200 -0.219 0.000 0.988 17 S HN 0.974 nan 8.310 nan 0.000 0.466 18 L N 5.980 127.187 121.223 -0.028 0.000 2.265 18 L HA 0.536 4.875 4.340 -0.001 0.000 0.288 18 L C -0.446 176.330 176.870 -0.156 0.000 1.058 18 L CA 0.563 55.355 54.840 -0.081 0.000 0.809 18 L CB 0.812 42.822 42.059 -0.081 0.000 1.179 18 L HN 0.732 nan 8.230 nan 0.000 0.429 19 Q N 5.066 124.804 119.800 -0.103 0.000 2.394 19 Q HA 0.528 4.868 4.340 -0.001 0.000 0.273 19 Q C -1.117 174.834 176.000 -0.082 0.000 1.089 19 Q CA -0.902 54.841 55.803 -0.100 0.000 0.812 19 Q CB 2.815 31.506 28.738 -0.079 0.000 1.353 19 Q HN 0.555 nan 8.270 nan 0.000 0.438 20 R N 1.504 121.963 120.500 -0.069 0.000 2.439 20 R HA 0.254 4.593 4.340 -0.001 0.000 0.310 20 R C -0.850 175.422 176.300 -0.047 0.000 0.955 20 R CA -0.107 55.960 56.100 -0.055 0.000 0.853 20 R CB 0.390 30.666 30.300 -0.040 0.000 1.171 20 R HN 0.876 nan 8.270 nan 0.000 0.449 21 N N 2.924 121.593 118.700 -0.052 0.000 2.721 21 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 21 N C 0.536 176.022 175.510 -0.041 0.000 1.072 21 N CA 0.925 53.949 53.050 -0.043 0.000 0.710 21 N CB -0.711 37.758 38.487 -0.028 0.000 0.993 21 N HN 1.079 nan 8.380 nan 0.000 0.547 22 G N -2.060 106.709 108.800 -0.052 0.000 2.184 22 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.264 22 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.264 22 G C -0.029 174.845 174.900 -0.043 0.000 0.975 22 G CA 0.454 45.523 45.100 -0.051 0.000 0.642 22 G HN 0.511 nan 8.290 nan 0.000 0.536 23 S N 0.002 115.682 115.700 -0.033 0.000 2.429 23 S HA 0.499 4.968 4.470 -0.001 0.000 0.302 23 S C -0.116 174.479 174.600 -0.008 0.000 1.115 23 S CA -0.513 57.680 58.200 -0.012 0.000 1.095 23 S CB 1.308 64.506 63.200 -0.004 0.000 0.987 23 S HN 0.612 nan 8.310 nan 0.000 0.474 24 H N 2.498 121.517 119.070 -0.085 0.000 2.964 24 H HA 0.209 4.764 4.556 -0.001 0.000 0.328 24 H C 0.445 175.760 175.328 -0.021 0.000 1.030 24 H CA 0.334 56.331 56.048 -0.085 0.000 1.445 24 H CB 0.315 29.994 29.762 -0.138 0.000 1.449 24 H HN 0.600 nan 8.280 nan 0.000 0.581 25 L N 3.210 124.065 121.223 -0.614 0.000 2.586 25 L HA 0.308 4.647 4.340 -0.001 0.000 0.204 25 L C -0.274 176.349 176.870 -0.411 0.000 1.053 25 L CA 0.417 55.050 54.840 -0.344 0.000 0.856 25 L CB 0.692 42.630 42.059 -0.201 0.000 1.192 25 L HN 0.632 nan 8.230 nan 0.000 0.484 26 c N -1.469 116.767 118.600 -0.606 0.000 3.288 26 c HA 0.685 5.255 4.570 -0.001 0.000 0.318 26 c C 0.450 174.517 174.090 -0.039 0.000 1.356 26 c CA -0.973 55.230 56.329 -0.210 0.000 1.359 26 c CB 1.039 43.480 42.510 -0.115 0.000 1.688 26 c HN 0.455 nan 8.230 nan 0.000 0.467 27 G N -0.017 108.907 108.800 0.207 0.000 2.557 27 G HA2 0.718 4.678 3.960 -0.001 0.000 0.292 27 G HA3 0.718 4.678 3.960 -0.001 0.000 0.292 27 G C -0.243 174.762 174.900 0.176 0.000 1.237 27 G CA 0.268 45.556 45.100 0.313 0.000 0.978 27 G HN 1.393 nan 8.290 nan 0.000 0.498 28 G N -2.562 106.361 108.800 0.204 0.000 2.601 28 G HA2 0.561 4.521 3.960 -0.001 0.000 0.291 28 G HA3 0.561 4.521 3.960 -0.001 0.000 0.291 28 G C -1.921 173.095 174.900 0.194 0.000 1.456 28 G CA -0.223 44.970 45.100 0.154 0.000 0.804 28 G HN 1.313 nan 8.290 nan 0.000 0.499 29 V N 1.370 121.383 119.914 0.166 0.000 2.487 29 V HA 0.680 4.800 4.120 -0.001 0.000 0.298 29 V C -0.569 175.623 176.094 0.163 0.000 1.028 29 V CA -0.950 61.471 62.300 0.201 0.000 0.860 29 V CB 1.246 33.149 31.823 0.134 0.000 0.991 29 V HN 0.898 nan 8.190 nan 0.000 0.427 30 L N 7.467 128.806 121.223 0.193 0.000 2.433 30 L HA 0.337 4.676 4.340 -0.001 0.000 0.275 30 L C 0.801 177.751 176.870 0.134 0.000 1.128 30 L CA 1.010 55.940 54.840 0.149 0.000 0.875 30 L CB 1.422 43.562 42.059 0.136 0.000 1.171 30 L HN 0.714 nan 8.230 nan 0.000 0.463 31 V N 1.123 121.119 119.914 0.137 0.000 3.432 31 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 31 V C -0.024 176.173 176.094 0.171 0.000 1.464 31 V CA 0.018 62.384 62.300 0.110 0.000 1.046 31 V CB -0.897 30.968 31.823 0.070 0.000 0.887 31 V HN 0.955 nan 8.190 nan 0.000 0.441 32 H N -0.960 118.163 119.070 0.089 0.000 3.094 32 H HA 0.457 5.012 4.556 -0.001 0.000 0.346 32 H C -2.919 172.460 175.328 0.086 0.000 1.238 32 H CA -0.743 55.370 56.048 0.107 0.000 1.209 32 H CB 2.316 32.192 29.762 0.190 0.000 1.911 32 H HN -0.215 nan 8.280 nan 0.000 0.540 33 P HA -0.117 nan 4.420 nan 0.000 0.220 33 P C 0.087 177.376 177.300 -0.019 0.000 1.144 33 P CA 1.526 64.551 63.100 -0.125 0.000 0.800 33 P CB 0.217 31.800 31.700 -0.196 0.000 0.772 34 K N -3.705 116.864 120.400 0.282 0.000 2.374 34 K HA 0.119 4.439 4.320 -0.001 0.000 0.202 34 K C -0.365 176.046 176.600 -0.314 0.000 1.040 34 K CA -0.006 56.261 56.287 -0.034 0.000 1.085 34 K CB 0.398 32.864 32.500 -0.057 0.000 0.873 34 K HN 0.148 nan 8.250 nan 0.000 0.539 35 W N 0.657 121.974 121.300 0.029 0.000 2.998 35 W HA 0.379 5.038 4.660 -0.000 0.000 0.335 35 W C -0.866 175.637 176.519 -0.028 0.000 1.110 35 W CA -0.715 56.605 57.345 -0.041 0.000 1.230 35 W CB 1.381 30.784 29.460 -0.095 0.000 1.405 35 W HN -0.403 nan 8.180 nan 0.000 0.493 36 V N 4.494 124.527 119.914 0.198 0.000 2.459 36 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 36 V C -0.597 175.589 176.094 0.153 0.000 1.029 36 V CA -1.027 61.357 62.300 0.139 0.000 0.874 36 V CB 1.394 33.264 31.823 0.077 0.000 0.985 36 V HN 0.403 nan 8.190 nan 0.000 0.438 37 L N 5.051 126.346 121.223 0.120 0.000 2.292 37 L HA 0.780 5.119 4.340 -0.001 0.000 0.284 37 L C 0.108 177.022 176.870 0.073 0.000 1.065 37 L CA 1.181 56.076 54.840 0.092 0.000 0.806 37 L CB 1.591 43.692 42.059 0.070 0.000 1.175 37 L HN 0.859 nan 8.230 nan 0.000 0.431 38 T N 3.054 117.637 114.554 0.048 0.000 2.647 38 T HA 0.792 5.141 4.350 -0.001 0.000 0.295 38 T C -1.183 173.488 174.700 -0.048 0.000 1.126 38 T CA -0.103 61.999 62.100 0.005 0.000 1.040 38 T CB 1.099 69.960 68.868 -0.011 0.000 1.472 38 T HN 0.856 nan 8.240 nan 0.000 0.500 39 A N 0.650 123.395 122.820 -0.125 0.000 2.354 39 A HA 0.688 5.008 4.320 -0.001 0.000 0.269 39 A C 1.567 178.971 177.584 -0.301 0.000 1.109 39 A CA 0.309 52.222 52.037 -0.206 0.000 0.800 39 A CB 0.076 18.902 19.000 -0.291 0.000 1.045 39 A HN 1.217 nan 8.150 nan 0.000 0.489 40 A N 1.369 123.986 122.820 -0.339 0.000 1.940 40 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 40 A C 1.795 179.098 177.584 -0.468 0.000 1.176 40 A CA 1.876 53.571 52.037 -0.570 0.000 0.631 40 A CB -1.068 17.168 19.000 -1.274 0.000 0.814 40 A HN 1.101 nan 8.150 nan 0.000 0.446 41 H N -1.849 117.108 119.070 -0.189 0.000 2.545 41 H HA -0.067 4.488 4.556 -0.001 0.000 0.282 41 H C 1.725 177.095 175.328 0.071 0.000 1.020 41 H CA 1.296 57.385 56.048 0.068 0.000 1.243 41 H CB -0.799 29.096 29.762 0.223 0.000 1.377 41 H HN 0.433 nan 8.280 nan 0.000 0.581 42 c N 1.151 119.528 118.600 -0.372 0.000 2.456 42 c HA 0.081 4.651 4.570 -0.001 0.000 0.279 42 c C 2.389 176.434 174.090 -0.074 0.000 1.427 42 c CA 0.161 56.370 56.329 -0.199 0.000 1.778 42 c CB -0.854 41.502 42.510 -0.256 0.000 1.842 42 c HN 0.513 nan 8.230 nan 0.000 0.531 43 L N 0.575 121.756 121.223 -0.069 0.000 2.741 43 L HA 0.220 4.559 4.340 -0.001 0.000 0.237 43 L C 1.553 178.435 176.870 0.019 0.000 1.178 43 L CA -0.124 54.699 54.840 -0.029 0.000 0.973 43 L CB -0.401 41.632 42.059 -0.043 0.000 1.255 43 L HN 0.129 nan 8.230 nan 0.000 0.498 44 A N 0.633 123.486 122.820 0.056 0.000 2.900 44 A HA 0.202 4.522 4.320 -0.001 0.000 0.246 44 A C 0.366 177.984 177.584 0.056 0.000 1.725 44 A CA 0.286 52.371 52.037 0.080 0.000 1.400 44 A CB -0.448 18.622 19.000 0.117 0.000 0.973 44 A HN 0.356 nan 8.150 nan 0.000 0.635 45 Q N -0.586 119.236 119.800 0.037 0.000 2.501 45 Q HA 0.330 4.670 4.340 -0.001 0.000 0.288 45 Q C -0.868 175.142 176.000 0.017 0.000 1.051 45 Q CA -1.121 54.696 55.803 0.024 0.000 0.788 45 Q CB 1.328 30.072 28.738 0.009 0.000 1.469 45 Q HN 0.394 nan 8.270 nan 0.000 0.416 46 R N 1.666 122.173 120.500 0.012 0.000 2.413 46 R HA 0.092 4.432 4.340 -0.001 0.000 0.333 46 R C 1.278 177.578 176.300 -0.000 0.000 1.074 46 R CA 0.300 56.404 56.100 0.008 0.000 0.982 46 R CB -0.111 30.192 30.300 0.005 0.000 0.981 46 R HN 0.584 nan 8.270 nan 0.000 0.452 47 M N 2.330 121.932 119.600 0.004 0.000 2.149 47 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 47 M C 1.784 178.078 176.300 -0.011 0.000 1.064 47 M CA 1.915 57.214 55.300 -0.001 0.000 1.102 47 M CB -0.993 31.613 32.600 0.009 0.000 1.369 47 M HN 0.677 nan 8.290 nan 0.000 0.408 48 A N -0.114 122.703 122.820 -0.005 0.000 1.940 48 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 48 A C 1.983 179.544 177.584 -0.039 0.000 1.176 48 A CA 1.462 53.495 52.037 -0.007 0.000 0.631 48 A CB -0.642 18.361 19.000 0.005 0.000 0.814 48 A HN 0.644 nan 8.150 nan 0.000 0.446 49 Q N -1.223 118.553 119.800 -0.041 0.000 2.320 49 Q HA 0.213 4.553 4.340 -0.001 0.000 0.201 49 Q C -0.822 175.129 176.000 -0.082 0.000 0.910 49 Q CA -0.364 55.403 55.803 -0.060 0.000 0.946 49 Q CB 0.104 28.820 28.738 -0.037 0.000 1.062 49 Q HN 0.396 nan 8.270 nan 0.000 0.503 50 L N 1.030 122.206 121.223 -0.079 0.000 2.375 50 L HA 0.290 4.630 4.340 -0.001 0.000 0.271 50 L C -0.064 176.738 176.870 -0.114 0.000 1.107 50 L CA 0.338 55.130 54.840 -0.080 0.000 0.806 50 L CB 0.868 42.896 42.059 -0.052 0.000 1.146 50 L HN -0.044 nan 8.230 nan 0.000 0.447 51 R N 3.319 123.761 120.500 -0.097 0.000 2.808 51 R HA 0.604 4.944 4.340 -0.001 0.000 0.272 51 R C -1.446 174.843 176.300 -0.019 0.000 0.995 51 R CA -0.819 55.228 56.100 -0.087 0.000 0.917 51 R CB 1.703 31.930 30.300 -0.122 0.000 1.217 51 R HN 0.471 nan 8.270 nan 0.000 0.471 52 L N 1.420 122.676 121.223 0.054 0.000 2.313 52 L HA 0.548 4.887 4.340 -0.001 0.000 0.283 52 L C -0.579 176.384 176.870 0.155 0.000 1.013 52 L CA -0.982 53.915 54.840 0.094 0.000 0.816 52 L CB 2.065 44.187 42.059 0.106 0.000 1.236 52 L HN 0.173 nan 8.230 nan 0.000 0.419 53 V N 5.139 125.111 119.914 0.096 0.000 2.409 53 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 53 V C -0.009 176.157 176.094 0.121 0.000 1.020 53 V CA -0.473 61.877 62.300 0.083 0.000 0.848 53 V CB 1.741 33.549 31.823 -0.026 0.000 0.990 53 V HN 0.533 nan 8.190 nan 0.000 0.430 54 L N 3.130 124.467 121.223 0.190 0.000 2.322 54 L HA 0.813 5.152 4.340 -0.001 0.000 0.269 54 L C 1.226 178.202 176.870 0.177 0.000 1.012 54 L CA -0.341 54.625 54.840 0.210 0.000 0.815 54 L CB 1.681 43.909 42.059 0.280 0.000 1.295 54 L HN 0.850 nan 8.230 nan 0.000 0.438 55 G N 1.523 110.440 108.800 0.195 0.000 2.143 55 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 55 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 55 G C -0.167 174.913 174.900 0.300 0.000 0.991 55 G CA -0.204 45.018 45.100 0.204 0.000 0.689 55 G HN 0.341 nan 8.290 nan 0.000 0.522 56 L N -0.928 120.475 121.223 0.301 0.000 2.395 56 L HA 0.591 4.930 4.340 -0.001 0.000 0.269 56 L C 1.387 178.513 176.870 0.426 0.000 1.133 56 L CA -0.488 54.539 54.840 0.312 0.000 0.812 56 L CB 1.224 43.351 42.059 0.114 0.000 1.125 56 L HN 0.314 nan 8.230 nan 0.000 0.452 57 H N 0.180 119.365 119.070 0.191 0.000 2.274 57 H HA 0.169 4.724 4.556 -0.001 0.000 0.271 57 H C 0.183 175.670 175.328 0.265 0.000 0.945 57 H CA 0.270 56.381 56.048 0.106 0.000 1.200 57 H CB 0.709 30.342 29.762 -0.215 0.000 1.456 57 H HN 0.515 nan 8.280 nan 0.000 0.536 58 T N 2.609 117.222 114.554 0.098 0.000 2.817 58 T HA 0.108 4.457 4.350 -0.001 0.000 0.293 58 T C 1.083 175.769 174.700 -0.024 0.000 0.964 58 T CA -0.280 61.838 62.100 0.030 0.000 1.085 58 T CB 1.076 69.978 68.868 0.056 0.000 0.921 58 T HN 0.155 nan 8.240 nan 0.000 0.502 59 L N 3.167 124.314 121.223 -0.127 0.000 2.093 59 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 59 L C 1.319 178.088 176.870 -0.168 0.000 1.085 59 L CA 1.667 56.323 54.840 -0.308 0.000 0.755 59 L CB -0.559 41.264 42.059 -0.394 0.000 0.904 59 L HN 0.759 nan 8.230 nan 0.000 0.435 60 D N -1.426 118.921 120.400 -0.088 0.000 2.994 60 D HA 0.227 4.867 4.640 -0.001 0.000 0.240 60 D C 0.167 176.449 176.300 -0.030 0.000 1.195 60 D CA -0.020 53.947 54.000 -0.054 0.000 0.957 60 D CB -0.128 40.652 40.800 -0.033 0.000 1.105 60 D HN 0.112 nan 8.370 nan 0.000 0.477 61 S N 0.264 115.942 115.700 -0.036 0.000 2.541 61 S HA 0.496 4.965 4.470 -0.001 0.000 0.271 61 S C -1.959 172.630 174.600 -0.019 0.000 1.133 61 S CA -1.244 56.952 58.200 -0.006 0.000 0.876 61 S CB 1.915 65.134 63.200 0.031 0.000 1.105 61 S HN -0.036 nan 8.310 nan 0.000 0.470 62 P HA 0.184 nan 4.420 nan 0.000 0.219 62 P C 1.313 178.599 177.300 -0.023 0.000 1.150 62 P CA 1.505 64.591 63.100 -0.025 0.000 0.814 62 P CB -0.819 30.867 31.700 -0.023 0.000 0.787 63 G N 0.789 109.592 108.800 0.005 0.000 2.581 63 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.291 63 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.291 63 G C -0.818 174.077 174.900 -0.008 0.000 1.277 63 G CA 0.180 45.294 45.100 0.025 0.000 0.959 63 G HN 0.566 nan 8.290 nan 0.000 0.554 64 L N 0.340 121.564 121.223 0.003 0.000 2.343 64 L HA 0.697 5.037 4.340 -0.001 0.000 0.278 64 L C 0.315 177.099 176.870 -0.142 0.000 0.996 64 L CA -0.136 54.653 54.840 -0.085 0.000 0.831 64 L CB 1.932 43.978 42.059 -0.023 0.000 1.232 64 L HN 0.743 nan 8.230 nan 0.000 0.413 65 T N 5.111 119.499 114.554 -0.277 0.000 2.829 65 T HA 0.611 4.960 4.350 -0.001 0.000 0.282 65 T C -0.818 173.647 174.700 -0.391 0.000 0.990 65 T CA 0.060 62.048 62.100 -0.186 0.000 1.028 65 T CB 0.512 69.324 68.868 -0.094 0.000 0.951 65 T HN 0.232 nan 8.240 nan 0.000 0.460 66 F N 1.231 121.210 119.950 0.048 0.000 2.532 66 F HA 0.401 4.928 4.527 -0.000 0.000 0.321 66 F C 1.053 176.924 175.800 0.118 0.000 1.089 66 F CA -1.054 56.993 58.000 0.079 0.000 0.926 66 F CB 1.455 40.469 39.000 0.022 0.000 1.168 66 F HN 0.566 nan 8.300 nan 0.000 0.459 67 H N 2.160 121.302 119.070 0.120 0.000 2.597 67 H HA 0.439 4.994 4.556 -0.001 0.000 0.370 67 H C -0.574 174.781 175.328 0.046 0.000 1.281 67 H CA -0.488 55.595 56.048 0.058 0.000 1.422 67 H CB 1.483 31.256 29.762 0.020 0.000 1.524 67 H HN 0.367 nan 8.280 nan 0.000 0.607 68 I N 1.632 122.268 120.570 0.110 0.000 2.321 68 I HA 0.033 4.202 4.170 -0.001 0.000 0.291 68 I C 1.235 177.352 176.117 0.000 0.000 0.998 68 I CA -0.092 61.219 61.300 0.018 0.000 1.227 68 I CB 1.452 39.448 38.000 -0.006 0.000 1.368 68 I HN 0.510 nan 8.210 nan 0.000 0.466 69 K N 4.414 124.775 120.400 -0.065 0.000 2.116 69 K HA 0.212 4.531 4.320 -0.001 0.000 0.203 69 K C 0.407 176.965 176.600 -0.069 0.000 1.052 69 K CA 0.653 56.894 56.287 -0.077 0.000 0.952 69 K CB 0.262 32.672 32.500 -0.150 0.000 0.729 69 K HN 0.729 nan 8.250 nan 0.000 0.446 70 A N -0.067 122.694 122.820 -0.099 0.000 2.547 70 A HA 0.698 5.017 4.320 -0.001 0.000 0.297 70 A C -1.793 175.796 177.584 0.008 0.000 1.056 70 A CA -0.692 51.326 52.037 -0.031 0.000 0.688 70 A CB 1.867 20.864 19.000 -0.006 0.000 1.282 70 A HN 0.066 nan 8.150 nan 0.000 0.400 71 A N 2.333 125.188 122.820 0.059 0.000 2.340 71 A HA 0.661 4.981 4.320 -0.001 0.000 0.297 71 A C -0.907 176.750 177.584 0.121 0.000 1.195 71 A CA -0.285 51.801 52.037 0.082 0.000 0.769 71 A CB 0.299 19.326 19.000 0.045 0.000 1.163 71 A HN 0.677 nan 8.150 nan 0.000 0.472 72 I N 2.689 123.367 120.570 0.180 0.000 2.405 72 I HA 0.270 4.440 4.170 -0.001 0.000 0.280 72 I C 0.270 176.548 176.117 0.268 0.000 1.027 72 I CA -0.057 61.370 61.300 0.211 0.000 1.161 72 I CB 0.895 39.019 38.000 0.207 0.000 1.300 72 I HN 0.757 nan 8.210 nan 0.000 0.463 73 Q N 3.909 123.827 119.800 0.197 0.000 2.299 73 Q HA 0.142 4.482 4.340 -0.001 0.000 0.246 73 Q C 0.286 176.405 176.000 0.198 0.000 0.935 73 Q CA -0.434 55.453 55.803 0.141 0.000 0.887 73 Q CB 1.151 29.921 28.738 0.054 0.000 1.223 73 Q HN 0.450 nan 8.270 nan 0.000 0.439 74 H N 4.357 123.383 119.070 -0.072 0.000 3.064 74 H HA -0.036 4.519 4.556 -0.001 0.000 0.329 74 H C -1.662 173.574 175.328 -0.154 0.000 1.020 74 H CA -0.804 54.956 56.048 -0.480 0.000 1.402 74 H CB 1.075 30.426 29.762 -0.686 0.000 1.379 74 H HN 0.543 nan 8.280 nan 0.000 0.594 75 P HA -0.116 nan 4.420 nan 0.000 0.221 75 P C 0.510 177.801 177.300 -0.015 0.000 1.145 75 P CA 1.308 64.300 63.100 -0.179 0.000 0.795 75 P CB 0.223 31.783 31.700 -0.233 0.000 0.775 76 R N -1.773 118.813 120.500 0.143 0.000 2.586 76 R HA 0.139 4.478 4.340 -0.001 0.000 0.336 76 R C 0.188 176.600 176.300 0.187 0.000 1.060 76 R CA -0.706 55.501 56.100 0.179 0.000 1.079 76 R CB -0.297 30.108 30.300 0.175 0.000 1.317 76 R HN 0.142 nan 8.270 nan 0.000 0.568 77 Y N 2.381 122.732 120.300 0.086 0.000 2.620 77 Y HA 0.001 4.550 4.550 -0.001 0.000 0.330 77 Y C -0.409 175.499 175.900 0.013 0.000 1.186 77 Y CA -0.057 58.058 58.100 0.026 0.000 1.467 77 Y CB 0.489 38.966 38.460 0.029 0.000 1.262 77 Y HN -0.258 nan 8.280 nan 0.000 0.550 78 K N 8.776 128.839 120.400 -0.562 0.000 2.324 78 K HA 0.420 4.739 4.320 -0.001 0.000 0.253 78 K C -2.802 173.258 176.600 -0.899 0.000 0.932 78 K CA -1.989 53.922 56.287 -0.626 0.000 0.799 78 K CB 1.942 34.280 32.500 -0.271 0.000 1.154 78 K HN 0.448 nan 8.250 nan 0.000 0.425 79 P HA 0.157 nan 4.420 nan 0.000 0.282 79 P C 0.018 177.182 177.300 -0.228 0.000 1.287 79 P CA -0.611 62.227 63.100 -0.437 0.000 0.792 79 P CB 0.554 32.118 31.700 -0.227 0.000 1.163 80 V N 2.298 122.106 119.914 -0.178 0.000 2.752 80 V HA -0.062 4.057 4.120 -0.001 0.000 0.306 80 V C -0.584 175.431 176.094 -0.131 0.000 1.099 80 V CA 0.117 62.309 62.300 -0.180 0.000 1.240 80 V CB -0.744 30.893 31.823 -0.310 0.000 0.887 80 V HN 0.674 nan 8.190 nan 0.000 0.499 81 P HA 0.195 nan 4.420 nan 0.000 0.253 81 P C 0.048 177.321 177.300 -0.044 0.000 1.260 81 P CA 0.396 63.458 63.100 -0.063 0.000 0.800 81 P CB 0.488 32.163 31.700 -0.041 0.000 1.162 82 A N 0.576 123.352 122.820 -0.073 0.000 3.105 82 A HA 0.302 4.621 4.320 -0.001 0.000 0.297 82 A C 0.069 177.597 177.584 -0.094 0.000 0.977 82 A CA -0.521 51.477 52.037 -0.065 0.000 1.020 82 A CB -0.427 18.532 19.000 -0.067 0.000 1.098 82 A HN 0.120 nan 8.150 nan 0.000 0.497 83 L N 1.014 122.189 121.223 -0.079 0.000 2.584 83 L HA 0.159 4.499 4.340 -0.001 0.000 0.272 83 L C 0.229 177.071 176.870 -0.047 0.000 1.195 83 L CA 0.890 55.690 54.840 -0.068 0.000 0.920 83 L CB 0.322 42.368 42.059 -0.020 0.000 1.173 83 L HN 0.647 nan 8.230 nan 0.000 0.489 84 E N 3.408 123.583 120.200 -0.042 0.000 2.372 84 E HA 0.176 4.526 4.350 -0.001 0.000 0.279 84 E C -0.599 176.022 176.600 0.035 0.000 0.946 84 E CA -0.705 55.682 56.400 -0.022 0.000 0.769 84 E CB 1.389 31.058 29.700 -0.051 0.000 1.230 84 E HN 0.666 nan 8.360 nan 0.000 0.442 85 N N 1.945 120.635 118.700 -0.015 0.000 2.725 85 N HA -0.212 4.528 4.740 -0.001 0.000 0.251 85 N C -1.100 174.371 175.510 -0.066 0.000 1.031 85 N CA 0.709 53.669 53.050 -0.151 0.000 0.720 85 N CB -0.455 37.901 38.487 -0.218 0.000 0.930 85 N HN 0.401 nan 8.380 nan 0.000 0.543 86 D N 1.207 121.590 120.400 -0.029 0.000 2.688 86 D HA 0.281 4.920 4.640 -0.001 0.000 0.228 86 D C -0.667 175.549 176.300 -0.141 0.000 1.116 86 D CA 0.289 54.317 54.000 0.047 0.000 1.023 86 D CB 0.015 40.922 40.800 0.179 0.000 1.100 86 D HN 0.336 nan 8.370 nan 0.000 0.487 87 L N 0.782 121.867 121.223 -0.230 0.000 2.445 87 L HA 0.801 5.141 4.340 -0.001 0.000 0.262 87 L C -0.704 176.149 176.870 -0.028 0.000 0.974 87 L CA -1.070 53.675 54.840 -0.158 0.000 0.822 87 L CB 2.137 44.045 42.059 -0.252 0.000 1.339 87 L HN 0.099 nan 8.230 nan 0.000 0.409 88 A N 3.002 125.869 122.820 0.077 0.000 2.515 88 A HA 0.855 5.175 4.320 -0.001 0.000 0.298 88 A C -1.564 176.142 177.584 0.202 0.000 1.059 88 A CA -0.443 51.697 52.037 0.171 0.000 0.698 88 A CB 1.751 20.758 19.000 0.011 0.000 1.289 88 A HN 0.605 nan 8.150 nan 0.000 0.404 89 L N 2.077 123.433 121.223 0.222 0.000 2.305 89 L HA 0.524 4.863 4.340 -0.001 0.000 0.284 89 L C -0.953 176.110 176.870 0.322 0.000 1.013 89 L CA -0.310 54.646 54.840 0.193 0.000 0.819 89 L CB 1.417 43.424 42.059 -0.087 0.000 1.227 89 L HN 0.595 nan 8.230 nan 0.000 0.417 90 L N 3.908 125.296 121.223 0.275 0.000 2.313 90 L HA 0.465 4.805 4.340 -0.001 0.000 0.283 90 L C -0.198 176.627 176.870 -0.075 0.000 1.013 90 L CA -0.410 54.496 54.840 0.110 0.000 0.816 90 L CB 1.658 43.740 42.059 0.038 0.000 1.236 90 L HN 0.602 nan 8.230 nan 0.000 0.419 91 Q N 3.607 123.137 119.800 -0.449 0.000 2.296 91 Q HA 0.453 4.792 4.340 -0.001 0.000 0.257 91 Q C -0.827 174.857 176.000 -0.525 0.000 0.942 91 Q CA -0.677 54.502 55.803 -1.039 0.000 0.939 91 Q CB 1.245 29.061 28.738 -1.535 0.000 1.198 91 Q HN 0.560 nan 8.270 nan 0.000 0.429 92 L N 3.172 124.104 121.223 -0.485 0.000 2.461 92 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 92 L C 1.152 177.907 176.870 -0.191 0.000 1.197 92 L CA -0.225 54.427 54.840 -0.313 0.000 0.836 92 L CB 0.303 42.007 42.059 -0.592 0.000 1.105 92 L HN 0.770 nan 8.230 nan 0.000 0.477 93 D N 0.716 121.126 120.400 0.016 0.000 2.400 93 D HA 0.135 4.774 4.640 -0.001 0.000 0.243 93 D C 0.343 176.707 176.300 0.106 0.000 1.184 93 D CA 0.122 54.144 54.000 0.037 0.000 0.853 93 D CB 0.258 41.094 40.800 0.059 0.000 0.944 93 D HN 0.593 nan 8.370 nan 0.000 0.501 94 G N -0.752 108.123 108.800 0.124 0.000 2.706 94 G HA2 0.436 4.395 3.960 -0.001 0.000 0.307 94 G HA3 0.436 4.395 3.960 -0.001 0.000 0.307 94 G C -1.737 173.184 174.900 0.035 0.000 1.307 94 G CA -0.958 44.257 45.100 0.191 0.000 0.790 94 G HN 0.145 nan 8.290 nan 0.000 0.503 95 K N 0.366 120.821 120.400 0.091 0.000 2.507 95 K HA 0.535 4.854 4.320 -0.001 0.000 0.252 95 K C -0.998 175.633 176.600 0.050 0.000 0.943 95 K CA -0.529 55.761 56.287 0.005 0.000 0.808 95 K CB 2.287 34.796 32.500 0.015 0.000 1.142 95 K HN 0.277 nan 8.250 nan 0.000 0.426 96 V N 4.833 124.733 119.914 -0.025 0.000 2.479 96 V HA 0.055 4.174 4.120 -0.001 0.000 0.281 96 V C 0.443 176.554 176.094 0.028 0.000 1.031 96 V CA 0.051 62.375 62.300 0.039 0.000 1.038 96 V CB 0.742 32.555 31.823 -0.017 0.000 0.981 96 V HN 0.629 nan 8.190 nan 0.000 0.478 97 K N 7.410 127.841 120.400 0.052 0.000 2.262 97 K HA 0.351 4.670 4.320 -0.001 0.000 0.282 97 K C -2.412 174.206 176.600 0.029 0.000 1.066 97 K CA -1.665 54.639 56.287 0.028 0.000 0.901 97 K CB 1.108 33.624 32.500 0.027 0.000 1.089 97 K HN 0.399 nan 8.250 nan 0.000 0.476 98 P HA -0.023 nan 4.420 nan 0.000 0.266 98 P C -0.864 176.449 177.300 0.021 0.000 1.195 98 P CA 0.006 63.120 63.100 0.023 0.000 0.768 98 P CB 0.905 32.615 31.700 0.016 0.000 0.838 99 S N 1.427 117.140 115.700 0.022 0.000 2.851 99 S HA 0.453 4.922 4.470 -0.001 0.000 0.313 99 S C 1.062 175.665 174.600 0.004 0.000 1.163 99 S CA -0.949 57.256 58.200 0.008 0.000 0.850 99 S CB 1.520 64.719 63.200 -0.000 0.000 1.245 99 S HN 0.353 nan 8.310 nan 0.000 0.558 100 R N 0.214 120.706 120.500 -0.014 0.000 2.105 100 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 100 R C 1.973 178.259 176.300 -0.023 0.000 1.135 100 R CA 2.316 58.405 56.100 -0.019 0.000 0.967 100 R CB -0.859 29.418 30.300 -0.038 0.000 0.861 100 R HN 0.894 nan 8.270 nan 0.000 0.442 101 T N -2.870 111.647 114.554 -0.061 0.000 3.037 101 T HA 0.267 4.617 4.350 -0.001 0.000 0.251 101 T C 0.837 175.558 174.700 0.034 0.000 1.079 101 T CA -0.100 61.955 62.100 -0.073 0.000 1.067 101 T CB 0.290 68.977 68.868 -0.302 0.000 0.948 101 T HN 0.058 nan 8.240 nan 0.000 0.496 102 I N 1.079 121.674 120.570 0.041 0.000 2.500 102 I HA 0.564 4.733 4.170 -0.001 0.000 0.286 102 I C -0.626 175.534 176.117 0.072 0.000 1.063 102 I CA -0.933 60.414 61.300 0.077 0.000 1.062 102 I CB 2.074 40.135 38.000 0.101 0.000 1.223 102 I HN 0.030 nan 8.210 nan 0.000 0.435 103 R N 6.864 127.419 120.500 0.092 0.000 2.535 103 R HA 0.512 4.852 4.340 -0.001 0.000 0.274 103 R C -2.994 173.385 176.300 0.132 0.000 1.090 103 R CA -1.467 54.688 56.100 0.091 0.000 0.930 103 R CB 2.827 33.179 30.300 0.086 0.000 1.223 103 R HN 0.165 nan 8.270 nan 0.000 0.441 104 P HA 0.023 nan 4.420 nan 0.000 0.270 104 P C -1.196 176.169 177.300 0.108 0.000 1.223 104 P CA -0.451 62.712 63.100 0.104 0.000 0.785 104 P CB 0.518 32.246 31.700 0.047 0.000 0.923 105 L N 2.072 123.337 121.223 0.071 0.000 2.282 105 L HA 0.610 4.950 4.340 -0.001 0.000 0.288 105 L C -0.220 176.621 176.870 -0.048 0.000 1.033 105 L CA -0.864 53.944 54.840 -0.055 0.000 0.807 105 L CB 0.476 42.320 42.059 -0.359 0.000 1.209 105 L HN 0.401 nan 8.230 nan 0.000 0.423 106 A N 5.690 128.486 122.820 -0.041 0.000 2.498 106 A HA 0.334 4.654 4.320 -0.001 0.000 0.239 106 A C 0.070 177.634 177.584 -0.034 0.000 1.068 106 A CA -0.255 51.767 52.037 -0.024 0.000 0.766 106 A CB -0.276 18.713 19.000 -0.018 0.000 1.003 106 A HN 0.809 nan 8.150 nan 0.000 0.497 107 L N 3.527 124.741 121.223 -0.015 0.000 2.467 107 L HA 0.238 4.577 4.340 -0.001 0.000 0.270 107 L C -1.399 175.464 176.870 -0.011 0.000 1.205 107 L CA -1.376 53.458 54.840 -0.011 0.000 0.828 107 L CB 0.126 42.185 42.059 -0.001 0.000 1.101 107 L HN 0.609 nan 8.230 nan 0.000 0.479 108 P HA 0.053 nan 4.420 nan 0.000 0.276 108 P C -0.535 176.767 177.300 0.003 0.000 1.261 108 P CA -0.511 62.587 63.100 -0.003 0.000 0.800 108 P CB 0.961 32.662 31.700 0.001 0.000 1.066 109 S N 0.085 115.786 115.700 0.001 0.000 2.568 109 S HA -0.025 4.444 4.470 -0.001 0.000 0.282 109 S C 1.281 175.885 174.600 0.006 0.000 1.338 109 S CA -0.148 58.053 58.200 0.002 0.000 1.045 109 S CB 0.107 63.306 63.200 -0.001 0.000 0.873 109 S HN 0.439 nan 8.310 nan 0.000 0.516 110 K N 2.503 122.907 120.400 0.006 0.000 2.442 110 K HA 0.090 4.410 4.320 -0.001 0.000 0.198 110 K C 1.809 178.407 176.600 -0.003 0.000 1.042 110 K CA 1.175 57.466 56.287 0.006 0.000 0.958 110 K CB -0.004 32.498 32.500 0.005 0.000 0.766 110 K HN 0.652 nan 8.250 nan 0.000 0.474 111 R N 0.117 120.615 120.500 -0.004 0.000 2.317 111 R HA 0.056 4.396 4.340 -0.001 0.000 0.208 111 R C 0.125 176.422 176.300 -0.006 0.000 0.914 111 R CA -0.130 55.965 56.100 -0.007 0.000 1.060 111 R CB 0.154 30.449 30.300 -0.007 0.000 1.015 111 R HN 0.285 nan 8.270 nan 0.000 0.498 112 Q N 1.715 121.513 119.800 -0.002 0.000 2.263 112 Q HA 0.035 4.375 4.340 -0.001 0.000 0.289 112 Q C -0.926 175.073 176.000 -0.002 0.000 1.061 112 Q CA 0.277 56.080 55.803 -0.001 0.000 0.927 112 Q CB 0.771 29.511 28.738 0.002 0.000 1.154 112 Q HN -0.067 nan 8.270 nan 0.000 0.378 113 V N 4.851 124.763 119.914 -0.004 0.000 2.435 113 V HA 0.260 4.380 4.120 -0.001 0.000 0.290 113 V C -0.249 175.843 176.094 -0.004 0.000 1.030 113 V CA -0.774 61.523 62.300 -0.005 0.000 0.881 113 V CB 1.834 33.652 31.823 -0.008 0.000 0.983 113 V HN 0.610 nan 8.190 nan 0.000 0.445 114 V N 4.744 124.656 119.914 -0.003 0.000 2.247 114 V HA 0.508 4.628 4.120 -0.001 0.000 0.262 114 V C 0.767 176.857 176.094 -0.006 0.000 1.096 114 V CA -0.443 61.855 62.300 -0.003 0.000 0.895 114 V CB 0.696 32.519 31.823 -0.000 0.000 1.141 114 V HN 0.974 nan 8.190 nan 0.000 0.478 115 A N 3.721 126.537 122.820 -0.007 0.000 2.386 115 A HA 0.741 5.061 4.320 -0.001 0.000 0.248 115 A C 0.927 178.506 177.584 -0.008 0.000 1.082 115 A CA 0.217 52.249 52.037 -0.008 0.000 0.789 115 A CB 0.428 19.424 19.000 -0.007 0.000 1.025 115 A HN 1.195 nan 8.150 nan 0.000 0.490 116 A N 0.452 123.265 122.820 -0.010 0.000 2.531 116 A HA 0.465 4.785 4.320 -0.001 0.000 0.236 116 A C 1.623 179.202 177.584 -0.010 0.000 1.062 116 A CA 0.927 52.957 52.037 -0.012 0.000 0.760 116 A CB -0.705 18.286 19.000 -0.015 0.000 0.995 116 A HN 2.757 nan 8.150 nan 0.000 0.501 117 G N 1.524 110.318 108.800 -0.009 0.000 2.217 117 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 117 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 117 G C 0.511 175.408 174.900 -0.006 0.000 0.990 117 G CA 0.416 45.511 45.100 -0.008 0.000 0.627 117 G HN 1.267 nan 8.290 nan 0.000 0.522 118 T N 3.206 117.757 114.554 -0.005 0.000 2.928 118 T HA 0.422 4.771 4.350 -0.001 0.000 0.305 118 T C 0.579 175.278 174.700 -0.002 0.000 1.035 118 T CA 0.103 62.201 62.100 -0.004 0.000 1.145 118 T CB 0.711 69.577 68.868 -0.004 0.000 0.963 118 T HN 0.269 nan 8.240 nan 0.000 0.545 119 R N 2.145 122.644 120.500 -0.002 0.000 2.254 119 R HA 0.537 4.876 4.340 -0.001 0.000 0.318 119 R C -0.558 175.742 176.300 0.001 0.000 1.031 119 R CA -0.338 55.762 56.100 -0.000 0.000 0.905 119 R CB 0.388 30.688 30.300 -0.000 0.000 1.050 119 R HN 0.646 nan 8.270 nan 0.000 0.456 120 c N 0.309 118.910 118.600 0.003 0.000 3.259 120 c HA 0.753 5.322 4.570 -0.001 0.000 0.328 120 c C -0.066 174.029 174.090 0.007 0.000 1.425 120 c CA -0.677 55.654 56.329 0.005 0.000 1.465 120 c CB 2.235 44.748 42.510 0.004 0.000 1.890 120 c HN 0.945 nan 8.230 nan 0.000 0.450 121 S N 0.077 115.784 115.700 0.012 0.000 2.607 121 S HA 0.906 5.376 4.470 -0.001 0.000 0.273 121 S C -1.044 173.568 174.600 0.019 0.000 1.148 121 S CA -0.681 57.526 58.200 0.012 0.000 0.833 121 S CB 1.464 64.671 63.200 0.012 0.000 1.130 121 S HN 0.909 nan 8.310 nan 0.000 0.470 122 M N 0.408 120.014 119.600 0.010 0.000 2.691 122 M HA 1.020 5.500 4.480 -0.001 0.000 0.293 122 M C -0.823 175.467 176.300 -0.017 0.000 1.259 122 M CA -0.942 54.367 55.300 0.015 0.000 0.827 122 M CB 1.829 34.438 32.600 0.014 0.000 1.753 122 M HN 1.039 nan 8.290 nan 0.000 0.465 123 A N -0.037 122.764 122.820 -0.032 0.000 2.539 123 A HA 1.050 5.370 4.320 -0.001 0.000 0.296 123 A C -0.520 176.956 177.584 -0.180 0.000 1.073 123 A CA -0.149 51.807 52.037 -0.135 0.000 0.700 123 A CB 1.634 20.533 19.000 -0.168 0.000 1.296 123 A HN 1.571 nan 8.150 nan 0.000 0.405 124 G N -0.812 107.796 108.800 -0.322 0.000 2.451 124 G HA2 0.437 4.397 3.960 -0.001 0.000 0.292 124 G HA3 0.437 4.397 3.960 -0.001 0.000 0.292 124 G C -0.860 173.786 174.900 -0.424 0.000 1.427 124 G CA -0.454 44.466 45.100 -0.299 0.000 0.792 124 G HN 0.717 nan 8.290 nan 0.000 0.498 125 W N 1.053 122.238 121.300 -0.192 0.000 3.123 125 W HA 0.350 5.011 4.660 0.001 0.000 0.383 125 W C 1.166 177.549 176.519 -0.226 0.000 1.102 125 W CA -0.144 57.016 57.345 -0.309 0.000 1.865 125 W CB 0.828 29.921 29.460 -0.613 0.000 1.111 125 W HN 0.811 nan 8.180 nan 0.000 0.621 126 G N 1.044 109.892 108.800 0.079 0.000 2.712 126 G HA2 0.193 4.153 3.960 -0.001 0.000 0.258 126 G HA3 0.193 4.153 3.960 -0.001 0.000 0.258 126 G C -0.328 174.592 174.900 0.034 0.000 1.241 126 G CA -0.529 44.627 45.100 0.093 0.000 0.923 126 G HN -0.142 nan 8.290 nan 0.000 0.548 127 L N -0.242 121.002 121.223 0.036 0.000 2.514 127 L HA 0.123 4.463 4.340 -0.001 0.000 0.280 127 L C 2.176 179.023 176.870 -0.038 0.000 1.223 127 L CA 1.243 56.093 54.840 0.016 0.000 0.864 127 L CB 1.112 43.188 42.059 0.028 0.000 1.118 127 L HN 0.746 nan 8.230 nan 0.000 0.494 128 T N -1.729 112.776 114.554 -0.083 0.000 3.022 128 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 128 T C 0.337 174.739 174.700 -0.497 0.000 1.060 128 T CA 0.128 62.073 62.100 -0.258 0.000 1.013 128 T CB -0.194 68.498 68.868 -0.294 0.000 0.982 128 T HN 0.593 nan 8.240 nan 0.000 0.508 129 H N -0.011 119.061 119.070 0.004 0.000 3.012 129 H HA 0.579 5.135 4.556 -0.000 0.000 0.367 129 H C -0.991 174.340 175.328 0.005 0.000 1.211 129 H CA -1.132 54.917 56.048 0.003 0.000 1.139 129 H CB 1.364 31.128 29.762 0.004 0.000 1.838 129 H HN -0.021 nan 8.280 nan 0.000 0.550 130 Q N 0.996 120.880 119.800 0.140 0.000 2.269 130 Q HA 0.213 4.552 4.340 -0.001 0.000 0.300 130 Q C 1.039 177.083 176.000 0.074 0.000 1.070 130 Q CA 1.527 57.376 55.803 0.078 0.000 0.957 130 Q CB -0.119 28.653 28.738 0.056 0.000 1.131 130 Q HN 0.967 nan 8.270 nan 0.000 0.377 131 G N 2.630 111.463 108.800 0.056 0.000 2.168 131 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 131 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 131 G C 0.400 175.334 174.900 0.056 0.000 0.997 131 G CA 0.311 45.440 45.100 0.047 0.000 0.708 131 G HN 0.989 nan 8.290 nan 0.000 0.520 132 G N -0.950 107.899 108.800 0.082 0.000 2.773 132 G HA2 0.703 4.663 3.960 -0.001 0.000 0.186 132 G HA3 0.703 4.663 3.960 -0.001 0.000 0.186 132 G C 0.198 175.144 174.900 0.077 0.000 1.411 132 G CA -0.636 44.524 45.100 0.100 0.000 1.054 132 G HN 0.523 nan 8.290 nan 0.000 0.579 133 R N -1.320 119.231 120.500 0.084 0.000 2.892 133 R HA 0.480 4.820 4.340 -0.001 0.000 0.265 133 R C -0.465 175.869 176.300 0.056 0.000 1.025 133 R CA -0.834 55.303 56.100 0.063 0.000 0.982 133 R CB 1.750 32.083 30.300 0.055 0.000 1.185 133 R HN 0.268 nan 8.270 nan 0.000 0.484 134 L N 0.816 122.071 121.223 0.054 0.000 2.499 134 L HA 0.010 4.350 4.340 -0.001 0.000 0.281 134 L C 0.916 177.808 176.870 0.036 0.000 1.234 134 L CA 0.321 55.193 54.840 0.052 0.000 0.839 134 L CB 0.502 42.593 42.059 0.055 0.000 1.104 134 L HN 0.568 nan 8.230 nan 0.000 0.500 135 S N 0.773 116.495 115.700 0.036 0.000 2.562 135 S HA 0.105 4.574 4.470 -0.001 0.000 0.281 135 S C 1.173 175.814 174.600 0.068 0.000 1.333 135 S CA -0.370 57.848 58.200 0.030 0.000 1.052 135 S CB 0.541 63.736 63.200 -0.007 0.000 0.884 135 S HN 0.556 nan 8.310 nan 0.000 0.506 136 R N 1.810 122.332 120.500 0.036 0.000 2.236 136 R HA 0.084 4.424 4.340 -0.001 0.000 0.208 136 R C 0.424 176.756 176.300 0.053 0.000 1.036 136 R CA 0.666 56.784 56.100 0.029 0.000 1.001 136 R CB -0.193 30.112 30.300 0.008 0.000 0.896 136 R HN 0.570 nan 8.270 nan 0.000 0.464 137 V N -1.984 117.947 119.914 0.029 0.000 2.962 137 V HA 0.380 4.499 4.120 -0.001 0.000 0.313 137 V C -0.596 175.319 176.094 -0.298 0.000 1.099 137 V CA -1.677 60.529 62.300 -0.157 0.000 0.971 137 V CB 1.811 33.473 31.823 -0.268 0.000 1.028 137 V HN -0.141 nan 8.190 nan 0.000 0.430 138 L N 3.267 124.113 121.223 -0.628 0.000 2.410 138 L HA 0.544 4.883 4.340 -0.001 0.000 0.273 138 L C 0.314 176.881 176.870 -0.507 0.000 1.152 138 L CA 0.786 55.044 54.840 -0.971 0.000 0.855 138 L CB 0.074 41.580 42.059 -0.921 0.000 1.129 138 L HN 0.857 nan 8.230 nan 0.000 0.463 139 R N 3.402 123.623 120.500 -0.464 0.000 2.888 139 R HA 0.637 4.977 4.340 -0.001 0.000 0.266 139 R C -1.116 175.053 176.300 -0.219 0.000 1.020 139 R CA -0.866 55.083 56.100 -0.252 0.000 0.963 139 R CB 2.021 32.202 30.300 -0.199 0.000 1.197 139 R HN 0.776 nan 8.270 nan 0.000 0.481 140 E N 1.113 121.232 120.200 -0.136 0.000 2.392 140 E HA 0.619 4.969 4.350 -0.001 0.000 0.269 140 E C -1.557 175.002 176.600 -0.068 0.000 0.924 140 E CA -1.031 55.310 56.400 -0.099 0.000 0.784 140 E CB 2.109 31.764 29.700 -0.075 0.000 1.292 140 E HN 0.177 nan 8.360 nan 0.000 0.447 141 L N 1.253 122.448 121.223 -0.047 0.000 2.482 141 L HA 0.434 4.773 4.340 -0.001 0.000 0.263 141 L C -1.812 175.047 176.870 -0.018 0.000 0.957 141 L CA -0.467 54.354 54.840 -0.032 0.000 0.836 141 L CB 2.074 44.114 42.059 -0.031 0.000 1.324 141 L HN 0.556 nan 8.230 nan 0.000 0.406 142 D N 4.381 124.773 120.400 -0.013 0.000 2.350 142 D HA 0.593 5.233 4.640 -0.001 0.000 0.249 142 D C -0.714 175.584 176.300 -0.002 0.000 1.119 142 D CA 0.523 54.520 54.000 -0.006 0.000 0.886 142 D CB 1.216 42.012 40.800 -0.006 0.000 1.195 142 D HN 0.456 nan 8.370 nan 0.000 0.437 143 L N 1.636 122.860 121.223 0.002 0.000 2.431 143 L HA 0.334 4.674 4.340 -0.001 0.000 0.266 143 L C -0.207 176.666 176.870 0.005 0.000 0.978 143 L CA -0.918 53.926 54.840 0.006 0.000 0.822 143 L CB 2.178 44.243 42.059 0.011 0.000 1.310 143 L HN 0.305 nan 8.230 nan 0.000 0.409 144 Q N 1.840 121.643 119.800 0.004 0.000 2.274 144 Q HA 0.637 4.977 4.340 -0.001 0.000 0.260 144 Q C -1.195 174.807 176.000 0.002 0.000 0.974 144 Q CA -0.882 54.922 55.803 0.001 0.000 0.876 144 Q CB 2.355 31.092 28.738 -0.002 0.000 1.297 144 Q HN 0.376 nan 8.270 nan 0.000 0.446 145 V N 4.113 124.027 119.914 -0.000 0.000 2.572 145 V HA 0.102 4.221 4.120 -0.001 0.000 0.291 145 V C 0.422 176.512 176.094 -0.007 0.000 1.039 145 V CA -0.043 62.256 62.300 -0.002 0.000 1.055 145 V CB 0.046 31.866 31.823 -0.004 0.000 0.969 145 V HN 0.682 nan 8.190 nan 0.000 0.482 146 L N 2.827 124.045 121.223 -0.008 0.000 2.387 146 L HA 0.477 4.816 4.340 -0.001 0.000 0.266 146 L C 0.230 177.087 176.870 -0.023 0.000 1.059 146 L CA -0.806 54.023 54.840 -0.019 0.000 0.801 146 L CB 1.100 43.145 42.059 -0.023 0.000 1.223 146 L HN 0.591 nan 8.230 nan 0.000 0.456 147 D N -0.140 120.241 120.400 -0.032 0.000 2.401 147 D HA 0.012 4.652 4.640 -0.001 0.000 0.254 147 D C 0.926 177.210 176.300 -0.026 0.000 1.192 147 D CA 0.131 54.114 54.000 -0.028 0.000 0.885 147 D CB 1.275 42.055 40.800 -0.032 0.000 1.147 147 D HN 0.470 nan 8.370 nan 0.000 0.478 148 T N 3.719 118.262 114.554 -0.019 0.000 2.720 148 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 148 T C 1.817 176.517 174.700 0.000 0.000 1.037 148 T CA 1.239 63.330 62.100 -0.014 0.000 1.144 148 T CB -0.147 68.708 68.868 -0.022 0.000 0.864 148 T HN 0.467 nan 8.240 nan 0.000 0.444 149 R N 0.417 120.915 120.500 -0.003 0.000 2.091 149 R HA -0.049 4.291 4.340 -0.001 0.000 0.238 149 R C 2.551 178.854 176.300 0.006 0.000 1.136 149 R CA 1.536 57.640 56.100 0.007 0.000 0.959 149 R CB -0.348 29.954 30.300 0.003 0.000 0.856 149 R HN 0.379 nan 8.270 nan 0.000 0.437 150 M N -0.101 119.483 119.600 -0.026 0.000 2.117 150 M HA -0.199 4.280 4.480 -0.001 0.000 0.262 150 M C 2.006 178.242 176.300 -0.106 0.000 1.065 150 M CA 1.665 56.921 55.300 -0.074 0.000 1.114 150 M CB -0.121 32.409 32.600 -0.117 0.000 1.361 150 M HN 0.374 nan 8.290 nan 0.000 0.408 151 c N 1.116 119.689 118.600 -0.044 0.000 2.419 151 c HA -0.071 4.498 4.570 -0.001 0.000 0.283 151 c C 1.999 176.245 174.090 0.260 0.000 1.373 151 c CA 0.725 57.102 56.329 0.081 0.000 1.781 151 c CB -1.721 40.873 42.510 0.140 0.000 1.886 151 c HN 0.598 nan 8.230 nan 0.000 0.520 152 N N 1.246 120.047 118.700 0.169 0.000 2.398 152 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 152 N C 0.417 176.042 175.510 0.193 0.000 1.122 152 N CA 0.123 53.293 53.050 0.199 0.000 0.866 152 N CB -0.514 38.041 38.487 0.113 0.000 0.970 152 N HN 0.628 nan 8.380 nan 0.000 0.462 153 N N 0.925 119.739 118.700 0.191 0.000 2.329 153 N HA -0.095 4.645 4.740 -0.001 0.000 0.237 153 N C 1.260 176.915 175.510 0.242 0.000 1.258 153 N CA 0.486 53.658 53.050 0.204 0.000 0.866 153 N CB 0.841 39.464 38.487 0.228 0.000 1.102 153 N HN 0.111 nan 8.380 nan 0.000 0.440 154 S N 3.477 119.274 115.700 0.161 0.000 2.400 154 S HA -0.105 4.365 4.470 -0.001 0.000 0.232 154 S C 1.453 176.092 174.600 0.064 0.000 1.025 154 S CA 0.685 58.945 58.200 0.100 0.000 0.993 154 S CB -0.025 63.207 63.200 0.054 0.000 0.808 154 S HN 0.608 nan 8.310 nan 0.000 0.478 155 R N -0.234 120.328 120.500 0.103 0.000 2.275 155 R HA 0.327 4.666 4.340 -0.001 0.000 0.199 155 R C 0.443 176.611 176.300 -0.220 0.000 0.989 155 R CA 0.295 56.334 56.100 -0.101 0.000 1.016 155 R CB -0.473 29.739 30.300 -0.146 0.000 0.918 155 R HN 0.510 nan 8.270 nan 0.000 0.473 156 F N -1.860 118.131 119.950 0.068 0.000 2.283 156 F HA 0.146 4.673 4.527 0.001 0.000 0.190 156 F C 1.432 177.180 175.800 -0.088 0.000 1.255 156 F CA -0.487 57.532 58.000 0.032 0.000 1.215 156 F CB -0.738 38.338 39.000 0.127 0.000 1.703 156 F HN -0.183 nan 8.300 nan 0.000 0.386 157 W N 0.763 122.238 121.300 0.293 0.000 3.180 157 W HA 0.149 4.809 4.660 -0.001 0.000 0.254 157 W C 0.403 176.987 176.519 0.108 0.000 1.318 157 W CA 0.354 57.794 57.345 0.158 0.000 1.608 157 W CB -0.505 29.032 29.460 0.127 0.000 1.124 157 W HN 0.232 nan 8.180 nan 0.000 0.694 158 N N 0.698 119.563 118.700 0.275 0.000 2.725 158 N HA -0.214 4.525 4.740 -0.001 0.000 0.251 158 N C 0.817 176.424 175.510 0.161 0.000 1.031 158 N CA 1.607 54.760 53.050 0.170 0.000 0.720 158 N CB -1.169 37.382 38.487 0.107 0.000 0.930 158 N HN 0.400 nan 8.380 nan 0.000 0.543 159 G N -1.677 107.225 108.800 0.169 0.000 2.148 159 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.254 159 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.254 159 G C 0.850 175.810 174.900 0.101 0.000 0.981 159 G CA 1.260 46.427 45.100 0.113 0.000 0.670 159 G HN 1.541 nan 8.290 nan 0.000 0.528 160 S N -0.930 114.860 115.700 0.150 0.000 2.524 160 S HA 0.458 4.927 4.470 -0.001 0.000 0.216 160 S C 1.021 175.624 174.600 0.005 0.000 0.987 160 S CA -0.043 58.221 58.200 0.106 0.000 0.909 160 S CB 0.136 63.457 63.200 0.202 0.000 0.781 160 S HN 0.515 nan 8.310 nan 0.000 0.521 161 L N 3.391 124.597 121.223 -0.029 0.000 2.276 161 L HA 0.446 4.786 4.340 -0.001 0.000 0.286 161 L C 0.636 177.464 176.870 -0.069 0.000 1.061 161 L CA -0.622 54.138 54.840 -0.133 0.000 0.807 161 L CB 1.381 43.320 42.059 -0.200 0.000 1.177 161 L HN 0.336 nan 8.230 nan 0.000 0.429 162 S N 2.621 118.277 115.700 -0.074 0.000 2.693 162 S HA 0.424 4.894 4.470 -0.001 0.000 0.276 162 S C -1.884 172.688 174.600 -0.046 0.000 1.192 162 S CA -1.246 56.925 58.200 -0.047 0.000 0.994 162 S CB 1.302 64.476 63.200 -0.043 0.000 1.012 162 S HN 0.402 nan 8.310 nan 0.000 0.550 163 P HA 0.018 nan 4.420 nan 0.000 0.223 163 P C 0.930 178.212 177.300 -0.030 0.000 1.144 163 P CA 0.927 64.007 63.100 -0.034 0.000 0.783 163 P CB -0.083 31.596 31.700 -0.035 0.000 0.771 164 S N -1.930 113.756 115.700 -0.024 0.000 2.562 164 S HA 0.095 4.565 4.470 -0.001 0.000 0.221 164 S C 0.881 175.497 174.600 0.027 0.000 0.975 164 S CA 0.512 58.722 58.200 0.018 0.000 0.918 164 S CB -0.351 62.884 63.200 0.058 0.000 0.772 164 S HN 0.057 nan 8.310 nan 0.000 0.531 165 M N 1.599 121.181 119.600 -0.029 0.000 2.342 165 M HA 0.391 4.871 4.480 -0.001 0.000 0.332 165 M C -0.422 175.844 176.300 -0.057 0.000 1.166 165 M CA -0.802 54.459 55.300 -0.067 0.000 1.086 165 M CB 0.848 33.357 32.600 -0.151 0.000 1.541 165 M HN -0.231 nan 8.290 nan 0.000 0.462 166 V N 1.822 121.704 119.914 -0.054 0.000 2.357 166 V HA 0.293 4.412 4.120 -0.001 0.000 0.284 166 V C -0.319 175.748 176.094 -0.045 0.000 1.018 166 V CA -0.936 61.342 62.300 -0.036 0.000 0.841 166 V CB 1.631 33.446 31.823 -0.013 0.000 0.991 166 V HN 1.015 nan 8.190 nan 0.000 0.437 167 c N 7.254 125.831 118.600 -0.039 0.000 2.401 167 c HA 0.794 5.364 4.570 -0.001 0.000 0.365 167 c C -0.196 173.908 174.090 0.023 0.000 1.250 167 c CA -0.340 55.985 56.329 -0.008 0.000 2.131 167 c CB -0.506 42.008 42.510 0.006 0.000 2.445 167 c HN 0.856 nan 8.230 nan 0.000 0.550 168 L N 4.768 126.025 121.223 0.056 0.000 2.371 168 L HA 0.808 5.147 4.340 -0.001 0.000 0.262 168 L C -0.198 176.706 176.870 0.056 0.000 1.006 168 L CA -0.441 54.426 54.840 0.045 0.000 0.818 168 L CB 1.848 43.932 42.059 0.043 0.000 1.354 168 L HN 0.773 nan 8.230 nan 0.000 0.415 169 A N 1.210 124.050 122.820 0.032 0.000 2.398 169 A HA 0.885 5.204 4.320 -0.001 0.000 0.301 169 A C -0.492 177.101 177.584 0.015 0.000 1.041 169 A CA -0.353 51.700 52.037 0.026 0.000 0.711 169 A CB 1.589 20.596 19.000 0.012 0.000 1.240 169 A HN 0.769 nan 8.150 nan 0.000 0.420 170 A N 0.919 123.747 122.820 0.013 0.000 2.296 170 A HA 0.483 4.803 4.320 -0.001 0.000 0.264 170 A C 0.536 178.120 177.584 -0.001 0.000 1.097 170 A CA -0.035 52.005 52.037 0.004 0.000 0.811 170 A CB 0.107 19.107 19.000 0.001 0.000 1.072 170 A HN 0.772 nan 8.150 nan 0.000 0.495 171 D N -0.458 119.940 120.400 -0.004 0.000 2.312 171 D HA 0.004 4.644 4.640 -0.001 0.000 0.211 171 D C 0.812 177.108 176.300 -0.006 0.000 0.964 171 D CA 1.568 55.565 54.000 -0.005 0.000 0.877 171 D CB -0.009 40.788 40.800 -0.005 0.000 0.924 171 D HN 0.532 nan 8.370 nan 0.000 0.515 172 S N -0.813 114.883 115.700 -0.007 0.000 2.661 172 S HA 0.301 4.770 4.470 -0.001 0.000 0.285 172 S C 0.753 175.346 174.600 -0.012 0.000 1.138 172 S CA -0.846 57.349 58.200 -0.009 0.000 0.855 172 S CB 2.554 65.749 63.200 -0.007 0.000 1.136 172 S HN -0.269 nan 8.310 nan 0.000 0.484 173 K N 0.486 120.876 120.400 -0.016 0.000 2.283 173 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 173 K C -0.246 176.343 176.600 -0.019 0.000 1.048 173 K CA 0.967 57.239 56.287 -0.026 0.000 0.948 173 K CB -0.374 32.105 32.500 -0.034 0.000 0.742 173 K HN 0.622 nan 8.250 nan 0.000 0.458 174 D N 1.442 121.836 120.400 -0.011 0.000 2.525 174 D HA 0.086 4.726 4.640 -0.001 0.000 0.229 174 D C -0.265 176.031 176.300 -0.008 0.000 1.202 174 D CA 0.144 54.141 54.000 -0.005 0.000 0.828 174 D CB 0.473 41.275 40.800 0.003 0.000 1.008 174 D HN 0.182 nan 8.370 nan 0.000 0.493 175 Q N 0.401 120.195 119.800 -0.011 0.000 2.337 175 Q HA 0.758 5.098 4.340 -0.001 0.000 0.270 175 Q C -1.001 174.993 176.000 -0.011 0.000 1.043 175 Q CA -0.809 54.984 55.803 -0.016 0.000 0.794 175 Q CB 3.168 31.897 28.738 -0.016 0.000 1.281 175 Q HN 0.112 nan 8.270 nan 0.000 0.446 176 A N 2.735 125.546 122.820 -0.015 0.000 2.599 176 A HA 0.680 5.000 4.320 -0.001 0.000 0.294 176 A C -2.928 174.649 177.584 -0.011 0.000 1.055 176 A CA -1.246 50.789 52.037 -0.004 0.000 0.683 176 A CB 1.127 20.130 19.000 0.004 0.000 1.278 176 A HN 0.401 nan 8.150 nan 0.000 0.412 177 P HA 0.510 nan 4.420 nan 0.000 0.272 177 P C -0.303 176.993 177.300 -0.008 0.000 1.230 177 P CA -0.212 62.887 63.100 -0.002 0.000 0.788 177 P CB 0.719 32.428 31.700 0.015 0.000 0.949 178 c N 1.186 119.780 118.600 -0.010 0.000 3.332 178 c HA 0.368 4.938 4.570 -0.001 0.000 0.329 178 c C -0.388 173.696 174.090 -0.010 0.000 1.434 178 c CA -0.826 55.491 56.329 -0.020 0.000 1.314 178 c CB 1.244 43.745 42.510 -0.014 0.000 1.664 178 c HN 0.634 nan 8.230 nan 0.000 0.457 179 K N 1.003 121.387 120.400 -0.026 0.000 2.441 179 K HA 0.315 4.635 4.320 -0.001 0.000 0.273 179 K C 1.049 177.692 176.600 0.071 0.000 1.090 179 K CA 1.879 58.159 56.287 -0.013 0.000 1.158 179 K CB -0.383 32.115 32.500 -0.002 0.000 0.847 179 K HN 1.432 nan 8.250 nan 0.000 0.483 180 G N 3.709 112.576 108.800 0.112 0.000 2.253 180 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.209 180 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.209 180 G C 0.466 175.564 174.900 0.331 0.000 0.997 180 G CA 0.152 45.408 45.100 0.260 0.000 0.640 180 G HN 0.722 nan 8.290 nan 0.000 0.496 181 D N 1.138 121.644 120.400 0.176 0.000 2.305 181 D HA 0.134 4.774 4.640 -0.001 0.000 0.206 181 D C 1.929 178.310 176.300 0.135 0.000 0.974 181 D CA 1.059 55.146 54.000 0.145 0.000 0.871 181 D CB 0.176 41.014 40.800 0.063 0.000 0.947 181 D HN 0.675 nan 8.370 nan 0.000 0.516 182 S N -0.868 114.911 115.700 0.131 0.000 2.579 182 S HA 0.354 4.824 4.470 -0.001 0.000 0.275 182 S C 1.457 176.121 174.600 0.107 0.000 1.345 182 S CA 0.355 58.650 58.200 0.159 0.000 1.031 182 S CB 1.635 65.023 63.200 0.313 0.000 0.892 182 S HN 0.349 nan 8.310 nan 0.000 0.529 183 G N 1.672 110.519 108.800 0.079 0.000 2.241 183 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.244 183 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.244 183 G C 0.581 175.525 174.900 0.073 0.000 0.998 183 G CA 0.088 45.203 45.100 0.024 0.000 0.621 183 G HN 1.489 nan 8.290 nan 0.000 0.519 184 G N 1.151 110.015 108.800 0.106 0.000 2.606 184 G HA2 0.573 4.532 3.960 -0.001 0.000 0.252 184 G HA3 0.573 4.532 3.960 -0.001 0.000 0.252 184 G C -1.804 173.153 174.900 0.096 0.000 1.206 184 G CA -0.164 45.010 45.100 0.123 0.000 0.861 184 G HN 0.360 nan 8.290 nan 0.000 0.561 185 P HA 0.246 nan 4.420 nan 0.000 0.278 185 P C -0.768 176.564 177.300 0.052 0.000 1.238 185 P CA -0.583 62.558 63.100 0.069 0.000 0.794 185 P CB 1.694 33.426 31.700 0.055 0.000 0.955 186 L N 4.387 125.622 121.223 0.021 0.000 2.272 186 L HA 0.424 4.764 4.340 -0.001 0.000 0.289 186 L C -0.529 176.335 176.870 -0.010 0.000 1.032 186 L CA -0.705 54.143 54.840 0.014 0.000 0.810 186 L CB 1.125 43.192 42.059 0.013 0.000 1.205 186 L HN 0.226 nan 8.230 nan 0.000 0.422 187 V N 2.243 122.154 119.914 -0.005 0.000 2.513 187 V HA 0.763 4.882 4.120 -0.001 0.000 0.299 187 V C -0.357 175.732 176.094 -0.008 0.000 1.035 187 V CA -0.593 61.691 62.300 -0.026 0.000 0.889 187 V CB 1.087 32.890 31.823 -0.033 0.000 0.988 187 V HN 0.887 nan 8.190 nan 0.000 0.440 188 c N 3.067 121.659 118.600 -0.014 0.000 2.779 188 c HA 1.035 5.605 4.570 -0.001 0.000 0.314 188 c C 0.808 174.895 174.090 -0.005 0.000 1.231 188 c CA 0.279 56.605 56.329 -0.006 0.000 1.652 188 c CB 0.848 43.354 42.510 -0.006 0.000 2.198 188 c HN 2.050 nan 8.230 nan 0.000 0.483 189 G N 1.666 110.465 108.800 -0.002 0.000 2.829 189 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.628 189 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.628 189 G C 0.437 175.338 174.900 0.002 0.000 1.412 189 G CA 0.261 45.360 45.100 -0.001 0.000 0.864 189 G HN 1.060 nan 8.290 nan 0.000 0.544 190 K N -0.191 120.210 120.400 0.002 0.000 2.113 190 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 190 K C 2.499 179.103 176.600 0.007 0.000 1.047 190 K CA 2.493 58.782 56.287 0.005 0.000 0.928 190 K CB -0.729 31.773 32.500 0.003 0.000 0.716 190 K HN 1.008 nan 8.250 nan 0.000 0.446 191 G N 0.481 109.283 108.800 0.003 0.000 2.848 191 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.208 191 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.208 191 G C -0.316 174.585 174.900 0.002 0.000 1.152 191 G CA -0.195 44.907 45.100 0.003 0.000 0.789 191 G HN 0.311 nan 8.290 nan 0.000 0.531 192 R N -0.924 119.578 120.500 0.003 0.000 3.251 192 R HA -0.145 4.195 4.340 -0.001 0.000 0.249 192 R C -0.374 175.906 176.300 -0.034 0.000 0.949 192 R CA 0.370 56.471 56.100 0.001 0.000 0.645 192 R CB -2.698 27.622 30.300 0.034 0.000 1.065 192 R HN 0.262 nan 8.270 nan 0.000 0.452 193 V N 1.541 121.433 119.914 -0.036 0.000 2.546 193 V HA 0.135 4.255 4.120 -0.001 0.000 0.284 193 V C 1.070 177.120 176.094 -0.073 0.000 1.050 193 V CA -0.789 61.480 62.300 -0.052 0.000 0.981 193 V CB 1.436 33.241 31.823 -0.030 0.000 0.990 193 V HN 0.309 nan 8.190 nan 0.000 0.474 194 L N 4.972 126.133 121.223 -0.103 0.000 2.534 194 L HA 0.383 4.722 4.340 -0.001 0.000 0.271 194 L C 0.813 177.654 176.870 -0.048 0.000 1.178 194 L CA 1.270 56.046 54.840 -0.106 0.000 0.907 194 L CB 0.534 42.520 42.059 -0.123 0.000 1.164 194 L HN 0.784 nan 8.230 nan 0.000 0.482 195 A N 3.473 126.274 122.820 -0.032 0.000 2.140 195 A HA 0.729 5.048 4.320 -0.001 0.000 0.199 195 A C 0.678 178.267 177.584 0.008 0.000 1.416 195 A CA 0.534 52.567 52.037 -0.007 0.000 1.018 195 A CB 0.023 19.018 19.000 -0.007 0.000 1.117 195 A HN 0.902 nan 8.150 nan 0.000 0.480 196 G N -1.484 107.318 108.800 0.003 0.000 2.608 196 G HA2 0.504 4.464 3.960 -0.001 0.000 0.291 196 G HA3 0.504 4.464 3.960 -0.001 0.000 0.291 196 G C -1.908 172.998 174.900 0.009 0.000 1.425 196 G CA -0.269 44.838 45.100 0.011 0.000 0.787 196 G HN 0.436 nan 8.290 nan 0.000 0.484 197 V N 1.029 120.947 119.914 0.007 0.000 2.407 197 V HA 0.378 4.497 4.120 -0.001 0.000 0.291 197 V C 0.335 176.448 176.094 0.032 0.000 1.018 197 V CA -0.586 61.724 62.300 0.017 0.000 0.842 197 V CB 1.301 33.122 31.823 -0.003 0.000 0.996 197 V HN 0.671 nan 8.190 nan 0.000 0.426 198 L N 3.751 125.007 121.223 0.054 0.000 2.578 198 L HA 0.085 4.425 4.340 -0.001 0.000 0.279 198 L C 1.043 177.992 176.870 0.131 0.000 1.227 198 L CA 0.993 55.880 54.840 0.078 0.000 0.900 198 L CB 0.697 42.805 42.059 0.082 0.000 1.144 198 L HN 0.772 nan 8.230 nan 0.000 0.496 199 S N 2.739 118.522 115.700 0.138 0.000 2.623 199 S HA 0.363 4.832 4.470 -0.001 0.000 0.278 199 S C -0.241 174.509 174.600 0.250 0.000 1.148 199 S CA -0.724 57.613 58.200 0.229 0.000 1.028 199 S CB 0.519 63.793 63.200 0.124 0.000 1.145 199 S HN 0.321 nan 8.310 nan 0.000 0.523 200 F N 2.489 122.398 119.950 -0.068 0.000 2.608 200 F HA 0.205 4.731 4.527 -0.001 0.000 0.380 200 F C 0.468 176.265 175.800 -0.007 0.000 1.083 200 F CA 0.188 58.014 58.000 -0.291 0.000 1.266 200 F CB 0.088 38.851 39.000 -0.394 0.000 1.076 200 F HN 0.326 nan 8.300 nan 0.000 0.574 201 S N 3.943 119.299 115.700 -0.574 0.000 2.565 201 S HA 0.163 4.632 4.470 -0.001 0.000 0.276 201 S C 0.027 174.425 174.600 -0.337 0.000 1.326 201 S CA -0.832 57.176 58.200 -0.318 0.000 1.045 201 S CB 0.870 63.929 63.200 -0.235 0.000 0.918 201 S HN 0.701 nan 8.310 nan 0.000 0.505 202 S N 1.762 117.448 115.700 -0.024 0.000 2.560 202 S HA 0.049 4.518 4.470 -0.001 0.000 0.284 202 S C 1.607 176.203 174.600 -0.008 0.000 1.327 202 S CA -0.447 57.788 58.200 0.059 0.000 1.055 202 S CB 0.392 63.629 63.200 0.061 0.000 0.868 202 S HN 0.701 nan 8.310 nan 0.000 0.506 203 R N 2.168 122.708 120.500 0.066 0.000 2.096 203 R HA -0.104 4.235 4.340 -0.001 0.000 0.240 203 R C 0.090 176.402 176.300 0.021 0.000 1.139 203 R CA 1.226 57.355 56.100 0.049 0.000 0.952 203 R CB -0.198 30.159 30.300 0.096 0.000 0.854 203 R HN 0.500 nan 8.270 nan 0.000 0.436 204 V N 1.364 121.292 119.914 0.023 0.000 2.339 204 V HA -0.006 4.114 4.120 -0.001 0.000 0.261 204 V C 1.265 177.364 176.094 0.007 0.000 1.058 204 V CA -0.431 61.877 62.300 0.014 0.000 0.897 204 V CB 0.754 32.585 31.823 0.013 0.000 1.052 204 V HN 0.490 nan 8.190 nan 0.000 0.480 205 c N 2.978 121.580 118.600 0.004 0.000 2.413 205 c HA -0.117 4.452 4.570 -0.001 0.000 0.277 205 c C 2.421 176.514 174.090 0.006 0.000 1.265 205 c CA 1.614 57.943 56.329 -0.000 0.000 1.752 205 c CB -0.940 41.567 42.510 -0.005 0.000 1.998 205 c HN 0.928 nan 8.230 nan 0.000 0.489 206 T N -1.905 112.651 114.554 0.003 0.000 3.244 206 T HA 0.042 4.392 4.350 -0.001 0.000 0.254 206 T C 0.013 174.702 174.700 -0.019 0.000 1.024 206 T CA -0.066 62.032 62.100 -0.004 0.000 0.920 206 T CB -0.487 68.378 68.868 -0.004 0.000 1.042 206 T HN 0.414 nan 8.240 nan 0.000 0.572 207 D N 2.561 122.952 120.400 -0.015 0.000 2.426 207 D HA -0.039 4.600 4.640 -0.001 0.000 0.261 207 D C 1.451 177.705 176.300 -0.076 0.000 1.245 207 D CA -0.420 53.563 54.000 -0.029 0.000 0.917 207 D CB 0.346 41.129 40.800 -0.028 0.000 1.123 207 D HN 0.597 nan 8.370 nan 0.000 0.508 208 I N 0.865 121.335 120.570 -0.167 0.000 2.614 208 I HA -0.117 4.052 4.170 -0.001 0.000 0.258 208 I C 0.934 176.759 176.117 -0.487 0.000 1.189 208 I CA 0.857 61.954 61.300 -0.338 0.000 1.462 208 I CB -0.333 37.367 38.000 -0.499 0.000 1.092 208 I HN 0.072 nan 8.210 nan 0.000 0.442 209 F N 1.777 121.595 119.950 -0.220 0.000 2.660 209 F HA 0.347 4.874 4.527 -0.000 0.000 0.302 209 F C 0.575 176.164 175.800 -0.352 0.000 1.103 209 F CA -0.027 57.676 58.000 -0.495 0.000 1.340 209 F CB 0.116 38.735 39.000 -0.634 0.000 1.048 209 F HN -0.086 nan 8.300 nan 0.000 0.551 210 K N 0.899 121.219 120.400 -0.133 0.000 2.842 210 K HA 0.321 4.641 4.320 -0.001 0.000 0.176 210 K C -2.821 173.849 176.600 0.116 0.000 1.080 210 K CA -1.757 54.340 56.287 -0.317 0.000 0.954 210 K CB 0.706 32.926 32.500 -0.466 0.000 1.203 210 K HN -0.093 nan 8.250 nan 0.000 0.611 211 P HA 0.015 nan 4.420 nan 0.000 0.264 211 P C -2.385 175.184 177.300 0.448 0.000 1.183 211 P CA -0.641 62.674 63.100 0.358 0.000 0.763 211 P CB -0.121 31.795 31.700 0.359 0.000 0.807 212 P HA 0.005 nan 4.420 nan 0.000 0.268 212 P C -0.645 176.757 177.300 0.169 0.000 1.208 212 P CA 0.257 63.492 63.100 0.225 0.000 0.777 212 P CB 0.298 32.071 31.700 0.122 0.000 0.875 213 V N -1.585 118.391 119.914 0.104 0.000 2.876 213 V HA 0.948 5.067 4.120 -0.001 0.000 0.312 213 V C -0.811 175.281 176.094 -0.004 0.000 1.085 213 V CA -1.319 60.966 62.300 -0.026 0.000 0.945 213 V CB 1.705 33.377 31.823 -0.253 0.000 1.017 213 V HN 0.678 nan 8.190 nan 0.000 0.428 214 A N 1.948 124.757 122.820 -0.020 0.000 2.454 214 A HA 0.858 5.177 4.320 -0.001 0.000 0.302 214 A C -0.048 177.525 177.584 -0.020 0.000 1.079 214 A CA -0.664 51.373 52.037 0.000 0.000 0.731 214 A CB 1.742 20.750 19.000 0.012 0.000 1.299 214 A HN 0.991 nan 8.150 nan 0.000 0.413 215 T N 2.230 116.772 114.554 -0.020 0.000 2.794 215 T HA 0.492 4.841 4.350 -0.001 0.000 0.296 215 T C 0.657 175.363 174.700 0.011 0.000 0.949 215 T CA 0.494 62.576 62.100 -0.030 0.000 1.101 215 T CB 0.829 69.621 68.868 -0.127 0.000 0.905 215 T HN 1.149 nan 8.240 nan 0.000 0.516 216 A N 3.414 126.273 122.820 0.065 0.000 2.520 216 A HA 0.250 4.569 4.320 -0.001 0.000 0.245 216 A C 1.500 179.189 177.584 0.174 0.000 1.072 216 A CA -0.462 51.630 52.037 0.091 0.000 0.761 216 A CB 0.050 19.096 19.000 0.078 0.000 1.004 216 A HN 0.774 nan 8.150 nan 0.000 0.499 217 V N 3.023 123.012 119.914 0.125 0.000 2.488 217 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 217 V C 2.881 179.098 176.094 0.204 0.000 1.046 217 V CA 2.250 64.647 62.300 0.162 0.000 1.053 217 V CB -1.208 30.662 31.823 0.078 0.000 0.679 217 V HN 1.030 nan 8.190 nan 0.000 0.458 218 A N 0.957 123.848 122.820 0.118 0.000 1.917 218 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 218 A C 0.393 178.006 177.584 0.048 0.000 1.182 218 A CA 2.267 54.346 52.037 0.069 0.000 0.633 218 A CB -1.932 17.085 19.000 0.029 0.000 0.819 218 A HN 0.551 nan 8.150 nan 0.000 0.448 219 P HA -0.068 nan 4.420 nan 0.000 0.230 219 P C 0.132 177.233 177.300 -0.332 0.000 1.158 219 P CA 0.916 63.899 63.100 -0.196 0.000 0.769 219 P CB -0.139 31.363 31.700 -0.329 0.000 0.807 220 Y N -2.627 117.717 120.300 0.073 0.000 2.467 220 Y HA 0.099 4.648 4.550 -0.002 0.000 0.250 220 Y C 2.031 178.065 175.900 0.224 0.000 1.155 220 Y CA -0.137 58.074 58.100 0.185 0.000 1.249 220 Y CB -0.388 38.197 38.460 0.208 0.000 1.146 220 Y HN -0.284 nan 8.280 nan 0.000 0.524 221 V N -0.846 119.197 119.914 0.215 0.000 2.343 221 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 221 V C 2.103 178.250 176.094 0.088 0.000 1.051 221 V CA 2.378 64.752 62.300 0.124 0.000 1.036 221 V CB -0.550 31.310 31.823 0.062 0.000 0.654 221 V HN 0.364 nan 8.190 nan 0.000 0.451 222 S N -1.342 114.415 115.700 0.094 0.000 2.368 222 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 222 S C 1.505 176.165 174.600 0.099 0.000 1.030 222 S CA 1.818 60.058 58.200 0.067 0.000 0.999 222 S CB -0.470 62.765 63.200 0.058 0.000 0.844 222 S HN 0.804 nan 8.310 nan 0.000 0.459 223 W N 2.372 123.677 121.300 0.007 0.000 2.358 223 W HA -0.068 4.591 4.660 -0.002 0.000 0.303 223 W C 1.624 178.108 176.519 -0.058 0.000 1.208 223 W CA 0.965 58.311 57.345 0.001 0.000 1.274 223 W CB -0.576 28.951 29.460 0.112 0.000 1.138 223 W HN 0.200 nan 8.180 nan 0.000 0.515 224 I N 0.826 121.313 120.570 -0.138 0.000 2.163 224 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 224 I C 2.655 178.488 176.117 -0.474 0.000 1.085 224 I CA 1.782 62.796 61.300 -0.478 0.000 1.347 224 I CB -0.705 37.177 38.000 -0.196 0.000 1.044 224 I HN -0.055 nan 8.210 nan 0.000 0.408 225 R N 0.806 121.154 120.500 -0.254 0.000 2.105 225 R HA -0.170 4.170 4.340 -0.001 0.000 0.239 225 R C 2.279 178.419 176.300 -0.267 0.000 1.135 225 R CA 1.248 57.212 56.100 -0.227 0.000 0.967 225 R CB -0.339 29.895 30.300 -0.110 0.000 0.861 225 R HN 0.412 nan 8.270 nan 0.000 0.442 226 K N 0.252 120.501 120.400 -0.252 0.000 2.057 226 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 226 K C 2.132 178.530 176.600 -0.336 0.000 1.050 226 K CA 1.183 57.338 56.287 -0.219 0.000 0.935 226 K CB -0.025 32.397 32.500 -0.131 0.000 0.715 226 K HN 0.001 nan 8.250 nan 0.000 0.439 227 V N 1.458 121.029 119.914 -0.571 0.000 2.307 227 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 227 V C 2.473 178.075 176.094 -0.821 0.000 1.045 227 V CA 2.333 64.204 62.300 -0.714 0.000 1.024 227 V CB -0.779 30.388 31.823 -1.092 0.000 0.651 227 V HN 0.533 nan 8.190 nan 0.000 0.449 228 T N -2.077 111.874 114.554 -1.004 0.000 3.072 228 T HA 0.134 4.483 4.350 -0.001 0.000 0.266 228 T C 1.635 176.061 174.700 -0.457 0.000 1.127 228 T CA 1.006 62.475 62.100 -1.052 0.000 1.107 228 T CB 0.028 68.197 68.868 -1.165 0.000 0.910 228 T HN 1.014 nan 8.240 nan 0.000 0.513 229 G N 1.866 110.476 108.800 -0.316 0.000 2.168 229 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.263 229 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.263 229 G C 0.139 174.980 174.900 -0.100 0.000 0.977 229 G CA -0.079 44.930 45.100 -0.151 0.000 0.659 229 G HN 0.606 nan 8.290 nan 0.000 0.533 230 R N 1.100 121.524 120.500 -0.127 0.000 2.247 230 R HA 0.522 4.861 4.340 -0.001 0.000 0.329 230 R C 0.460 176.729 176.300 -0.051 0.000 1.014 230 R CA -0.196 55.881 56.100 -0.038 0.000 0.907 230 R CB 1.012 31.341 30.300 0.048 0.000 1.146 230 R HN 0.225 nan 8.270 nan 0.000 0.499 231 S N 0.000 115.679 115.700 -0.034 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 231 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517