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 1gz6_1_D DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGGGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE SAADKVVEEI RRRGGKAVAN YDSVEAGEKL VKTALDTFGR IDVVVNNAGI DATA SEQUENCE LRDRSFSRIS DEDWDIIQRV HLRGSFQVTR AAWDHXKKQN YGRIIXTASA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANTLVIEG RKNNIHCNTI APNAGSRXTE DATA SEQUENCE TVXPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRKRNQ PXTPEAVRDN WVKICDFSNA SKPKSIQEST GGIIEVLHKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.556 174.600 -0.074 0.000 1.055 3 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 4 P HA 0.317 nan 4.420 nan 0.000 0.268 4 P C -0.887 176.354 177.300 -0.099 0.000 1.205 4 P CA -0.356 62.701 63.100 -0.072 0.000 0.771 4 P CB 0.199 31.878 31.700 -0.036 0.000 0.858 5 L N 3.680 124.806 121.223 -0.162 0.000 2.361 5 L HA 0.258 4.598 4.340 0.000 0.000 0.278 5 L C 1.299 178.107 176.870 -0.103 0.000 1.113 5 L CA -0.009 54.640 54.840 -0.317 0.000 0.849 5 L CB -0.061 41.737 42.059 -0.434 0.000 1.155 5 L HN 0.296 nan 8.230 nan 0.000 0.452 6 R N 2.842 123.313 120.500 -0.049 0.000 2.919 6 R HA 0.509 4.849 4.340 0.000 0.000 0.260 6 R C -0.888 175.253 176.300 -0.265 0.000 1.067 6 R CA -0.749 55.349 56.100 -0.003 0.000 1.003 6 R CB 1.606 31.930 30.300 0.039 0.000 1.192 6 R HN 0.352 nan 8.270 nan 0.000 0.488 7 F N 0.022 120.050 119.950 0.130 0.000 2.790 7 F HA 0.203 4.730 4.527 0.000 0.000 0.371 7 F C -0.180 175.615 175.800 -0.007 0.000 1.293 7 F CA -0.614 57.430 58.000 0.073 0.000 1.205 7 F CB 0.660 39.755 39.000 0.158 0.000 1.047 7 F HN 0.178 nan 8.300 nan 0.000 0.510 8 D N 0.963 121.407 120.400 0.073 0.000 2.450 8 D HA 0.244 4.884 4.640 0.000 0.000 0.247 8 D C 1.342 177.623 176.300 -0.031 0.000 1.162 8 D CA 1.397 55.408 54.000 0.018 0.000 0.879 8 D CB 1.252 42.051 40.800 -0.001 0.000 1.163 8 D HN 0.615 nan 8.370 nan 0.000 0.472 9 G N 2.550 111.322 108.800 -0.046 0.000 2.162 9 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 9 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 9 G C 0.314 175.160 174.900 -0.090 0.000 0.976 9 G CA -0.179 44.876 45.100 -0.075 0.000 0.655 9 G HN 0.430 nan 8.290 nan 0.000 0.533 10 R N -0.284 120.180 120.500 -0.060 0.000 2.474 10 R HA 0.624 4.964 4.340 0.000 0.000 0.295 10 R C -0.265 175.969 176.300 -0.109 0.000 0.980 10 R CA -0.699 55.372 56.100 -0.049 0.000 0.934 10 R CB 1.911 32.263 30.300 0.086 0.000 1.101 10 R HN 0.137 nan 8.270 nan 0.000 0.469 11 V N 3.362 123.205 119.914 -0.119 0.000 2.370 11 V HA 0.296 4.416 4.120 0.000 0.000 0.283 11 V C -0.091 175.895 176.094 -0.180 0.000 1.023 11 V CA -0.709 61.487 62.300 -0.173 0.000 0.857 11 V CB 1.837 33.615 31.823 -0.075 0.000 0.985 11 V HN 0.384 nan 8.190 nan 0.000 0.443 12 V N 6.485 126.235 119.914 -0.273 0.000 2.384 12 V HA 0.454 4.574 4.120 0.000 0.000 0.287 12 V C -0.374 175.555 176.094 -0.275 0.000 1.020 12 V CA -0.633 61.427 62.300 -0.400 0.000 0.850 12 V CB 1.689 33.000 31.823 -0.853 0.000 0.987 12 V HN 0.676 nan 8.190 nan 0.000 0.436 13 L N 7.065 128.161 121.223 -0.212 0.000 2.272 13 L HA 0.684 5.024 4.340 0.000 0.000 0.289 13 L C -0.534 176.266 176.870 -0.117 0.000 1.032 13 L CA 0.160 54.928 54.840 -0.119 0.000 0.810 13 L CB 1.556 43.572 42.059 -0.071 0.000 1.205 13 L HN 0.435 nan 8.230 nan 0.000 0.422 14 V N 4.120 123.995 119.914 -0.064 0.000 2.357 14 V HA 0.431 4.551 4.120 0.000 0.000 0.284 14 V C 0.372 176.487 176.094 0.034 0.000 1.018 14 V CA -0.364 61.942 62.300 0.010 0.000 0.841 14 V CB 1.515 33.394 31.823 0.094 0.000 0.991 14 V HN 0.888 nan 8.190 nan 0.000 0.437 15 T N 1.192 115.771 114.554 0.043 0.000 2.897 15 T HA 0.521 4.871 4.350 0.000 0.000 0.294 15 T C 1.058 175.794 174.700 0.060 0.000 1.004 15 T CA 0.426 62.547 62.100 0.036 0.000 1.106 15 T CB 1.299 70.183 68.868 0.026 0.000 0.949 15 T HN 1.898 nan 8.240 nan 0.000 0.520 16 G N 1.515 110.341 108.800 0.043 0.000 2.273 16 G HA2 -0.067 3.893 3.960 0.000 0.000 0.280 16 G HA3 -0.067 3.893 3.960 0.000 0.000 0.280 16 G C 0.661 175.593 174.900 0.052 0.000 1.047 16 G CA -0.012 45.117 45.100 0.048 0.000 0.869 16 G HN 1.606 nan 8.290 nan 0.000 0.502 17 A N -0.328 122.522 122.820 0.051 0.000 2.327 17 A HA 0.587 4.907 4.320 0.000 0.000 0.228 17 A C 2.224 179.826 177.584 0.029 0.000 1.275 17 A CA 1.517 53.582 52.037 0.048 0.000 0.875 17 A CB -0.162 18.876 19.000 0.062 0.000 0.925 17 A HN 1.434 nan 8.150 nan 0.000 0.493 18 G N -0.779 108.040 108.800 0.032 0.000 2.572 18 G HA2 0.389 4.349 3.960 0.000 0.000 0.216 18 G HA3 0.389 4.349 3.960 0.000 0.000 0.216 18 G C 0.679 175.590 174.900 0.018 0.000 1.133 18 G CA 0.847 45.968 45.100 0.033 0.000 0.791 18 G HN 0.925 nan 8.290 nan 0.000 0.538 19 G N -2.870 105.931 108.800 0.003 0.000 2.663 19 G HA2 0.582 4.543 3.960 0.000 0.000 0.299 19 G HA3 0.582 4.543 3.960 0.000 0.000 0.299 19 G C 0.589 175.457 174.900 -0.053 0.000 1.372 19 G CA 0.258 45.348 45.100 -0.017 0.000 0.781 19 G HN 1.148 nan 8.290 nan 0.000 0.491 20 G N -0.600 108.158 108.800 -0.070 0.000 2.672 20 G HA2 -0.302 3.658 3.960 0.000 0.000 0.324 20 G HA3 -0.302 3.658 3.960 0.000 0.000 0.324 20 G C 1.430 176.212 174.900 -0.196 0.000 1.286 20 G CA 1.198 46.233 45.100 -0.107 0.000 1.004 20 G HN 1.232 nan 8.290 nan 0.000 0.548 21 L N 1.258 122.328 121.223 -0.255 0.000 2.027 21 L HA 0.104 4.444 4.340 0.000 0.000 0.206 21 L C 3.407 179.727 176.870 -0.917 0.000 1.074 21 L CA 1.847 56.337 54.840 -0.584 0.000 0.745 21 L CB -1.034 40.770 42.059 -0.424 0.000 0.898 21 L HN 0.725 nan 8.230 nan 0.000 0.433 22 G N -0.043 108.523 108.800 -0.391 0.000 2.476 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 22 G C 1.712 176.570 174.900 -0.069 0.000 1.164 22 G CA 1.100 46.146 45.100 -0.090 0.000 0.768 22 G HN 0.308 nan 8.290 nan 0.000 0.560 23 R N 0.656 121.096 120.500 -0.101 0.000 2.073 23 R HA 0.035 4.375 4.340 0.000 0.000 0.234 23 R C 2.823 179.090 176.300 -0.055 0.000 1.134 23 R CA 1.644 57.716 56.100 -0.047 0.000 0.952 23 R CB -0.493 29.778 30.300 -0.047 0.000 0.850 23 R HN 0.272 nan 8.270 nan 0.000 0.433 24 A N 0.261 122.985 122.820 -0.159 0.000 1.933 24 A HA -0.161 4.159 4.320 0.000 0.000 0.218 24 A C 1.994 179.585 177.584 0.013 0.000 1.175 24 A CA 1.271 53.240 52.037 -0.114 0.000 0.628 24 A CB -0.834 18.054 19.000 -0.187 0.000 0.814 24 A HN 0.580 nan 8.150 nan 0.000 0.444 25 Y N -0.339 119.989 120.300 0.046 0.000 2.145 25 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 25 Y C 3.019 179.051 175.900 0.220 0.000 1.145 25 Y CA 0.483 58.642 58.100 0.098 0.000 1.148 25 Y CB -0.376 38.205 38.460 0.201 0.000 0.981 25 Y HN 0.358 nan 8.280 nan 0.000 0.507 26 A N 0.591 123.613 122.820 0.336 0.000 1.883 26 A HA -0.182 4.139 4.320 0.000 0.000 0.217 26 A C 2.220 179.904 177.584 0.168 0.000 1.186 26 A CA 1.578 53.755 52.037 0.233 0.000 0.624 26 A CB -1.107 17.968 19.000 0.124 0.000 0.822 26 A HN 0.475 nan 8.150 nan 0.000 0.444 27 L N -0.944 120.342 121.223 0.106 0.000 2.046 27 L HA -0.204 4.136 4.340 0.000 0.000 0.208 27 L C 3.133 180.039 176.870 0.059 0.000 1.077 27 L CA 1.097 55.976 54.840 0.065 0.000 0.747 27 L CB -0.557 41.522 42.059 0.033 0.000 0.896 27 L HN 0.462 nan 8.230 nan 0.000 0.432 28 A N -0.198 122.646 122.820 0.040 0.000 1.877 28 A HA -0.208 4.112 4.320 0.000 0.000 0.216 28 A C 2.028 179.577 177.584 -0.059 0.000 1.186 28 A CA 1.456 53.473 52.037 -0.034 0.000 0.620 28 A CB -0.806 18.129 19.000 -0.108 0.000 0.822 28 A HN 0.266 nan 8.150 nan 0.000 0.443 29 F N 0.246 120.145 119.950 -0.086 0.000 2.102 29 F HA -0.125 4.402 4.527 0.000 0.000 0.298 29 F C 2.838 178.573 175.800 -0.108 0.000 1.105 29 F CA 1.217 59.076 58.000 -0.235 0.000 1.239 29 F CB -0.639 38.164 39.000 -0.328 0.000 0.991 29 F HN 0.252 nan 8.300 nan 0.000 0.474 30 A N -0.669 122.239 122.820 0.146 0.000 1.972 30 A HA -0.206 4.114 4.320 0.000 0.000 0.219 30 A C 2.219 179.848 177.584 0.074 0.000 1.169 30 A CA 1.720 53.804 52.037 0.078 0.000 0.635 30 A CB -0.656 18.378 19.000 0.056 0.000 0.810 30 A HN 0.339 nan 8.150 nan 0.000 0.446 31 E N 0.093 120.338 120.200 0.075 0.000 2.274 31 E HA -0.118 4.232 4.350 0.000 0.000 0.194 31 E C 0.917 177.572 176.600 0.091 0.000 0.996 31 E CA 0.503 56.942 56.400 0.065 0.000 0.840 31 E CB -0.067 29.662 29.700 0.048 0.000 0.772 31 E HN 0.404 nan 8.360 nan 0.000 0.491 32 R N -0.701 119.886 120.500 0.145 0.000 2.426 32 R HA 0.185 4.525 4.340 0.000 0.000 0.263 32 R C 1.112 177.563 176.300 0.251 0.000 0.961 32 R CA 0.493 56.730 56.100 0.227 0.000 1.086 32 R CB 0.294 30.838 30.300 0.406 0.000 1.186 32 R HN 0.263 nan 8.270 nan 0.000 0.537 33 G N 0.150 109.045 108.800 0.158 0.000 2.194 33 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 33 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 33 G C 0.386 175.339 174.900 0.089 0.000 0.987 33 G CA -0.004 45.165 45.100 0.114 0.000 0.635 33 G HN 0.572 nan 8.290 nan 0.000 0.520 34 A N 0.302 123.199 122.820 0.128 0.000 2.407 34 A HA 0.672 4.992 4.320 0.000 0.000 0.248 34 A C 0.522 178.021 177.584 -0.142 0.000 1.082 34 A CA 0.116 52.165 52.037 0.021 0.000 0.785 34 A CB 0.312 19.311 19.000 -0.002 0.000 1.020 34 A HN 0.880 nan 8.150 nan 0.000 0.489 35 L N 2.782 123.817 121.223 -0.313 0.000 2.261 35 L HA 0.336 4.676 4.340 0.000 0.000 0.289 35 L C -0.712 175.857 176.870 -0.502 0.000 1.059 35 L CA -0.477 53.969 54.840 -0.656 0.000 0.816 35 L CB 1.007 42.349 42.059 -1.195 0.000 1.191 35 L HN 0.415 nan 8.230 nan 0.000 0.431 36 V N 4.635 124.387 119.914 -0.270 0.000 2.398 36 V HA 0.298 4.418 4.120 0.000 0.000 0.286 36 V C 0.167 176.303 176.094 0.069 0.000 1.026 36 V CA -0.690 61.547 62.300 -0.105 0.000 0.868 36 V CB 2.043 33.830 31.823 -0.060 0.000 0.982 36 V HN 0.355 nan 8.190 nan 0.000 0.443 37 V N 6.024 125.975 119.914 0.061 0.000 2.348 37 V HA 0.283 4.403 4.120 0.000 0.000 0.270 37 V C 0.111 176.203 176.094 -0.002 0.000 1.037 37 V CA -0.404 61.939 62.300 0.072 0.000 0.872 37 V CB 1.621 33.471 31.823 0.045 0.000 1.002 37 V HN 0.722 nan 8.190 nan 0.000 0.464 38 V N 5.937 125.845 119.914 -0.009 0.000 2.364 38 V HA 0.538 4.658 4.120 0.000 0.000 0.272 38 V C -0.049 176.018 176.094 -0.046 0.000 1.036 38 V CA -0.300 61.992 62.300 -0.012 0.000 0.880 38 V CB 1.293 33.122 31.823 0.010 0.000 0.991 38 V HN 0.898 nan 8.190 nan 0.000 0.460 39 N N 4.788 123.470 118.700 -0.029 0.000 2.405 39 N HA 0.441 5.181 4.740 0.000 0.000 0.299 39 N C -1.656 173.856 175.510 0.004 0.000 1.075 39 N CA -0.324 52.703 53.050 -0.038 0.000 0.884 39 N CB 2.195 40.663 38.487 -0.032 0.000 1.194 39 N HN 0.922 nan 8.380 nan 0.000 0.491 40 D N 3.604 124.017 120.400 0.022 0.000 2.812 40 D HA 0.045 4.686 4.640 0.000 0.000 0.210 40 D C 0.473 176.828 176.300 0.091 0.000 1.260 40 D CA -0.470 53.563 54.000 0.055 0.000 0.817 40 D CB 1.452 42.290 40.800 0.063 0.000 1.694 40 D HN 0.429 nan 8.370 nan 0.000 0.530 41 L N 2.594 123.859 121.223 0.070 0.000 2.376 41 L HA 0.095 4.435 4.340 0.000 0.000 0.219 41 L C 1.333 178.246 176.870 0.071 0.000 1.133 41 L CA 2.166 57.050 54.840 0.073 0.000 0.816 41 L CB -0.435 41.650 42.059 0.044 0.000 0.933 41 L HN 0.906 nan 8.230 nan 0.000 0.449 42 G N -0.115 108.726 108.800 0.069 0.000 2.160 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 42 G C 0.571 175.493 174.900 0.037 0.000 1.008 42 G CA 0.346 45.479 45.100 0.055 0.000 0.724 42 G HN 0.659 nan 8.290 nan 0.000 0.514 43 G N -0.529 108.293 108.800 0.036 0.000 2.583 43 G HA2 0.613 4.574 3.960 0.000 0.000 0.280 43 G HA3 0.613 4.574 3.960 0.000 0.000 0.280 43 G C 0.152 175.072 174.900 0.034 0.000 1.376 43 G CA 0.355 45.469 45.100 0.023 0.000 1.043 43 G HN 0.601 nan 8.290 nan 0.000 0.538 44 D N -1.929 118.478 120.400 0.012 0.000 2.466 44 D HA 0.196 4.836 4.640 0.000 0.000 0.262 44 D C 0.877 177.207 176.300 0.049 0.000 1.177 44 D CA -0.889 53.121 54.000 0.017 0.000 1.035 44 D CB 0.806 41.560 40.800 -0.077 0.000 1.105 44 D HN 0.327 nan 8.370 nan 0.000 0.551 45 F N -1.664 118.298 119.950 0.019 0.000 2.804 45 F HA 0.342 4.870 4.527 0.000 0.000 0.303 45 F C 1.289 177.108 175.800 0.032 0.000 1.154 45 F CA -0.195 57.821 58.000 0.027 0.000 1.401 45 F CB -0.085 38.931 39.000 0.026 0.000 1.106 45 F HN 0.108 nan 8.300 nan 0.000 0.568 46 K N 0.379 120.572 120.400 -0.344 0.000 2.358 46 K HA 0.357 4.677 4.320 0.000 0.000 0.200 46 K C 1.218 177.762 176.600 -0.093 0.000 1.030 46 K CA 0.436 56.564 56.287 -0.265 0.000 1.097 46 K CB 0.563 32.824 32.500 -0.398 0.000 0.862 46 K HN 0.433 nan 8.250 nan 0.000 0.534 47 G N 1.168 109.935 108.800 -0.055 0.000 2.144 47 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 47 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 47 G C -0.212 174.672 174.900 -0.028 0.000 0.988 47 G CA -0.268 44.819 45.100 -0.021 0.000 0.659 47 G HN 0.075 nan 8.290 nan 0.000 0.522 48 V N 0.396 120.282 119.914 -0.048 0.000 2.448 48 V HA 0.926 5.047 4.120 0.000 0.000 0.295 48 V C 0.794 176.872 176.094 -0.028 0.000 1.025 48 V CA 0.615 62.892 62.300 -0.038 0.000 0.859 48 V CB 1.032 32.824 31.823 -0.053 0.000 0.988 48 V HN 1.967 nan 8.190 nan 0.000 0.431 49 G N 3.881 112.673 108.800 -0.015 0.000 2.381 49 G HA2 0.288 4.248 3.960 0.000 0.000 0.672 49 G HA3 0.288 4.248 3.960 0.000 0.000 0.672 49 G C -1.239 173.662 174.900 0.001 0.000 1.324 49 G CA -0.330 44.765 45.100 -0.008 0.000 0.975 49 G HN 0.945 nan 8.290 nan 0.000 0.593 50 K N -0.500 119.901 120.400 0.002 0.000 2.622 50 K HA 0.600 4.920 4.320 0.000 0.000 0.263 50 K C -0.670 175.927 176.600 -0.005 0.000 0.947 50 K CA -0.029 56.262 56.287 0.006 0.000 0.885 50 K CB 1.286 33.787 32.500 0.002 0.000 1.362 50 K HN 2.305 nan 8.250 nan 0.000 0.413 51 G N 0.955 109.754 108.800 -0.002 0.000 2.702 51 G HA2 0.325 4.286 3.960 0.000 0.000 0.296 51 G HA3 0.325 4.286 3.960 0.000 0.000 0.296 51 G C -0.302 174.580 174.900 -0.029 0.000 1.463 51 G CA -0.563 44.522 45.100 -0.027 0.000 0.890 51 G HN 0.391 nan 8.290 nan 0.000 0.534 52 S N 0.020 115.647 115.700 -0.122 0.000 2.478 52 S HA -0.028 4.442 4.470 0.000 0.000 0.222 52 S C 2.649 177.259 174.600 0.016 0.000 1.008 52 S CA 1.061 59.144 58.200 -0.196 0.000 0.928 52 S CB 0.149 62.967 63.200 -0.637 0.000 0.781 52 S HN 1.101 nan 8.310 nan 0.000 0.518 53 S N 2.552 118.253 115.700 0.001 0.000 2.419 53 S HA -0.049 4.421 4.470 0.000 0.000 0.233 53 S C 1.994 176.632 174.600 0.063 0.000 1.016 53 S CA 0.938 59.158 58.200 0.034 0.000 0.974 53 S CB -0.437 62.770 63.200 0.012 0.000 0.786 53 S HN 0.461 nan 8.310 nan 0.000 0.492 54 A N 2.344 125.206 122.820 0.070 0.000 1.851 54 A HA 0.191 4.511 4.320 0.000 0.000 0.216 54 A C 2.653 180.287 177.584 0.084 0.000 1.195 54 A CA 2.176 54.254 52.037 0.069 0.000 0.622 54 A CB -1.706 17.335 19.000 0.068 0.000 0.831 54 A HN 1.016 nan 8.150 nan 0.000 0.444 55 A N -0.435 122.462 122.820 0.127 0.000 1.902 55 A HA -0.168 4.152 4.320 0.000 0.000 0.217 55 A C 1.786 179.439 177.584 0.115 0.000 1.181 55 A CA 1.870 53.975 52.037 0.113 0.000 0.623 55 A CB -0.659 18.409 19.000 0.114 0.000 0.818 55 A HN 0.484 nan 8.150 nan 0.000 0.443 56 D N -0.123 120.383 120.400 0.177 0.000 2.149 56 D HA -0.131 4.509 4.640 0.000 0.000 0.198 56 D C 1.892 178.241 176.300 0.081 0.000 0.990 56 D CA 1.371 55.454 54.000 0.140 0.000 0.839 56 D CB -0.220 40.664 40.800 0.141 0.000 0.948 56 D HN 0.517 nan 8.370 nan 0.000 0.460 57 K N 0.227 120.667 120.400 0.066 0.000 2.097 57 K HA -0.049 4.271 4.320 0.000 0.000 0.205 57 K C 2.191 178.814 176.600 0.039 0.000 1.050 57 K CA 0.495 56.809 56.287 0.044 0.000 0.938 57 K CB 0.063 32.584 32.500 0.035 0.000 0.718 57 K HN -0.008 nan 8.250 nan 0.000 0.442 58 V N 0.915 120.854 119.914 0.042 0.000 2.358 58 V HA -0.195 3.925 4.120 0.000 0.000 0.246 58 V C 2.193 178.309 176.094 0.038 0.000 1.047 58 V CA 1.390 63.711 62.300 0.035 0.000 1.035 58 V CB -0.299 31.545 31.823 0.034 0.000 0.658 58 V HN 0.068 nan 8.190 nan 0.000 0.452 59 V N -0.293 119.647 119.914 0.043 0.000 2.594 59 V HA -0.189 3.931 4.120 0.000 0.000 0.253 59 V C 2.616 178.736 176.094 0.043 0.000 1.069 59 V CA 1.764 64.090 62.300 0.044 0.000 1.082 59 V CB -0.511 31.338 31.823 0.044 0.000 0.680 59 V HN 0.511 nan 8.190 nan 0.000 0.469 60 E N 0.223 120.448 120.200 0.042 0.000 2.076 60 E HA -0.140 4.210 4.350 0.000 0.000 0.190 60 E C 2.261 178.880 176.600 0.031 0.000 0.979 60 E CA 0.972 57.394 56.400 0.036 0.000 0.807 60 E CB -0.021 29.700 29.700 0.035 0.000 0.761 60 E HN 0.691 nan 8.360 nan 0.000 0.454 61 E N 0.244 120.462 120.200 0.029 0.000 2.110 61 E HA -0.135 4.215 4.350 0.000 0.000 0.193 61 E C 2.294 178.910 176.600 0.027 0.000 0.988 61 E CA 0.762 57.176 56.400 0.024 0.000 0.804 61 E CB -0.062 29.650 29.700 0.021 0.000 0.745 61 E HN 0.265 nan 8.360 nan 0.000 0.458 62 I N 0.806 121.395 120.570 0.032 0.000 2.202 62 I HA -0.271 3.899 4.170 0.000 0.000 0.242 62 I C 2.791 178.928 176.117 0.033 0.000 1.091 62 I CA 0.964 62.285 61.300 0.034 0.000 1.368 62 I CB -0.238 37.786 38.000 0.040 0.000 1.058 62 I HN 0.041 nan 8.210 nan 0.000 0.410 63 R N 1.228 121.749 120.500 0.035 0.000 2.096 63 R HA -0.200 4.140 4.340 0.000 0.000 0.240 63 R C 2.421 178.738 176.300 0.028 0.000 1.139 63 R CA 1.674 57.794 56.100 0.034 0.000 0.952 63 R CB -0.168 30.153 30.300 0.035 0.000 0.854 63 R HN 0.296 nan 8.270 nan 0.000 0.436 64 R N -0.222 120.293 120.500 0.025 0.000 2.152 64 R HA -0.067 4.273 4.340 0.000 0.000 0.232 64 R C 2.034 178.346 176.300 0.020 0.000 1.117 64 R CA 1.264 57.377 56.100 0.021 0.000 0.981 64 R CB -0.105 30.206 30.300 0.019 0.000 0.870 64 R HN 0.248 nan 8.270 nan 0.000 0.451 65 R N -0.341 120.172 120.500 0.022 0.000 2.313 65 R HA 0.070 4.411 4.340 0.000 0.000 0.199 65 R C 0.738 177.052 176.300 0.023 0.000 0.958 65 R CA 0.549 56.662 56.100 0.022 0.000 1.047 65 R CB 0.591 30.905 30.300 0.023 0.000 0.955 65 R HN 0.384 nan 8.270 nan 0.000 0.481 66 G N 0.118 108.932 108.800 0.024 0.000 2.132 66 G HA2 -0.222 3.739 3.960 0.000 0.000 0.234 66 G HA3 -0.222 3.739 3.960 0.000 0.000 0.234 66 G C 0.274 175.190 174.900 0.025 0.000 0.989 66 G CA -0.159 44.955 45.100 0.024 0.000 0.676 66 G HN 0.552 nan 8.290 nan 0.000 0.522 67 G N -0.910 107.907 108.800 0.028 0.000 2.642 67 G HA2 0.714 4.675 3.960 0.000 0.000 0.291 67 G HA3 0.714 4.675 3.960 0.000 0.000 0.291 67 G C -0.602 174.314 174.900 0.027 0.000 1.345 67 G CA -0.169 44.946 45.100 0.026 0.000 1.043 67 G HN 0.606 nan 8.290 nan 0.000 0.528 68 K N -0.928 119.480 120.400 0.014 0.000 2.471 68 K HA 0.743 5.063 4.320 0.000 0.000 0.252 68 K C -0.738 175.888 176.600 0.044 0.000 0.938 68 K CA -0.319 55.990 56.287 0.036 0.000 0.796 68 K CB 1.419 33.934 32.500 0.025 0.000 1.161 68 K HN 0.931 nan 8.250 nan 0.000 0.425 69 A N 2.243 125.138 122.820 0.125 0.000 2.609 69 A HA 0.799 5.119 4.320 0.000 0.000 0.291 69 A C -1.659 176.040 177.584 0.191 0.000 1.096 69 A CA -0.570 51.566 52.037 0.166 0.000 0.684 69 A CB 1.733 20.781 19.000 0.080 0.000 1.282 69 A HN 0.599 nan 8.150 nan 0.000 0.412 70 V N -0.343 119.669 119.914 0.163 0.000 3.007 70 V HA 0.839 4.959 4.120 0.000 0.000 0.311 70 V C -0.082 175.980 176.094 -0.053 0.000 1.120 70 V CA 0.086 62.398 62.300 0.020 0.000 0.980 70 V CB 1.935 33.694 31.823 -0.106 0.000 1.033 70 V HN 2.078 nan 8.190 nan 0.000 0.429 71 A N 4.046 126.775 122.820 -0.150 0.000 2.294 71 A HA 0.785 5.105 4.320 0.000 0.000 0.330 71 A C -0.476 176.797 177.584 -0.519 0.000 1.133 71 A CA -0.658 51.195 52.037 -0.306 0.000 0.836 71 A CB 0.977 19.768 19.000 -0.348 0.000 1.190 71 A HN 0.901 nan 8.150 nan 0.000 0.492 72 N N 0.502 118.882 118.700 -0.533 0.000 2.371 72 N HA 0.316 5.056 4.740 0.000 0.000 0.291 72 N C -1.487 173.757 175.510 -0.443 0.000 1.053 72 N CA -0.275 52.487 53.050 -0.480 0.000 0.870 72 N CB 1.233 39.593 38.487 -0.212 0.000 1.503 72 N HN 0.487 nan 8.380 nan 0.000 0.485 73 Y N 0.371 120.668 120.300 -0.006 0.000 2.485 73 Y HA 0.311 4.862 4.550 0.000 0.000 0.260 73 Y C 0.167 176.065 175.900 -0.003 0.000 1.173 73 Y CA -0.591 57.507 58.100 -0.003 0.000 1.252 73 Y CB 0.199 38.657 38.460 -0.004 0.000 1.123 73 Y HN 0.309 nan 8.280 nan 0.000 0.524 74 D N 0.032 120.482 120.400 0.084 0.000 2.313 74 D HA 0.056 4.696 4.640 0.000 0.000 0.247 74 D C 0.110 176.432 176.300 0.037 0.000 1.094 74 D CA -0.064 53.970 54.000 0.056 0.000 0.925 74 D CB 1.667 42.482 40.800 0.025 0.000 1.188 74 D HN 0.017 nan 8.370 nan 0.000 0.430 75 S N -0.006 115.712 115.700 0.031 0.000 2.564 75 S HA 0.060 4.530 4.470 0.000 0.000 0.278 75 S C 1.590 176.196 174.600 0.009 0.000 1.333 75 S CA -0.872 57.340 58.200 0.020 0.000 1.048 75 S CB 0.863 64.073 63.200 0.018 0.000 0.900 75 S HN 0.301 nan 8.310 nan 0.000 0.505 76 V N 2.812 122.727 119.914 0.002 0.000 2.688 76 V HA -0.114 4.006 4.120 0.000 0.000 0.256 76 V C 1.893 177.987 176.094 0.001 0.000 1.084 76 V CA 1.916 64.215 62.300 -0.003 0.000 1.103 76 V CB -1.322 30.497 31.823 -0.006 0.000 0.688 76 V HN 0.916 nan 8.190 nan 0.000 0.480 77 E N 1.683 121.887 120.200 0.008 0.000 2.265 77 E HA 0.005 4.355 4.350 0.000 0.000 0.196 77 E C 1.629 178.237 176.600 0.013 0.000 0.996 77 E CA 1.149 57.560 56.400 0.018 0.000 0.832 77 E CB -0.195 29.517 29.700 0.020 0.000 0.756 77 E HN 0.735 nan 8.360 nan 0.000 0.491 78 A N 0.747 123.571 122.820 0.006 0.000 3.159 78 A HA 0.386 4.706 4.320 0.000 0.000 0.301 78 A C 1.567 179.144 177.584 -0.012 0.000 1.271 78 A CA 0.219 52.257 52.037 0.001 0.000 0.998 78 A CB -0.285 18.719 19.000 0.007 0.000 1.101 78 A HN 0.248 nan 8.150 nan 0.000 0.610 79 G N 0.701 109.487 108.800 -0.023 0.000 2.679 79 G HA2 -0.400 3.561 3.960 0.000 0.000 0.222 79 G HA3 -0.400 3.561 3.960 0.000 0.000 0.222 79 G C 1.307 176.184 174.900 -0.039 0.000 1.164 79 G CA 1.591 46.668 45.100 -0.039 0.000 0.769 79 G HN 0.616 nan 8.290 nan 0.000 0.610 80 E N 0.676 120.851 120.200 -0.042 0.000 2.171 80 E HA -0.140 4.210 4.350 0.000 0.000 0.197 80 E C 2.428 179.016 176.600 -0.019 0.000 0.997 80 E CA 1.497 57.881 56.400 -0.027 0.000 0.810 80 E CB -0.157 29.530 29.700 -0.022 0.000 0.738 80 E HN 0.561 nan 8.360 nan 0.000 0.467 81 K N -0.625 119.763 120.400 -0.020 0.000 2.217 81 K HA -0.083 4.237 4.320 0.000 0.000 0.202 81 K C 1.874 178.451 176.600 -0.037 0.000 1.051 81 K CA 0.851 57.124 56.287 -0.023 0.000 0.952 81 K CB -0.015 32.477 32.500 -0.014 0.000 0.736 81 K HN 0.125 nan 8.250 nan 0.000 0.453 82 L N 0.437 121.638 121.223 -0.037 0.000 2.056 82 L HA -0.141 4.199 4.340 0.000 0.000 0.207 82 L C 2.222 179.061 176.870 -0.051 0.000 1.078 82 L CA 1.214 56.026 54.840 -0.047 0.000 0.749 82 L CB -0.611 41.425 42.059 -0.037 0.000 0.901 82 L HN -0.097 nan 8.230 nan 0.000 0.433 83 V N -0.386 119.503 119.914 -0.042 0.000 2.427 83 V HA -0.277 3.843 4.120 0.000 0.000 0.248 83 V C 2.599 178.644 176.094 -0.081 0.000 1.051 83 V CA 1.624 63.892 62.300 -0.052 0.000 1.048 83 V CB -0.512 31.301 31.823 -0.017 0.000 0.666 83 V HN 0.461 nan 8.190 nan 0.000 0.456 84 K N -0.189 120.174 120.400 -0.061 0.000 2.097 84 K HA -0.191 4.130 4.320 0.000 0.000 0.206 84 K C 2.148 178.693 176.600 -0.093 0.000 1.049 84 K CA 1.913 58.160 56.287 -0.067 0.000 0.933 84 K CB -0.252 32.223 32.500 -0.041 0.000 0.717 84 K HN 0.471 nan 8.250 nan 0.000 0.442 85 T N 0.550 115.047 114.554 -0.096 0.000 2.788 85 T HA -0.119 4.231 4.350 0.000 0.000 0.268 85 T C 1.768 176.374 174.700 -0.156 0.000 1.044 85 T CA 1.260 63.282 62.100 -0.131 0.000 1.139 85 T CB -0.218 68.571 68.868 -0.131 0.000 0.867 85 T HN 0.413 nan 8.240 nan 0.000 0.454 86 A N 1.338 124.099 122.820 -0.099 0.000 1.898 86 A HA 0.042 4.362 4.320 0.000 0.000 0.216 86 A C 2.240 179.778 177.584 -0.076 0.000 1.181 86 A CA 0.950 52.964 52.037 -0.038 0.000 0.620 86 A CB -0.607 18.381 19.000 -0.020 0.000 0.819 86 A HN 0.344 nan 8.150 nan 0.000 0.442 87 L N -0.015 121.129 121.223 -0.131 0.000 2.056 87 L HA -0.126 4.214 4.340 0.000 0.000 0.207 87 L C 1.782 178.583 176.870 -0.116 0.000 1.078 87 L CA 1.896 56.649 54.840 -0.145 0.000 0.749 87 L CB -1.419 40.522 42.059 -0.197 0.000 0.901 87 L HN 0.371 nan 8.230 nan 0.000 0.433 88 D N -1.003 119.319 120.400 -0.130 0.000 2.183 88 D HA -0.097 4.543 4.640 0.000 0.000 0.203 88 D C 2.059 178.243 176.300 -0.194 0.000 0.969 88 D CA 1.268 55.189 54.000 -0.131 0.000 0.842 88 D CB 0.107 40.837 40.800 -0.118 0.000 0.957 88 D HN 0.278 nan 8.370 nan 0.000 0.484 89 T N -0.475 113.884 114.554 -0.326 0.000 2.939 89 T HA 0.032 4.382 4.350 0.000 0.000 0.254 89 T C 1.322 175.648 174.700 -0.623 0.000 1.041 89 T CA 0.590 62.337 62.100 -0.589 0.000 1.142 89 T CB -0.000 68.258 68.868 -1.016 0.000 0.874 89 T HN 0.047 nan 8.240 nan 0.000 0.452 90 F N 0.094 120.008 119.950 -0.060 0.000 2.680 90 F HA 0.492 5.019 4.527 0.000 0.000 0.290 90 F C 2.028 177.792 175.800 -0.059 0.000 1.114 90 F CA -0.140 57.827 58.000 -0.056 0.000 1.333 90 F CB -0.175 38.789 39.000 -0.061 0.000 1.091 90 F HN 0.301 nan 8.300 nan 0.000 0.606 91 G N 1.086 109.923 108.800 0.062 0.000 2.176 91 G HA2 -0.225 3.736 3.960 0.000 0.000 0.232 91 G HA3 -0.225 3.736 3.960 0.000 0.000 0.232 91 G C 0.325 175.216 174.900 -0.014 0.000 0.986 91 G CA 0.079 45.185 45.100 0.009 0.000 0.643 91 G HN 0.597 nan 8.290 nan 0.000 0.522 92 R N -1.799 118.695 120.500 -0.009 0.000 2.762 92 R HA 0.837 5.177 4.340 0.000 0.000 0.271 92 R C -1.758 174.512 176.300 -0.051 0.000 1.038 92 R CA -1.089 54.985 56.100 -0.044 0.000 0.906 92 R CB 0.907 31.198 30.300 -0.016 0.000 1.259 92 R HN 0.853 nan 8.270 nan 0.000 0.457 93 I N 1.035 121.575 120.570 -0.049 0.000 2.590 93 I HA 0.314 4.484 4.170 0.000 0.000 0.283 93 I C -1.395 174.720 176.117 -0.003 0.000 1.154 93 I CA -0.368 60.907 61.300 -0.040 0.000 1.067 93 I CB 2.037 39.995 38.000 -0.069 0.000 1.243 93 I HN 0.826 nan 8.210 nan 0.000 0.451 94 D N 4.531 124.932 120.400 0.002 0.000 2.338 94 D HA 0.192 4.832 4.640 0.000 0.000 0.224 94 D C 0.182 176.511 176.300 0.049 0.000 0.967 94 D CA 1.005 55.058 54.000 0.088 0.000 0.896 94 D CB 0.640 41.511 40.800 0.117 0.000 1.028 94 D HN 0.271 nan 8.370 nan 0.000 0.493 95 V N -0.153 119.736 119.914 -0.043 0.000 2.789 95 V HA 0.619 4.739 4.120 0.000 0.000 0.311 95 V C -1.413 174.600 176.094 -0.135 0.000 1.073 95 V CA -0.762 61.482 62.300 -0.095 0.000 0.921 95 V CB 2.309 34.058 31.823 -0.123 0.000 1.009 95 V HN -0.188 nan 8.190 nan 0.000 0.426 96 V N 6.134 125.996 119.914 -0.086 0.000 2.407 96 V HA 0.478 4.598 4.120 0.000 0.000 0.291 96 V C -0.276 175.786 176.094 -0.053 0.000 1.018 96 V CA -0.473 61.789 62.300 -0.063 0.000 0.842 96 V CB 1.698 33.517 31.823 -0.006 0.000 0.996 96 V HN 0.785 nan 8.190 nan 0.000 0.426 97 V N 5.205 125.077 119.914 -0.069 0.000 2.311 97 V HA 0.353 4.473 4.120 0.000 0.000 0.275 97 V C 0.233 176.341 176.094 0.024 0.000 1.022 97 V CA -0.732 61.547 62.300 -0.035 0.000 0.830 97 V CB 1.198 32.983 31.823 -0.063 0.000 1.012 97 V HN 0.797 nan 8.190 nan 0.000 0.452 98 N N 4.972 123.695 118.700 0.039 0.000 2.448 98 N HA 0.113 4.853 4.740 0.000 0.000 0.250 98 N C 0.722 176.290 175.510 0.098 0.000 1.136 98 N CA 0.078 53.164 53.050 0.060 0.000 0.953 98 N CB 0.758 39.280 38.487 0.058 0.000 1.251 98 N HN 0.724 nan 8.380 nan 0.000 0.502 99 N N 1.304 120.076 118.700 0.120 0.000 2.239 99 N HA -0.000 4.740 4.740 0.000 0.000 0.208 99 N C -0.132 175.449 175.510 0.119 0.000 1.200 99 N CA -0.212 52.940 53.050 0.171 0.000 0.895 99 N CB 0.587 39.245 38.487 0.285 0.000 1.085 99 N HN 0.334 nan 8.380 nan 0.000 0.500 100 A N 0.730 123.588 122.820 0.062 0.000 2.546 100 A HA 0.504 4.824 4.320 0.000 0.000 0.243 100 A C 0.548 178.082 177.584 -0.084 0.000 1.063 100 A CA 0.736 52.777 52.037 0.007 0.000 0.757 100 A CB -0.237 18.755 19.000 -0.014 0.000 0.991 100 A HN 0.396 nan 8.150 nan 0.000 0.503 101 G N 0.673 109.424 108.800 -0.083 0.000 2.646 101 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 101 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 101 G C -0.852 174.049 174.900 0.002 0.000 1.445 101 G CA -0.078 44.872 45.100 -0.249 0.000 0.814 101 G HN 1.529 nan 8.290 nan 0.000 0.495 102 I N -2.340 118.287 120.570 0.095 0.000 3.191 102 I HA 0.808 4.978 4.170 0.000 0.000 0.313 102 I C -1.369 174.995 176.117 0.412 0.000 1.193 102 I CA -1.441 60.006 61.300 0.246 0.000 0.968 102 I CB 2.278 40.349 38.000 0.119 0.000 1.262 102 I HN 0.410 nan 8.210 nan 0.000 0.456 103 L N 1.985 123.401 121.223 0.322 0.000 2.341 103 L HA 0.698 5.038 4.340 0.000 0.000 0.267 103 L C -0.426 176.535 176.870 0.151 0.000 1.009 103 L CA -0.822 54.156 54.840 0.230 0.000 0.819 103 L CB 1.833 44.017 42.059 0.209 0.000 1.323 103 L HN 0.590 nan 8.230 nan 0.000 0.425 104 R N 1.204 121.772 120.500 0.113 0.000 2.640 104 R HA 0.198 4.538 4.340 0.000 0.000 0.240 104 R C -1.504 174.840 176.300 0.074 0.000 1.519 104 R CA -0.725 55.422 56.100 0.079 0.000 1.570 104 R CB 0.502 30.850 30.300 0.080 0.000 1.446 104 R HN 0.535 nan 8.270 nan 0.000 0.738 105 D N 1.574 122.011 120.400 0.062 0.000 2.390 105 D HA 0.302 4.942 4.640 0.000 0.000 0.249 105 D C 0.168 176.504 176.300 0.060 0.000 1.144 105 D CA 0.298 54.330 54.000 0.053 0.000 0.880 105 D CB 1.197 42.025 40.800 0.047 0.000 1.182 105 D HN 0.028 nan 8.370 nan 0.000 0.451 106 R N -0.109 120.422 120.500 0.051 0.000 2.664 106 R HA 0.242 4.582 4.340 0.000 0.000 0.266 106 R C -0.710 175.591 176.300 0.002 0.000 1.046 106 R CA -0.721 55.406 56.100 0.044 0.000 0.885 106 R CB 1.189 31.515 30.300 0.044 0.000 1.254 106 R HN 0.421 nan 8.270 nan 0.000 0.465 107 S N 1.135 116.832 115.700 -0.004 0.000 2.568 107 S HA 0.041 4.511 4.470 0.000 0.000 0.282 107 S C 1.067 175.679 174.600 0.020 0.000 1.338 107 S CA -0.446 57.706 58.200 -0.080 0.000 1.045 107 S CB 0.307 63.530 63.200 0.038 0.000 0.873 107 S HN 0.537 nan 8.310 nan 0.000 0.516 108 F N 3.111 122.985 119.950 -0.125 0.000 2.063 108 F HA -0.218 4.310 4.527 0.000 0.000 0.298 108 F C 2.671 178.463 175.800 -0.014 0.000 1.105 108 F CA 2.421 60.394 58.000 -0.045 0.000 1.215 108 F CB -1.153 37.820 39.000 -0.045 0.000 0.972 108 F HN 0.682 nan 8.300 nan 0.000 0.483 109 S N -0.319 115.339 115.700 -0.070 0.000 2.400 109 S HA -0.179 4.292 4.470 0.000 0.000 0.232 109 S C 1.732 176.239 174.600 -0.154 0.000 1.025 109 S CA 1.274 59.379 58.200 -0.159 0.000 0.993 109 S CB -0.314 62.875 63.200 -0.019 0.000 0.808 109 S HN 0.393 nan 8.310 nan 0.000 0.478 110 R N 0.237 120.688 120.500 -0.081 0.000 2.356 110 R HA 0.284 4.624 4.340 0.000 0.000 0.234 110 R C -0.253 176.020 176.300 -0.044 0.000 0.929 110 R CA 0.019 56.091 56.100 -0.048 0.000 1.084 110 R CB 0.024 30.324 30.300 0.000 0.000 1.105 110 R HN 0.352 nan 8.270 nan 0.000 0.515 111 I N 2.596 123.115 120.570 -0.085 0.000 2.379 111 I HA -0.028 4.142 4.170 0.000 0.000 0.290 111 I C 0.883 176.981 176.117 -0.032 0.000 1.063 111 I CA -0.052 61.238 61.300 -0.017 0.000 1.351 111 I CB 0.865 38.886 38.000 0.034 0.000 1.410 111 I HN 0.140 nan 8.210 nan 0.000 0.505 112 S N 3.672 119.381 115.700 0.015 0.000 2.645 112 S HA 0.154 4.624 4.470 0.000 0.000 0.266 112 S C 0.805 175.437 174.600 0.054 0.000 1.258 112 S CA -0.735 57.471 58.200 0.008 0.000 0.990 112 S CB 1.357 64.566 63.200 0.016 0.000 0.967 112 S HN 0.547 nan 8.310 nan 0.000 0.556 113 D N 0.670 121.089 120.400 0.031 0.000 2.149 113 D HA -0.108 4.532 4.640 0.000 0.000 0.198 113 D C 1.713 178.094 176.300 0.135 0.000 0.990 113 D CA 1.612 55.652 54.000 0.067 0.000 0.839 113 D CB -0.278 40.536 40.800 0.024 0.000 0.948 113 D HN 0.786 nan 8.370 nan 0.000 0.460 114 E N 0.840 121.096 120.200 0.093 0.000 2.152 114 E HA -0.115 4.235 4.350 0.000 0.000 0.192 114 E C 1.286 177.951 176.600 0.108 0.000 0.983 114 E CA 0.880 57.334 56.400 0.091 0.000 0.818 114 E CB -0.086 29.646 29.700 0.054 0.000 0.758 114 E HN 0.069 nan 8.360 nan 0.000 0.467 115 D N -0.306 120.164 120.400 0.115 0.000 2.144 115 D HA -0.168 4.472 4.640 0.000 0.000 0.199 115 D C 1.466 177.867 176.300 0.168 0.000 0.984 115 D CA 0.822 54.894 54.000 0.120 0.000 0.834 115 D CB -0.380 40.487 40.800 0.110 0.000 0.955 115 D HN 0.378 nan 8.370 nan 0.000 0.465 116 W N 1.823 123.142 121.300 0.032 0.000 2.452 116 W HA -0.110 4.550 4.660 0.000 0.000 0.313 116 W C 1.256 177.808 176.519 0.056 0.000 1.176 116 W CA 0.858 58.231 57.345 0.047 0.000 1.350 116 W CB -0.098 29.378 29.460 0.026 0.000 1.148 116 W HN -0.114 nan 8.180 nan 0.000 0.498 117 D N 0.938 121.505 120.400 0.279 0.000 2.149 117 D HA -0.223 4.417 4.640 0.000 0.000 0.198 117 D C 2.076 178.403 176.300 0.045 0.000 0.990 117 D CA 1.750 55.846 54.000 0.161 0.000 0.839 117 D CB -0.539 40.367 40.800 0.175 0.000 0.948 117 D HN 0.271 nan 8.370 nan 0.000 0.460 118 I N 0.549 121.148 120.570 0.048 0.000 2.315 118 I HA -0.213 3.957 4.170 0.000 0.000 0.248 118 I C 1.937 178.067 176.117 0.021 0.000 1.117 118 I CA 0.637 61.956 61.300 0.033 0.000 1.404 118 I CB 0.180 38.203 38.000 0.039 0.000 1.071 118 I HN -0.138 nan 8.210 nan 0.000 0.419 119 I N 0.736 121.309 120.570 0.005 0.000 2.226 119 I HA -0.249 3.921 4.170 0.000 0.000 0.245 119 I C 2.528 178.653 176.117 0.013 0.000 1.100 119 I CA 1.351 62.689 61.300 0.063 0.000 1.374 119 I CB -1.467 36.527 38.000 -0.010 0.000 1.057 119 I HN 0.372 nan 8.210 nan 0.000 0.413 120 Q N 0.470 120.177 119.800 -0.156 0.000 2.050 120 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 120 Q C 2.339 178.330 176.000 -0.016 0.000 0.980 120 Q CA 1.276 56.998 55.803 -0.135 0.000 0.840 120 Q CB -0.470 28.155 28.738 -0.189 0.000 0.898 120 Q HN 0.509 nan 8.270 nan 0.000 0.424 121 R N -0.087 120.415 120.500 0.002 0.000 2.083 121 R HA -0.101 4.239 4.340 0.000 0.000 0.237 121 R C 2.392 178.703 176.300 0.019 0.000 1.137 121 R CA 1.529 57.645 56.100 0.027 0.000 0.951 121 R CB -0.335 29.982 30.300 0.029 0.000 0.851 121 R HN 0.097 nan 8.270 nan 0.000 0.434 122 V N -0.066 119.840 119.914 -0.012 0.000 2.407 122 V HA -0.176 3.944 4.120 0.000 0.000 0.245 122 V C 2.153 178.177 176.094 -0.116 0.000 1.041 122 V CA 1.512 63.765 62.300 -0.078 0.000 1.040 122 V CB -0.547 31.189 31.823 -0.145 0.000 0.671 122 V HN 0.347 nan 8.190 nan 0.000 0.455 123 H N -1.003 118.058 119.070 -0.014 0.000 2.276 123 H HA 0.015 4.571 4.556 0.000 0.000 0.307 123 H C 2.084 177.399 175.328 -0.023 0.000 1.061 123 H CA 1.894 57.921 56.048 -0.034 0.000 1.336 123 H CB -0.052 29.649 29.762 -0.102 0.000 1.396 123 H HN 0.257 nan 8.280 nan 0.000 0.503 124 L N 0.809 122.097 121.223 0.108 0.000 2.071 124 L HA 0.024 4.364 4.340 0.000 0.000 0.201 124 L C 2.673 179.606 176.870 0.104 0.000 1.076 124 L CA 1.380 56.258 54.840 0.063 0.000 0.755 124 L CB -0.559 41.501 42.059 0.002 0.000 0.915 124 L HN -0.036 nan 8.230 nan 0.000 0.445 125 R N -0.803 119.756 120.500 0.100 0.000 2.096 125 R HA -0.113 4.227 4.340 0.000 0.000 0.235 125 R C 2.083 178.502 176.300 0.197 0.000 1.127 125 R CA 1.341 57.550 56.100 0.180 0.000 0.968 125 R CB -0.646 29.729 30.300 0.125 0.000 0.861 125 R HN 0.560 nan 8.270 nan 0.000 0.440 126 G N -0.706 108.156 108.800 0.102 0.000 2.404 126 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 126 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 126 G C 1.413 176.347 174.900 0.057 0.000 1.174 126 G CA 0.825 45.960 45.100 0.058 0.000 0.780 126 G HN 0.315 nan 8.290 nan 0.000 0.537 127 S N 0.443 116.192 115.700 0.081 0.000 2.368 127 S HA -0.118 4.352 4.470 0.000 0.000 0.225 127 S C 1.894 176.551 174.600 0.094 0.000 1.030 127 S CA 1.264 59.510 58.200 0.078 0.000 0.999 127 S CB -0.380 62.872 63.200 0.087 0.000 0.844 127 S HN 0.449 nan 8.310 nan 0.000 0.459 128 F N 2.445 122.391 119.950 -0.006 0.000 2.102 128 F HA -0.157 4.370 4.527 0.000 0.000 0.298 128 F C 2.256 178.049 175.800 -0.010 0.000 1.105 128 F CA 1.588 59.575 58.000 -0.022 0.000 1.239 128 F CB -0.786 38.196 39.000 -0.029 0.000 0.991 128 F HN 0.169 nan 8.300 nan 0.000 0.474 129 Q N 0.068 119.667 119.800 -0.336 0.000 2.020 129 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 129 Q C 2.377 178.225 176.000 -0.254 0.000 0.982 129 Q CA 2.173 57.723 55.803 -0.422 0.000 0.838 129 Q CB -0.627 28.020 28.738 -0.152 0.000 0.899 129 Q HN 0.382 nan 8.270 nan 0.000 0.423 130 V N 0.668 120.512 119.914 -0.116 0.000 2.287 130 V HA -0.296 3.824 4.120 0.000 0.000 0.248 130 V C 2.234 178.303 176.094 -0.041 0.000 1.053 130 V CA 2.298 64.563 62.300 -0.059 0.000 1.027 130 V CB -0.929 30.883 31.823 -0.019 0.000 0.646 130 V HN 0.467 nan 8.190 nan 0.000 0.447 131 T N -0.480 114.055 114.554 -0.032 0.000 2.777 131 T HA -0.219 4.131 4.350 0.000 0.000 0.266 131 T C 2.031 176.759 174.700 0.046 0.000 1.040 131 T CA 1.694 63.821 62.100 0.045 0.000 1.141 131 T CB -0.292 68.619 68.868 0.070 0.000 0.868 131 T HN 0.407 nan 8.240 nan 0.000 0.444 132 R N 1.053 121.458 120.500 -0.158 0.000 2.096 132 R HA -0.013 4.328 4.340 0.000 0.000 0.235 132 R C 2.459 178.740 176.300 -0.032 0.000 1.127 132 R CA 1.335 57.328 56.100 -0.179 0.000 0.968 132 R CB -0.380 29.591 30.300 -0.548 0.000 0.861 132 R HN 0.374 nan 8.270 nan 0.000 0.440 133 A N 0.080 122.869 122.820 -0.052 0.000 2.067 133 A HA 0.030 4.350 4.320 0.000 0.000 0.219 133 A C 2.044 179.713 177.584 0.142 0.000 1.158 133 A CA 1.359 53.412 52.037 0.027 0.000 0.661 133 A CB -0.259 18.739 19.000 -0.002 0.000 0.801 133 A HN 0.506 nan 8.150 nan 0.000 0.452 134 A N -2.100 120.812 122.820 0.154 0.000 2.169 134 A HA 0.106 4.426 4.320 0.000 0.000 0.210 134 A C 1.803 179.513 177.584 0.210 0.000 1.168 134 A CA 0.268 52.423 52.037 0.198 0.000 0.813 134 A CB -0.644 18.425 19.000 0.115 0.000 0.861 134 A HN 0.749 nan 8.150 nan 0.000 0.481 135 W N 1.507 122.811 121.300 0.007 0.000 2.301 135 W HA -0.241 4.419 4.660 0.000 0.000 0.325 135 W C 0.918 177.420 176.519 -0.029 0.000 1.250 135 W CA 2.319 59.657 57.345 -0.011 0.000 1.261 135 W CB -0.180 29.268 29.460 -0.020 0.000 1.157 135 W HN 0.394 nan 8.180 nan 0.000 0.473 136 D N -1.244 119.182 120.400 0.043 0.000 2.178 136 D HA -0.075 4.565 4.640 0.000 0.000 0.202 136 D C 0.574 176.738 176.300 -0.226 0.000 0.974 136 D CA 1.169 55.093 54.000 -0.127 0.000 0.841 136 D CB -0.607 40.112 40.800 -0.134 0.000 0.953 136 D HN 0.220 nan 8.370 nan 0.000 0.478 140 K N 2.079 122.414 120.400 -0.108 0.000 2.097 140 K HA -0.064 4.257 4.320 0.000 0.000 0.205 140 K C 1.553 178.132 176.600 -0.036 0.000 1.050 140 K CA 1.540 57.792 56.287 -0.059 0.000 0.938 140 K CB 0.179 32.653 32.500 -0.044 0.000 0.718 140 K HN 0.136 nan 8.250 nan 0.000 0.442 141 Q N 0.210 119.993 119.800 -0.028 0.000 2.435 141 Q HA 0.019 4.359 4.340 0.000 0.000 0.207 141 Q C -0.113 175.887 176.000 0.000 0.000 0.956 141 Q CA 0.131 55.931 55.803 -0.004 0.000 0.917 141 Q CB 0.208 28.962 28.738 0.026 0.000 0.997 141 Q HN 0.291 nan 8.270 nan 0.000 0.497 142 N N -0.203 118.475 118.700 -0.037 0.000 2.727 142 N HA -0.240 4.500 4.740 0.000 0.000 0.249 142 N C -1.542 173.979 175.510 0.019 0.000 1.048 142 N CA 1.147 54.174 53.050 -0.039 0.000 0.714 142 N CB -0.997 37.476 38.487 -0.023 0.000 0.959 142 N HN 0.385 nan 8.380 nan 0.000 0.544 143 Y N -1.401 118.799 120.300 -0.167 0.000 2.521 143 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 143 Y C -0.351 175.426 175.900 -0.206 0.000 1.176 143 Y CA 0.008 57.995 58.100 -0.189 0.000 1.079 143 Y CB 1.440 39.806 38.460 -0.158 0.000 1.341 143 Y HN 0.121 nan 8.280 nan 0.000 0.456 144 G N 4.679 112.926 108.800 -0.922 0.000 2.596 144 G HA2 0.551 4.512 3.960 0.000 0.000 0.296 144 G HA3 0.551 4.512 3.960 0.000 0.000 0.296 144 G C -2.486 172.050 174.900 -0.607 0.000 1.513 144 G CA -1.167 43.600 45.100 -0.555 0.000 0.851 144 G HN 0.443 nan 8.290 nan 0.000 0.548 145 R N 0.894 121.201 120.500 -0.322 0.000 2.502 145 R HA 0.590 4.930 4.340 0.000 0.000 0.300 145 R C -0.923 175.338 176.300 -0.066 0.000 0.984 145 R CA -0.677 55.308 56.100 -0.191 0.000 0.882 145 R CB 1.827 32.057 30.300 -0.118 0.000 1.180 145 R HN 0.532 nan 8.270 nan 0.000 0.444 146 I N 4.001 124.565 120.570 -0.009 0.000 2.545 146 I HA 0.480 4.650 4.170 0.000 0.000 0.292 146 I C 0.032 176.173 176.117 0.039 0.000 1.040 146 I CA -0.808 60.512 61.300 0.033 0.000 1.068 146 I CB 1.846 39.905 38.000 0.098 0.000 1.251 146 I HN 0.251 nan 8.210 nan 0.000 0.424 150 A N 2.598 125.427 122.820 0.016 0.000 3.538 150 A HA 1.046 5.366 4.320 0.000 0.000 0.174 150 A C 0.326 177.892 177.584 -0.029 0.000 1.733 150 A CA -0.065 51.939 52.037 -0.054 0.000 0.888 150 A CB 0.588 19.554 19.000 -0.056 0.000 1.804 150 A HN 1.718 nan 8.150 nan 0.000 0.626 151 S N -4.068 111.614 115.700 -0.031 0.000 2.595 151 S HA 0.541 5.011 4.470 0.000 0.000 0.270 151 S C 0.394 175.029 174.600 0.058 0.000 1.145 151 S CA 0.289 58.526 58.200 0.060 0.000 0.825 151 S CB 0.773 64.061 63.200 0.146 0.000 1.107 151 S HN 2.001 nan 8.310 nan 0.000 0.461 152 A N 1.728 124.633 122.820 0.142 0.000 1.972 152 A HA 0.025 4.345 4.320 0.000 0.000 0.219 152 A C 2.334 180.040 177.584 0.204 0.000 1.169 152 A CA 2.300 54.461 52.037 0.207 0.000 0.635 152 A CB -1.502 17.696 19.000 0.331 0.000 0.810 152 A HN 1.752 nan 8.150 nan 0.000 0.446 153 S N -0.534 115.288 115.700 0.203 0.000 2.402 153 S HA 0.026 4.497 4.470 0.000 0.000 0.229 153 S C 1.965 176.636 174.600 0.119 0.000 1.021 153 S CA 1.313 59.633 58.200 0.201 0.000 0.974 153 S CB -0.934 62.423 63.200 0.262 0.000 0.800 153 S HN 0.622 nan 8.310 nan 0.000 0.484 154 G N 1.552 110.378 108.800 0.042 0.000 2.421 154 G HA2 0.075 4.035 3.960 0.000 0.000 0.217 154 G HA3 0.075 4.035 3.960 0.000 0.000 0.217 154 G C 1.399 176.245 174.900 -0.089 0.000 1.143 154 G CA 0.740 45.816 45.100 -0.041 0.000 0.784 154 G HN 0.576 nan 8.290 nan 0.000 0.541 155 I N -1.058 119.394 120.570 -0.197 0.000 2.333 155 I HA -0.025 4.145 4.170 0.000 0.000 0.246 155 I C 1.953 177.777 176.117 -0.488 0.000 1.106 155 I CA 0.855 61.893 61.300 -0.436 0.000 1.411 155 I CB -0.007 37.530 38.000 -0.770 0.000 1.082 155 I HN 0.130 nan 8.210 nan 0.000 0.420 156 Y N 0.613 120.929 120.300 0.026 0.000 2.462 156 Y HA 0.460 5.010 4.550 0.000 0.000 0.253 156 Y C 1.230 177.160 175.900 0.050 0.000 1.095 156 Y CA 0.056 58.177 58.100 0.034 0.000 1.283 156 Y CB -0.098 38.379 38.460 0.029 0.000 1.138 156 Y HN 0.133 nan 8.280 nan 0.000 0.522 157 G N 1.386 110.284 108.800 0.163 0.000 2.690 157 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 157 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 157 G C -1.271 173.723 174.900 0.157 0.000 1.277 157 G CA -0.525 44.654 45.100 0.131 0.000 0.799 157 G HN 0.362 nan 8.290 nan 0.000 0.613 158 N N -1.090 117.690 118.700 0.134 0.000 2.493 158 N HA 0.503 5.243 4.740 0.000 0.000 0.279 158 N C -0.600 174.994 175.510 0.140 0.000 1.082 158 N CA -0.607 52.534 53.050 0.152 0.000 0.963 158 N CB 1.071 39.647 38.487 0.148 0.000 1.627 158 N HN 0.988 nan 8.380 nan 0.000 0.499 159 F N 3.742 123.732 119.950 0.066 0.000 2.623 159 F HA 0.276 4.803 4.527 0.000 0.000 0.386 159 F C 1.661 177.505 175.800 0.073 0.000 1.068 159 F CA 2.141 60.181 58.000 0.066 0.000 1.265 159 F CB 0.149 39.181 39.000 0.052 0.000 1.026 159 F HN 0.775 nan 8.300 nan 0.000 0.568 160 G N 4.450 112.844 108.800 -0.677 0.000 2.162 160 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 160 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 160 G C 0.327 175.192 174.900 -0.058 0.000 0.976 160 G CA 0.438 45.351 45.100 -0.312 0.000 0.655 160 G HN 0.705 nan 8.290 nan 0.000 0.533 161 Q N -0.966 118.828 119.800 -0.011 0.000 2.144 161 Q HA 0.616 4.956 4.340 0.000 0.000 0.305 161 Q C 1.905 177.987 176.000 0.137 0.000 0.876 161 Q CA 0.270 56.117 55.803 0.075 0.000 1.130 161 Q CB 0.921 29.703 28.738 0.074 0.000 1.267 161 Q HN 0.575 nan 8.270 nan 0.000 0.433 162 A N 2.067 124.980 122.820 0.155 0.000 1.917 162 A HA -0.282 4.038 4.320 0.000 0.000 0.219 162 A C 1.954 179.692 177.584 0.256 0.000 1.182 162 A CA 2.239 54.413 52.037 0.227 0.000 0.633 162 A CB -0.398 18.822 19.000 0.366 0.000 0.819 162 A HN 0.571 nan 8.150 nan 0.000 0.448 163 N N -1.187 117.650 118.700 0.228 0.000 2.106 163 N HA -0.215 4.525 4.740 0.000 0.000 0.188 163 N C 1.696 177.093 175.510 -0.189 0.000 1.029 163 N CA 1.949 54.927 53.050 -0.119 0.000 0.848 163 N CB -0.998 37.459 38.487 -0.050 0.000 1.007 163 N HN 0.577 nan 8.380 nan 0.000 0.423 164 Y N 1.969 122.179 120.300 -0.149 0.000 2.145 164 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 164 Y C 2.823 178.614 175.900 -0.181 0.000 1.145 164 Y CA 2.432 60.418 58.100 -0.190 0.000 1.148 164 Y CB -0.472 37.927 38.460 -0.102 0.000 0.981 164 Y HN 0.272 nan 8.280 nan 0.000 0.507 165 S N 0.114 115.859 115.700 0.075 0.000 2.399 165 S HA -0.171 4.299 4.470 0.000 0.000 0.231 165 S C 2.163 176.718 174.600 -0.074 0.000 1.022 165 S CA 0.913 59.115 58.200 0.004 0.000 0.983 165 S CB -0.943 62.310 63.200 0.087 0.000 0.803 165 S HN 0.501 nan 8.310 nan 0.000 0.480 166 A N 1.830 124.612 122.820 -0.063 0.000 1.930 166 A HA 0.414 4.734 4.320 0.000 0.000 0.217 166 A C 2.522 180.019 177.584 -0.144 0.000 1.175 166 A CA 1.518 53.527 52.037 -0.048 0.000 0.627 166 A CB -1.373 17.658 19.000 0.052 0.000 0.815 166 A HN 0.866 nan 8.150 nan 0.000 0.443 167 A N -0.256 122.400 122.820 -0.273 0.000 1.898 167 A HA -0.086 4.234 4.320 0.000 0.000 0.216 167 A C 2.082 179.501 177.584 -0.274 0.000 1.181 167 A CA 1.667 53.533 52.037 -0.284 0.000 0.620 167 A CB -0.305 18.476 19.000 -0.365 0.000 0.819 167 A HN 0.303 nan 8.150 nan 0.000 0.442 168 K N -0.040 120.125 120.400 -0.390 0.000 2.026 168 K HA 0.014 4.335 4.320 0.000 0.000 0.208 168 K C 1.845 178.344 176.600 -0.168 0.000 1.048 168 K CA 0.938 57.025 56.287 -0.334 0.000 0.929 168 K CB -0.763 31.473 32.500 -0.441 0.000 0.713 168 K HN 0.495 nan 8.250 nan 0.000 0.439 169 L N 0.283 121.432 121.223 -0.123 0.000 2.291 169 L HA -0.059 4.281 4.340 0.000 0.000 0.214 169 L C 2.165 179.013 176.870 -0.038 0.000 1.120 169 L CA 0.996 55.800 54.840 -0.060 0.000 0.799 169 L CB -0.638 41.408 42.059 -0.020 0.000 0.925 169 L HN 0.271 nan 8.230 nan 0.000 0.446 170 G N -0.067 108.700 108.800 -0.056 0.000 2.432 170 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 170 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 170 G C 1.601 176.481 174.900 -0.033 0.000 1.135 170 G CA 0.305 45.382 45.100 -0.038 0.000 0.767 170 G HN 0.263 nan 8.290 nan 0.000 0.550 171 L N -0.439 120.759 121.223 -0.043 0.000 2.093 171 L HA 0.013 4.354 4.340 0.000 0.000 0.208 171 L C 2.636 179.503 176.870 -0.006 0.000 1.085 171 L CA 0.343 55.172 54.840 -0.017 0.000 0.755 171 L CB -0.261 41.786 42.059 -0.021 0.000 0.904 171 L HN 0.234 nan 8.230 nan 0.000 0.435 172 L N -0.008 121.206 121.223 -0.015 0.000 2.093 172 L HA -0.036 4.305 4.340 0.000 0.000 0.208 172 L C 2.279 179.159 176.870 0.015 0.000 1.085 172 L CA 1.989 56.828 54.840 -0.003 0.000 0.755 172 L CB -0.997 41.053 42.059 -0.015 0.000 0.904 172 L HN 0.108 nan 8.230 nan 0.000 0.435 173 G N -0.673 108.136 108.800 0.014 0.000 2.448 173 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 173 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 173 G C 1.515 176.414 174.900 -0.002 0.000 1.135 173 G CA 0.799 45.909 45.100 0.016 0.000 0.784 173 G HN 0.417 nan 8.290 nan 0.000 0.543 174 L N 1.381 122.599 121.223 -0.009 0.000 2.027 174 L HA 0.258 4.598 4.340 0.000 0.000 0.206 174 L C 2.936 179.802 176.870 -0.006 0.000 1.074 174 L CA 2.201 57.031 54.840 -0.017 0.000 0.745 174 L CB -0.845 41.214 42.059 -0.000 0.000 0.898 174 L HN 0.175 nan 8.230 nan 0.000 0.433 175 A N -0.232 122.596 122.820 0.014 0.000 1.933 175 A HA -0.213 4.108 4.320 0.000 0.000 0.218 175 A C 2.055 179.657 177.584 0.031 0.000 1.175 175 A CA 1.703 53.758 52.037 0.031 0.000 0.628 175 A CB -0.868 18.155 19.000 0.038 0.000 0.814 175 A HN 0.631 nan 8.150 nan 0.000 0.444 176 N N -0.092 118.623 118.700 0.026 0.000 2.061 176 N HA -0.129 4.611 4.740 0.000 0.000 0.193 176 N C 1.716 177.241 175.510 0.025 0.000 1.030 176 N CA 2.091 55.160 53.050 0.031 0.000 0.856 176 N CB -0.836 37.675 38.487 0.039 0.000 1.023 176 N HN 0.499 nan 8.380 nan 0.000 0.424 177 T N 1.818 116.374 114.554 0.004 0.000 2.770 177 T HA 0.104 4.454 4.350 0.000 0.000 0.263 177 T C 2.090 176.787 174.700 -0.004 0.000 1.039 177 T CA 0.364 62.458 62.100 -0.010 0.000 1.142 177 T CB -0.172 68.670 68.868 -0.043 0.000 0.868 177 T HN 0.123 nan 8.240 nan 0.000 0.435 178 L N 1.109 122.318 121.223 -0.025 0.000 2.187 178 L HA -0.101 4.239 4.340 0.000 0.000 0.213 178 L C 2.541 179.521 176.870 0.183 0.000 1.100 178 L CA 0.787 55.627 54.840 0.001 0.000 0.765 178 L CB -0.803 41.252 42.059 -0.006 0.000 0.904 178 L HN 0.168 nan 8.230 nan 0.000 0.437 179 V N 0.084 120.069 119.914 0.119 0.000 2.407 179 V HA -0.265 3.855 4.120 0.000 0.000 0.248 179 V C 2.236 178.395 176.094 0.109 0.000 1.055 179 V CA 1.716 64.084 62.300 0.114 0.000 1.049 179 V CB -0.208 31.653 31.823 0.063 0.000 0.662 179 V HN 0.332 nan 8.190 nan 0.000 0.455 180 I N -0.466 120.157 120.570 0.089 0.000 2.277 180 I HA -0.138 4.032 4.170 0.000 0.000 0.243 180 I C 2.450 178.636 176.117 0.116 0.000 1.094 180 I CA 1.295 62.642 61.300 0.078 0.000 1.393 180 I CB -0.325 37.704 38.000 0.049 0.000 1.078 180 I HN 0.282 nan 8.210 nan 0.000 0.417 181 E N 0.666 120.956 120.200 0.151 0.000 2.274 181 E HA -0.101 4.249 4.350 0.000 0.000 0.194 181 E C 2.032 178.867 176.600 0.392 0.000 0.996 181 E CA 0.959 57.498 56.400 0.233 0.000 0.840 181 E CB -0.116 29.694 29.700 0.183 0.000 0.772 181 E HN 0.555 nan 8.360 nan 0.000 0.491 182 G N 0.688 109.746 108.800 0.431 0.000 3.088 182 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 182 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 182 G C 1.282 176.233 174.900 0.084 0.000 1.159 182 G CA -0.354 44.901 45.100 0.258 0.000 0.760 182 G HN 0.022 nan 8.290 nan 0.000 0.550 183 R N 0.736 121.301 120.500 0.109 0.000 2.094 183 R HA -0.100 4.240 4.340 0.000 0.000 0.239 183 R C 2.279 178.605 176.300 0.043 0.000 1.137 183 R CA 1.780 57.923 56.100 0.072 0.000 0.943 183 R CB -0.216 30.122 30.300 0.062 0.000 0.850 183 R HN 0.262 nan 8.270 nan 0.000 0.433 184 K N -0.109 120.313 120.400 0.036 0.000 2.360 184 K HA -0.095 4.225 4.320 0.000 0.000 0.201 184 K C 0.464 177.059 176.600 -0.008 0.000 1.046 184 K CA 1.544 57.842 56.287 0.018 0.000 0.945 184 K CB 0.073 32.587 32.500 0.023 0.000 0.750 184 K HN 0.302 nan 8.250 nan 0.000 0.464 185 N N 0.707 119.383 118.700 -0.039 0.000 2.214 185 N HA 0.080 4.820 4.740 0.000 0.000 0.214 185 N C -0.969 174.467 175.510 -0.123 0.000 1.132 185 N CA -0.141 52.853 53.050 -0.092 0.000 0.856 185 N CB 0.681 39.069 38.487 -0.166 0.000 1.020 185 N HN 0.095 nan 8.380 nan 0.000 0.509 186 N N 0.589 119.240 118.700 -0.082 0.000 2.754 186 N HA -0.187 4.553 4.740 0.000 0.000 0.248 186 N C -1.004 174.297 175.510 -0.348 0.000 1.093 186 N CA 0.758 53.725 53.050 -0.138 0.000 0.699 186 N CB -1.264 37.144 38.487 -0.132 0.000 1.016 186 N HN 0.418 nan 8.380 nan 0.000 0.552 187 I N 1.505 121.940 120.570 -0.226 0.000 2.307 187 I HA 0.132 4.302 4.170 0.000 0.000 0.287 187 I C 0.756 176.862 176.117 -0.017 0.000 1.054 187 I CA -0.389 60.741 61.300 -0.285 0.000 1.218 187 I CB 0.346 38.103 38.000 -0.404 0.000 1.398 187 I HN 0.008 nan 8.210 nan 0.000 0.475 188 H N 4.541 123.501 119.070 -0.183 0.000 2.511 188 H HA 0.390 4.946 4.556 0.000 0.000 0.346 188 H C -0.626 174.679 175.328 -0.037 0.000 1.128 188 H CA -0.738 55.251 56.048 -0.098 0.000 1.342 188 H CB 2.241 31.919 29.762 -0.140 0.000 1.470 188 H HN 0.502 nan 8.280 nan 0.000 0.546 189 C N 4.322 123.706 119.300 0.140 0.000 2.446 189 C HA 0.356 4.816 4.460 0.000 0.000 0.329 189 C C -1.070 173.975 174.990 0.091 0.000 1.166 189 C CA -0.611 58.474 59.018 0.113 0.000 1.341 189 C CB -0.313 27.510 27.740 0.139 0.000 1.970 189 C HN 0.823 nan 8.230 nan 0.000 0.452 190 N N 2.825 121.580 118.700 0.091 0.000 2.312 190 N HA 0.623 5.363 4.740 0.000 0.000 0.296 190 N C -0.974 174.605 175.510 0.115 0.000 1.193 190 N CA -0.263 52.862 53.050 0.125 0.000 0.773 190 N CB 2.552 41.144 38.487 0.175 0.000 1.435 190 N HN 0.652 nan 8.380 nan 0.000 0.484 191 T N 0.988 115.621 114.554 0.132 0.000 2.887 191 T HA 0.688 5.038 4.350 0.000 0.000 0.288 191 T C 0.077 174.869 174.700 0.153 0.000 1.021 191 T CA -0.584 61.574 62.100 0.096 0.000 1.000 191 T CB 1.229 70.114 68.868 0.029 0.000 1.034 191 T HN 0.486 nan 8.240 nan 0.000 0.467 192 I N -1.242 119.403 120.570 0.126 0.000 2.934 192 I HA 0.955 5.125 4.170 0.000 0.000 0.306 192 I C -0.993 175.195 176.117 0.119 0.000 1.110 192 I CA -1.594 59.801 61.300 0.158 0.000 1.019 192 I CB 2.211 40.306 38.000 0.159 0.000 1.227 192 I HN 0.667 nan 8.210 nan 0.000 0.434 193 A N 4.873 127.775 122.820 0.137 0.000 2.763 193 A HA 0.690 5.010 4.320 0.000 0.000 0.325 193 A C -2.771 174.919 177.584 0.177 0.000 1.209 193 A CA -1.372 50.743 52.037 0.130 0.000 0.764 193 A CB 0.071 19.131 19.000 0.100 0.000 1.120 193 A HN 0.604 nan 8.150 nan 0.000 0.463 194 P HA 0.254 nan 4.420 nan 0.000 0.276 194 P C -0.983 176.422 177.300 0.174 0.000 1.252 194 P CA -0.477 62.738 63.100 0.192 0.000 0.802 194 P CB 1.215 33.036 31.700 0.201 0.000 1.035 195 N N 0.112 118.914 118.700 0.170 0.000 2.549 195 N HA 0.524 5.264 4.740 0.000 0.000 0.281 195 N C -1.565 174.015 175.510 0.117 0.000 1.084 195 N CA -0.190 52.944 53.050 0.139 0.000 0.862 195 N CB 1.784 40.360 38.487 0.149 0.000 1.333 195 N HN 0.519 nan 8.380 nan 0.000 0.523 196 A N 1.094 123.957 122.820 0.071 0.000 2.574 196 A HA 0.695 5.015 4.320 0.000 0.000 0.297 196 A C -0.144 177.435 177.584 -0.008 0.000 1.062 196 A CA -0.711 51.342 52.037 0.028 0.000 0.686 196 A CB 1.157 20.158 19.000 0.002 0.000 1.285 196 A HN 0.432 nan 8.150 nan 0.000 0.403 197 G N 1.080 109.861 108.800 -0.031 0.000 2.354 197 G HA2 0.546 4.506 3.960 0.000 0.000 0.266 197 G HA3 0.546 4.506 3.960 0.000 0.000 0.266 197 G C 0.217 175.076 174.900 -0.069 0.000 1.242 197 G CA 0.760 45.831 45.100 -0.047 0.000 0.923 197 G HN 1.856 nan 8.290 nan 0.000 0.476 198 S N 1.729 117.379 115.700 -0.083 0.000 2.656 198 S HA 0.667 5.137 4.470 0.000 0.000 0.273 198 S C 0.205 174.714 174.600 -0.152 0.000 1.168 198 S CA -1.085 57.054 58.200 -0.101 0.000 0.817 198 S CB 1.385 64.530 63.200 -0.091 0.000 1.146 198 S HN 1.076 nan 8.310 nan 0.000 0.475 202 E N 0.970 121.084 120.200 -0.143 0.000 2.086 202 E HA -0.156 4.194 4.350 0.000 0.000 0.200 202 E C 1.636 178.206 176.600 -0.051 0.000 1.012 202 E CA 1.985 58.334 56.400 -0.084 0.000 0.812 202 E CB -0.260 29.393 29.700 -0.080 0.000 0.743 202 E HN 0.379 nan 8.360 nan 0.000 0.453 203 T N 0.795 115.319 114.554 -0.050 0.000 2.897 203 T HA -0.096 4.254 4.350 0.000 0.000 0.271 203 T C 0.941 175.636 174.700 -0.007 0.000 1.084 203 T CA 1.133 63.227 62.100 -0.009 0.000 1.123 203 T CB -0.209 68.670 68.868 0.018 0.000 0.865 203 T HN 0.097 nan 8.240 nan 0.000 0.496 207 E N 0.932 121.127 120.200 -0.009 0.000 2.136 207 E HA -0.306 4.044 4.350 0.000 0.000 0.208 207 E C 1.280 177.875 176.600 -0.008 0.000 1.035 207 E CA 2.256 58.651 56.400 -0.010 0.000 0.838 207 E CB -0.445 29.251 29.700 -0.006 0.000 0.748 207 E HN 0.719 nan 8.360 nan 0.000 0.459 208 D N 0.439 120.836 120.400 -0.004 0.000 2.224 208 D HA -0.121 4.519 4.640 0.000 0.000 0.205 208 D C 1.942 178.244 176.300 0.003 0.000 0.965 208 D CA 0.604 54.604 54.000 -0.000 0.000 0.852 208 D CB -0.212 40.589 40.800 0.002 0.000 0.947 208 D HN 0.230 nan 8.370 nan 0.000 0.494 209 L N 0.985 122.209 121.223 0.002 0.000 2.109 209 L HA -0.058 4.282 4.340 0.000 0.000 0.207 209 L C 2.415 179.288 176.870 0.005 0.000 1.086 209 L CA 0.963 55.808 54.840 0.009 0.000 0.760 209 L CB -0.466 41.596 42.059 0.005 0.000 0.910 209 L HN -0.136 nan 8.230 nan 0.000 0.437 210 V N 0.047 119.956 119.914 -0.008 0.000 2.255 210 V HA -0.326 3.794 4.120 0.000 0.000 0.247 210 V C 2.497 178.576 176.094 -0.025 0.000 1.051 210 V CA 2.202 64.490 62.300 -0.021 0.000 1.018 210 V CB -0.565 31.239 31.823 -0.032 0.000 0.641 210 V HN 0.514 nan 8.190 nan 0.000 0.445 211 E N 0.062 120.251 120.200 -0.019 0.000 2.118 211 E HA -0.231 4.119 4.350 0.000 0.000 0.195 211 E C 2.163 178.752 176.600 -0.019 0.000 0.992 211 E CA 1.435 57.822 56.400 -0.022 0.000 0.804 211 E CB -0.299 29.394 29.700 -0.012 0.000 0.741 211 E HN 0.630 nan 8.360 nan 0.000 0.458 212 A N 0.869 123.695 122.820 0.010 0.000 2.021 212 A HA 0.043 4.363 4.320 0.000 0.000 0.216 212 A C 1.408 179.044 177.584 0.087 0.000 1.163 212 A CA 0.147 52.215 52.037 0.053 0.000 0.676 212 A CB -0.009 19.034 19.000 0.071 0.000 0.818 212 A HN 0.080 nan 8.150 nan 0.000 0.453 213 L N 2.129 123.383 121.223 0.051 0.000 2.384 213 L HA 0.102 4.442 4.340 0.000 0.000 0.258 213 L C -0.342 176.479 176.870 -0.082 0.000 1.266 213 L CA -0.273 54.614 54.840 0.078 0.000 1.162 213 L CB -0.182 41.921 42.059 0.073 0.000 1.375 213 L HN 0.266 nan 8.230 nan 0.000 0.420 214 K N 2.265 122.444 120.400 -0.368 0.000 2.382 214 K HA 0.088 4.408 4.320 0.000 0.000 0.275 214 K C -1.570 174.782 176.600 -0.412 0.000 1.009 214 K CA -1.487 54.473 56.287 -0.545 0.000 0.970 214 K CB 0.582 32.527 32.500 -0.924 0.000 0.934 214 K HN 0.048 nan 8.250 nan 0.000 0.479 215 P HA -0.187 nan 4.420 nan 0.000 0.220 215 P C 0.557 177.769 177.300 -0.146 0.000 1.148 215 P CA 1.063 64.058 63.100 -0.175 0.000 0.803 215 P CB 0.191 31.774 31.700 -0.195 0.000 0.782 216 E N -1.549 118.525 120.200 -0.210 0.000 2.409 216 E HA -0.168 4.182 4.350 0.000 0.000 0.198 216 E C 0.896 177.534 176.600 0.063 0.000 1.024 216 E CA 1.079 57.421 56.400 -0.097 0.000 0.861 216 E CB -0.977 28.656 29.700 -0.111 0.000 0.788 216 E HN 0.383 nan 8.360 nan 0.000 0.521 217 Y N 0.575 120.895 120.300 0.033 0.000 2.523 217 Y HA 0.052 4.602 4.550 0.000 0.000 0.279 217 Y C 2.282 178.224 175.900 0.070 0.000 1.139 217 Y CA 0.112 58.241 58.100 0.048 0.000 1.296 217 Y CB -0.200 38.295 38.460 0.058 0.000 1.045 217 Y HN 0.100 nan 8.280 nan 0.000 0.538 218 V N -1.398 118.647 119.914 0.219 0.000 3.263 218 V HA 0.261 4.381 4.120 0.000 0.000 0.248 218 V C 2.147 178.389 176.094 0.247 0.000 1.145 218 V CA 1.084 63.518 62.300 0.222 0.000 1.107 218 V CB -0.343 31.626 31.823 0.243 0.000 0.797 218 V HN 0.108 nan 8.190 nan 0.000 0.467 219 A N 1.321 124.298 122.820 0.262 0.000 1.903 219 A HA -0.122 4.198 4.320 0.000 0.000 0.219 219 A C 0.564 178.191 177.584 0.072 0.000 1.191 219 A CA 2.541 54.741 52.037 0.271 0.000 0.638 219 A CB -2.157 16.947 19.000 0.172 0.000 0.823 219 A HN 0.610 nan 8.150 nan 0.000 0.451 220 P HA -0.162 nan 4.420 nan 0.000 0.216 220 P C 1.628 178.951 177.300 0.039 0.000 1.150 220 P CA 1.144 64.261 63.100 0.029 0.000 0.843 220 P CB -0.062 31.658 31.700 0.034 0.000 0.787 221 L N -0.914 120.332 121.223 0.038 0.000 2.072 221 L HA -0.088 4.252 4.340 0.000 0.000 0.205 221 L C 2.131 178.999 176.870 -0.003 0.000 1.079 221 L CA 1.709 56.559 54.840 0.017 0.000 0.752 221 L CB -1.095 40.946 42.059 -0.030 0.000 0.906 221 L HN -0.205 nan 8.230 nan 0.000 0.436 222 V N -0.431 119.452 119.914 -0.052 0.000 2.407 222 V HA -0.278 3.842 4.120 0.000 0.000 0.248 222 V C 2.549 178.589 176.094 -0.091 0.000 1.055 222 V CA 1.655 63.871 62.300 -0.141 0.000 1.049 222 V CB -0.571 31.003 31.823 -0.416 0.000 0.662 222 V HN 0.369 nan 8.190 nan 0.000 0.455 223 L N -0.839 120.285 121.223 -0.165 0.000 2.046 223 L HA -0.171 4.169 4.340 0.000 0.000 0.208 223 L C 2.166 179.226 176.870 0.316 0.000 1.077 223 L CA 2.035 56.797 54.840 -0.130 0.000 0.747 223 L CB -0.848 41.090 42.059 -0.202 0.000 0.896 223 L HN 0.560 nan 8.230 nan 0.000 0.432 224 W N -0.062 121.260 121.300 0.037 0.000 2.355 224 W HA -0.207 4.453 4.660 0.000 0.000 0.309 224 W C 1.892 178.469 176.519 0.096 0.000 1.206 224 W CA 0.999 58.371 57.345 0.044 0.000 1.284 224 W CB -0.073 29.347 29.460 -0.068 0.000 1.145 224 W HN 0.084 nan 8.180 nan 0.000 0.502 225 L N 0.679 121.777 121.223 -0.210 0.000 2.456 225 L HA -0.202 4.138 4.340 0.000 0.000 0.224 225 L C 1.855 178.663 176.870 -0.103 0.000 1.148 225 L CA 0.693 55.348 54.840 -0.307 0.000 0.825 225 L CB -0.567 41.376 42.059 -0.193 0.000 0.937 225 L HN 0.048 nan 8.230 nan 0.000 0.450 226 C N -2.192 117.169 119.300 0.102 0.000 3.038 226 C HA 0.149 4.609 4.460 0.000 0.000 0.279 226 C C 1.157 176.405 174.990 0.429 0.000 1.276 226 C CA -0.678 58.489 59.018 0.249 0.000 1.697 226 C CB -1.162 26.816 27.740 0.397 0.000 2.032 226 C HN 0.328 nan 8.230 nan 0.000 0.636 227 H N 1.991 121.181 119.070 0.200 0.000 2.562 227 H HA 0.061 4.617 4.556 0.000 0.000 0.352 227 H C 1.258 176.586 175.328 0.001 0.000 1.125 227 H CA 0.760 56.840 56.048 0.053 0.000 1.379 227 H CB 0.912 30.658 29.762 -0.027 0.000 1.464 227 H HN 0.541 nan 8.280 nan 0.000 0.563 228 E N 1.604 121.488 120.200 -0.527 0.000 2.160 228 E HA -0.186 4.164 4.350 0.000 0.000 0.195 228 E C 1.334 177.924 176.600 -0.017 0.000 0.991 228 E CA 1.602 57.930 56.400 -0.121 0.000 0.810 228 E CB -0.017 29.513 29.700 -0.283 0.000 0.742 228 E HN 0.511 nan 8.360 nan 0.000 0.466 229 S N -0.175 115.600 115.700 0.125 0.000 2.603 229 S HA 0.029 4.499 4.470 0.000 0.000 0.220 229 S C 0.902 175.571 174.600 0.114 0.000 0.967 229 S CA -0.101 58.243 58.200 0.241 0.000 0.920 229 S CB -0.497 62.948 63.200 0.409 0.000 0.773 229 S HN 0.425 nan 8.310 nan 0.000 0.529 230 C N 2.105 121.289 119.300 -0.194 0.000 2.536 230 C HA 0.422 4.882 4.460 0.000 0.000 0.396 230 C C 1.194 176.109 174.990 -0.126 0.000 1.279 230 C CA -0.319 58.328 59.018 -0.618 0.000 2.148 230 C CB 0.272 27.310 27.740 -1.169 0.000 2.584 230 C HN 0.661 nan 8.230 nan 0.000 0.579 231 E N 0.996 121.140 120.200 -0.094 0.000 2.526 231 E HA 0.064 4.414 4.350 0.000 0.000 0.208 231 E C -0.175 176.274 176.600 -0.252 0.000 0.997 231 E CA -0.109 56.249 56.400 -0.071 0.000 0.961 231 E CB 0.361 30.062 29.700 0.002 0.000 1.030 231 E HN 0.700 nan 8.360 nan 0.000 0.483 232 E N 2.225 122.310 120.200 -0.192 0.000 2.415 232 E HA 0.030 4.380 4.350 0.000 0.000 0.263 232 E C -0.712 175.750 176.600 -0.230 0.000 0.995 232 E CA 0.232 56.558 56.400 -0.124 0.000 0.915 232 E CB 0.286 29.968 29.700 -0.029 0.000 0.951 232 E HN -0.054 nan 8.360 nan 0.000 0.449 233 N N 2.772 121.363 118.700 -0.181 0.000 2.500 233 N HA 0.400 5.140 4.740 0.000 0.000 0.291 233 N C -0.531 174.953 175.510 -0.044 0.000 1.092 233 N CA 0.344 53.290 53.050 -0.173 0.000 0.890 233 N CB 1.515 39.797 38.487 -0.341 0.000 1.466 233 N HN 0.597 nan 8.380 nan 0.000 0.507 234 G N 1.435 110.242 108.800 0.012 0.000 2.137 234 G HA2 -0.129 3.831 3.960 0.000 0.000 0.237 234 G HA3 -0.129 3.831 3.960 0.000 0.000 0.237 234 G C 0.419 175.306 174.900 -0.021 0.000 1.002 234 G CA 0.012 45.118 45.100 0.011 0.000 0.702 234 G HN 0.869 nan 8.290 nan 0.000 0.515 235 G N -1.018 107.793 108.800 0.019 0.000 2.504 235 G HA2 0.722 4.682 3.960 0.000 0.000 0.288 235 G HA3 0.722 4.682 3.960 0.000 0.000 0.288 235 G C -0.516 174.174 174.900 -0.350 0.000 1.182 235 G CA -0.291 44.688 45.100 -0.203 0.000 0.894 235 G HN 1.205 nan 8.290 nan 0.000 0.521 236 L N 0.312 121.088 121.223 -0.744 0.000 2.376 236 L HA 0.773 5.113 4.340 0.000 0.000 0.275 236 L C -1.664 174.744 176.870 -0.769 0.000 0.987 236 L CA -0.909 53.639 54.840 -0.487 0.000 0.828 236 L CB 1.158 43.015 42.059 -0.336 0.000 1.249 236 L HN 0.353 nan 8.230 nan 0.000 0.409 237 F N 2.315 122.241 119.950 -0.039 0.000 2.551 237 F HA 0.571 5.099 4.527 0.000 0.000 0.316 237 F C 0.184 175.986 175.800 0.005 0.000 1.089 237 F CA -0.628 57.349 58.000 -0.038 0.000 0.915 237 F CB 1.929 40.901 39.000 -0.046 0.000 1.186 237 F HN 0.395 nan 8.300 nan 0.000 0.456 238 E N 1.592 121.902 120.200 0.182 0.000 2.191 238 E HA 0.596 4.946 4.350 0.000 0.000 0.278 238 E C -1.342 175.402 176.600 0.239 0.000 0.972 238 E CA -0.841 55.712 56.400 0.256 0.000 0.804 238 E CB 2.807 32.746 29.700 0.399 0.000 1.110 238 E HN 0.410 nan 8.360 nan 0.000 0.394 239 V N 1.579 121.658 119.914 0.275 0.000 2.777 239 V HA 0.853 4.974 4.120 0.000 0.000 0.306 239 V C -0.937 175.338 176.094 0.301 0.000 1.112 239 V CA -0.031 62.415 62.300 0.242 0.000 0.917 239 V CB 1.707 33.620 31.823 0.151 0.000 1.018 239 V HN 0.782 nan 8.190 nan 0.000 0.426 240 G N 3.661 112.675 108.800 0.356 0.000 2.411 240 G HA2 0.656 4.616 3.960 0.000 0.000 0.295 240 G HA3 0.656 4.616 3.960 0.000 0.000 0.295 240 G C 0.265 175.344 174.900 0.299 0.000 1.542 240 G CA 0.237 45.523 45.100 0.309 0.000 0.814 240 G HN 2.152 nan 8.290 nan 0.000 0.557 241 A N -1.052 121.948 122.820 0.300 0.000 3.408 241 A HA 0.272 4.592 4.320 0.000 0.000 0.269 241 A C 2.459 179.942 177.584 -0.167 0.000 1.124 241 A CA 2.921 55.055 52.037 0.161 0.000 0.999 241 A CB -1.373 17.689 19.000 0.103 0.000 1.067 241 A HN 3.109 nan 8.150 nan 0.000 0.815 242 G N -4.286 104.498 108.800 -0.026 0.000 2.183 242 G HA2 -0.066 3.894 3.960 0.000 0.000 0.168 242 G HA3 -0.066 3.894 3.960 0.000 0.000 0.168 242 G C -0.187 174.759 174.900 0.077 0.000 1.008 242 G CA 0.432 45.472 45.100 -0.101 0.000 0.677 242 G HN 2.034 nan 8.290 nan 0.000 0.498 243 W N 0.926 122.207 121.300 -0.031 0.000 2.627 243 W HA 0.799 5.459 4.660 0.000 0.000 0.339 243 W C -0.592 175.951 176.519 0.039 0.000 1.058 243 W CA -1.119 56.225 57.345 -0.001 0.000 1.223 243 W CB 0.935 30.396 29.460 0.002 0.000 1.389 243 W HN 0.093 nan 8.180 nan 0.000 0.541 244 I N 5.003 124.968 120.570 -1.008 0.000 2.619 244 I HA 0.689 4.860 4.170 0.000 0.000 0.292 244 I C 0.186 175.348 176.117 -1.592 0.000 1.100 244 I CA -1.019 59.684 61.300 -0.994 0.000 1.043 244 I CB 2.043 39.790 38.000 -0.422 0.000 1.239 244 I HN 0.631 nan 8.210 nan 0.000 0.420 245 G N 3.600 111.646 108.800 -1.255 0.000 2.619 245 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 245 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 245 G C -1.917 172.916 174.900 -0.111 0.000 1.334 245 G CA -0.584 44.130 45.100 -0.643 0.000 0.934 245 G HN 0.521 nan 8.290 nan 0.000 0.476 246 K N 0.413 120.787 120.400 -0.044 0.000 2.316 246 K HA 0.685 5.005 4.320 0.000 0.000 0.251 246 K C -1.278 175.221 176.600 -0.169 0.000 0.934 246 K CA -0.702 55.483 56.287 -0.171 0.000 0.802 246 K CB 1.610 34.025 32.500 -0.143 0.000 1.171 246 K HN 0.230 nan 8.250 nan 0.000 0.426 247 L N 3.500 124.556 121.223 -0.278 0.000 2.330 247 L HA 0.654 4.994 4.340 0.000 0.000 0.271 247 L C -0.294 176.393 176.870 -0.304 0.000 1.013 247 L CA -0.450 54.242 54.840 -0.247 0.000 0.816 247 L CB 1.695 43.591 42.059 -0.272 0.000 1.287 247 L HN 0.770 nan 8.230 nan 0.000 0.435 248 R N -0.065 120.266 120.500 -0.281 0.000 2.716 248 R HA 0.459 4.799 4.340 0.000 0.000 0.271 248 R C -2.011 174.160 176.300 -0.215 0.000 1.028 248 R CA -0.954 54.996 56.100 -0.251 0.000 0.883 248 R CB 0.684 30.921 30.300 -0.105 0.000 1.250 248 R HN 0.425 nan 8.270 nan 0.000 0.465 249 W N 0.992 122.274 121.300 -0.030 0.000 2.251 249 W HA 0.351 5.011 4.660 0.000 0.000 0.329 249 W C 0.272 176.803 176.519 0.020 0.000 1.234 249 W CA 0.022 57.364 57.345 -0.004 0.000 1.228 249 W CB 1.075 30.537 29.460 0.003 0.000 1.135 249 W HN 0.574 nan 8.180 nan 0.000 0.576 250 E N 2.762 123.193 120.200 0.384 0.000 2.272 250 E HA 0.462 4.812 4.350 0.000 0.000 0.269 250 E C -1.257 175.565 176.600 0.371 0.000 0.877 250 E CA -0.980 55.590 56.400 0.283 0.000 0.755 250 E CB 1.583 31.402 29.700 0.198 0.000 1.192 250 E HN 0.485 nan 8.360 nan 0.000 0.422 251 R N 2.181 122.834 120.500 0.255 0.000 2.621 251 R HA 0.309 4.649 4.340 0.000 0.000 0.292 251 R C -0.699 175.596 176.300 -0.009 0.000 0.969 251 R CA -0.448 55.735 56.100 0.138 0.000 0.887 251 R CB 1.596 31.914 30.300 0.029 0.000 1.180 251 R HN 0.763 nan 8.270 nan 0.000 0.450 252 T N 1.128 115.509 114.554 -0.289 0.000 2.932 252 T HA 0.087 4.437 4.350 0.000 0.000 0.312 252 T C 1.709 176.282 174.700 -0.212 0.000 1.071 252 T CA -0.491 61.359 62.100 -0.416 0.000 1.128 252 T CB 0.606 69.057 68.868 -0.695 0.000 0.984 252 T HN 0.583 nan 8.240 nan 0.000 0.549 253 L N 2.294 123.423 121.223 -0.157 0.000 2.131 253 L HA 0.137 4.477 4.340 0.000 0.000 0.210 253 L C 2.012 178.813 176.870 -0.116 0.000 1.092 253 L CA 1.294 56.075 54.840 -0.099 0.000 0.759 253 L CB -1.492 40.525 42.059 -0.069 0.000 0.903 253 L HN 1.267 nan 8.230 nan 0.000 0.435 254 G N -0.628 108.072 108.800 -0.166 0.000 2.593 254 G HA2 -0.045 3.915 3.960 0.000 0.000 0.237 254 G HA3 -0.045 3.915 3.960 0.000 0.000 0.237 254 G C -0.550 174.286 174.900 -0.107 0.000 1.312 254 G CA -0.284 44.721 45.100 -0.159 0.000 0.896 254 G HN 0.722 nan 8.290 nan 0.000 0.574 255 A N -1.229 121.544 122.820 -0.078 0.000 2.517 255 A HA 0.714 5.034 4.320 0.000 0.000 0.297 255 A C -0.492 177.080 177.584 -0.020 0.000 1.050 255 A CA -0.278 51.734 52.037 -0.042 0.000 0.694 255 A CB 1.194 20.176 19.000 -0.031 0.000 1.277 255 A HN 1.332 nan 8.150 nan 0.000 0.400 256 I N 3.473 124.036 120.570 -0.011 0.000 2.291 256 I HA 0.176 4.346 4.170 0.000 0.000 0.292 256 I C 1.284 177.405 176.117 0.006 0.000 1.064 256 I CA -0.280 61.019 61.300 -0.002 0.000 1.269 256 I CB 1.461 39.461 38.000 -0.001 0.000 1.418 256 I HN 0.597 nan 8.210 nan 0.000 0.485 257 V N 2.751 122.673 119.914 0.014 0.000 3.608 257 V HA 0.186 4.306 4.120 0.000 0.000 0.269 257 V C 1.027 177.130 176.094 0.014 0.000 1.245 257 V CA 0.109 62.421 62.300 0.021 0.000 1.138 257 V CB -0.529 31.317 31.823 0.038 0.000 0.841 257 V HN 0.715 nan 8.190 nan 0.000 0.451 258 R N 1.369 121.874 120.500 0.009 0.000 2.428 258 R HA 0.565 4.905 4.340 0.000 0.000 0.294 258 R C -0.487 175.814 176.300 0.001 0.000 1.000 258 R CA -0.545 55.558 56.100 0.005 0.000 0.960 258 R CB 1.079 31.381 30.300 0.003 0.000 1.076 258 R HN 0.399 nan 8.270 nan 0.000 0.475 259 K N 2.223 122.622 120.400 -0.001 0.000 2.328 259 K HA 0.290 4.610 4.320 0.000 0.000 0.246 259 K C -0.749 175.846 176.600 -0.008 0.000 0.955 259 K CA -1.077 55.207 56.287 -0.005 0.000 0.817 259 K CB 1.950 34.448 32.500 -0.004 0.000 1.208 259 K HN 0.467 nan 8.250 nan 0.000 0.432 260 R N 1.939 122.432 120.500 -0.012 0.000 2.494 260 R HA -0.120 4.220 4.340 0.000 0.000 0.291 260 R C -0.650 175.644 176.300 -0.011 0.000 0.953 260 R CA 0.803 56.894 56.100 -0.014 0.000 1.098 260 R CB -0.409 29.879 30.300 -0.020 0.000 0.911 260 R HN 0.721 nan 8.270 nan 0.000 0.407 261 N N 3.540 122.234 118.700 -0.010 0.000 2.637 261 N HA -0.237 4.503 4.740 0.000 0.000 0.287 261 N C -1.239 174.267 175.510 -0.007 0.000 1.130 261 N CA 0.435 53.480 53.050 -0.008 0.000 0.764 261 N CB -0.162 38.320 38.487 -0.009 0.000 0.935 261 N HN 0.559 nan 8.380 nan 0.000 0.558 262 Q N 0.265 120.062 119.800 -0.006 0.000 2.686 262 Q HA 0.150 4.490 4.340 0.000 0.000 0.222 262 Q C -2.125 173.873 176.000 -0.004 0.000 0.777 262 Q CA -0.856 54.944 55.803 -0.005 0.000 1.018 262 Q CB 1.414 30.150 28.738 -0.004 0.000 1.563 262 Q HN 0.312 nan 8.270 nan 0.000 0.479 266 P HA 0.044 nan 4.420 nan 0.000 0.217 266 P C 1.159 178.431 177.300 -0.046 0.000 1.150 266 P CA 1.052 64.127 63.100 -0.041 0.000 0.832 266 P CB 0.089 31.759 31.700 -0.049 0.000 0.787 267 E N -0.288 119.892 120.200 -0.033 0.000 2.110 267 E HA -0.108 4.242 4.350 0.000 0.000 0.193 267 E C 2.096 178.690 176.600 -0.010 0.000 0.988 267 E CA 1.384 57.767 56.400 -0.029 0.000 0.804 267 E CB -1.089 28.599 29.700 -0.020 0.000 0.745 267 E HN 0.157 nan 8.360 nan 0.000 0.458 268 A N 0.372 123.192 122.820 0.000 0.000 1.930 268 A HA -0.126 4.194 4.320 0.000 0.000 0.217 268 A C 2.421 180.031 177.584 0.042 0.000 1.175 268 A CA 1.196 53.244 52.037 0.019 0.000 0.627 268 A CB -0.585 18.425 19.000 0.016 0.000 0.815 268 A HN 0.150 nan 8.150 nan 0.000 0.443 269 V N 0.219 120.155 119.914 0.036 0.000 2.261 269 V HA -0.258 3.862 4.120 0.000 0.000 0.246 269 V C 2.654 178.813 176.094 0.109 0.000 1.047 269 V CA 2.250 64.603 62.300 0.088 0.000 1.015 269 V CB -0.808 31.041 31.823 0.043 0.000 0.642 269 V HN 0.689 nan 8.190 nan 0.000 0.446 270 R N 0.173 120.657 120.500 -0.027 0.000 2.105 270 R HA -0.220 4.120 4.340 0.000 0.000 0.239 270 R C 1.881 178.223 176.300 0.069 0.000 1.135 270 R CA 2.190 58.248 56.100 -0.070 0.000 0.967 270 R CB -0.394 29.834 30.300 -0.119 0.000 0.861 270 R HN 0.505 nan 8.270 nan 0.000 0.442 271 D N 0.014 120.452 120.400 0.062 0.000 2.264 271 D HA -0.082 4.559 4.640 0.000 0.000 0.208 271 D C 0.708 177.071 176.300 0.105 0.000 0.966 271 D CA 0.874 54.917 54.000 0.071 0.000 0.864 271 D CB -0.127 40.698 40.800 0.041 0.000 0.933 271 D HN 0.266 nan 8.370 nan 0.000 0.499 272 N N -0.391 118.395 118.700 0.144 0.000 2.238 272 N HA -0.009 4.731 4.740 0.000 0.000 0.222 272 N C 1.191 176.816 175.510 0.192 0.000 1.133 272 N CA -0.269 52.859 53.050 0.129 0.000 0.854 272 N CB 0.344 38.886 38.487 0.091 0.000 1.041 272 N HN 0.347 nan 8.380 nan 0.000 0.510 273 W N 1.208 122.499 121.300 -0.015 0.000 2.335 273 W HA -0.207 4.453 4.660 0.000 0.000 0.311 273 W C 1.533 178.043 176.519 -0.016 0.000 1.213 273 W CA 1.044 58.380 57.345 -0.015 0.000 1.274 273 W CB 0.125 29.582 29.460 -0.005 0.000 1.148 273 W HN -0.138 nan 8.180 nan 0.000 0.498 274 V N 0.890 120.841 119.914 0.062 0.000 2.332 274 V HA -0.361 3.759 4.120 0.000 0.000 0.248 274 V C 2.327 178.347 176.094 -0.123 0.000 1.055 274 V CA 2.406 64.680 62.300 -0.044 0.000 1.038 274 V CB -0.952 30.883 31.823 0.019 0.000 0.651 274 V HN 0.153 nan 8.190 nan 0.000 0.450 275 K N -0.143 120.203 120.400 -0.090 0.000 2.025 275 K HA -0.120 4.200 4.320 0.000 0.000 0.207 275 K C 2.106 178.582 176.600 -0.208 0.000 1.049 275 K CA 1.613 57.832 56.287 -0.113 0.000 0.933 275 K CB -0.233 32.231 32.500 -0.060 0.000 0.714 275 K HN 0.409 nan 8.250 nan 0.000 0.438 276 I N 0.773 121.189 120.570 -0.257 0.000 2.264 276 I HA -0.331 3.839 4.170 0.000 0.000 0.248 276 I C 1.740 177.530 176.117 -0.545 0.000 1.111 276 I CA 0.917 61.990 61.300 -0.379 0.000 1.382 276 I CB -0.137 37.606 38.000 -0.429 0.000 1.060 276 I HN 0.312 nan 8.210 nan 0.000 0.418 277 C N 0.060 118.996 119.300 -0.607 0.000 2.754 277 C HA 0.129 4.589 4.460 0.000 0.000 0.276 277 C C 0.868 175.621 174.990 -0.395 0.000 1.264 277 C CA -0.703 57.980 59.018 -0.558 0.000 1.700 277 C CB -1.462 25.939 27.740 -0.565 0.000 1.885 277 C HN 0.348 nan 8.230 nan 0.000 0.607 278 D N -0.028 120.171 120.400 -0.335 0.000 2.325 278 D HA 0.166 4.806 4.640 0.000 0.000 0.251 278 D C 0.231 176.389 176.300 -0.238 0.000 1.196 278 D CA -0.442 53.451 54.000 -0.178 0.000 0.866 278 D CB 0.265 40.999 40.800 -0.110 0.000 1.101 278 D HN 0.326 nan 8.370 nan 0.000 0.476 279 F N 1.365 121.288 119.950 -0.045 0.000 2.797 279 F HA 0.105 4.633 4.527 0.000 0.000 0.302 279 F C 1.317 177.109 175.800 -0.014 0.000 1.130 279 F CA -0.188 57.797 58.000 -0.025 0.000 1.387 279 F CB 0.079 39.073 39.000 -0.010 0.000 1.107 279 F HN 0.150 nan 8.300 nan 0.000 0.577 280 S N 1.854 117.615 115.700 0.102 0.000 2.544 280 S HA -0.075 4.395 4.470 0.000 0.000 0.290 280 S C 0.712 175.340 174.600 0.046 0.000 1.276 280 S CA -0.045 58.195 58.200 0.066 0.000 1.075 280 S CB -0.187 63.033 63.200 0.033 0.000 0.849 280 S HN 0.456 nan 8.310 nan 0.000 0.494 281 N N -0.383 118.350 118.700 0.054 0.000 2.741 281 N HA -0.188 4.552 4.740 0.000 0.000 0.250 281 N C 0.170 175.708 175.510 0.046 0.000 1.115 281 N CA 0.843 53.917 53.050 0.041 0.000 0.724 281 N CB -1.536 36.963 38.487 0.020 0.000 1.090 281 N HN 0.835 nan 8.380 nan 0.000 0.558 282 A N 0.571 123.442 122.820 0.085 0.000 2.547 282 A HA 0.369 4.689 4.320 0.000 0.000 0.233 282 A C 1.074 178.708 177.584 0.082 0.000 1.067 282 A CA 0.670 52.767 52.037 0.100 0.000 0.763 282 A CB 0.299 19.463 19.000 0.273 0.000 1.007 282 A HN 0.529 nan 8.150 nan 0.000 0.506 283 S N 0.180 115.919 115.700 0.065 0.000 2.730 283 S HA 0.693 5.163 4.470 0.000 0.000 0.284 283 S C -0.548 174.102 174.600 0.083 0.000 1.153 283 S CA -0.741 57.493 58.200 0.056 0.000 0.995 283 S CB 1.039 64.256 63.200 0.029 0.000 1.058 283 S HN 0.443 nan 8.310 nan 0.000 0.552 284 K N 2.335 122.777 120.400 0.070 0.000 2.533 284 K HA 0.433 4.753 4.320 0.000 0.000 0.207 284 K C -2.547 174.098 176.600 0.075 0.000 1.052 284 K CA -1.988 54.350 56.287 0.086 0.000 1.030 284 K CB 0.560 33.100 32.500 0.067 0.000 1.522 284 K HN 0.526 nan 8.250 nan 0.000 0.543 285 P HA -0.007 nan 4.420 nan 0.000 0.266 285 P C -0.371 176.972 177.300 0.070 0.000 1.195 285 P CA 0.004 63.136 63.100 0.053 0.000 0.768 285 P CB 1.082 32.797 31.700 0.025 0.000 0.838 286 K N 0.499 120.926 120.400 0.046 0.000 2.529 286 K HA 0.239 4.559 4.320 0.000 0.000 0.215 286 K C 0.360 176.981 176.600 0.035 0.000 1.286 286 K CA -0.345 55.972 56.287 0.050 0.000 0.997 286 K CB 0.447 32.969 32.500 0.037 0.000 1.063 286 K HN 0.450 nan 8.250 nan 0.000 0.590 287 S N -0.476 115.235 115.700 0.019 0.000 2.579 287 S HA 0.346 4.816 4.470 0.000 0.000 0.272 287 S C 0.495 175.093 174.600 -0.003 0.000 1.141 287 S CA -1.024 57.182 58.200 0.010 0.000 0.843 287 S CB 1.517 64.723 63.200 0.010 0.000 1.122 287 S HN 0.191 nan 8.310 nan 0.000 0.468 288 I N 1.158 121.724 120.570 -0.006 0.000 2.394 288 I HA -0.147 4.024 4.170 0.000 0.000 0.251 288 I C 2.136 178.245 176.117 -0.013 0.000 1.136 288 I CA 1.491 62.782 61.300 -0.015 0.000 1.425 288 I CB -0.130 37.862 38.000 -0.015 0.000 1.079 288 I HN 0.789 nan 8.210 nan 0.000 0.425 289 Q N 0.603 120.399 119.800 -0.006 0.000 2.096 289 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 289 Q C 2.027 178.021 176.000 -0.009 0.000 0.982 289 Q CA 2.134 57.933 55.803 -0.006 0.000 0.850 289 Q CB -0.348 28.389 28.738 -0.002 0.000 0.901 289 Q HN 0.583 nan 8.270 nan 0.000 0.422 290 E N -0.568 119.627 120.200 -0.008 0.000 2.150 290 E HA -0.151 4.199 4.350 0.000 0.000 0.193 290 E C 1.865 178.455 176.600 -0.015 0.000 0.985 290 E CA 1.001 57.395 56.400 -0.010 0.000 0.814 290 E CB -0.050 29.647 29.700 -0.004 0.000 0.752 290 E HN 0.251 nan 8.360 nan 0.000 0.466 291 S N -0.855 114.834 115.700 -0.019 0.000 2.368 291 S HA -0.106 4.364 4.470 0.000 0.000 0.224 291 S C 1.937 176.522 174.600 -0.025 0.000 1.029 291 S CA 1.656 59.839 58.200 -0.028 0.000 0.988 291 S CB -0.273 62.904 63.200 -0.039 0.000 0.838 291 S HN 0.335 nan 8.310 nan 0.000 0.462 292 T N 0.783 115.325 114.554 -0.020 0.000 2.821 292 T HA 0.035 4.385 4.350 0.000 0.000 0.267 292 T C 1.860 176.551 174.700 -0.014 0.000 1.046 292 T CA 1.203 63.293 62.100 -0.017 0.000 1.139 292 T CB -0.874 67.986 68.868 -0.014 0.000 0.871 292 T HN 0.545 nan 8.240 nan 0.000 0.454 293 G N 0.896 109.686 108.800 -0.015 0.000 2.422 293 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 293 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 293 G C 1.688 176.577 174.900 -0.018 0.000 1.146 293 G CA 0.956 46.046 45.100 -0.017 0.000 0.769 293 G HN 0.555 nan 8.290 nan 0.000 0.547 294 G N 1.079 109.868 108.800 -0.018 0.000 2.402 294 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 294 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 294 G C 1.635 176.527 174.900 -0.012 0.000 1.162 294 G CA 0.784 45.873 45.100 -0.018 0.000 0.777 294 G HN 0.293 nan 8.290 nan 0.000 0.539 295 I N 1.065 121.627 120.570 -0.013 0.000 2.286 295 I HA -0.055 4.115 4.170 0.000 0.000 0.248 295 I C 2.703 178.821 176.117 0.002 0.000 1.115 295 I CA 0.749 62.044 61.300 -0.008 0.000 1.392 295 I CB -0.799 37.194 38.000 -0.012 0.000 1.065 295 I HN 0.187 nan 8.210 nan 0.000 0.418 296 I N 0.417 120.987 120.570 0.001 0.000 2.394 296 I HA -0.253 3.917 4.170 0.000 0.000 0.251 296 I C 2.471 178.603 176.117 0.024 0.000 1.136 296 I CA 1.009 62.316 61.300 0.010 0.000 1.425 296 I CB -0.191 37.810 38.000 0.002 0.000 1.079 296 I HN 0.290 nan 8.210 nan 0.000 0.425 297 E N 0.719 120.924 120.200 0.009 0.000 2.216 297 E HA -0.134 4.216 4.350 0.000 0.000 0.192 297 E C 2.222 178.859 176.600 0.062 0.000 0.988 297 E CA 0.681 57.090 56.400 0.014 0.000 0.834 297 E CB 0.321 30.008 29.700 -0.022 0.000 0.772 297 E HN 0.249 nan 8.360 nan 0.000 0.479 298 V N 1.314 121.250 119.914 0.038 0.000 2.358 298 V HA -0.251 3.869 4.120 0.000 0.000 0.246 298 V C 2.389 178.511 176.094 0.047 0.000 1.047 298 V CA 1.302 63.623 62.300 0.036 0.000 1.035 298 V CB -0.376 31.455 31.823 0.013 0.000 0.658 298 V HN 0.359 nan 8.190 nan 0.000 0.452 299 L N -0.397 120.854 121.223 0.048 0.000 2.012 299 L HA -0.236 4.105 4.340 0.000 0.000 0.210 299 L C 2.680 179.587 176.870 0.061 0.000 1.073 299 L CA 2.191 57.057 54.840 0.043 0.000 0.748 299 L CB -0.993 41.089 42.059 0.038 0.000 0.891 299 L HN 0.499 nan 8.230 nan 0.000 0.431 300 H N 1.368 120.435 119.070 -0.006 0.000 2.319 300 H HA -0.179 4.377 4.556 0.000 0.000 0.299 300 H C 2.104 177.428 175.328 -0.005 0.000 1.092 300 H CA 1.900 57.945 56.048 -0.005 0.000 1.302 300 H CB 0.098 29.857 29.762 -0.005 0.000 1.373 300 H HN 0.270 nan 8.280 nan 0.000 0.497 301 K N 0.079 120.578 120.400 0.164 0.000 2.103 301 K HA -0.106 4.214 4.320 0.000 0.000 0.207 301 K C 2.543 179.126 176.600 -0.028 0.000 1.048 301 K CA 1.575 57.908 56.287 0.077 0.000 0.930 301 K CB 0.067 32.626 32.500 0.098 0.000 0.716 301 K HN 0.322 nan 8.250 nan 0.000 0.444 302 I N 1.281 121.840 120.570 -0.018 0.000 2.252 302 I HA -0.204 3.966 4.170 0.000 0.000 0.245 302 I C 0.780 176.863 176.117 -0.056 0.000 1.102 302 I CA 1.094 62.377 61.300 -0.028 0.000 1.385 302 I CB -0.080 37.913 38.000 -0.012 0.000 1.064 302 I HN 0.094 nan 8.210 nan 0.000 0.414 303 D N 1.747 122.098 120.400 -0.082 0.000 2.690 303 D HA 0.345 4.985 4.640 0.000 0.000 0.236 303 D C 0.402 176.604 176.300 -0.162 0.000 1.218 303 D CA 0.409 54.352 54.000 -0.095 0.000 0.829 303 D CB 0.299 41.056 40.800 -0.071 0.000 1.009 303 D HN 0.419 nan 8.370 nan 0.000 0.482 304 S N 0.000 115.589 115.700 -0.184 0.000 2.498 304 S HA 0.000 4.470 4.470 0.000 0.000 0.327 304 S CA 0.000 nan 58.200 nan 0.000 1.107 304 S CB 0.000 nan 63.200 nan 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517