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 3dzb_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTIYIAGLGL IGGSLALGIK RDHPDYEILG YNRSDYSRNI ALERGIVDRA DATA SEQUENCE TGDFKEFAPL ADVIILAVPI KQTXAYLKEL ADLDLKDNVI ITDAGSTKRE DATA SEQUENCE IVEAAERYLT GKNVQFVGSH PXAGSXXXXX XAADVTLFEN AYYIFTPTSL DATA SEQUENCE TKETTIPELK DILSGLKSRY VEIDAAEHDR VTSQISHFPH LLASGLXEQA DATA SEQUENCE ADYAQAHEXT NHFAAGGFRD XTRIAESEPG XWASILXTNG PAVLDRIEDF DATA SEQUENCE KKRLDHVADL IKAEDESAIW EFFDNGRKKR KEXEIHKKGG VESAF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.382 176.600 -0.364 0.000 0.988 4 K CA 0.000 55.977 56.287 -0.517 0.000 0.838 4 K CB 0.000 31.995 32.500 -0.841 0.000 1.064 5 T N 2.694 117.113 114.554 -0.226 0.000 2.781 5 T HA 0.383 4.747 4.350 0.023 0.000 0.305 5 T C -0.064 174.584 174.700 -0.086 0.000 1.001 5 T CA -0.545 61.464 62.100 -0.151 0.000 0.950 5 T CB -0.013 68.770 68.868 -0.143 0.000 0.955 5 T HN 0.228 nan 8.240 nan 0.000 0.471 6 I N 4.086 124.638 120.570 -0.029 0.000 2.321 6 I HA 0.278 4.462 4.170 0.023 0.000 0.291 6 I C -0.550 175.659 176.117 0.153 0.000 0.998 6 I CA -0.921 60.420 61.300 0.068 0.000 1.227 6 I CB 0.803 38.880 38.000 0.127 0.000 1.368 6 I HN 0.550 nan 8.210 nan 0.000 0.466 7 Y N 7.887 128.195 120.300 0.013 0.000 2.345 7 Y HA 0.533 5.097 4.550 0.025 0.000 0.331 7 Y C -0.531 175.418 175.900 0.083 0.000 0.959 7 Y CA -1.553 56.571 58.100 0.040 0.000 1.204 7 Y CB 1.106 39.573 38.460 0.011 0.000 1.135 7 Y HN 0.390 nan 8.280 nan 0.000 0.477 8 I N 7.017 127.655 120.570 0.113 0.000 2.328 8 I HA 0.315 4.499 4.170 0.023 0.000 0.287 8 I C 1.065 177.130 176.117 -0.085 0.000 1.012 8 I CA -0.369 60.925 61.300 -0.011 0.000 1.195 8 I CB 1.496 39.548 38.000 0.087 0.000 1.350 8 I HN 0.831 nan 8.210 nan 0.000 0.464 9 A N 5.258 127.962 122.820 -0.192 0.000 1.883 9 A HA 0.000 4.334 4.320 0.023 0.000 0.217 9 A C 1.353 179.045 177.584 0.179 0.000 1.186 9 A CA 1.517 53.556 52.037 0.004 0.000 0.624 9 A CB -0.587 18.405 19.000 -0.014 0.000 0.822 9 A HN 0.732 nan 8.150 nan 0.000 0.444 10 G N -1.645 107.215 108.800 0.101 0.000 2.389 10 G HA2 0.506 4.479 3.960 0.023 0.000 0.317 10 G HA3 0.506 4.479 3.960 0.023 0.000 0.317 10 G C 0.048 174.978 174.900 0.050 0.000 1.137 10 G CA -0.577 44.568 45.100 0.075 0.000 0.870 10 G HN 0.250 nan 8.290 nan 0.000 0.496 11 L N 2.178 123.410 121.223 0.015 0.000 2.910 11 L HA 0.257 4.610 4.340 0.023 0.000 0.252 11 L C 1.722 178.605 176.870 0.022 0.000 1.195 11 L CA -0.354 54.496 54.840 0.017 0.000 1.003 11 L CB 0.107 42.155 42.059 -0.019 0.000 1.328 11 L HN 0.641 nan 8.230 nan 0.000 0.540 12 G N 0.087 108.907 108.800 0.033 0.000 2.479 12 G HA2 0.064 4.037 3.960 0.023 0.000 0.275 12 G HA3 0.064 4.037 3.960 0.023 0.000 0.275 12 G C 0.839 175.768 174.900 0.048 0.000 1.421 12 G CA -0.358 44.765 45.100 0.038 0.000 1.059 12 G HN 0.037 nan 8.290 nan 0.000 0.535 13 L N -0.681 120.569 121.223 0.046 0.000 2.012 13 L HA -0.083 4.270 4.340 0.023 0.000 0.210 13 L C 2.630 179.535 176.870 0.059 0.000 1.073 13 L CA 1.745 56.607 54.840 0.036 0.000 0.748 13 L CB -0.566 41.511 42.059 0.030 0.000 0.891 13 L HN 0.453 nan 8.230 nan 0.000 0.431 14 I N -0.211 120.422 120.570 0.104 0.000 2.193 14 I HA -0.100 4.084 4.170 0.023 0.000 0.240 14 I C 2.567 178.826 176.117 0.237 0.000 1.084 14 I CA 1.563 63.002 61.300 0.231 0.000 1.365 14 I CB -1.508 36.613 38.000 0.202 0.000 1.064 14 I HN 0.280 nan 8.210 nan 0.000 0.410 15 G N -0.069 108.817 108.800 0.143 0.000 2.432 15 G HA2 -0.132 3.842 3.960 0.023 0.000 0.219 15 G HA3 -0.132 3.842 3.960 0.023 0.000 0.219 15 G C 1.775 176.748 174.900 0.122 0.000 1.135 15 G CA 0.811 45.984 45.100 0.123 0.000 0.767 15 G HN 0.517 nan 8.290 nan 0.000 0.550 16 G N 0.836 109.697 108.800 0.102 0.000 2.434 16 G HA2 -0.140 3.834 3.960 0.023 0.000 0.214 16 G HA3 -0.140 3.834 3.960 0.023 0.000 0.214 16 G C 2.099 177.062 174.900 0.106 0.000 1.202 16 G CA 1.354 46.504 45.100 0.082 0.000 0.788 16 G HN 0.392 nan 8.290 nan 0.000 0.539 17 S N 0.619 116.391 115.700 0.119 0.000 2.400 17 S HA -0.008 4.475 4.470 0.023 0.000 0.232 17 S C 2.253 177.032 174.600 0.299 0.000 1.025 17 S CA 0.673 58.957 58.200 0.141 0.000 0.993 17 S CB -0.212 62.984 63.200 -0.007 0.000 0.808 17 S HN 0.274 nan 8.310 nan 0.000 0.478 18 L N 0.820 122.254 121.223 0.351 0.000 2.141 18 L HA -0.092 4.262 4.340 0.023 0.000 0.209 18 L C 2.757 179.721 176.870 0.156 0.000 1.094 18 L CA 0.974 55.974 54.840 0.268 0.000 0.763 18 L CB -0.685 41.479 42.059 0.174 0.000 0.908 18 L HN 0.343 nan 8.230 nan 0.000 0.437 19 A N 0.445 123.346 122.820 0.135 0.000 1.858 19 A HA -0.174 4.160 4.320 0.023 0.000 0.216 19 A C 2.212 179.848 177.584 0.087 0.000 1.190 19 A CA 1.398 53.496 52.037 0.102 0.000 0.617 19 A CB -0.702 18.354 19.000 0.094 0.000 0.827 19 A HN 0.313 nan 8.150 nan 0.000 0.443 20 L N -0.662 120.614 121.223 0.088 0.000 1.994 20 L HA -0.135 4.219 4.340 0.023 0.000 0.208 20 L C 2.899 179.813 176.870 0.074 0.000 1.071 20 L CA 1.278 56.160 54.840 0.070 0.000 0.745 20 L CB -1.081 41.014 42.059 0.060 0.000 0.892 20 L HN 0.490 nan 8.230 nan 0.000 0.431 21 G N 0.110 108.973 108.800 0.105 0.000 2.475 21 G HA2 -0.246 3.727 3.960 0.023 0.000 0.220 21 G HA3 -0.246 3.727 3.960 0.023 0.000 0.220 21 G C 1.587 176.529 174.900 0.070 0.000 1.125 21 G CA 0.883 46.047 45.100 0.106 0.000 0.755 21 G HN 0.307 nan 8.290 nan 0.000 0.565 22 I N -0.225 120.374 120.570 0.047 0.000 2.333 22 I HA -0.033 4.151 4.170 0.023 0.000 0.246 22 I C 2.650 178.757 176.117 -0.018 0.000 1.106 22 I CA 1.077 62.362 61.300 -0.025 0.000 1.411 22 I CB -0.129 37.846 38.000 -0.042 0.000 1.082 22 I HN 0.125 nan 8.210 nan 0.000 0.420 23 K N 1.050 121.462 120.400 0.020 0.000 2.211 23 K HA -0.172 4.162 4.320 0.023 0.000 0.203 23 K C 2.257 178.874 176.600 0.027 0.000 1.050 23 K CA 0.787 57.092 56.287 0.029 0.000 0.945 23 K CB -0.013 32.516 32.500 0.048 0.000 0.732 23 K HN 0.081 nan 8.250 nan 0.000 0.451 24 R N 0.475 120.996 120.500 0.035 0.000 2.103 24 R HA -0.166 4.188 4.340 0.023 0.000 0.242 24 R C 0.374 176.667 176.300 -0.011 0.000 1.142 24 R CA 2.153 58.265 56.100 0.020 0.000 0.960 24 R CB 0.062 30.381 30.300 0.031 0.000 0.858 24 R HN 0.191 nan 8.270 nan 0.000 0.439 25 D N -1.665 118.734 120.400 -0.002 0.000 2.433 25 D HA 0.091 4.745 4.640 0.023 0.000 0.211 25 D C -0.536 175.454 176.300 -0.518 0.000 1.114 25 D CA 0.308 54.195 54.000 -0.188 0.000 0.837 25 D CB 0.701 41.385 40.800 -0.193 0.000 0.984 25 D HN 0.321 nan 8.370 nan 0.000 0.505 26 H N -1.191 117.728 119.070 -0.251 0.000 2.514 26 H HA 0.255 4.825 4.556 0.023 0.000 0.226 26 H C -2.065 173.165 175.328 -0.163 0.000 1.421 26 H CA -1.290 54.528 56.048 -0.384 0.000 1.394 26 H CB 1.081 30.117 29.762 -1.208 0.000 1.701 26 H HN -0.123 nan 8.280 nan 0.000 0.515 27 P HA -0.123 nan 4.420 nan 0.000 0.230 27 P C 1.053 178.410 177.300 0.095 0.000 1.158 27 P CA 1.060 64.187 63.100 0.045 0.000 0.769 27 P CB 0.412 32.121 31.700 0.014 0.000 0.807 28 D N -2.904 117.588 120.400 0.153 0.000 2.354 28 D HA -0.082 4.572 4.640 0.023 0.000 0.209 28 D C 0.264 176.729 176.300 0.276 0.000 1.015 28 D CA 0.056 54.167 54.000 0.184 0.000 0.867 28 D CB -0.477 40.425 40.800 0.170 0.000 0.933 28 D HN 0.098 nan 8.370 nan 0.000 0.520 29 Y N 2.010 122.345 120.300 0.058 0.000 2.397 29 Y HA 0.196 4.760 4.550 0.023 0.000 0.335 29 Y C 0.836 176.740 175.900 0.007 0.000 1.213 29 Y CA -1.356 56.765 58.100 0.035 0.000 1.391 29 Y CB 0.567 39.052 38.460 0.042 0.000 1.293 29 Y HN -0.016 nan 8.280 nan 0.000 0.557 30 E N 3.556 123.798 120.200 0.070 0.000 2.115 30 E HA 0.354 4.718 4.350 0.023 0.000 0.282 30 E C -1.418 175.192 176.600 0.018 0.000 0.987 30 E CA -0.571 55.834 56.400 0.008 0.000 0.797 30 E CB 0.350 30.006 29.700 -0.072 0.000 1.086 30 E HN 0.364 nan 8.360 nan 0.000 0.397 31 I N 6.418 127.010 120.570 0.038 0.000 2.291 31 I HA 0.204 4.388 4.170 0.023 0.000 0.290 31 I C -0.156 175.979 176.117 0.029 0.000 1.050 31 I CA -0.548 60.789 61.300 0.061 0.000 1.245 31 I CB 0.183 38.235 38.000 0.087 0.000 1.405 31 I HN 0.656 nan 8.210 nan 0.000 0.478 32 L N 5.652 126.894 121.223 0.031 0.000 2.289 32 L HA 0.668 5.022 4.340 0.023 0.000 0.285 32 L C 0.694 177.776 176.870 0.353 0.000 1.049 32 L CA -0.358 54.486 54.840 0.007 0.000 0.804 32 L CB 1.724 43.600 42.059 -0.305 0.000 1.195 32 L HN 0.648 nan 8.230 nan 0.000 0.428 33 G N 1.662 110.713 108.800 0.419 0.000 2.498 33 G HA2 0.542 4.516 3.960 0.023 0.000 0.312 33 G HA3 0.542 4.516 3.960 0.023 0.000 0.312 33 G C -2.223 173.017 174.900 0.567 0.000 1.230 33 G CA -0.289 45.080 45.100 0.448 0.000 0.968 33 G HN 0.436 nan 8.290 nan 0.000 0.481 34 Y N 1.177 121.666 120.300 0.315 0.000 2.524 34 Y HA 0.723 5.286 4.550 0.021 0.000 0.347 34 Y C -1.006 174.972 175.900 0.131 0.000 1.005 34 Y CA -1.484 56.752 58.100 0.228 0.000 1.025 34 Y CB 2.449 41.065 38.460 0.260 0.000 1.275 34 Y HN 0.595 nan 8.280 nan 0.000 0.460 35 N N 4.144 122.120 118.700 -1.206 0.000 3.270 35 N HA 0.076 4.830 4.740 0.023 0.000 0.227 35 N C -0.739 174.344 175.510 -0.712 0.000 1.071 35 N CA -0.448 52.074 53.050 -0.879 0.000 1.073 35 N CB 1.250 39.549 38.487 -0.314 0.000 1.633 35 N HN 0.998 nan 8.380 nan 0.000 0.664 36 R N 1.518 121.706 120.500 -0.520 0.000 2.343 36 R HA 0.098 4.452 4.340 0.023 0.000 0.202 36 R C -0.206 176.068 176.300 -0.043 0.000 1.023 36 R CA 0.432 56.461 56.100 -0.118 0.000 1.084 36 R CB -0.070 30.285 30.300 0.093 0.000 0.956 36 R HN 0.204 nan 8.270 nan 0.000 0.478 37 S N 0.399 116.058 115.700 -0.069 0.000 2.601 37 S HA 0.168 4.652 4.470 0.023 0.000 0.312 37 S C -0.185 174.429 174.600 0.023 0.000 1.107 37 S CA -0.908 57.295 58.200 0.006 0.000 1.129 37 S CB 1.091 64.309 63.200 0.030 0.000 0.982 37 S HN 0.320 nan 8.310 nan 0.000 0.469 38 D N 2.803 123.230 120.400 0.046 0.000 2.200 38 D HA -0.212 4.442 4.640 0.023 0.000 0.192 38 D C 1.177 177.528 176.300 0.085 0.000 1.008 38 D CA 1.988 56.023 54.000 0.058 0.000 0.872 38 D CB -0.240 40.602 40.800 0.071 0.000 0.923 38 D HN 0.770 nan 8.370 nan 0.000 0.447 39 Y N 1.542 121.840 120.300 -0.003 0.000 2.070 39 Y HA -0.247 4.316 4.550 0.021 0.000 0.279 39 Y C 2.533 178.434 175.900 0.002 0.000 1.134 39 Y CA 2.151 60.252 58.100 0.002 0.000 1.113 39 Y CB -0.829 37.633 38.460 0.003 0.000 0.981 39 Y HN 0.069 nan 8.280 nan 0.000 0.487 40 S N 0.297 115.888 115.700 -0.182 0.000 2.419 40 S HA -0.231 4.253 4.470 0.023 0.000 0.235 40 S C 2.164 176.648 174.600 -0.192 0.000 1.019 40 S CA 1.264 59.304 58.200 -0.265 0.000 0.982 40 S CB -0.641 62.518 63.200 -0.069 0.000 0.789 40 S HN 0.524 nan 8.310 nan 0.000 0.490 41 R N 1.563 121.992 120.500 -0.117 0.000 2.081 41 R HA -0.026 4.328 4.340 0.023 0.000 0.235 41 R C 1.557 177.811 176.300 -0.076 0.000 1.131 41 R CA 1.753 57.811 56.100 -0.070 0.000 0.960 41 R CB -0.430 29.847 30.300 -0.039 0.000 0.856 41 R HN 0.463 nan 8.270 nan 0.000 0.436 42 N N -0.110 118.523 118.700 -0.112 0.000 2.512 42 N HA -0.070 4.683 4.740 0.023 0.000 0.183 42 N C 1.071 176.493 175.510 -0.147 0.000 1.073 42 N CA 0.610 53.600 53.050 -0.099 0.000 0.911 42 N CB 0.137 38.582 38.487 -0.069 0.000 0.964 42 N HN 0.183 nan 8.380 nan 0.000 0.447 43 I N -0.171 120.256 120.570 -0.238 0.000 3.030 43 I HA 0.126 4.310 4.170 0.023 0.000 0.270 43 I C 1.774 177.827 176.117 -0.107 0.000 1.211 43 I CA 0.298 61.472 61.300 -0.211 0.000 1.479 43 I CB -0.987 36.822 38.000 -0.318 0.000 1.105 43 I HN 0.028 nan 8.210 nan 0.000 0.447 44 A N -0.029 122.741 122.820 -0.084 0.000 2.123 44 A HA 0.005 4.339 4.320 0.023 0.000 0.214 44 A C 2.094 179.673 177.584 -0.007 0.000 1.152 44 A CA 0.840 52.858 52.037 -0.030 0.000 0.728 44 A CB -0.117 18.876 19.000 -0.012 0.000 0.814 44 A HN 0.257 nan 8.150 nan 0.000 0.464 45 L N -0.560 120.655 121.223 -0.014 0.000 2.187 45 L HA 0.065 4.419 4.340 0.023 0.000 0.197 45 L C 2.229 179.099 176.870 -0.001 0.000 1.090 45 L CA 1.794 56.636 54.840 0.004 0.000 0.781 45 L CB -0.948 41.117 42.059 0.012 0.000 0.956 45 L HN 0.378 nan 8.230 nan 0.000 0.463 46 E N -0.354 119.839 120.200 -0.012 0.000 2.130 46 E HA -0.286 4.078 4.350 0.023 0.000 0.196 46 E C 2.155 178.752 176.600 -0.005 0.000 0.998 46 E CA 1.324 57.720 56.400 -0.007 0.000 0.806 46 E CB -0.206 29.486 29.700 -0.013 0.000 0.738 46 E HN 0.219 nan 8.360 nan 0.000 0.459 47 R N -0.779 119.714 120.500 -0.012 0.000 2.307 47 R HA -0.025 4.329 4.340 0.023 0.000 0.199 47 R C 1.298 177.600 176.300 0.005 0.000 1.000 47 R CA 0.727 56.824 56.100 -0.006 0.000 1.023 47 R CB 0.049 30.340 30.300 -0.013 0.000 0.908 47 R HN 0.342 nan 8.270 nan 0.000 0.473 48 G N 0.382 109.187 108.800 0.008 0.000 2.234 48 G HA2 -0.331 3.643 3.960 0.023 0.000 0.260 48 G HA3 -0.331 3.643 3.960 0.023 0.000 0.260 48 G C 0.938 175.853 174.900 0.024 0.000 0.987 48 G CA 0.434 45.544 45.100 0.016 0.000 0.625 48 G HN 0.281 nan 8.290 nan 0.000 0.532 49 I N 0.595 121.179 120.570 0.024 0.000 2.103 49 I HA -0.252 3.932 4.170 0.023 0.000 0.241 49 I C 2.096 178.243 176.117 0.049 0.000 1.036 49 I CA 2.725 64.047 61.300 0.036 0.000 1.300 49 I CB -1.467 36.552 38.000 0.031 0.000 1.010 49 I HN 0.565 nan 8.210 nan 0.000 0.406 50 V N -2.379 117.565 119.914 0.050 0.000 3.302 50 V HA 0.418 4.552 4.120 0.023 0.000 0.304 50 V C 0.344 176.464 176.094 0.044 0.000 1.209 50 V CA -0.540 61.797 62.300 0.062 0.000 1.032 50 V CB 1.795 33.670 31.823 0.088 0.000 1.219 50 V HN 0.084 nan 8.190 nan 0.000 0.469 51 D N -0.737 119.683 120.400 0.032 0.000 2.473 51 D HA 0.269 4.923 4.640 0.023 0.000 0.230 51 D C 0.432 176.734 176.300 0.003 0.000 1.097 51 D CA 0.350 54.355 54.000 0.009 0.000 0.861 51 D CB 1.116 41.910 40.800 -0.011 0.000 1.114 51 D HN 0.526 nan 8.370 nan 0.000 0.500 52 R N 0.443 120.951 120.500 0.014 0.000 2.572 52 R HA 0.581 4.934 4.340 0.023 0.000 0.273 52 R C -1.767 174.685 176.300 0.254 0.000 1.168 52 R CA -0.277 55.861 56.100 0.062 0.000 1.021 52 R CB 1.920 32.160 30.300 -0.099 0.000 1.249 52 R HN 0.011 nan 8.270 nan 0.000 0.423 53 A N 1.712 124.726 122.820 0.323 0.000 2.346 53 A HA 0.836 5.170 4.320 0.023 0.000 0.313 53 A C -0.694 177.052 177.584 0.271 0.000 1.140 53 A CA -0.506 51.755 52.037 0.372 0.000 0.826 53 A CB 2.122 21.227 19.000 0.175 0.000 1.332 53 A HN 0.591 nan 8.150 nan 0.000 0.457 54 T N -1.791 112.826 114.554 0.105 0.000 2.787 54 T HA 0.575 4.939 4.350 0.023 0.000 0.297 54 T C 0.331 175.078 174.700 0.079 0.000 1.221 54 T CA 0.359 62.400 62.100 -0.099 0.000 1.006 54 T CB 1.426 69.937 68.868 -0.596 0.000 1.328 54 T HN 1.391 nan 8.240 nan 0.000 0.509 55 G N 0.601 109.459 108.800 0.097 0.000 3.519 55 G HA2 0.317 4.291 3.960 0.023 0.000 0.269 55 G HA3 0.317 4.291 3.960 0.023 0.000 0.269 55 G C -0.495 174.643 174.900 0.396 0.000 1.028 55 G CA -0.167 45.060 45.100 0.211 0.000 0.809 55 G HN 0.633 nan 8.290 nan 0.000 0.521 56 D N -0.408 120.135 120.400 0.238 0.000 2.440 56 D HA 0.291 4.945 4.640 0.023 0.000 0.252 56 D C 0.793 177.024 176.300 -0.116 0.000 1.180 56 D CA -0.980 53.060 54.000 0.066 0.000 0.894 56 D CB 0.794 41.578 40.800 -0.027 0.000 1.111 56 D HN -0.103 nan 8.370 nan 0.000 0.544 57 F N 4.636 124.241 119.950 -0.576 0.000 2.087 57 F HA -0.252 4.291 4.527 0.027 0.000 0.299 57 F C 2.147 177.801 175.800 -0.243 0.000 1.100 57 F CA 1.961 59.522 58.000 -0.731 0.000 1.226 57 F CB 0.103 38.552 39.000 -0.919 0.000 0.983 57 F HN 0.424 nan 8.300 nan 0.000 0.479 58 K N 0.213 120.502 120.400 -0.184 0.000 2.515 58 K HA -0.173 4.161 4.320 0.023 0.000 0.196 58 K C 1.783 178.252 176.600 -0.218 0.000 1.038 58 K CA 1.401 57.572 56.287 -0.194 0.000 0.967 58 K CB -0.533 31.948 32.500 -0.032 0.000 0.780 58 K HN 0.525 nan 8.250 nan 0.000 0.483 59 E N 0.495 120.535 120.200 -0.267 0.000 2.008 59 E HA -0.105 4.259 4.350 0.023 0.000 0.191 59 E C 1.093 177.572 176.600 -0.202 0.000 0.986 59 E CA 0.978 57.215 56.400 -0.271 0.000 0.807 59 E CB 0.008 29.441 29.700 -0.445 0.000 0.766 59 E HN 0.339 nan 8.360 nan 0.000 0.450 60 F N 0.523 120.197 119.950 -0.460 0.000 2.710 60 F HA 0.205 4.746 4.527 0.023 0.000 0.298 60 F C 2.022 177.327 175.800 -0.824 0.000 1.137 60 F CA 0.354 57.921 58.000 -0.722 0.000 1.444 60 F CB -0.993 37.358 39.000 -1.082 0.000 1.111 60 F HN 0.086 nan 8.300 nan 0.000 0.580 61 A N 1.238 123.788 122.820 -0.450 0.000 1.892 61 A HA -0.176 4.158 4.320 0.023 0.000 0.218 61 A C 0.013 177.522 177.584 -0.126 0.000 1.188 61 A CA 1.756 53.662 52.037 -0.219 0.000 0.631 61 A CB -1.962 16.858 19.000 -0.299 0.000 0.822 61 A HN 0.216 nan 8.150 nan 0.000 0.447 62 P HA -0.093 nan 4.420 nan 0.000 0.220 62 P C 1.048 178.304 177.300 -0.074 0.000 1.148 62 P CA 0.884 63.939 63.100 -0.074 0.000 0.803 62 P CB -0.087 31.575 31.700 -0.063 0.000 0.782 63 L N -4.067 117.092 121.223 -0.107 0.000 2.728 63 L HA 0.573 4.927 4.340 0.023 0.000 0.235 63 L C 0.296 177.094 176.870 -0.121 0.000 1.197 63 L CA -0.363 54.409 54.840 -0.112 0.000 0.992 63 L CB -1.310 40.669 42.059 -0.132 0.000 1.263 63 L HN -0.235 nan 8.230 nan 0.000 0.484 64 A N -0.026 122.744 122.820 -0.084 0.000 2.312 64 A HA 0.515 4.849 4.320 0.023 0.000 0.326 64 A C 0.373 177.946 177.584 -0.017 0.000 1.172 64 A CA -0.450 51.566 52.037 -0.034 0.000 0.821 64 A CB 0.852 19.900 19.000 0.079 0.000 1.166 64 A HN 0.255 nan 8.150 nan 0.000 0.493 65 D N 0.250 120.631 120.400 -0.032 0.000 2.354 65 D HA 0.132 4.786 4.640 0.023 0.000 0.209 65 D C -0.023 176.274 176.300 -0.006 0.000 1.015 65 D CA 1.129 55.107 54.000 -0.037 0.000 0.867 65 D CB 1.015 41.765 40.800 -0.083 0.000 0.933 65 D HN 0.365 nan 8.370 nan 0.000 0.520 66 V N 0.732 120.661 119.914 0.025 0.000 2.789 66 V HA 0.349 4.483 4.120 0.023 0.000 0.300 66 V C -1.915 174.236 176.094 0.094 0.000 1.184 66 V CA -0.767 61.564 62.300 0.051 0.000 0.930 66 V CB 2.004 33.849 31.823 0.037 0.000 1.041 66 V HN -0.144 nan 8.190 nan 0.000 0.430 67 I N 7.407 128.037 120.570 0.101 0.000 2.389 67 I HA 0.520 4.704 4.170 0.023 0.000 0.288 67 I C -0.490 175.672 176.117 0.075 0.000 0.999 67 I CA -0.538 60.818 61.300 0.094 0.000 1.129 67 I CB 1.824 39.888 38.000 0.107 0.000 1.288 67 I HN 0.487 nan 8.210 nan 0.000 0.444 68 I N 7.234 127.826 120.570 0.036 0.000 2.355 68 I HA 0.315 4.499 4.170 0.023 0.000 0.288 68 I C -0.363 175.772 176.117 0.029 0.000 0.999 68 I CA -0.578 60.756 61.300 0.056 0.000 1.163 68 I CB 1.381 39.420 38.000 0.065 0.000 1.316 68 I HN 0.339 nan 8.210 nan 0.000 0.454 69 L N 6.615 127.882 121.223 0.073 0.000 2.282 69 L HA 0.416 4.770 4.340 0.023 0.000 0.287 69 L C 0.755 177.669 176.870 0.073 0.000 1.075 69 L CA -0.177 54.709 54.840 0.077 0.000 0.839 69 L CB 0.919 43.054 42.059 0.126 0.000 1.219 69 L HN 0.706 nan 8.230 nan 0.000 0.434 70 A N 4.575 127.436 122.820 0.069 0.000 3.106 70 A HA 0.537 4.871 4.320 0.023 0.000 0.306 70 A C 0.052 177.677 177.584 0.069 0.000 1.192 70 A CA -0.387 51.688 52.037 0.063 0.000 0.994 70 A CB -0.043 19.000 19.000 0.072 0.000 1.107 70 A HN 0.446 nan 8.150 nan 0.000 0.585 71 V N -4.082 115.881 119.914 0.081 0.000 3.103 71 V HA 0.701 4.834 4.120 0.023 0.000 0.318 71 V C -2.940 173.164 176.094 0.018 0.000 1.114 71 V CA -2.907 59.443 62.300 0.083 0.000 1.020 71 V CB 0.865 32.801 31.823 0.188 0.000 1.085 71 V HN 0.187 nan 8.190 nan 0.000 0.446 72 P HA 0.211 nan 4.420 nan 0.000 0.267 72 P C 1.135 178.390 177.300 -0.076 0.000 1.195 72 P CA 0.238 63.300 63.100 -0.063 0.000 0.773 72 P CB 0.376 32.039 31.700 -0.063 0.000 0.837 73 I N 1.522 122.029 120.570 -0.104 0.000 2.113 73 I HA -0.378 3.805 4.170 0.023 0.000 0.242 73 I C 2.278 178.343 176.117 -0.087 0.000 1.064 73 I CA 2.131 63.371 61.300 -0.099 0.000 1.320 73 I CB -0.676 37.250 38.000 -0.123 0.000 1.028 73 I HN 0.520 nan 8.210 nan 0.000 0.406 74 K N 0.510 120.853 120.400 -0.094 0.000 2.097 74 K HA -0.240 4.093 4.320 0.023 0.000 0.205 74 K C 2.148 178.660 176.600 -0.148 0.000 1.050 74 K CA 1.339 57.566 56.287 -0.100 0.000 0.938 74 K CB -0.381 32.065 32.500 -0.090 0.000 0.718 74 K HN 0.120 nan 8.250 nan 0.000 0.442 75 Q N 1.832 121.531 119.800 -0.168 0.000 2.170 75 Q HA -0.021 4.333 4.340 0.023 0.000 0.203 75 Q C 0.241 176.058 176.000 -0.305 0.000 0.976 75 Q CA 1.359 56.987 55.803 -0.290 0.000 0.858 75 Q CB -0.519 28.098 28.738 -0.201 0.000 0.907 75 Q HN 0.404 nan 8.270 nan 0.000 0.433 79 Y N 1.438 121.557 120.300 -0.301 0.000 2.263 79 Y HA 0.072 4.638 4.550 0.026 0.000 0.292 79 Y C 2.222 178.010 175.900 -0.185 0.000 1.130 79 Y CA 1.378 59.228 58.100 -0.417 0.000 1.179 79 Y CB -0.476 37.596 38.460 -0.647 0.000 0.998 79 Y HN 0.309 nan 8.280 nan 0.000 0.532 80 L N -0.064 121.174 121.223 0.025 0.000 2.083 80 L HA -0.261 4.092 4.340 0.023 0.000 0.209 80 L C 2.535 179.360 176.870 -0.075 0.000 1.083 80 L CA 1.697 56.551 54.840 0.024 0.000 0.752 80 L CB -0.454 41.617 42.059 0.020 0.000 0.899 80 L HN 0.150 nan 8.230 nan 0.000 0.433 81 K N 0.447 120.634 120.400 -0.355 0.000 2.057 81 K HA -0.240 4.094 4.320 0.023 0.000 0.206 81 K C 2.061 178.439 176.600 -0.369 0.000 1.050 81 K CA 1.570 57.330 56.287 -0.879 0.000 0.935 81 K CB 0.017 31.762 32.500 -1.259 0.000 0.715 81 K HN 0.262 nan 8.250 nan 0.000 0.439 82 E N 0.618 120.715 120.200 -0.171 0.000 2.106 82 E HA -0.160 4.204 4.350 0.023 0.000 0.192 82 E C 1.932 178.585 176.600 0.088 0.000 0.984 82 E CA 0.747 57.142 56.400 -0.009 0.000 0.806 82 E CB 0.002 29.762 29.700 0.100 0.000 0.750 82 E HN 0.338 nan 8.360 nan 0.000 0.458 83 L N 0.315 121.624 121.223 0.143 0.000 2.362 83 L HA -0.068 4.286 4.340 0.023 0.000 0.219 83 L C 2.456 179.368 176.870 0.070 0.000 1.134 83 L CA 0.592 55.523 54.840 0.151 0.000 0.807 83 L CB -0.269 41.905 42.059 0.191 0.000 0.927 83 L HN 0.214 nan 8.230 nan 0.000 0.447 84 A N -0.466 122.370 122.820 0.027 0.000 2.015 84 A HA -0.177 4.157 4.320 0.023 0.000 0.219 84 A C 1.727 179.325 177.584 0.022 0.000 1.163 84 A CA 1.638 53.692 52.037 0.029 0.000 0.646 84 A CB -0.192 18.823 19.000 0.024 0.000 0.806 84 A HN 0.351 nan 8.150 nan 0.000 0.448 85 D N -0.951 119.456 120.400 0.011 0.000 2.389 85 D HA 0.213 4.867 4.640 0.023 0.000 0.206 85 D C 0.533 176.842 176.300 0.014 0.000 1.055 85 D CA -0.017 53.989 54.000 0.010 0.000 0.856 85 D CB 0.158 40.958 40.800 -0.001 0.000 0.957 85 D HN 0.346 nan 8.370 nan 0.000 0.509 86 L N 0.970 122.207 121.223 0.023 0.000 2.466 86 L HA 0.137 4.491 4.340 0.023 0.000 0.257 86 L C 0.759 177.632 176.870 0.005 0.000 1.189 86 L CA -0.118 54.728 54.840 0.011 0.000 0.813 86 L CB 0.742 42.806 42.059 0.008 0.000 1.118 86 L HN -0.159 nan 8.230 nan 0.000 0.471 87 D N 2.568 122.963 120.400 -0.007 0.000 2.428 87 D HA 0.334 4.987 4.640 0.023 0.000 0.221 87 D C -0.772 175.520 176.300 -0.013 0.000 1.123 87 D CA -0.301 53.694 54.000 -0.007 0.000 0.869 87 D CB 0.576 41.370 40.800 -0.011 0.000 1.032 87 D HN 0.251 nan 8.370 nan 0.000 0.506 88 L N 2.581 123.802 121.223 -0.003 0.000 2.360 88 L HA 0.353 4.707 4.340 0.023 0.000 0.271 88 L C 1.094 177.961 176.870 -0.005 0.000 1.057 88 L CA -1.097 53.741 54.840 -0.004 0.000 0.803 88 L CB 1.190 43.259 42.059 0.017 0.000 1.207 88 L HN 0.033 nan 8.230 nan 0.000 0.445 89 K N 1.667 122.060 120.400 -0.012 0.000 2.511 89 K HA -0.079 4.255 4.320 0.023 0.000 0.280 89 K C -0.401 176.196 176.600 -0.005 0.000 1.008 89 K CA 0.374 56.652 56.287 -0.015 0.000 1.050 89 K CB 0.197 32.683 32.500 -0.023 0.000 0.889 89 K HN 0.620 nan 8.250 nan 0.000 0.484 90 D N 2.335 122.731 120.400 -0.007 0.000 2.583 90 D HA -0.145 4.509 4.640 0.023 0.000 0.232 90 D C 0.732 177.032 176.300 0.000 0.000 1.128 90 D CA 0.840 54.839 54.000 -0.002 0.000 0.859 90 D CB 0.178 40.975 40.800 -0.005 0.000 1.169 90 D HN 0.680 nan 8.370 nan 0.000 0.481 91 N N 1.496 120.201 118.700 0.008 0.000 2.828 91 N HA -0.256 4.498 4.740 0.023 0.000 0.248 91 N C -0.137 175.381 175.510 0.014 0.000 1.044 91 N CA 0.182 53.238 53.050 0.010 0.000 0.851 91 N CB -0.589 37.897 38.487 -0.001 0.000 1.136 91 N HN 0.334 nan 8.380 nan 0.000 0.572 92 V N 1.504 121.430 119.914 0.020 0.000 3.083 92 V HA 0.019 4.153 4.120 0.023 0.000 0.303 92 V C 0.682 176.803 176.094 0.044 0.000 1.151 92 V CA 0.644 62.960 62.300 0.027 0.000 1.275 92 V CB 0.539 32.384 31.823 0.038 0.000 0.950 92 V HN 0.140 nan 8.190 nan 0.000 0.506 93 I N 6.855 127.449 120.570 0.040 0.000 2.336 93 I HA 0.451 4.635 4.170 0.023 0.000 0.292 93 I C -0.226 175.941 176.117 0.082 0.000 0.991 93 I CA -0.219 61.108 61.300 0.045 0.000 1.227 93 I CB 1.311 39.317 38.000 0.010 0.000 1.366 93 I HN 0.459 nan 8.210 nan 0.000 0.466 94 I N 5.746 126.393 120.570 0.128 0.000 2.545 94 I HA 0.523 4.707 4.170 0.023 0.000 0.292 94 I C -0.259 175.965 176.117 0.179 0.000 1.040 94 I CA -0.275 61.150 61.300 0.208 0.000 1.068 94 I CB 2.371 40.569 38.000 0.331 0.000 1.251 94 I HN 0.574 nan 8.210 nan 0.000 0.424 95 T N 0.150 114.802 114.554 0.163 0.000 2.787 95 T HA 0.538 4.902 4.350 0.023 0.000 0.297 95 T C -1.082 173.730 174.700 0.187 0.000 1.221 95 T CA -0.904 61.247 62.100 0.084 0.000 1.006 95 T CB 2.369 71.255 68.868 0.030 0.000 1.328 95 T HN 0.636 nan 8.240 nan 0.000 0.509 96 D N -0.545 119.943 120.400 0.148 0.000 2.720 96 D HA 0.671 5.325 4.640 0.023 0.000 0.232 96 D C 0.115 176.424 176.300 0.016 0.000 1.173 96 D CA -0.664 53.402 54.000 0.111 0.000 1.082 96 D CB 1.174 42.057 40.800 0.139 0.000 1.235 96 D HN 0.921 nan 8.370 nan 0.000 0.636 97 A N -0.793 122.010 122.820 -0.027 0.000 2.554 97 A HA 0.479 4.812 4.320 0.023 0.000 0.266 97 A C 0.712 178.215 177.584 -0.135 0.000 0.938 97 A CA 0.226 52.211 52.037 -0.086 0.000 1.045 97 A CB -0.218 18.758 19.000 -0.040 0.000 1.198 97 A HN 0.633 nan 8.150 nan 0.000 0.528 98 G N -0.108 108.604 108.800 -0.147 0.000 2.484 98 G HA2 0.354 4.328 3.960 0.023 0.000 0.235 98 G HA3 0.354 4.328 3.960 0.023 0.000 0.235 98 G C 0.749 175.389 174.900 -0.434 0.000 1.282 98 G CA 0.569 45.531 45.100 -0.229 0.000 0.857 98 G HN 0.232 nan 8.290 nan 0.000 0.571 99 S N -0.364 115.031 115.700 -0.508 0.000 2.522 99 S HA 0.046 4.530 4.470 0.023 0.000 0.227 99 S C 1.434 175.850 174.600 -0.307 0.000 0.986 99 S CA 0.909 58.664 58.200 -0.742 0.000 0.929 99 S CB -0.093 62.769 63.200 -0.563 0.000 0.769 99 S HN 0.980 nan 8.310 nan 0.000 0.529 100 T N -1.269 113.163 114.554 -0.203 0.000 2.932 100 T HA 0.692 5.055 4.350 0.023 0.000 0.289 100 T C 0.187 174.824 174.700 -0.106 0.000 1.039 100 T CA -0.755 61.347 62.100 0.004 0.000 1.024 100 T CB 2.221 71.073 68.868 -0.027 0.000 1.090 100 T HN -0.198 nan 8.240 nan 0.000 0.496 101 K N -0.618 119.743 120.400 -0.066 0.000 2.485 101 K HA 0.379 4.713 4.320 0.023 0.000 0.200 101 K C 2.290 178.878 176.600 -0.020 0.000 1.352 101 K CA -0.337 55.868 56.287 -0.136 0.000 0.953 101 K CB 0.038 32.318 32.500 -0.365 0.000 1.387 101 K HN 0.334 nan 8.250 nan 0.000 0.512 102 R N 1.548 122.062 120.500 0.024 0.000 2.115 102 R HA -0.150 4.204 4.340 0.023 0.000 0.239 102 R C 1.636 177.944 176.300 0.013 0.000 1.133 102 R CA 2.025 58.143 56.100 0.031 0.000 0.935 102 R CB -0.252 30.074 30.300 0.045 0.000 0.853 102 R HN 0.349 nan 8.270 nan 0.000 0.433 103 E N -0.198 120.003 120.200 0.002 0.000 2.072 103 E HA -0.114 4.250 4.350 0.023 0.000 0.191 103 E C 2.168 178.752 176.600 -0.027 0.000 0.985 103 E CA 0.960 57.350 56.400 -0.017 0.000 0.801 103 E CB -0.129 29.559 29.700 -0.020 0.000 0.750 103 E HN 0.326 nan 8.360 nan 0.000 0.452 104 I N 0.680 121.242 120.570 -0.014 0.000 2.208 104 I HA -0.276 3.908 4.170 0.023 0.000 0.245 104 I C 2.299 178.408 176.117 -0.013 0.000 1.097 104 I CA 0.851 62.147 61.300 -0.007 0.000 1.363 104 I CB -0.157 37.859 38.000 0.027 0.000 1.051 104 I HN 0.012 nan 8.210 nan 0.000 0.413 105 V N 0.596 120.539 119.914 0.048 0.000 2.358 105 V HA -0.243 3.891 4.120 0.023 0.000 0.246 105 V C 2.276 178.354 176.094 -0.028 0.000 1.047 105 V CA 1.805 64.162 62.300 0.095 0.000 1.035 105 V CB -0.569 31.338 31.823 0.140 0.000 0.658 105 V HN 0.438 nan 8.190 nan 0.000 0.452 106 E N 0.263 120.434 120.200 -0.047 0.000 2.150 106 E HA -0.154 4.210 4.350 0.023 0.000 0.193 106 E C 2.307 178.799 176.600 -0.179 0.000 0.985 106 E CA 1.173 57.518 56.400 -0.092 0.000 0.814 106 E CB -0.295 29.359 29.700 -0.076 0.000 0.752 106 E HN 0.612 nan 8.360 nan 0.000 0.466 107 A N 1.720 124.435 122.820 -0.174 0.000 1.858 107 A HA -0.121 4.213 4.320 0.023 0.000 0.216 107 A C 2.443 179.870 177.584 -0.262 0.000 1.190 107 A CA 1.687 53.585 52.037 -0.232 0.000 0.617 107 A CB -0.783 18.180 19.000 -0.062 0.000 0.827 107 A HN 0.292 nan 8.150 nan 0.000 0.443 108 A N -0.043 122.590 122.820 -0.312 0.000 1.883 108 A HA -0.233 4.101 4.320 0.023 0.000 0.217 108 A C 1.937 179.353 177.584 -0.281 0.000 1.186 108 A CA 1.837 53.575 52.037 -0.498 0.000 0.624 108 A CB -0.663 17.515 19.000 -1.371 0.000 0.822 108 A HN 0.662 nan 8.150 nan 0.000 0.444 109 E N -0.964 119.114 120.200 -0.202 0.000 2.072 109 E HA -0.204 4.160 4.350 0.023 0.000 0.191 109 E C 2.307 178.819 176.600 -0.146 0.000 0.985 109 E CA 1.082 57.415 56.400 -0.112 0.000 0.801 109 E CB -0.227 29.436 29.700 -0.060 0.000 0.750 109 E HN 0.649 nan 8.360 nan 0.000 0.452 110 R N 0.428 120.771 120.500 -0.261 0.000 2.083 110 R HA -0.194 4.160 4.340 0.023 0.000 0.237 110 R C 1.945 178.060 176.300 -0.307 0.000 1.137 110 R CA 1.666 57.553 56.100 -0.355 0.000 0.951 110 R CB -0.199 29.741 30.300 -0.600 0.000 0.851 110 R HN 0.255 nan 8.270 nan 0.000 0.434 111 Y N 0.042 120.300 120.300 -0.071 0.000 2.201 111 Y HA -0.014 4.549 4.550 0.021 0.000 0.292 111 Y C 2.128 178.000 175.900 -0.046 0.000 1.119 111 Y CA 0.472 58.538 58.100 -0.057 0.000 1.127 111 Y CB -0.008 38.412 38.460 -0.067 0.000 1.019 111 Y HN -0.024 nan 8.280 nan 0.000 0.514 112 L N -0.113 121.167 121.223 0.094 0.000 2.552 112 L HA 0.002 4.356 4.340 0.023 0.000 0.227 112 L C 0.480 177.372 176.870 0.037 0.000 1.146 112 L CA 0.077 54.950 54.840 0.054 0.000 0.858 112 L CB -0.741 41.334 42.059 0.026 0.000 0.969 112 L HN 0.083 nan 8.230 nan 0.000 0.451 113 T N 0.120 114.684 114.554 0.017 0.000 2.940 113 T HA 0.284 4.647 4.350 0.023 0.000 0.309 113 T C 1.264 175.977 174.700 0.022 0.000 1.056 113 T CA 0.932 63.041 62.100 0.015 0.000 1.137 113 T CB 1.227 70.093 68.868 -0.003 0.000 0.976 113 T HN 0.556 nan 8.240 nan 0.000 0.547 114 G N 2.319 111.131 108.800 0.021 0.000 2.363 114 G HA2 -0.278 3.696 3.960 0.023 0.000 0.238 114 G HA3 -0.278 3.696 3.960 0.023 0.000 0.238 114 G C 0.332 175.245 174.900 0.023 0.000 1.062 114 G CA 0.683 45.794 45.100 0.019 0.000 0.629 114 G HN 0.834 nan 8.290 nan 0.000 0.514 115 K N 0.838 121.256 120.400 0.030 0.000 2.118 115 K HA 0.420 4.754 4.320 0.023 0.000 0.240 115 K C 0.191 176.810 176.600 0.032 0.000 1.035 115 K CA 0.039 56.345 56.287 0.032 0.000 0.899 115 K CB 0.241 32.765 32.500 0.040 0.000 1.085 115 K HN 0.177 nan 8.250 nan 0.000 0.498 116 N N 1.644 120.362 118.700 0.029 0.000 2.949 116 N HA 0.214 4.968 4.740 0.023 0.000 0.243 116 N C -1.688 173.843 175.510 0.035 0.000 1.113 116 N CA -0.558 52.508 53.050 0.027 0.000 0.980 116 N CB 0.373 38.871 38.487 0.017 0.000 1.256 116 N HN 0.408 nan 8.380 nan 0.000 0.508 117 V N -0.572 119.372 119.914 0.049 0.000 3.188 117 V HA 0.597 4.731 4.120 0.023 0.000 0.305 117 V C -1.135 175.008 176.094 0.081 0.000 1.232 117 V CA -1.118 61.221 62.300 0.065 0.000 1.043 117 V CB 1.885 33.760 31.823 0.088 0.000 1.068 117 V HN 0.317 nan 8.190 nan 0.000 0.439 118 Q N 1.985 121.835 119.800 0.083 0.000 2.322 118 Q HA 0.703 5.057 4.340 0.023 0.000 0.265 118 Q C -1.582 174.500 176.000 0.137 0.000 0.985 118 Q CA -0.267 55.582 55.803 0.077 0.000 0.849 118 Q CB 2.688 31.437 28.738 0.018 0.000 1.274 118 Q HN 0.759 nan 8.270 nan 0.000 0.449 119 F N 2.356 122.317 119.950 0.020 0.000 2.540 119 F HA 0.725 5.265 4.527 0.022 0.000 0.317 119 F C -1.540 174.279 175.800 0.031 0.000 1.104 119 F CA -0.990 57.030 58.000 0.034 0.000 0.913 119 F CB 1.644 40.668 39.000 0.041 0.000 1.170 119 F HN 0.375 nan 8.300 nan 0.000 0.450 120 V N 4.590 123.748 119.914 -1.260 0.000 3.012 120 V HA 0.797 4.931 4.120 0.023 0.000 0.307 120 V C -0.515 174.978 176.094 -1.002 0.000 1.166 120 V CA -0.232 61.589 62.300 -0.799 0.000 0.974 120 V CB 1.888 33.526 31.823 -0.309 0.000 1.040 120 V HN 1.087 nan 8.190 nan 0.000 0.428 121 G N 3.014 111.551 108.800 -0.440 0.000 2.444 121 G HA2 0.578 4.552 3.960 0.023 0.000 0.268 121 G HA3 0.578 4.552 3.960 0.023 0.000 0.268 121 G C -0.449 174.398 174.900 -0.088 0.000 1.203 121 G CA -0.114 44.874 45.100 -0.187 0.000 0.835 121 G HN 0.945 nan 8.290 nan 0.000 0.543 122 S N -0.453 115.180 115.700 -0.111 0.000 2.548 122 S HA 0.510 4.994 4.470 0.023 0.000 0.286 122 S C -1.017 173.425 174.600 -0.263 0.000 1.098 122 S CA -0.664 57.398 58.200 -0.230 0.000 0.930 122 S CB 1.715 64.798 63.200 -0.195 0.000 1.070 122 S HN 0.804 nan 8.310 nan 0.000 0.480 123 H N 2.222 120.962 119.070 -0.551 0.000 3.021 123 H HA 0.362 4.933 4.556 0.025 0.000 0.293 123 H C -3.070 171.953 175.328 -0.509 0.000 1.244 123 H CA -1.901 53.910 56.048 -0.395 0.000 1.596 123 H CB 0.996 30.634 29.762 -0.206 0.000 1.720 123 H HN 0.353 nan 8.280 nan 0.000 0.537 127 G N -0.074 108.724 108.800 -0.002 0.000 2.671 127 G HA2 0.902 4.875 3.960 0.023 0.000 0.275 127 G HA3 0.902 4.875 3.960 0.023 0.000 0.275 127 G C 0.503 175.400 174.900 -0.004 0.000 1.368 127 G CA 0.821 45.919 45.100 -0.005 0.000 1.044 127 G HN 2.803 nan 8.290 nan 0.000 0.543 136 A N 0.412 123.232 122.820 -0.000 0.000 2.485 136 A HA 0.577 4.911 4.320 0.023 0.000 0.285 136 A C -2.152 175.425 177.584 -0.012 0.000 1.045 136 A CA 0.213 52.251 52.037 0.001 0.000 0.792 136 A CB 1.024 20.033 19.000 0.014 0.000 1.307 136 A HN 0.294 nan 8.150 nan 0.000 0.406 137 D N 2.733 123.110 120.400 -0.039 0.000 2.505 137 D HA 0.224 4.878 4.640 0.023 0.000 0.250 137 D C 0.525 176.792 176.300 -0.055 0.000 1.164 137 D CA -0.179 53.789 54.000 -0.052 0.000 0.870 137 D CB 2.065 42.816 40.800 -0.080 0.000 1.160 137 D HN 0.319 nan 8.370 nan 0.000 0.549 138 V N 3.741 123.651 119.914 -0.007 0.000 3.330 138 V HA -0.092 4.042 4.120 0.023 0.000 0.273 138 V C 1.573 177.675 176.094 0.013 0.000 1.179 138 V CA 1.976 64.293 62.300 0.029 0.000 1.174 138 V CB -0.338 31.505 31.823 0.034 0.000 0.794 138 V HN 0.662 nan 8.190 nan 0.000 0.527 139 T N -1.024 113.508 114.554 -0.037 0.000 3.037 139 T HA 0.162 4.525 4.350 0.023 0.000 0.252 139 T C 1.726 176.362 174.700 -0.107 0.000 1.073 139 T CA 0.392 62.465 62.100 -0.045 0.000 1.091 139 T CB -0.033 68.810 68.868 -0.042 0.000 0.935 139 T HN 0.394 nan 8.240 nan 0.000 0.488 140 L N 0.459 121.537 121.223 -0.242 0.000 1.997 140 L HA -0.205 4.149 4.340 0.023 0.000 0.227 140 L C 1.623 178.253 176.870 -0.401 0.000 1.087 140 L CA 2.068 56.626 54.840 -0.469 0.000 0.797 140 L CB -0.487 40.974 42.059 -0.997 0.000 0.902 140 L HN 0.388 nan 8.230 nan 0.000 0.441 141 F N -0.568 119.390 119.950 0.014 0.000 2.773 141 F HA 0.110 4.650 4.527 0.021 0.000 0.304 141 F C 1.125 176.907 175.800 -0.030 0.000 1.129 141 F CA -0.383 57.620 58.000 0.005 0.000 1.378 141 F CB -0.599 38.428 39.000 0.046 0.000 1.095 141 F HN 0.076 nan 8.300 nan 0.000 0.565 142 E N 2.729 122.979 120.200 0.083 0.000 2.452 142 E HA -0.131 4.233 4.350 0.023 0.000 0.261 142 E C 0.876 177.464 176.600 -0.021 0.000 0.987 142 E CA 0.258 56.671 56.400 0.021 0.000 0.926 142 E CB 0.087 29.785 29.700 -0.003 0.000 0.934 142 E HN 0.326 nan 8.360 nan 0.000 0.452 143 N N 0.928 119.590 118.700 -0.064 0.000 2.693 143 N HA -0.284 4.470 4.740 0.023 0.000 0.250 143 N C -1.434 173.979 175.510 -0.161 0.000 1.033 143 N CA 1.065 54.041 53.050 -0.123 0.000 0.747 143 N CB -1.100 37.324 38.487 -0.104 0.000 0.964 143 N HN 0.393 nan 8.380 nan 0.000 0.540 144 A N -0.004 122.746 122.820 -0.118 0.000 2.380 144 A HA 0.633 4.967 4.320 0.023 0.000 0.315 144 A C -0.824 176.693 177.584 -0.111 0.000 1.101 144 A CA -0.702 51.275 52.037 -0.101 0.000 0.771 144 A CB 0.747 19.773 19.000 0.043 0.000 1.287 144 A HN 0.232 nan 8.150 nan 0.000 0.436 145 Y N 0.531 120.812 120.300 -0.032 0.000 2.496 145 Y HA 0.197 4.761 4.550 0.022 0.000 0.334 145 Y C -0.203 175.644 175.900 -0.088 0.000 1.080 145 Y CA 0.791 58.857 58.100 -0.058 0.000 1.355 145 Y CB 0.155 38.569 38.460 -0.076 0.000 1.193 145 Y HN 0.551 nan 8.280 nan 0.000 0.523 146 Y N 5.318 125.611 120.300 -0.012 0.000 2.434 146 Y HA 0.462 5.027 4.550 0.025 0.000 0.341 146 Y C -0.465 175.302 175.900 -0.223 0.000 0.965 146 Y CA -0.794 57.200 58.100 -0.176 0.000 1.205 146 Y CB 0.023 38.360 38.460 -0.205 0.000 1.121 146 Y HN 0.455 nan 8.280 nan 0.000 0.507 147 I N 6.830 127.175 120.570 -0.376 0.000 2.395 147 I HA 0.170 4.354 4.170 0.023 0.000 0.289 147 I C -0.899 175.030 176.117 -0.312 0.000 1.023 147 I CA -0.226 60.940 61.300 -0.222 0.000 1.350 147 I CB 0.512 38.447 38.000 -0.109 0.000 1.409 147 I HN 0.439 nan 8.210 nan 0.000 0.507 148 F N 3.128 123.119 119.950 0.068 0.000 2.458 148 F HA 0.381 4.922 4.527 0.024 0.000 0.336 148 F C 0.534 176.322 175.800 -0.019 0.000 1.114 148 F CA -0.821 57.195 58.000 0.027 0.000 0.987 148 F CB 1.996 41.026 39.000 0.050 0.000 1.130 148 F HN 0.335 nan 8.300 nan 0.000 0.458 149 T N 2.179 116.812 114.554 0.132 0.000 2.977 149 T HA 0.406 4.769 4.350 0.023 0.000 0.346 149 T C -2.833 171.889 174.700 0.037 0.000 1.140 149 T CA -2.422 59.713 62.100 0.059 0.000 1.040 149 T CB 0.832 69.698 68.868 -0.003 0.000 1.046 149 T HN 0.218 nan 8.240 nan 0.000 0.494 150 P HA 0.150 nan 4.420 nan 0.000 0.264 150 P C -0.333 176.981 177.300 0.023 0.000 1.179 150 P CA 0.267 63.367 63.100 -0.000 0.000 0.763 150 P CB 0.642 32.340 31.700 -0.004 0.000 0.806 151 T N 0.958 115.529 114.554 0.028 0.000 2.916 151 T HA 0.215 4.579 4.350 0.023 0.000 0.292 151 T C 1.486 176.228 174.700 0.070 0.000 1.064 151 T CA -0.098 62.055 62.100 0.089 0.000 1.011 151 T CB 1.190 70.191 68.868 0.222 0.000 1.152 151 T HN 0.412 nan 8.240 nan 0.000 0.510 152 S N 0.954 116.697 115.700 0.072 0.000 2.440 152 S HA -0.024 4.460 4.470 0.023 0.000 0.238 152 S C 1.368 176.002 174.600 0.057 0.000 1.010 152 S CA 1.021 59.249 58.200 0.048 0.000 0.972 152 S CB -0.499 62.723 63.200 0.036 0.000 0.774 152 S HN 0.603 nan 8.310 nan 0.000 0.501 153 L N 1.357 122.640 121.223 0.099 0.000 2.653 153 L HA 0.233 4.586 4.340 0.023 0.000 0.231 153 L C -0.062 176.859 176.870 0.085 0.000 1.153 153 L CA -0.114 54.791 54.840 0.109 0.000 0.933 153 L CB -0.227 41.938 42.059 0.176 0.000 1.175 153 L HN 0.198 nan 8.230 nan 0.000 0.473 154 T N 1.130 115.710 114.554 0.043 0.000 2.728 154 T HA 0.179 4.543 4.350 0.023 0.000 0.296 154 T C 0.174 174.858 174.700 -0.026 0.000 0.940 154 T CA -0.122 61.968 62.100 -0.017 0.000 1.013 154 T CB 1.412 70.250 68.868 -0.050 0.000 0.912 154 T HN 0.080 nan 8.240 nan 0.000 0.484 155 K N 2.274 122.652 120.400 -0.036 0.000 2.118 155 K HA 0.142 4.476 4.320 0.023 0.000 0.264 155 K C 1.472 178.035 176.600 -0.062 0.000 1.000 155 K CA -0.738 55.528 56.287 -0.036 0.000 0.929 155 K CB 0.678 33.161 32.500 -0.028 0.000 1.021 155 K HN 0.494 nan 8.250 nan 0.000 0.463 156 E N 0.719 120.887 120.200 -0.052 0.000 2.273 156 E HA -0.205 4.158 4.350 0.023 0.000 0.198 156 E C 1.232 177.784 176.600 -0.080 0.000 1.002 156 E CA 1.385 57.748 56.400 -0.062 0.000 0.828 156 E CB -0.249 29.424 29.700 -0.044 0.000 0.747 156 E HN 0.619 nan 8.360 nan 0.000 0.491 157 T N -0.045 114.463 114.554 -0.076 0.000 3.037 157 T HA 0.015 4.379 4.350 0.023 0.000 0.251 157 T C 1.603 176.233 174.700 -0.115 0.000 1.079 157 T CA 0.929 62.979 62.100 -0.084 0.000 1.067 157 T CB -0.093 68.740 68.868 -0.058 0.000 0.948 157 T HN 0.162 nan 8.240 nan 0.000 0.496 158 T N 2.454 116.933 114.554 -0.124 0.000 2.580 158 T HA -0.097 4.267 4.350 0.023 0.000 0.265 158 T C 1.757 176.304 174.700 -0.255 0.000 1.063 158 T CA 1.812 63.819 62.100 -0.155 0.000 1.170 158 T CB -0.456 68.326 68.868 -0.143 0.000 0.863 158 T HN 0.358 nan 8.240 nan 0.000 0.418 159 I N 1.547 121.901 120.570 -0.361 0.000 2.127 159 I HA -0.135 4.049 4.170 0.023 0.000 0.241 159 I C -0.652 175.154 176.117 -0.519 0.000 1.075 159 I CA 1.406 62.321 61.300 -0.642 0.000 1.334 159 I CB -1.371 36.204 38.000 -0.709 0.000 1.040 159 I HN 0.212 nan 8.210 nan 0.000 0.405 160 P HA -0.200 nan 4.420 nan 0.000 0.215 160 P C 1.433 178.618 177.300 -0.193 0.000 1.157 160 P CA 1.540 64.499 63.100 -0.235 0.000 0.874 160 P CB -0.017 31.593 31.700 -0.151 0.000 0.790 161 E N -1.105 119.000 120.200 -0.159 0.000 2.085 161 E HA -0.177 4.187 4.350 0.023 0.000 0.194 161 E C 1.826 178.358 176.600 -0.113 0.000 0.994 161 E CA 0.901 57.240 56.400 -0.101 0.000 0.801 161 E CB -0.472 29.181 29.700 -0.077 0.000 0.743 161 E HN 0.063 nan 8.360 nan 0.000 0.453 162 L N 1.257 122.376 121.223 -0.174 0.000 2.056 162 L HA -0.155 4.199 4.340 0.023 0.000 0.207 162 L C 2.087 178.846 176.870 -0.186 0.000 1.078 162 L CA 1.652 56.411 54.840 -0.135 0.000 0.749 162 L CB -0.767 41.241 42.059 -0.086 0.000 0.901 162 L HN 0.031 nan 8.230 nan 0.000 0.433 163 K N -0.409 119.781 120.400 -0.351 0.000 2.074 163 K HA -0.263 4.071 4.320 0.023 0.000 0.209 163 K C 1.764 178.256 176.600 -0.180 0.000 1.048 163 K CA 1.977 57.931 56.287 -0.555 0.000 0.926 163 K CB -0.141 31.992 32.500 -0.612 0.000 0.713 163 K HN 0.339 nan 8.250 nan 0.000 0.444 164 D N 0.627 120.971 120.400 -0.092 0.000 2.084 164 D HA -0.123 4.530 4.640 0.023 0.000 0.196 164 D C 1.797 178.129 176.300 0.054 0.000 0.985 164 D CA 1.127 55.147 54.000 0.034 0.000 0.826 164 D CB -0.000 40.833 40.800 0.055 0.000 0.978 164 D HN 0.096 nan 8.370 nan 0.000 0.456 165 I N 0.160 120.691 120.570 -0.066 0.000 2.194 165 I HA -0.252 3.932 4.170 0.023 0.000 0.246 165 I C 1.782 177.750 176.117 -0.249 0.000 1.093 165 I CA 0.945 62.077 61.300 -0.280 0.000 1.355 165 I CB -0.261 37.666 38.000 -0.122 0.000 1.046 165 I HN 0.171 nan 8.210 nan 0.000 0.413 166 L N 0.579 121.743 121.223 -0.098 0.000 2.627 166 L HA 0.031 4.385 4.340 0.023 0.000 0.232 166 L C 2.396 179.310 176.870 0.074 0.000 1.150 166 L CA 0.108 54.911 54.840 -0.062 0.000 0.917 166 L CB -0.535 41.405 42.059 -0.197 0.000 1.104 166 L HN 0.285 nan 8.230 nan 0.000 0.445 167 S N 0.126 115.912 115.700 0.143 0.000 2.387 167 S HA -0.203 4.280 4.470 0.023 0.000 0.230 167 S C 2.049 176.705 174.600 0.094 0.000 1.035 167 S CA 1.313 59.614 58.200 0.168 0.000 1.014 167 S CB -0.967 62.336 63.200 0.171 0.000 0.836 167 S HN 0.483 nan 8.310 nan 0.000 0.466 168 G N 1.140 109.997 108.800 0.096 0.000 2.586 168 G HA2 0.076 4.050 3.960 0.023 0.000 0.215 168 G HA3 0.076 4.050 3.960 0.023 0.000 0.215 168 G C 1.268 176.203 174.900 0.059 0.000 1.128 168 G CA 0.573 45.712 45.100 0.064 0.000 0.774 168 G HN 0.555 nan 8.290 nan 0.000 0.543 169 L N -0.723 120.532 121.223 0.054 0.000 2.313 169 L HA 0.072 4.426 4.340 0.023 0.000 0.214 169 L C 1.007 177.905 176.870 0.047 0.000 1.119 169 L CA 0.246 55.141 54.840 0.093 0.000 0.809 169 L CB -0.064 42.032 42.059 0.060 0.000 0.933 169 L HN 0.053 nan 8.230 nan 0.000 0.449 170 K N -0.019 120.368 120.400 -0.022 0.000 3.117 170 K HA -0.129 4.205 4.320 0.023 0.000 0.269 170 K C 0.104 176.638 176.600 -0.111 0.000 1.098 170 K CA 0.372 56.625 56.287 -0.058 0.000 0.785 170 K CB -2.461 30.025 32.500 -0.023 0.000 1.242 170 K HN 0.265 nan 8.250 nan 0.000 0.491 171 S N -0.004 115.567 115.700 -0.215 0.000 2.694 171 S HA 0.563 5.047 4.470 0.023 0.000 0.278 171 S C 0.338 174.693 174.600 -0.409 0.000 1.152 171 S CA -0.872 57.175 58.200 -0.255 0.000 1.010 171 S CB 1.102 64.183 63.200 -0.199 0.000 1.104 171 S HN 0.278 nan 8.310 nan 0.000 0.547 172 R N 0.712 121.028 120.500 -0.307 0.000 2.310 172 R HA 0.346 4.700 4.340 0.023 0.000 0.316 172 R C -1.522 174.801 176.300 0.037 0.000 1.004 172 R CA -0.303 55.679 56.100 -0.197 0.000 0.900 172 R CB 0.338 30.484 30.300 -0.256 0.000 1.152 172 R HN 0.454 nan 8.270 nan 0.000 0.513 173 Y N 1.285 121.701 120.300 0.194 0.000 2.497 173 Y HA 0.284 4.847 4.550 0.022 0.000 0.334 173 Y C 0.695 176.752 175.900 0.262 0.000 1.199 173 Y CA -0.262 57.987 58.100 0.249 0.000 1.425 173 Y CB 0.705 39.340 38.460 0.293 0.000 1.291 173 Y HN 0.216 nan 8.280 nan 0.000 0.562 174 V N 2.863 123.020 119.914 0.404 0.000 3.048 174 V HA 0.460 4.593 4.120 0.023 0.000 0.303 174 V C -1.289 174.940 176.094 0.225 0.000 1.214 174 V CA -0.775 61.658 62.300 0.223 0.000 0.984 174 V CB 2.324 34.146 31.823 -0.001 0.000 1.054 174 V HN 0.868 nan 8.190 nan 0.000 0.430 175 E N 4.613 124.911 120.200 0.164 0.000 2.212 175 E HA 0.759 5.122 4.350 0.023 0.000 0.268 175 E C -1.086 175.563 176.600 0.082 0.000 0.902 175 E CA -0.571 55.922 56.400 0.155 0.000 0.779 175 E CB 2.864 32.639 29.700 0.123 0.000 1.172 175 E HN 0.681 nan 8.360 nan 0.000 0.409 176 I N 1.274 121.894 120.570 0.084 0.000 2.882 176 I HA 0.122 4.306 4.170 0.023 0.000 0.298 176 I C -1.622 174.535 176.117 0.068 0.000 1.462 176 I CA -0.799 60.538 61.300 0.061 0.000 1.000 176 I CB 2.124 40.156 38.000 0.054 0.000 1.340 176 I HN 0.531 nan 8.210 nan 0.000 0.462 177 D N 4.284 124.718 120.400 0.056 0.000 2.472 177 D HA 0.218 4.872 4.640 0.023 0.000 0.237 177 D C 0.986 177.333 176.300 0.077 0.000 1.141 177 D CA 0.977 55.010 54.000 0.055 0.000 0.875 177 D CB 1.860 42.685 40.800 0.042 0.000 1.192 177 D HN 0.613 nan 8.370 nan 0.000 0.450 178 A N 3.971 126.829 122.820 0.063 0.000 1.908 178 A HA -0.065 4.269 4.320 0.023 0.000 0.218 178 A C 2.159 179.806 177.584 0.106 0.000 1.181 178 A CA 2.164 54.239 52.037 0.064 0.000 0.627 178 A CB -1.045 17.979 19.000 0.039 0.000 0.818 178 A HN 0.714 nan 8.150 nan 0.000 0.445 179 A N -0.870 121.996 122.820 0.077 0.000 1.902 179 A HA -0.136 4.197 4.320 0.023 0.000 0.217 179 A C 2.015 179.644 177.584 0.076 0.000 1.181 179 A CA 1.686 53.766 52.037 0.072 0.000 0.623 179 A CB -0.408 18.618 19.000 0.044 0.000 0.818 179 A HN 0.428 nan 8.150 nan 0.000 0.443 180 E N -0.653 119.588 120.200 0.069 0.000 2.106 180 E HA -0.192 4.172 4.350 0.023 0.000 0.192 180 E C 1.900 178.532 176.600 0.053 0.000 0.984 180 E CA 1.118 57.545 56.400 0.046 0.000 0.806 180 E CB -0.520 29.200 29.700 0.032 0.000 0.750 180 E HN 0.826 nan 8.360 nan 0.000 0.458 181 H N 1.472 120.547 119.070 0.008 0.000 2.290 181 H HA -0.145 4.424 4.556 0.021 0.000 0.298 181 H C 1.181 176.520 175.328 0.019 0.000 1.087 181 H CA 1.903 57.960 56.048 0.015 0.000 1.291 181 H CB 0.191 29.979 29.762 0.044 0.000 1.369 181 H HN 0.059 nan 8.280 nan 0.000 0.492 182 D N 0.448 120.982 120.400 0.223 0.000 2.117 182 D HA -0.104 4.550 4.640 0.023 0.000 0.197 182 D C 2.618 178.915 176.300 -0.005 0.000 0.987 182 D CA 0.756 54.847 54.000 0.152 0.000 0.829 182 D CB -0.271 40.649 40.800 0.200 0.000 0.961 182 D HN 0.411 nan 8.370 nan 0.000 0.460 183 R N 0.297 120.795 120.500 -0.003 0.000 2.081 183 R HA -0.065 4.289 4.340 0.023 0.000 0.235 183 R C 2.374 178.628 176.300 -0.078 0.000 1.131 183 R CA 0.726 56.810 56.100 -0.027 0.000 0.960 183 R CB -0.379 29.914 30.300 -0.012 0.000 0.856 183 R HN 0.096 nan 8.270 nan 0.000 0.436 184 V N 0.805 120.649 119.914 -0.116 0.000 2.323 184 V HA -0.208 3.926 4.120 0.023 0.000 0.244 184 V C 2.513 178.473 176.094 -0.223 0.000 1.041 184 V CA 2.255 64.468 62.300 -0.145 0.000 1.025 184 V CB -0.584 31.152 31.823 -0.145 0.000 0.656 184 V HN 0.559 nan 8.190 nan 0.000 0.451 185 T N -2.364 111.959 114.554 -0.384 0.000 2.915 185 T HA -0.196 4.168 4.350 0.023 0.000 0.269 185 T C 2.012 176.273 174.700 -0.732 0.000 1.071 185 T CA 1.629 63.401 62.100 -0.548 0.000 1.132 185 T CB -0.417 68.050 68.868 -0.668 0.000 0.878 185 T HN 0.433 nan 8.240 nan 0.000 0.479 186 S N 1.020 116.436 115.700 -0.473 0.000 2.383 186 S HA -0.165 4.319 4.470 0.023 0.000 0.227 186 S C 2.287 176.892 174.600 0.008 0.000 1.026 186 S CA 1.405 59.513 58.200 -0.153 0.000 0.981 186 S CB -0.457 62.754 63.200 0.019 0.000 0.818 186 S HN 0.539 nan 8.310 nan 0.000 0.472 187 Q N 1.053 120.836 119.800 -0.029 0.000 2.123 187 Q HA 0.059 4.413 4.340 0.023 0.000 0.199 187 Q C 1.487 177.527 176.000 0.067 0.000 0.966 187 Q CA 1.734 57.565 55.803 0.047 0.000 0.845 187 Q CB -0.382 28.362 28.738 0.011 0.000 0.907 187 Q HN 0.792 nan 8.270 nan 0.000 0.439 188 I N -2.450 118.122 120.570 0.004 0.000 3.928 188 I HA 0.444 4.628 4.170 0.023 0.000 0.335 188 I C 1.109 177.268 176.117 0.069 0.000 1.325 188 I CA 0.345 61.661 61.300 0.027 0.000 1.107 188 I CB 0.687 38.690 38.000 0.004 0.000 1.014 188 I HN 0.094 nan 8.210 nan 0.000 0.400 189 S N -0.481 115.279 115.700 0.100 0.000 4.772 189 S HA 0.120 4.604 4.470 0.023 0.000 0.177 189 S C 1.553 176.394 174.600 0.403 0.000 1.117 189 S CA 0.371 58.740 58.200 0.281 0.000 1.250 189 S CB -0.581 62.824 63.200 0.343 0.000 1.749 189 S HN 0.508 nan 8.310 nan 0.000 0.589 190 H N -0.281 118.971 119.070 0.304 0.000 2.319 190 H HA -0.093 4.480 4.556 0.029 0.000 0.297 190 H C 2.007 177.482 175.328 0.245 0.000 1.097 190 H CA 1.955 58.210 56.048 0.344 0.000 1.285 190 H CB -0.220 29.726 29.762 0.306 0.000 1.368 190 H HN 0.413 nan 8.280 nan 0.000 0.495 191 F N 1.743 121.787 119.950 0.158 0.000 2.163 191 F HA 0.045 4.584 4.527 0.020 0.000 0.297 191 F C -1.082 174.687 175.800 -0.051 0.000 1.094 191 F CA -0.313 57.702 58.000 0.026 0.000 1.290 191 F CB -0.879 38.108 39.000 -0.022 0.000 1.017 191 F HN -0.036 nan 8.300 nan 0.000 0.483 192 P HA -0.166 nan 4.420 nan 0.000 0.218 192 P C 1.532 178.636 177.300 -0.327 0.000 1.148 192 P CA 1.731 64.654 63.100 -0.294 0.000 0.822 192 P CB -0.252 31.384 31.700 -0.107 0.000 0.784 193 H N -1.394 117.476 119.070 -0.333 0.000 2.395 193 H HA -0.049 4.519 4.556 0.021 0.000 0.299 193 H C 1.880 176.980 175.328 -0.380 0.000 1.070 193 H CA 0.981 56.741 56.048 -0.479 0.000 1.356 193 H CB -0.460 28.750 29.762 -0.921 0.000 1.401 193 H HN 0.032 nan 8.280 nan 0.000 0.524 194 L N 1.192 122.319 121.223 -0.160 0.000 2.046 194 L HA -0.135 4.219 4.340 0.023 0.000 0.208 194 L C 2.144 178.849 176.870 -0.275 0.000 1.077 194 L CA 1.330 56.087 54.840 -0.138 0.000 0.747 194 L CB -0.951 41.114 42.059 0.010 0.000 0.896 194 L HN 0.131 nan 8.230 nan 0.000 0.432 195 L N -0.343 120.575 121.223 -0.509 0.000 2.046 195 L HA -0.159 4.195 4.340 0.023 0.000 0.208 195 L C 2.720 179.385 176.870 -0.343 0.000 1.077 195 L CA 1.209 55.736 54.840 -0.523 0.000 0.747 195 L CB -0.969 40.628 42.059 -0.770 0.000 0.896 195 L HN 0.409 nan 8.230 nan 0.000 0.432 196 A N -0.679 121.927 122.820 -0.356 0.000 1.902 196 A HA -0.183 4.151 4.320 0.023 0.000 0.217 196 A C 2.485 179.919 177.584 -0.251 0.000 1.181 196 A CA 2.113 53.955 52.037 -0.326 0.000 0.623 196 A CB -0.533 18.229 19.000 -0.398 0.000 0.818 196 A HN 0.391 nan 8.150 nan 0.000 0.443 197 S N -0.462 115.109 115.700 -0.216 0.000 2.387 197 S HA 0.010 4.493 4.470 0.023 0.000 0.226 197 S C 2.045 176.593 174.600 -0.085 0.000 1.026 197 S CA 0.861 58.980 58.200 -0.135 0.000 0.972 197 S CB -0.509 62.629 63.200 -0.105 0.000 0.814 197 S HN 0.749 nan 8.310 nan 0.000 0.477 198 G N 1.872 110.615 108.800 -0.095 0.000 2.402 198 G HA2 -0.036 3.938 3.960 0.023 0.000 0.216 198 G HA3 -0.036 3.938 3.960 0.023 0.000 0.216 198 G C 0.653 175.538 174.900 -0.025 0.000 1.162 198 G CA 0.370 45.441 45.100 -0.049 0.000 0.777 198 G HN 0.381 nan 8.290 nan 0.000 0.539 202 Q N 1.150 120.995 119.800 0.074 0.000 2.045 202 Q HA -0.154 4.200 4.340 0.023 0.000 0.206 202 Q C 1.912 177.978 176.000 0.110 0.000 0.991 202 Q CA 2.378 58.228 55.803 0.078 0.000 0.851 202 Q CB -0.138 28.628 28.738 0.047 0.000 0.911 202 Q HN 0.324 nan 8.270 nan 0.000 0.418 203 A N 0.357 123.252 122.820 0.125 0.000 1.969 203 A HA -0.040 4.294 4.320 0.023 0.000 0.218 203 A C 2.203 179.858 177.584 0.119 0.000 1.169 203 A CA 1.472 53.575 52.037 0.109 0.000 0.635 203 A CB -0.775 18.259 19.000 0.057 0.000 0.810 203 A HN 0.573 nan 8.150 nan 0.000 0.445 204 A N 0.293 123.179 122.820 0.110 0.000 1.873 204 A HA -0.154 4.180 4.320 0.023 0.000 0.215 204 A C 1.750 179.379 177.584 0.075 0.000 1.186 204 A CA 1.825 53.906 52.037 0.073 0.000 0.616 204 A CB -0.593 18.445 19.000 0.063 0.000 0.823 204 A HN 0.413 nan 8.150 nan 0.000 0.442 205 D N -1.808 118.650 120.400 0.097 0.000 2.178 205 D HA -0.137 4.517 4.640 0.023 0.000 0.201 205 D C 1.596 177.976 176.300 0.133 0.000 0.980 205 D CA 1.165 55.221 54.000 0.093 0.000 0.842 205 D CB -0.384 40.475 40.800 0.098 0.000 0.948 205 D HN 0.651 nan 8.370 nan 0.000 0.472 206 Y N 1.039 121.364 120.300 0.042 0.000 2.314 206 Y HA -0.106 4.457 4.550 0.021 0.000 0.293 206 Y C 2.307 178.266 175.900 0.098 0.000 1.129 206 Y CA 1.144 59.302 58.100 0.097 0.000 1.201 206 Y CB 0.080 38.583 38.460 0.073 0.000 0.999 206 Y HN -0.049 nan 8.280 nan 0.000 0.541 207 A N 0.015 122.885 122.820 0.084 0.000 1.972 207 A HA -0.260 4.074 4.320 0.023 0.000 0.219 207 A C 1.994 179.522 177.584 -0.093 0.000 1.169 207 A CA 1.788 53.812 52.037 -0.022 0.000 0.635 207 A CB -0.630 18.347 19.000 -0.038 0.000 0.810 207 A HN 0.632 nan 8.150 nan 0.000 0.446 208 Q N -0.896 118.854 119.800 -0.083 0.000 2.152 208 Q HA -0.143 4.210 4.340 0.023 0.000 0.206 208 Q C 1.932 177.812 176.000 -0.201 0.000 0.985 208 Q CA 1.627 57.364 55.803 -0.110 0.000 0.863 208 Q CB -0.293 28.400 28.738 -0.074 0.000 0.904 208 Q HN 0.692 nan 8.270 nan 0.000 0.422 209 A N -0.485 122.128 122.820 -0.345 0.000 2.390 209 A HA 0.071 4.405 4.320 0.023 0.000 0.232 209 A C -0.256 176.745 177.584 -0.971 0.000 1.233 209 A CA -0.221 51.456 52.037 -0.599 0.000 0.907 209 A CB 0.442 19.038 19.000 -0.673 0.000 0.967 209 A HN 0.237 nan 8.150 nan 0.000 0.512 210 H N 1.245 120.138 119.070 -0.295 0.000 2.852 210 H HA 0.127 4.697 4.556 0.022 0.000 0.274 210 H C -0.501 174.710 175.328 -0.195 0.000 1.321 210 H CA -0.728 55.157 56.048 -0.271 0.000 1.582 210 H CB 0.547 30.064 29.762 -0.408 0.000 1.699 210 H HN 0.634 nan 8.280 nan 0.000 0.546 214 N N 1.461 119.997 118.700 -0.273 0.000 2.331 214 N HA -0.033 4.720 4.740 0.023 0.000 0.180 214 N C 1.556 176.862 175.510 -0.340 0.000 1.019 214 N CA 1.132 53.981 53.050 -0.335 0.000 0.881 214 N CB -0.088 38.148 38.487 -0.418 0.000 0.972 214 N HN 0.460 nan 8.380 nan 0.000 0.435 215 H N -0.337 118.686 119.070 -0.078 0.000 2.384 215 H HA 0.084 4.655 4.556 0.025 0.000 0.300 215 H C 1.129 176.570 175.328 0.188 0.000 1.057 215 H CA 0.733 56.786 56.048 0.009 0.000 1.370 215 H CB -0.244 29.486 29.762 -0.053 0.000 1.417 215 H HN 0.205 nan 8.280 nan 0.000 0.527 216 F N 1.509 121.499 119.950 0.066 0.000 2.604 216 F HA 0.173 4.713 4.527 0.023 0.000 0.298 216 F C 1.571 177.357 175.800 -0.024 0.000 1.131 216 F CA -0.413 57.599 58.000 0.020 0.000 1.457 216 F CB -1.004 37.999 39.000 0.006 0.000 1.095 216 F HN -0.075 nan 8.300 nan 0.000 0.574 217 A N 0.580 123.460 122.820 0.101 0.000 2.548 217 A HA 0.466 4.800 4.320 0.023 0.000 0.247 217 A C 0.568 178.210 177.584 0.097 0.000 1.067 217 A CA 0.586 52.622 52.037 -0.002 0.000 0.757 217 A CB -0.256 18.659 19.000 -0.142 0.000 0.996 217 A HN 0.305 nan 8.150 nan 0.000 0.504 218 A N 2.325 125.219 122.820 0.124 0.000 2.726 218 A HA 0.781 5.115 4.320 0.023 0.000 0.248 218 A C 1.509 179.164 177.584 0.117 0.000 1.249 218 A CA 0.108 52.207 52.037 0.104 0.000 0.846 218 A CB -0.343 18.694 19.000 0.063 0.000 1.391 218 A HN 1.545 nan 8.150 nan 0.000 0.497 219 G N -0.287 108.554 108.800 0.069 0.000 2.529 219 G HA2 -0.034 3.940 3.960 0.023 0.000 0.219 219 G HA3 -0.034 3.940 3.960 0.023 0.000 0.219 219 G C 1.506 176.434 174.900 0.047 0.000 1.177 219 G CA 1.871 46.999 45.100 0.046 0.000 0.773 219 G HN 1.406 nan 8.290 nan 0.000 0.573 220 G N 0.473 109.305 108.800 0.053 0.000 2.553 220 G HA2 -0.318 3.656 3.960 0.023 0.000 0.218 220 G HA3 -0.318 3.656 3.960 0.023 0.000 0.218 220 G C 1.676 176.610 174.900 0.057 0.000 1.195 220 G CA 1.182 46.309 45.100 0.046 0.000 0.779 220 G HN 0.371 nan 8.290 nan 0.000 0.577 221 F N 1.693 121.636 119.950 -0.013 0.000 2.126 221 F HA -0.069 4.471 4.527 0.022 0.000 0.299 221 F C 2.934 178.716 175.800 -0.031 0.000 1.096 221 F CA 1.816 59.806 58.000 -0.017 0.000 1.255 221 F CB -0.145 38.854 39.000 -0.003 0.000 0.997 221 F HN 0.020 nan 8.300 nan 0.000 0.479 222 R N 0.481 120.985 120.500 0.005 0.000 2.096 222 R HA -0.108 4.246 4.340 0.023 0.000 0.235 222 R C 0.772 176.975 176.300 -0.163 0.000 1.127 222 R CA 1.171 57.221 56.100 -0.084 0.000 0.968 222 R CB -0.660 29.651 30.300 0.018 0.000 0.861 222 R HN 0.245 nan 8.270 nan 0.000 0.440 226 R N 3.179 123.515 120.500 -0.273 0.000 2.097 226 R HA -0.025 4.329 4.340 0.023 0.000 0.236 226 R C 2.274 178.422 176.300 -0.254 0.000 1.135 226 R CA 2.379 58.351 56.100 -0.213 0.000 0.934 226 R CB -1.163 29.035 30.300 -0.170 0.000 0.846 226 R HN 0.691 nan 8.270 nan 0.000 0.431 227 I N -1.320 119.053 120.570 -0.329 0.000 3.010 227 I HA 0.112 4.296 4.170 0.023 0.000 0.271 227 I C 1.892 177.748 176.117 -0.435 0.000 1.293 227 I CA 1.207 62.245 61.300 -0.435 0.000 1.452 227 I CB -0.396 37.189 38.000 -0.691 0.000 1.082 227 I HN 0.309 nan 8.210 nan 0.000 0.484 228 A N 0.928 123.543 122.820 -0.341 0.000 2.239 228 A HA -0.057 4.277 4.320 0.023 0.000 0.209 228 A C 2.124 179.603 177.584 -0.175 0.000 1.171 228 A CA 0.777 52.663 52.037 -0.253 0.000 0.768 228 A CB -0.601 18.272 19.000 -0.212 0.000 0.790 228 A HN 0.606 nan 8.150 nan 0.000 0.478 229 E N 0.527 120.612 120.200 -0.192 0.000 2.479 229 E HA 0.031 4.395 4.350 0.023 0.000 0.193 229 E C 0.226 176.736 176.600 -0.150 0.000 1.049 229 E CA 0.163 56.478 56.400 -0.142 0.000 0.870 229 E CB 0.163 29.782 29.700 -0.135 0.000 0.944 229 E HN 0.736 nan 8.360 nan 0.000 0.492 230 S N 0.679 116.254 115.700 -0.208 0.000 2.624 230 S HA 0.058 4.542 4.470 0.023 0.000 0.263 230 S C 0.230 174.906 174.600 0.126 0.000 1.287 230 S CA -0.867 57.217 58.200 -0.193 0.000 0.990 230 S CB 1.104 64.001 63.200 -0.505 0.000 0.950 230 S HN 0.127 nan 8.310 nan 0.000 0.561 231 E N 1.570 121.926 120.200 0.261 0.000 2.603 231 E HA 0.095 4.459 4.350 0.023 0.000 0.242 231 E C -1.932 174.860 176.600 0.320 0.000 1.083 231 E CA -1.074 55.482 56.400 0.259 0.000 0.950 231 E CB 0.006 29.849 29.700 0.238 0.000 0.952 231 E HN 0.294 nan 8.360 nan 0.000 0.498 232 P HA -0.096 nan 4.420 nan 0.000 0.215 232 P C 0.531 177.925 177.300 0.156 0.000 1.157 232 P CA 1.561 64.778 63.100 0.195 0.000 0.874 232 P CB -0.117 31.650 31.700 0.113 0.000 0.790 236 A N 0.051 122.957 122.820 0.143 0.000 1.898 236 A HA -0.133 4.201 4.320 0.023 0.000 0.216 236 A C 1.900 179.496 177.584 0.019 0.000 1.181 236 A CA 2.391 54.480 52.037 0.087 0.000 0.620 236 A CB -0.932 18.106 19.000 0.063 0.000 0.819 236 A HN 0.138 nan 8.150 nan 0.000 0.442 237 S N -0.536 115.140 115.700 -0.040 0.000 2.383 237 S HA -0.066 4.418 4.470 0.023 0.000 0.227 237 S C 1.916 176.443 174.600 -0.123 0.000 1.026 237 S CA 1.153 59.303 58.200 -0.083 0.000 0.981 237 S CB -0.507 62.623 63.200 -0.115 0.000 0.818 237 S HN 0.474 nan 8.310 nan 0.000 0.472 238 I N 0.848 121.299 120.570 -0.199 0.000 2.142 238 I HA -0.086 4.097 4.170 0.023 0.000 0.240 238 I C 1.142 177.182 176.117 -0.128 0.000 1.078 238 I CA 0.355 61.480 61.300 -0.293 0.000 1.343 238 I CB -0.370 37.276 38.000 -0.590 0.000 1.046 238 I HN 0.264 nan 8.210 nan 0.000 0.405 242 N N 0.531 119.255 118.700 0.039 0.000 2.466 242 N HA 0.397 5.151 4.740 0.023 0.000 0.272 242 N C 1.649 177.209 175.510 0.083 0.000 1.455 242 N CA 0.545 53.649 53.050 0.090 0.000 0.875 242 N CB 0.535 39.130 38.487 0.181 0.000 1.372 242 N HN 0.389 nan 8.380 nan 0.000 0.492 243 G N 1.261 110.093 108.800 0.053 0.000 2.491 243 G HA2 -0.183 3.791 3.960 0.023 0.000 0.218 243 G HA3 -0.183 3.791 3.960 0.023 0.000 0.218 243 G C -0.749 174.171 174.900 0.035 0.000 1.180 243 G CA 0.759 45.886 45.100 0.045 0.000 0.774 243 G HN 0.329 nan 8.290 nan 0.000 0.562 244 P HA -0.066 nan 4.420 nan 0.000 0.216 244 P C 2.146 179.450 177.300 0.006 0.000 1.153 244 P CA 2.070 65.179 63.100 0.014 0.000 0.858 244 P CB -0.114 31.594 31.700 0.015 0.000 0.789 245 A N -0.944 121.889 122.820 0.021 0.000 1.897 245 A HA -0.101 4.233 4.320 0.023 0.000 0.215 245 A C 2.291 179.862 177.584 -0.022 0.000 1.181 245 A CA 1.484 53.524 52.037 0.006 0.000 0.620 245 A CB -1.519 17.502 19.000 0.036 0.000 0.821 245 A HN 0.015 nan 8.150 nan 0.000 0.443 246 V N 0.173 120.099 119.914 0.019 0.000 2.427 246 V HA -0.214 3.920 4.120 0.023 0.000 0.248 246 V C 2.531 178.579 176.094 -0.076 0.000 1.051 246 V CA 1.746 64.049 62.300 0.004 0.000 1.048 246 V CB -0.758 31.136 31.823 0.118 0.000 0.666 246 V HN 0.542 nan 8.190 nan 0.000 0.456 247 L N 0.087 121.292 121.223 -0.031 0.000 2.046 247 L HA -0.204 4.150 4.340 0.023 0.000 0.208 247 L C 2.353 179.177 176.870 -0.076 0.000 1.077 247 L CA 2.034 56.853 54.840 -0.034 0.000 0.747 247 L CB -0.596 41.460 42.059 -0.005 0.000 0.896 247 L HN 0.392 nan 8.230 nan 0.000 0.432 248 D N -0.404 119.945 120.400 -0.084 0.000 2.144 248 D HA -0.170 4.484 4.640 0.023 0.000 0.200 248 D C 2.268 178.471 176.300 -0.162 0.000 0.978 248 D CA 0.933 54.880 54.000 -0.089 0.000 0.833 248 D CB 0.199 40.961 40.800 -0.064 0.000 0.961 248 D HN -0.063 nan 8.370 nan 0.000 0.470 249 R N 0.184 120.503 120.500 -0.302 0.000 2.075 249 R HA 0.014 4.368 4.340 0.023 0.000 0.232 249 R C 2.444 178.366 176.300 -0.631 0.000 1.126 249 R CA 0.546 56.294 56.100 -0.587 0.000 0.963 249 R CB -1.035 28.603 30.300 -1.104 0.000 0.858 249 R HN 0.394 nan 8.270 nan 0.000 0.435 250 I N 0.933 121.217 120.570 -0.477 0.000 2.127 250 I HA -0.263 3.921 4.170 0.023 0.000 0.241 250 I C 2.168 178.296 176.117 0.017 0.000 1.075 250 I CA 1.350 62.575 61.300 -0.126 0.000 1.334 250 I CB -0.266 37.733 38.000 -0.002 0.000 1.040 250 I HN 0.094 nan 8.210 nan 0.000 0.405 251 E N 0.508 120.695 120.200 -0.022 0.000 2.077 251 E HA -0.278 4.086 4.350 0.023 0.000 0.193 251 E C 1.708 178.320 176.600 0.021 0.000 0.989 251 E CA 1.659 58.064 56.400 0.009 0.000 0.800 251 E CB -0.455 29.239 29.700 -0.009 0.000 0.746 251 E HN 0.508 nan 8.360 nan 0.000 0.452 252 D N -0.536 119.864 120.400 -0.001 0.000 2.117 252 D HA -0.168 4.486 4.640 0.023 0.000 0.197 252 D C 1.840 178.188 176.300 0.080 0.000 0.987 252 D CA 0.743 54.754 54.000 0.020 0.000 0.829 252 D CB -0.192 40.609 40.800 0.003 0.000 0.961 252 D HN 0.044 nan 8.370 nan 0.000 0.460 253 F N 1.146 121.090 119.950 -0.010 0.000 2.134 253 F HA -0.047 4.496 4.527 0.027 0.000 0.299 253 F C 2.158 178.007 175.800 0.081 0.000 1.097 253 F CA 1.322 59.382 58.000 0.100 0.000 1.264 253 F CB -0.094 39.074 39.000 0.280 0.000 1.001 253 F HN -0.128 nan 8.300 nan 0.000 0.479 254 K N 0.019 120.521 120.400 0.171 0.000 2.063 254 K HA -0.224 4.110 4.320 0.023 0.000 0.208 254 K C 2.013 178.601 176.600 -0.019 0.000 1.048 254 K CA 1.860 58.192 56.287 0.075 0.000 0.928 254 K CB -0.169 32.383 32.500 0.087 0.000 0.713 254 K HN 0.233 nan 8.250 nan 0.000 0.442 255 K N 0.279 120.665 120.400 -0.023 0.000 2.097 255 K HA -0.103 4.230 4.320 0.023 0.000 0.205 255 K C 2.137 178.691 176.600 -0.077 0.000 1.050 255 K CA 1.150 57.412 56.287 -0.042 0.000 0.938 255 K CB -0.020 32.459 32.500 -0.035 0.000 0.718 255 K HN 0.082 nan 8.250 nan 0.000 0.442 256 R N 0.651 121.069 120.500 -0.137 0.000 2.075 256 R HA -0.039 4.315 4.340 0.023 0.000 0.232 256 R C 2.284 178.432 176.300 -0.253 0.000 1.126 256 R CA 1.050 57.038 56.100 -0.186 0.000 0.963 256 R CB -0.301 29.840 30.300 -0.265 0.000 0.858 256 R HN 0.141 nan 8.270 nan 0.000 0.435 257 L N 0.587 121.627 121.223 -0.304 0.000 2.056 257 L HA -0.195 4.159 4.340 0.023 0.000 0.207 257 L C 1.749 178.513 176.870 -0.176 0.000 1.078 257 L CA 1.115 55.800 54.840 -0.257 0.000 0.749 257 L CB -0.455 41.500 42.059 -0.174 0.000 0.901 257 L HN 0.169 nan 8.230 nan 0.000 0.433 258 D N -1.134 119.201 120.400 -0.109 0.000 2.144 258 D HA -0.227 4.427 4.640 0.023 0.000 0.199 258 D C 1.937 178.195 176.300 -0.070 0.000 0.984 258 D CA 1.174 55.132 54.000 -0.072 0.000 0.834 258 D CB -0.242 40.537 40.800 -0.035 0.000 0.955 258 D HN 0.449 nan 8.370 nan 0.000 0.465 259 H N 0.739 119.702 119.070 -0.178 0.000 2.290 259 H HA -0.107 4.462 4.556 0.023 0.000 0.298 259 H C 2.072 177.252 175.328 -0.248 0.000 1.087 259 H CA 1.393 57.328 56.048 -0.188 0.000 1.291 259 H CB 0.059 29.703 29.762 -0.197 0.000 1.369 259 H HN -0.086 nan 8.280 nan 0.000 0.492 260 V N 1.496 121.095 119.914 -0.525 0.000 2.332 260 V HA -0.295 3.838 4.120 0.023 0.000 0.248 260 V C 3.041 178.894 176.094 -0.402 0.000 1.055 260 V CA 1.689 63.589 62.300 -0.666 0.000 1.038 260 V CB -1.196 30.166 31.823 -0.769 0.000 0.651 260 V HN 0.631 nan 8.190 nan 0.000 0.450 261 A N -0.382 122.277 122.820 -0.268 0.000 1.972 261 A HA -0.243 4.091 4.320 0.023 0.000 0.219 261 A C 1.969 179.465 177.584 -0.147 0.000 1.169 261 A CA 1.978 53.916 52.037 -0.166 0.000 0.635 261 A CB -0.530 18.403 19.000 -0.112 0.000 0.810 261 A HN 0.552 nan 8.150 nan 0.000 0.446 262 D N -0.248 120.052 120.400 -0.167 0.000 2.097 262 D HA -0.085 4.569 4.640 0.023 0.000 0.197 262 D C 1.780 177.992 176.300 -0.146 0.000 0.984 262 D CA 0.857 54.785 54.000 -0.121 0.000 0.826 262 D CB -0.343 40.410 40.800 -0.078 0.000 0.973 262 D HN 0.250 nan 8.370 nan 0.000 0.460 263 L N 0.847 121.918 121.223 -0.254 0.000 2.043 263 L HA -0.137 4.217 4.340 0.023 0.000 0.212 263 L C 2.389 179.178 176.870 -0.135 0.000 1.075 263 L CA 1.117 55.822 54.840 -0.225 0.000 0.752 263 L CB -0.671 41.170 42.059 -0.363 0.000 0.891 263 L HN 0.101 nan 8.230 nan 0.000 0.432 264 I N -0.946 119.541 120.570 -0.138 0.000 2.202 264 I HA -0.313 3.870 4.170 0.023 0.000 0.242 264 I C 2.319 178.406 176.117 -0.050 0.000 1.091 264 I CA 1.177 62.432 61.300 -0.076 0.000 1.368 264 I CB -0.255 37.703 38.000 -0.071 0.000 1.058 264 I HN 0.230 nan 8.210 nan 0.000 0.410 265 K N 0.870 121.236 120.400 -0.057 0.000 2.147 265 K HA -0.099 4.235 4.320 0.023 0.000 0.205 265 K C 1.967 178.550 176.600 -0.029 0.000 1.049 265 K CA 1.411 57.676 56.287 -0.036 0.000 0.936 265 K CB -0.216 32.262 32.500 -0.036 0.000 0.722 265 K HN 0.299 nan 8.250 nan 0.000 0.446 266 A N 1.126 123.924 122.820 -0.038 0.000 2.208 266 A HA -0.071 4.262 4.320 0.023 0.000 0.209 266 A C 0.052 177.626 177.584 -0.016 0.000 1.161 266 A CA 0.401 52.422 52.037 -0.025 0.000 0.782 266 A CB -0.221 18.761 19.000 -0.030 0.000 0.816 266 A HN 0.379 nan 8.150 nan 0.000 0.477 267 E N -0.344 119.847 120.200 -0.016 0.000 2.586 267 E HA -0.219 4.144 4.350 0.023 0.000 0.259 267 E C -0.584 176.020 176.600 0.006 0.000 1.107 267 E CA 0.718 57.117 56.400 -0.001 0.000 0.754 267 E CB -1.625 28.077 29.700 0.003 0.000 1.335 267 E HN 0.630 nan 8.360 nan 0.000 0.411 268 D N 1.103 121.501 120.400 -0.003 0.000 2.608 268 D HA 0.057 4.711 4.640 0.023 0.000 0.224 268 D C 1.096 177.419 176.300 0.039 0.000 1.123 268 D CA 0.183 54.190 54.000 0.012 0.000 1.030 268 D CB 0.074 40.872 40.800 -0.004 0.000 1.093 268 D HN 0.365 nan 8.370 nan 0.000 0.497 269 E N 0.394 120.628 120.200 0.058 0.000 2.130 269 E HA -0.204 4.160 4.350 0.023 0.000 0.196 269 E C 1.265 177.962 176.600 0.160 0.000 0.998 269 E CA 1.129 57.591 56.400 0.103 0.000 0.806 269 E CB 0.329 30.082 29.700 0.088 0.000 0.738 269 E HN 0.232 nan 8.360 nan 0.000 0.459 270 S N -0.065 115.711 115.700 0.126 0.000 2.387 270 S HA -0.071 4.413 4.470 0.023 0.000 0.226 270 S C 1.959 176.703 174.600 0.240 0.000 1.026 270 S CA 0.798 59.099 58.200 0.168 0.000 0.972 270 S CB -0.088 63.160 63.200 0.079 0.000 0.814 270 S HN 0.495 nan 8.310 nan 0.000 0.477 271 A N 1.409 124.320 122.820 0.152 0.000 1.930 271 A HA 0.037 4.370 4.320 0.023 0.000 0.217 271 A C 2.001 179.666 177.584 0.135 0.000 1.175 271 A CA 0.933 53.051 52.037 0.135 0.000 0.627 271 A CB -0.618 18.415 19.000 0.055 0.000 0.815 271 A HN 0.491 nan 8.150 nan 0.000 0.443 272 I N -2.465 118.176 120.570 0.119 0.000 2.315 272 I HA -0.236 3.947 4.170 0.023 0.000 0.248 272 I C 2.374 178.655 176.117 0.273 0.000 1.117 272 I CA 1.325 62.694 61.300 0.115 0.000 1.404 272 I CB -0.328 37.747 38.000 0.126 0.000 1.071 272 I HN 0.717 nan 8.210 nan 0.000 0.419 273 W N 2.479 123.885 121.300 0.177 0.000 2.358 273 W HA -0.267 4.407 4.660 0.024 0.000 0.303 273 W C 2.449 179.074 176.519 0.177 0.000 1.208 273 W CA 1.987 59.453 57.345 0.202 0.000 1.274 273 W CB -0.100 29.433 29.460 0.122 0.000 1.138 273 W HN 0.063 nan 8.180 nan 0.000 0.515 274 E N -0.041 120.339 120.200 0.300 0.000 2.058 274 E HA -0.309 4.055 4.350 0.023 0.000 0.194 274 E C 2.090 178.647 176.600 -0.072 0.000 0.997 274 E CA 2.103 58.566 56.400 0.105 0.000 0.801 274 E CB -1.032 28.826 29.700 0.263 0.000 0.746 274 E HN 0.313 nan 8.360 nan 0.000 0.450 275 F N 0.020 119.871 119.950 -0.164 0.000 2.043 275 F HA -0.222 4.318 4.527 0.022 0.000 0.297 275 F C 1.781 177.399 175.800 -0.304 0.000 1.121 275 F CA 1.720 59.563 58.000 -0.263 0.000 1.199 275 F CB -0.686 38.064 39.000 -0.417 0.000 0.968 275 F HN 0.074 nan 8.300 nan 0.000 0.478 276 F N 0.724 120.464 119.950 -0.349 0.000 2.234 276 F HA -0.097 4.443 4.527 0.022 0.000 0.299 276 F C 2.355 177.843 175.800 -0.520 0.000 1.087 276 F CA 1.695 59.398 58.000 -0.494 0.000 1.340 276 F CB -1.176 37.659 39.000 -0.275 0.000 1.031 276 F HN 0.113 nan 8.300 nan 0.000 0.500 277 D N -0.201 119.891 120.400 -0.514 0.000 2.149 277 D HA -0.186 4.467 4.640 0.023 0.000 0.201 277 D C 2.018 178.105 176.300 -0.355 0.000 0.972 277 D CA 1.207 54.831 54.000 -0.626 0.000 0.835 277 D CB -0.241 39.752 40.800 -1.344 0.000 0.966 277 D HN 0.117 nan 8.370 nan 0.000 0.476 278 N N -0.406 118.111 118.700 -0.306 0.000 2.069 278 N HA -0.114 4.639 4.740 0.023 0.000 0.191 278 N C 1.973 177.372 175.510 -0.185 0.000 1.031 278 N CA 2.204 55.144 53.050 -0.185 0.000 0.852 278 N CB -0.717 37.692 38.487 -0.131 0.000 1.018 278 N HN 0.202 nan 8.380 nan 0.000 0.423 279 G N 0.438 109.072 108.800 -0.277 0.000 2.440 279 G HA2 -0.307 3.666 3.960 0.023 0.000 0.218 279 G HA3 -0.307 3.666 3.960 0.023 0.000 0.218 279 G C 1.628 176.447 174.900 -0.135 0.000 1.154 279 G CA 0.780 45.741 45.100 -0.232 0.000 0.767 279 G HN 0.370 nan 8.290 nan 0.000 0.552 280 R N 0.642 121.061 120.500 -0.136 0.000 2.066 280 R HA -0.022 4.332 4.340 0.023 0.000 0.232 280 R C 2.483 178.747 176.300 -0.060 0.000 1.131 280 R CA 1.687 57.735 56.100 -0.087 0.000 0.955 280 R CB -0.403 29.838 30.300 -0.098 0.000 0.851 280 R HN 0.346 nan 8.270 nan 0.000 0.432 281 K N 0.413 120.768 120.400 -0.075 0.000 2.044 281 K HA -0.172 4.161 4.320 0.023 0.000 0.210 281 K C 2.029 178.615 176.600 -0.022 0.000 1.049 281 K CA 1.655 57.918 56.287 -0.040 0.000 0.927 281 K CB 0.068 32.540 32.500 -0.046 0.000 0.713 281 K HN -0.002 nan 8.250 nan 0.000 0.443 282 K N 0.471 120.849 120.400 -0.036 0.000 2.026 282 K HA -0.149 4.185 4.320 0.023 0.000 0.208 282 K C 2.177 178.773 176.600 -0.006 0.000 1.048 282 K CA 1.256 57.531 56.287 -0.020 0.000 0.929 282 K CB -0.364 32.119 32.500 -0.028 0.000 0.713 282 K HN 0.213 nan 8.250 nan 0.000 0.439 283 R N 1.004 121.500 120.500 -0.007 0.000 2.120 283 R HA -0.148 4.206 4.340 0.023 0.000 0.234 283 R C 2.073 178.403 176.300 0.049 0.000 1.123 283 R CA 1.500 57.609 56.100 0.014 0.000 0.975 283 R CB 0.050 30.359 30.300 0.015 0.000 0.866 283 R HN -0.080 nan 8.270 nan 0.000 0.446 284 K N 1.046 121.476 120.400 0.051 0.000 1.984 284 K HA -0.123 4.211 4.320 0.023 0.000 0.209 284 K C 0.525 177.170 176.600 0.076 0.000 1.046 284 K CA 1.625 57.966 56.287 0.089 0.000 0.934 284 K CB -0.192 32.337 32.500 0.048 0.000 0.717 284 K HN 0.399 nan 8.250 nan 0.000 0.438 288 I N 1.024 121.491 120.570 -0.172 0.000 2.454 288 I HA -0.221 3.963 4.170 0.023 0.000 0.254 288 I C 2.373 178.421 176.117 -0.115 0.000 1.156 288 I CA 1.918 63.154 61.300 -0.107 0.000 1.433 288 I CB -1.210 36.775 38.000 -0.025 0.000 1.082 288 I HN 0.466 nan 8.210 nan 0.000 0.432 289 H N 0.888 119.958 119.070 -0.001 0.000 2.422 289 H HA -0.140 4.430 4.556 0.023 0.000 0.298 289 H C 1.674 177.001 175.328 -0.001 0.000 1.098 289 H CA 1.326 57.372 56.048 -0.003 0.000 1.315 289 H CB -0.454 29.305 29.762 -0.006 0.000 1.382 289 H HN 0.009 nan 8.280 nan 0.000 0.523 290 K N 0.302 120.506 120.400 -0.326 0.000 2.500 290 K HA 0.203 4.537 4.320 0.023 0.000 0.206 290 K C -0.346 176.203 176.600 -0.085 0.000 1.034 290 K CA -0.190 56.035 56.287 -0.102 0.000 1.179 290 K CB 0.210 32.640 32.500 -0.116 0.000 0.884 290 K HN 0.072 nan 8.250 nan 0.000 0.493 291 K N -0.780 119.576 120.400 -0.074 0.000 2.179 291 K HA 0.730 5.064 4.320 0.023 0.000 0.238 291 K C 0.220 176.816 176.600 -0.006 0.000 1.033 291 K CA -0.131 56.136 56.287 -0.035 0.000 0.926 291 K CB 1.201 33.687 32.500 -0.024 0.000 1.151 291 K HN 0.185 nan 8.250 nan 0.000 0.492 292 G N -1.938 106.868 108.800 0.009 0.000 2.320 292 G HA2 0.469 4.443 3.960 0.023 0.000 0.296 292 G HA3 0.469 4.443 3.960 0.023 0.000 0.296 292 G C -0.429 174.491 174.900 0.032 0.000 1.306 292 G CA 0.323 45.435 45.100 0.020 0.000 0.836 292 G HN 0.930 nan 8.290 nan 0.000 0.517 293 G N -2.295 106.530 108.800 0.042 0.000 2.587 293 G HA2 0.335 4.309 3.960 0.023 0.000 0.212 293 G HA3 0.335 4.309 3.960 0.023 0.000 0.212 293 G C -0.795 174.166 174.900 0.102 0.000 1.327 293 G CA 0.382 45.515 45.100 0.056 0.000 0.898 293 G HN 1.852 nan 8.290 nan 0.000 0.551 294 V N 0.644 120.626 119.914 0.114 0.000 2.623 294 V HA 0.505 4.639 4.120 0.023 0.000 0.304 294 V C 1.089 177.261 176.094 0.130 0.000 1.054 294 V CA 0.273 62.673 62.300 0.168 0.000 0.882 294 V CB 1.608 33.546 31.823 0.192 0.000 1.002 294 V HN 0.965 nan 8.190 nan 0.000 0.424 295 E N 2.195 122.502 120.200 0.178 0.000 2.150 295 E HA -0.049 4.315 4.350 0.023 0.000 0.193 295 E C 0.359 177.072 176.600 0.188 0.000 0.985 295 E CA 0.828 57.333 56.400 0.176 0.000 0.814 295 E CB 0.435 30.281 29.700 0.243 0.000 0.752 295 E HN 0.607 nan 8.360 nan 0.000 0.466 296 S N 0.167 115.875 115.700 0.013 0.000 2.745 296 S HA 0.524 5.007 4.470 0.023 0.000 0.283 296 S C -0.735 173.506 174.600 -0.598 0.000 1.170 296 S CA -0.293 57.748 58.200 -0.265 0.000 1.119 296 S CB 1.563 64.461 63.200 -0.503 0.000 1.035 296 S HN 0.356 nan 8.310 nan 0.000 0.483 297 A N 4.079 126.747 122.820 -0.252 0.000 2.507 297 A HA 0.393 4.727 4.320 0.023 0.000 0.281 297 A C 0.117 177.560 177.584 -0.236 0.000 1.154 297 A CA 0.156 52.089 52.037 -0.174 0.000 0.828 297 A CB -0.809 18.185 19.000 -0.011 0.000 1.069 297 A HN 0.641 nan 8.150 nan 0.000 0.522 298 F N 0.000 120.002 119.950 0.086 0.000 2.286 298 F HA 0.000 4.537 4.527 0.016 0.000 0.279 298 F CA 0.000 58.045 58.000 0.076 0.000 1.383 298 F CB 0.000 39.083 39.000 0.139 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574