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 3liz_1_A DATA FIRST_RESID -6 DATA SEQUENCE SIVPLYKLVH VFINTXXXXQ YAGITKIGXX NQNFLTVFDS TScNVVVASQ DATA SEQUENCE EcVGGAcPNL QKYEKLKPXX XKYIDGNVQV KFDTGSAVGR GIEDSLTISQ DATA SEQUENCE LTTSQQDIVL ADELXSQEVC ILSADVVVGI AAGcPNALKG KTVLENFVEE DATA SEQUENCE NLIXAPVFSI HHARFGEHFG EIIFGGSDWK YVDGEFTYVP LVGDDSWKFR DATA SEQUENCE LDGVKIGDTT VAPAGXTQAI IDTSKAIIVG PKAYVNPINE AIGCVVEKRR DATA SEQUENCE ICKLDcSKIP SLPDVTFVIN GRNFNISSQY YIQQNGNLcY SGFQPCGHSX DATA SEQUENCE XXXDHFFIGD FFVDHYYSEF NWENKTMGFG RSVES 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 -6 S HA 0.000 nan 4.470 nan 0.000 0.327 -6 S C 0.000 174.611 174.600 0.018 0.000 1.055 -6 S CA 0.000 58.212 58.200 0.020 0.000 1.107 -6 S CB 0.000 63.214 63.200 0.023 0.000 0.593 -5 I N 3.137 123.719 120.570 0.019 0.000 2.471 -5 I HA 0.228 4.399 4.170 0.001 0.000 0.286 -5 I C 0.099 176.226 176.117 0.016 0.000 1.079 -5 I CA -0.377 60.931 61.300 0.013 0.000 1.398 -5 I CB 0.929 38.937 38.000 0.012 0.000 1.403 -5 I HN 0.277 nan 8.210 nan 0.000 0.530 -4 V N 8.682 128.601 119.914 0.008 0.000 2.583 -4 V HA 0.185 4.306 4.120 0.001 0.000 0.287 -4 V C -1.851 174.241 176.094 -0.002 0.000 1.051 -4 V CA -1.389 60.917 62.300 0.010 0.000 1.010 -4 V CB 0.741 32.567 31.823 0.006 0.000 0.988 -4 V HN 0.624 nan 8.190 nan 0.000 0.478 -3 P HA 0.053 nan 4.420 nan 0.000 0.269 -3 P C 0.564 177.820 177.300 -0.073 0.000 1.209 -3 P CA -0.330 62.767 63.100 -0.004 0.000 0.776 -3 P CB 0.563 32.295 31.700 0.053 0.000 0.876 -2 L N 2.760 123.864 121.223 -0.199 0.000 2.093 -2 L HA -0.008 4.332 4.340 0.001 0.000 0.208 -2 L C 0.039 176.630 176.870 -0.464 0.000 1.085 -2 L CA 1.708 56.291 54.840 -0.428 0.000 0.755 -2 L CB -0.709 40.897 42.059 -0.755 0.000 0.904 -2 L HN 0.281 nan 8.230 nan 0.000 0.435 -1 Y N -0.962 119.345 120.300 0.010 0.000 2.446 -1 Y HA 0.401 4.952 4.550 0.001 0.000 0.345 -1 Y C 1.185 177.102 175.900 0.029 0.000 0.984 -1 Y CA -1.147 56.961 58.100 0.013 0.000 1.058 -1 Y CB 1.134 39.591 38.460 -0.005 0.000 1.220 -1 Y HN -0.233 nan 8.280 nan 0.000 0.455 0 K N 1.815 122.326 120.400 0.184 0.000 2.098 0 K HA 0.253 4.573 4.320 0.001 0.000 0.203 0 K C -0.304 176.355 176.600 0.100 0.000 1.051 0 K CA 0.859 57.219 56.287 0.121 0.000 0.957 0 K CB 0.405 32.960 32.500 0.091 0.000 0.738 0 K HN 0.542 nan 8.250 nan 0.000 0.447 1 L N 1.045 122.316 121.223 0.081 0.000 2.431 1 L HA 0.396 4.737 4.340 0.001 0.000 0.266 1 L C -1.091 175.735 176.870 -0.073 0.000 0.978 1 L CA -0.934 53.889 54.840 -0.029 0.000 0.822 1 L CB 2.663 44.652 42.059 -0.116 0.000 1.310 1 L HN -0.315 nan 8.230 nan 0.000 0.409 2 V N 1.078 120.920 119.914 -0.120 0.000 2.531 2 V HA 0.369 4.490 4.120 0.001 0.000 0.301 2 V C -0.871 175.149 176.094 -0.123 0.000 1.034 2 V CA -0.632 61.584 62.300 -0.140 0.000 0.865 2 V CB 1.759 33.458 31.823 -0.206 0.000 0.995 2 V HN 0.624 nan 8.190 nan 0.000 0.424 3 H N 2.625 121.740 119.070 0.076 0.000 2.517 3 H HA 0.658 5.215 4.556 0.001 0.000 0.317 3 H C -0.460 174.929 175.328 0.102 0.000 1.080 3 H CA -0.381 55.736 56.048 0.116 0.000 1.301 3 H CB 1.634 31.487 29.762 0.151 0.000 1.425 3 H HN 0.421 nan 8.280 nan 0.000 0.471 4 V N 4.698 124.726 119.914 0.190 0.000 2.444 4 V HA 0.095 4.216 4.120 0.001 0.000 0.294 4 V C -0.344 175.840 176.094 0.149 0.000 1.022 4 V CA -0.980 61.419 62.300 0.164 0.000 0.850 4 V CB 0.989 32.897 31.823 0.141 0.000 0.992 4 V HN 0.634 nan 8.190 nan 0.000 0.426 5 F N 7.080 127.063 119.950 0.055 0.000 2.572 5 F HA 0.510 5.038 4.527 0.002 0.000 0.370 5 F C 0.199 176.027 175.800 0.046 0.000 1.103 5 F CA -0.001 58.008 58.000 0.014 0.000 1.286 5 F CB 0.411 39.386 39.000 -0.043 0.000 1.105 5 F HN 0.528 nan 8.300 nan 0.000 0.583 6 I N 4.122 124.268 120.570 -0.706 0.000 2.608 6 I HA 0.481 4.652 4.170 0.001 0.000 0.295 6 I C -0.864 174.776 176.117 -0.796 0.000 1.049 6 I CA -1.194 59.824 61.300 -0.470 0.000 1.063 6 I CB 1.784 39.680 38.000 -0.174 0.000 1.248 6 I HN 0.653 nan 8.210 nan 0.000 0.424 7 N N 3.375 121.892 118.700 -0.306 0.000 2.381 7 N HA 0.248 4.989 4.740 0.001 0.000 0.289 7 N C 0.187 175.667 175.510 -0.050 0.000 1.288 7 N CA -0.293 52.692 53.050 -0.109 0.000 0.960 7 N CB -0.283 38.291 38.487 0.144 0.000 1.116 7 N HN 0.730 nan 8.380 nan 0.000 0.557 14 Y N -1.291 118.972 120.300 -0.062 0.000 3.589 14 Y HA -0.199 4.351 4.550 0.001 0.000 0.218 14 Y C 0.127 176.083 175.900 0.093 0.000 1.234 14 Y CA 0.696 58.777 58.100 -0.031 0.000 1.576 14 Y CB -1.823 36.572 38.460 -0.108 0.000 1.487 14 Y HN 0.298 nan 8.280 nan 0.000 0.616 15 A N -0.023 122.888 122.820 0.153 0.000 2.330 15 A HA 0.903 5.224 4.320 0.001 0.000 0.327 15 A C 0.707 178.413 177.584 0.204 0.000 1.155 15 A CA 0.113 52.230 52.037 0.133 0.000 0.803 15 A CB 1.178 20.222 19.000 0.074 0.000 1.208 15 A HN 0.709 nan 8.150 nan 0.000 0.477 16 G N 0.372 109.344 108.800 0.286 0.000 2.816 16 G HA2 0.572 4.533 3.960 0.001 0.000 0.288 16 G HA3 0.572 4.533 3.960 0.001 0.000 0.288 16 G C -0.794 174.265 174.900 0.264 0.000 1.334 16 G CA -0.685 44.645 45.100 0.385 0.000 0.978 16 G HN 0.519 nan 8.290 nan 0.000 0.493 17 I N 1.708 122.434 120.570 0.260 0.000 2.342 17 I HA 0.360 4.531 4.170 0.001 0.000 0.291 17 I C 0.675 176.917 176.117 0.208 0.000 1.010 17 I CA -0.200 61.210 61.300 0.182 0.000 1.308 17 I CB 0.488 38.562 38.000 0.123 0.000 1.400 17 I HN 0.589 nan 8.210 nan 0.000 0.488 18 T N 3.385 118.053 114.554 0.190 0.000 2.916 18 T HA 0.534 4.884 4.350 0.001 0.000 0.292 18 T C -0.589 174.240 174.700 0.215 0.000 1.055 18 T CA -0.971 61.251 62.100 0.203 0.000 1.009 18 T CB 2.733 71.712 68.868 0.186 0.000 1.118 18 T HN 0.563 nan 8.240 nan 0.000 0.497 19 K N 2.247 122.761 120.400 0.190 0.000 2.358 19 K HA 0.594 4.915 4.320 0.001 0.000 0.260 19 K C -1.193 175.542 176.600 0.226 0.000 0.956 19 K CA -0.889 55.512 56.287 0.190 0.000 0.834 19 K CB 0.899 33.461 32.500 0.104 0.000 1.102 19 K HN 0.668 nan 8.250 nan 0.000 0.431 20 I N 4.393 125.173 120.570 0.350 0.000 2.330 20 I HA 0.328 4.499 4.170 0.001 0.000 0.289 20 I C 0.601 176.900 176.117 0.304 0.000 1.001 20 I CA -0.085 61.392 61.300 0.294 0.000 1.193 20 I CB 1.377 39.532 38.000 0.258 0.000 1.345 20 I HN 0.975 nan 8.210 nan 0.000 0.461 25 Q N 0.643 120.441 119.800 -0.003 0.000 2.340 25 Q HA 0.447 4.788 4.340 0.001 0.000 0.268 25 Q C -1.257 174.586 176.000 -0.262 0.000 1.031 25 Q CA -0.493 55.211 55.803 -0.165 0.000 0.804 25 Q CB 1.398 30.033 28.738 -0.172 0.000 1.286 25 Q HN 0.299 nan 8.270 nan 0.000 0.448 26 N N 2.555 121.046 118.700 -0.347 0.000 2.514 26 N HA 0.387 5.127 4.740 0.001 0.000 0.277 26 N C -1.447 173.749 175.510 -0.524 0.000 1.126 26 N CA 0.062 52.959 53.050 -0.256 0.000 0.978 26 N CB 0.730 39.134 38.487 -0.138 0.000 1.106 26 N HN 0.283 nan 8.380 nan 0.000 0.461 27 F N 1.222 121.188 119.950 0.027 0.000 2.569 27 F HA 0.320 4.847 4.527 0.001 0.000 0.312 27 F C -0.394 175.411 175.800 0.009 0.000 1.109 27 F CA -1.023 56.986 58.000 0.016 0.000 0.919 27 F CB 1.178 40.183 39.000 0.009 0.000 1.211 27 F HN 0.201 nan 8.300 nan 0.000 0.446 28 L N 2.834 124.170 121.223 0.187 0.000 2.361 28 L HA 0.467 4.808 4.340 0.001 0.000 0.278 28 L C -0.266 176.645 176.870 0.068 0.000 1.113 28 L CA 0.660 55.570 54.840 0.116 0.000 0.849 28 L CB 0.267 42.383 42.059 0.095 0.000 1.155 28 L HN 0.610 nan 8.230 nan 0.000 0.452 29 T N 4.777 119.310 114.554 -0.034 0.000 2.815 29 T HA 0.415 4.765 4.350 0.001 0.000 0.289 29 T C -0.491 173.975 174.700 -0.390 0.000 1.000 29 T CA -0.450 61.515 62.100 -0.226 0.000 0.958 29 T CB 1.311 69.953 68.868 -0.378 0.000 0.944 29 T HN 0.290 nan 8.240 nan 0.000 0.442 30 V N 4.463 124.244 119.914 -0.223 0.000 2.488 30 V HA 0.309 4.430 4.120 0.001 0.000 0.277 30 V C -0.339 175.614 176.094 -0.235 0.000 1.046 30 V CA -0.415 61.820 62.300 -0.109 0.000 0.986 30 V CB -0.147 31.749 31.823 0.122 0.000 0.989 30 V HN 0.731 nan 8.190 nan 0.000 0.475 31 F N 3.357 123.356 119.950 0.082 0.000 2.390 31 F HA 0.352 4.880 4.527 0.001 0.000 0.361 31 F C 0.401 176.216 175.800 0.024 0.000 1.124 31 F CA -0.654 57.358 58.000 0.021 0.000 1.149 31 F CB 0.776 39.749 39.000 -0.044 0.000 1.160 31 F HN 0.442 nan 8.300 nan 0.000 0.501 32 D N 1.596 122.109 120.400 0.188 0.000 2.441 32 D HA 0.140 4.781 4.640 0.001 0.000 0.231 32 D C 0.825 177.225 176.300 0.167 0.000 1.073 32 D CA -0.363 53.751 54.000 0.190 0.000 0.850 32 D CB 1.246 42.207 40.800 0.268 0.000 1.062 32 D HN 0.415 nan 8.370 nan 0.000 0.524 33 S N 1.381 117.176 115.700 0.158 0.000 2.547 33 S HA -0.123 4.348 4.470 0.001 0.000 0.235 33 S C 1.436 176.261 174.600 0.376 0.000 0.980 33 S CA 0.974 59.333 58.200 0.265 0.000 0.941 33 S CB -0.450 62.875 63.200 0.209 0.000 0.763 33 S HN 0.526 nan 8.310 nan 0.000 0.532 34 T N -1.067 113.652 114.554 0.275 0.000 3.054 34 T HA 0.359 4.709 4.350 0.001 0.000 0.255 34 T C 0.536 175.333 174.700 0.162 0.000 1.035 34 T CA 0.118 62.373 62.100 0.259 0.000 0.941 34 T CB -0.043 69.005 68.868 0.300 0.000 1.026 34 T HN 0.488 nan 8.240 nan 0.000 0.533 35 S N -1.227 114.544 115.700 0.118 0.000 2.667 35 S HA 0.607 5.078 4.470 0.001 0.000 0.292 35 S C 0.353 174.955 174.600 0.004 0.000 1.126 35 S CA -0.695 57.528 58.200 0.037 0.000 0.881 35 S CB 1.461 64.654 63.200 -0.011 0.000 1.132 35 S HN 0.161 nan 8.310 nan 0.000 0.492 36 c N 0.827 119.404 118.600 -0.039 0.000 3.230 36 c HA 0.460 5.031 4.570 0.001 0.000 0.300 36 c C 0.030 174.071 174.090 -0.081 0.000 1.292 36 c CA -0.216 56.074 56.329 -0.066 0.000 1.707 36 c CB -1.584 40.879 42.510 -0.077 0.000 2.181 36 c HN 0.787 nan 8.230 nan 0.000 0.655 37 N N 0.121 118.768 118.700 -0.088 0.000 2.402 37 N HA 0.493 5.234 4.740 0.001 0.000 0.294 37 N C -1.169 174.268 175.510 -0.122 0.000 1.203 37 N CA -0.189 52.796 53.050 -0.107 0.000 0.838 37 N CB 1.809 40.229 38.487 -0.113 0.000 1.306 37 N HN -0.084 nan 8.380 nan 0.000 0.510 38 V N 1.322 121.153 119.914 -0.139 0.000 2.394 38 V HA 0.409 4.530 4.120 0.001 0.000 0.282 38 V C -0.147 175.831 176.094 -0.193 0.000 1.031 38 V CA -0.607 61.594 62.300 -0.164 0.000 0.881 38 V CB 1.507 33.231 31.823 -0.166 0.000 0.982 38 V HN 0.327 nan 8.190 nan 0.000 0.451 39 V N 5.561 125.346 119.914 -0.215 0.000 2.525 39 V HA 0.596 4.717 4.120 0.001 0.000 0.299 39 V C -0.470 175.465 176.094 -0.264 0.000 1.034 39 V CA -0.606 61.562 62.300 -0.221 0.000 0.863 39 V CB 1.916 33.619 31.823 -0.201 0.000 0.999 39 V HN 0.598 nan 8.190 nan 0.000 0.423 40 V N 4.091 123.829 119.914 -0.293 0.000 2.789 40 V HA 0.916 5.037 4.120 0.001 0.000 0.311 40 V C 0.228 176.199 176.094 -0.205 0.000 1.073 40 V CA -0.307 61.786 62.300 -0.344 0.000 0.921 40 V CB 2.206 33.692 31.823 -0.561 0.000 1.009 40 V HN 1.135 nan 8.190 nan 0.000 0.426 41 A N 4.332 127.083 122.820 -0.114 0.000 2.388 41 A HA 0.711 5.032 4.320 0.001 0.000 0.257 41 A C 0.496 178.105 177.584 0.041 0.000 1.095 41 A CA 0.384 52.405 52.037 -0.027 0.000 0.791 41 A CB 0.450 19.456 19.000 0.011 0.000 1.029 41 A HN 1.534 nan 8.150 nan 0.000 0.489 42 S N 1.555 117.285 115.700 0.050 0.000 2.669 42 S HA 0.236 4.707 4.470 0.001 0.000 0.270 42 S C 0.685 175.347 174.600 0.102 0.000 1.225 42 S CA -0.537 57.728 58.200 0.110 0.000 0.991 42 S CB 0.786 64.045 63.200 0.099 0.000 0.987 42 S HN 0.641 nan 8.310 nan 0.000 0.552 43 Q N 0.454 120.320 119.800 0.111 0.000 2.297 43 Q HA -0.095 4.246 4.340 0.001 0.000 0.208 43 Q C 1.051 177.085 176.000 0.057 0.000 0.981 43 Q CA 1.510 57.359 55.803 0.077 0.000 0.876 43 Q CB -0.452 28.325 28.738 0.065 0.000 0.921 43 Q HN 0.795 nan 8.270 nan 0.000 0.446 44 E N -0.766 119.469 120.200 0.058 0.000 2.479 44 E HA 0.024 4.374 4.350 0.001 0.000 0.193 44 E C 0.058 176.677 176.600 0.031 0.000 1.049 44 E CA -0.162 56.263 56.400 0.041 0.000 0.870 44 E CB 0.052 29.777 29.700 0.041 0.000 0.944 44 E HN 0.139 nan 8.360 nan 0.000 0.492 45 c N 1.734 120.354 118.600 0.034 0.000 2.566 45 c HA 0.437 5.008 4.570 0.001 0.000 0.393 45 c C 0.341 174.443 174.090 0.020 0.000 1.309 45 c CA -0.687 55.655 56.329 0.022 0.000 1.801 45 c CB -1.373 41.150 42.510 0.021 0.000 2.493 45 c HN 0.221 nan 8.230 nan 0.000 0.575 46 V N 5.095 125.018 119.914 0.014 0.000 2.914 46 V HA 1.044 5.165 4.120 0.001 0.000 0.314 46 V C 0.247 176.345 176.094 0.008 0.000 1.084 46 V CA 0.452 62.759 62.300 0.012 0.000 0.963 46 V CB 0.920 32.749 31.823 0.011 0.000 1.025 46 V HN 2.164 nan 8.190 nan 0.000 0.432 47 G N 1.072 109.877 108.800 0.009 0.000 2.781 47 G HA2 0.409 4.370 3.960 0.001 0.000 0.683 47 G HA3 0.409 4.370 3.960 0.001 0.000 0.683 47 G C 0.813 175.717 174.900 0.006 0.000 1.390 47 G CA 0.163 45.267 45.100 0.006 0.000 0.850 47 G HN 3.027 nan 8.290 nan 0.000 0.557 48 G N -0.066 108.737 108.800 0.005 0.000 2.634 48 G HA2 0.098 4.059 3.960 0.001 0.000 0.309 48 G HA3 0.098 4.059 3.960 0.001 0.000 0.309 48 G C 1.871 176.779 174.900 0.013 0.000 1.265 48 G CA 2.626 47.730 45.100 0.006 0.000 0.998 48 G HN 2.582 nan 8.290 nan 0.000 0.551 49 A N -1.052 121.777 122.820 0.014 0.000 2.070 49 A HA 0.136 4.457 4.320 0.001 0.000 0.220 49 A C 1.792 179.391 177.584 0.025 0.000 1.159 49 A CA 1.974 54.025 52.037 0.024 0.000 0.656 49 A CB -0.664 18.350 19.000 0.024 0.000 0.800 49 A HN 1.404 nan 8.150 nan 0.000 0.453 50 c N 1.381 119.993 118.600 0.020 0.000 2.428 50 c HA 0.314 4.885 4.570 0.001 0.000 0.362 50 c C -0.552 173.552 174.090 0.024 0.000 1.114 50 c CA -0.621 55.722 56.329 0.024 0.000 1.473 50 c CB -0.739 41.783 42.510 0.021 0.000 2.003 50 c HN 0.509 nan 8.230 nan 0.000 0.526 51 P HA 0.048 nan 4.420 nan 0.000 0.220 51 P C 0.702 178.017 177.300 0.025 0.000 1.154 51 P CA 1.044 64.158 63.100 0.023 0.000 0.837 51 P CB 0.146 31.858 31.700 0.019 0.000 0.815 52 N N -0.838 117.879 118.700 0.029 0.000 2.280 52 N HA 0.113 4.854 4.740 0.001 0.000 0.192 52 N C 0.094 175.630 175.510 0.043 0.000 1.109 52 N CA -0.315 52.752 53.050 0.030 0.000 0.855 52 N CB 0.011 38.514 38.487 0.027 0.000 0.974 52 N HN 0.042 nan 8.380 nan 0.000 0.482 53 L N 2.017 123.272 121.223 0.052 0.000 2.513 53 L HA 0.008 4.348 4.340 0.001 0.000 0.272 53 L C -0.219 176.707 176.870 0.094 0.000 1.187 53 L CA 0.137 55.022 54.840 0.074 0.000 0.895 53 L CB 0.467 42.567 42.059 0.067 0.000 1.147 53 L HN 0.091 nan 8.230 nan 0.000 0.483 54 Q N 5.526 125.410 119.800 0.141 0.000 2.295 54 Q HA 0.279 4.620 4.340 0.001 0.000 0.259 54 Q C -0.735 175.464 176.000 0.332 0.000 0.976 54 Q CA 0.053 55.964 55.803 0.180 0.000 0.923 54 Q CB 1.183 29.990 28.738 0.116 0.000 1.185 54 Q HN 0.584 nan 8.270 nan 0.000 0.410 55 K N 1.558 122.116 120.400 0.263 0.000 2.156 55 K HA 0.278 4.599 4.320 0.001 0.000 0.250 55 K C -0.614 176.215 176.600 0.382 0.000 0.955 55 K CA -0.851 55.599 56.287 0.271 0.000 0.855 55 K CB 1.432 34.023 32.500 0.152 0.000 1.101 55 K HN 0.469 nan 8.250 nan 0.000 0.434 56 Y N 1.674 122.092 120.300 0.198 0.000 2.632 56 Y HA -0.126 4.425 4.550 0.002 0.000 0.329 56 Y C 0.756 176.728 175.900 0.120 0.000 1.174 56 Y CA 0.794 59.015 58.100 0.201 0.000 1.469 56 Y CB 0.510 38.999 38.460 0.048 0.000 1.242 56 Y HN 0.704 nan 8.280 nan 0.000 0.540 57 E N 3.549 123.614 120.200 -0.225 0.000 2.431 57 E HA -0.010 4.341 4.350 0.001 0.000 0.200 57 E C 0.137 176.542 176.600 -0.325 0.000 0.995 57 E CA -0.175 56.101 56.400 -0.208 0.000 0.915 57 E CB 0.313 29.939 29.700 -0.123 0.000 0.930 57 E HN 0.492 nan 8.360 nan 0.000 0.496 58 K N 1.611 121.624 120.400 -0.644 0.000 2.530 58 K HA -0.080 4.241 4.320 0.001 0.000 0.280 58 K C 0.885 177.352 176.600 -0.222 0.000 1.004 58 K CA -0.089 55.929 56.287 -0.447 0.000 1.071 58 K CB 0.484 32.644 32.500 -0.567 0.000 0.876 58 K HN 0.112 nan 8.250 nan 0.000 0.487 59 L N 3.358 124.513 121.223 -0.114 0.000 2.131 59 L HA -0.059 4.282 4.340 0.001 0.000 0.206 59 L C 0.667 177.536 176.870 -0.001 0.000 1.087 59 L CA 1.018 55.832 54.840 -0.043 0.000 0.767 59 L CB -0.039 42.002 42.059 -0.030 0.000 0.917 59 L HN 0.446 nan 8.230 nan 0.000 0.441 60 K N 0.644 121.040 120.400 -0.007 0.000 2.540 60 K HA 0.378 4.698 4.320 0.001 0.000 0.218 60 K C -2.289 174.303 176.600 -0.014 0.000 1.017 60 K CA -1.646 54.656 56.287 0.025 0.000 1.029 60 K CB 1.111 33.629 32.500 0.031 0.000 1.348 60 K HN -0.091 nan 8.250 nan 0.000 0.508 66 Y N 3.217 123.525 120.300 0.013 0.000 2.346 66 Y HA 0.222 4.773 4.550 0.001 0.000 0.330 66 Y C 1.273 177.166 175.900 -0.011 0.000 1.178 66 Y CA -0.106 57.992 58.100 -0.004 0.000 1.331 66 Y CB 0.727 39.186 38.460 -0.002 0.000 1.253 66 Y HN 0.469 nan 8.280 nan 0.000 0.529 67 I N -1.720 118.938 120.570 0.147 0.000 3.176 67 I HA 0.417 4.588 4.170 0.001 0.000 0.339 67 I C -0.373 175.777 176.117 0.055 0.000 1.505 67 I CA -0.051 61.291 61.300 0.069 0.000 0.969 67 I CB 0.333 38.345 38.000 0.021 0.000 1.636 67 I HN 0.458 nan 8.210 nan 0.000 0.523 68 D N 1.359 121.744 120.400 -0.025 0.000 2.531 68 D HA 0.250 4.890 4.640 0.001 0.000 0.263 68 D C 1.101 177.353 176.300 -0.080 0.000 1.057 68 D CA 0.553 54.515 54.000 -0.063 0.000 0.909 68 D CB 1.028 41.799 40.800 -0.048 0.000 1.236 68 D HN 0.493 nan 8.370 nan 0.000 0.494 69 G N 0.146 108.915 108.800 -0.053 0.000 2.820 69 G HA2 0.365 4.326 3.960 0.001 0.000 0.291 69 G HA3 0.365 4.326 3.960 0.001 0.000 0.291 69 G C -0.150 174.725 174.900 -0.042 0.000 1.323 69 G CA -0.393 44.676 45.100 -0.053 0.000 1.055 69 G HN -0.140 nan 8.290 nan 0.000 0.520 70 N N -0.586 118.090 118.700 -0.039 0.000 2.503 70 N HA 0.413 5.154 4.740 0.001 0.000 0.267 70 N C 0.259 175.750 175.510 -0.032 0.000 1.214 70 N CA -0.236 52.794 53.050 -0.033 0.000 0.959 70 N CB 1.745 40.212 38.487 -0.034 0.000 1.142 70 N HN 0.485 nan 8.380 nan 0.000 0.455 71 V N -1.143 118.751 119.914 -0.034 0.000 2.919 71 V HA 0.543 4.664 4.120 0.001 0.000 0.316 71 V C -0.285 175.783 176.094 -0.044 0.000 1.077 71 V CA -0.921 61.356 62.300 -0.038 0.000 0.977 71 V CB 2.119 33.917 31.823 -0.041 0.000 1.039 71 V HN 0.475 nan 8.190 nan 0.000 0.441 72 Q N 1.743 121.517 119.800 -0.045 0.000 2.316 72 Q HA 0.679 5.020 4.340 0.001 0.000 0.264 72 Q C -1.034 174.931 176.000 -0.057 0.000 0.987 72 Q CA -0.432 55.341 55.803 -0.050 0.000 0.852 72 Q CB 2.013 30.725 28.738 -0.043 0.000 1.287 72 Q HN 1.154 nan 8.270 nan 0.000 0.448 73 V N 0.294 120.165 119.914 -0.071 0.000 3.074 73 V HA 0.746 4.867 4.120 0.001 0.000 0.314 73 V C -0.778 175.260 176.094 -0.093 0.000 1.117 73 V CA -0.897 61.354 62.300 -0.082 0.000 1.014 73 V CB 2.227 33.991 31.823 -0.099 0.000 1.057 73 V HN 0.701 nan 8.190 nan 0.000 0.438 74 K N 0.933 121.277 120.400 -0.092 0.000 2.378 74 K HA 0.736 5.057 4.320 0.001 0.000 0.244 74 K C -0.621 175.898 176.600 -0.136 0.000 1.039 74 K CA -0.728 55.499 56.287 -0.101 0.000 0.863 74 K CB 1.084 33.550 32.500 -0.058 0.000 1.326 74 K HN 0.577 nan 8.250 nan 0.000 0.460 75 F N 1.202 121.143 119.950 -0.015 0.000 1.390 75 F HA -0.410 4.117 4.527 0.001 0.000 0.066 75 F C 1.746 177.514 175.800 -0.054 0.000 0.136 75 F CA 1.542 59.525 58.000 -0.030 0.000 0.286 75 F CB -1.414 37.562 39.000 -0.041 0.000 0.713 75 F HN 0.858 nan 8.300 nan 0.000 0.665 76 D N -1.028 119.460 120.400 0.146 0.000 2.144 76 D HA -0.004 4.637 4.640 0.001 0.000 0.207 76 D C 1.483 177.779 176.300 -0.006 0.000 0.970 76 D CA 2.151 56.135 54.000 -0.027 0.000 0.853 76 D CB -1.309 39.413 40.800 -0.131 0.000 1.007 76 D HN 0.648 nan 8.370 nan 0.000 0.469 77 T N -3.280 111.293 114.554 0.032 0.000 3.085 77 T HA 0.422 4.773 4.350 0.001 0.000 0.264 77 T C 1.046 175.745 174.700 -0.002 0.000 1.019 77 T CA -0.243 61.859 62.100 0.003 0.000 0.910 77 T CB 0.158 69.028 68.868 0.004 0.000 1.059 77 T HN 0.239 nan 8.240 nan 0.000 0.542 78 G N 1.512 110.308 108.800 -0.007 0.000 2.503 78 G HA2 0.507 4.467 3.960 0.001 0.000 0.257 78 G HA3 0.507 4.467 3.960 0.001 0.000 0.257 78 G C -0.369 174.449 174.900 -0.138 0.000 1.214 78 G CA -0.114 44.926 45.100 -0.100 0.000 0.839 78 G HN 0.764 nan 8.290 nan 0.000 0.559 79 S N -0.685 114.936 115.700 -0.132 0.000 2.570 79 S HA 0.867 5.337 4.470 0.001 0.000 0.270 79 S C -0.635 173.897 174.600 -0.113 0.000 1.149 79 S CA -0.170 57.961 58.200 -0.115 0.000 0.837 79 S CB 1.823 64.978 63.200 -0.076 0.000 1.124 79 S HN 2.096 nan 8.310 nan 0.000 0.465 80 A N 0.581 123.339 122.820 -0.104 0.000 2.606 80 A HA 0.862 5.183 4.320 0.001 0.000 0.293 80 A C -1.588 175.952 177.584 -0.074 0.000 1.082 80 A CA -0.811 51.172 52.037 -0.091 0.000 0.685 80 A CB 1.625 20.556 19.000 -0.114 0.000 1.284 80 A HN 1.476 nan 8.150 nan 0.000 0.408 81 V N 0.411 120.289 119.914 -0.060 0.000 2.623 81 V HA 0.865 4.986 4.120 0.001 0.000 0.304 81 V C 0.378 176.447 176.094 -0.042 0.000 1.054 81 V CA 0.454 62.725 62.300 -0.049 0.000 0.882 81 V CB 1.546 33.345 31.823 -0.039 0.000 1.002 81 V HN 1.968 nan 8.190 nan 0.000 0.424 82 G N 3.882 112.658 108.800 -0.039 0.000 2.451 82 G HA2 0.491 4.452 3.960 0.001 0.000 0.292 82 G HA3 0.491 4.452 3.960 0.001 0.000 0.292 82 G C -1.598 173.295 174.900 -0.012 0.000 1.427 82 G CA -1.056 44.030 45.100 -0.023 0.000 0.792 82 G HN 0.539 nan 8.290 nan 0.000 0.498 83 R N -0.752 119.764 120.500 0.027 0.000 2.560 83 R HA 0.544 4.885 4.340 0.001 0.000 0.270 83 R C 0.813 177.153 176.300 0.066 0.000 1.074 83 R CA 0.087 56.221 56.100 0.057 0.000 1.140 83 R CB 1.133 31.496 30.300 0.105 0.000 1.073 83 R HN 0.653 nan 8.270 nan 0.000 0.527 84 G N 1.822 110.655 108.800 0.054 0.000 2.432 84 G HA2 0.448 4.409 3.960 0.001 0.000 0.257 84 G HA3 0.448 4.409 3.960 0.001 0.000 0.257 84 G C -0.037 174.883 174.900 0.034 0.000 1.238 84 G CA -0.496 44.610 45.100 0.011 0.000 0.838 84 G HN 0.614 nan 8.290 nan 0.000 0.547 85 I N -1.746 118.774 120.570 -0.083 0.000 3.239 85 I HA 0.796 4.967 4.170 0.001 0.000 0.314 85 I C -0.766 175.273 176.117 -0.131 0.000 1.126 85 I CA -1.279 59.928 61.300 -0.155 0.000 0.973 85 I CB 2.702 40.511 38.000 -0.319 0.000 1.252 85 I HN 0.471 nan 8.210 nan 0.000 0.463 86 E N 1.639 121.772 120.200 -0.112 0.000 2.222 86 E HA 0.453 4.804 4.350 0.001 0.000 0.267 86 E C -1.926 174.642 176.600 -0.053 0.000 0.884 86 E CA -0.406 55.949 56.400 -0.075 0.000 0.764 86 E CB 1.987 31.663 29.700 -0.041 0.000 1.169 86 E HN 0.746 nan 8.360 nan 0.000 0.413 87 D N 1.130 121.508 120.400 -0.037 0.000 2.643 87 D HA 0.186 4.827 4.640 0.001 0.000 0.283 87 D C -1.088 175.227 176.300 0.024 0.000 1.242 87 D CA -0.301 53.711 54.000 0.019 0.000 0.863 87 D CB 2.023 42.868 40.800 0.074 0.000 1.382 87 D HN 0.444 nan 8.370 nan 0.000 0.444 88 S N 0.031 115.764 115.700 0.055 0.000 2.592 88 S HA 0.579 5.050 4.470 0.001 0.000 0.271 88 S C -0.089 174.555 174.600 0.074 0.000 1.326 88 S CA -0.611 57.625 58.200 0.061 0.000 1.024 88 S CB 0.950 64.190 63.200 0.068 0.000 0.921 88 S HN 0.435 nan 8.310 nan 0.000 0.527 89 L N 1.699 122.973 121.223 0.086 0.000 2.438 89 L HA 0.627 4.967 4.340 0.001 0.000 0.270 89 L C -1.145 175.832 176.870 0.179 0.000 0.972 89 L CA -0.104 54.800 54.840 0.107 0.000 0.831 89 L CB 2.229 44.314 42.059 0.043 0.000 1.273 89 L HN 0.898 nan 8.230 nan 0.000 0.405 90 T N 6.025 120.678 114.554 0.166 0.000 2.841 90 T HA 0.598 4.949 4.350 0.001 0.000 0.285 90 T C -0.547 174.238 174.700 0.141 0.000 0.991 90 T CA -0.194 61.989 62.100 0.138 0.000 0.966 90 T CB 1.267 70.184 68.868 0.082 0.000 0.962 90 T HN 0.379 nan 8.240 nan 0.000 0.438 91 I N 2.832 123.458 120.570 0.092 0.000 2.448 91 I HA 0.333 4.504 4.170 0.001 0.000 0.281 91 I C 0.713 176.804 176.117 -0.042 0.000 1.027 91 I CA -0.430 60.924 61.300 0.091 0.000 1.111 91 I CB 1.177 39.267 38.000 0.150 0.000 1.236 91 I HN 0.730 nan 8.210 nan 0.000 0.452 92 S N 3.891 119.597 115.700 0.010 0.000 4.112 92 S HA -0.310 4.160 4.470 0.001 0.000 0.602 92 S C 1.404 175.944 174.600 -0.099 0.000 1.939 92 S CA 1.652 59.829 58.200 -0.038 0.000 4.230 92 S CB -0.597 62.574 63.200 -0.048 0.000 0.245 92 S HN 0.882 nan 8.310 nan 0.000 0.530 93 Q N 1.982 121.670 119.800 -0.185 0.000 2.392 93 Q HA 0.255 4.596 4.340 0.001 0.000 0.203 93 Q C 0.458 176.317 176.000 -0.236 0.000 0.917 93 Q CA 0.375 56.068 55.803 -0.184 0.000 0.939 93 Q CB -0.309 28.306 28.738 -0.205 0.000 1.063 93 Q HN 0.701 nan 8.270 nan 0.000 0.516 94 L N 2.003 122.974 121.223 -0.420 0.000 2.455 94 L HA 0.257 4.598 4.340 0.001 0.000 0.272 94 L C 0.194 176.789 176.870 -0.460 0.000 1.174 94 L CA 0.361 54.782 54.840 -0.697 0.000 0.869 94 L CB 0.870 42.080 42.059 -1.414 0.000 1.130 94 L HN 0.004 nan 8.230 nan 0.000 0.474 95 T N 1.421 115.813 114.554 -0.269 0.000 2.932 95 T HA 0.472 4.822 4.350 0.001 0.000 0.318 95 T C -1.028 173.815 174.700 0.238 0.000 1.265 95 T CA -0.362 61.785 62.100 0.079 0.000 1.036 95 T CB 1.928 70.824 68.868 0.046 0.000 1.209 95 T HN 0.623 nan 8.240 nan 0.000 0.484 96 T N 0.837 115.559 114.554 0.281 0.000 2.933 96 T HA 0.519 4.869 4.350 0.001 0.000 0.305 96 T C 1.165 175.926 174.700 0.102 0.000 1.092 96 T CA 0.074 62.287 62.100 0.187 0.000 1.008 96 T CB 1.287 70.260 68.868 0.175 0.000 1.102 96 T HN 0.702 nan 8.240 nan 0.000 0.469 97 S N 3.156 118.898 115.700 0.069 0.000 2.478 97 S HA 0.138 4.608 4.470 0.001 0.000 0.222 97 S C 0.681 175.300 174.600 0.031 0.000 1.008 97 S CA 0.116 58.345 58.200 0.048 0.000 0.928 97 S CB -0.043 63.181 63.200 0.040 0.000 0.781 97 S HN 0.758 nan 8.310 nan 0.000 0.518 98 Q N 1.102 120.913 119.800 0.019 0.000 3.048 98 Q HA 0.340 4.681 4.340 0.001 0.000 0.337 98 Q C -1.218 174.768 176.000 -0.023 0.000 0.845 98 Q CA -0.236 55.566 55.803 -0.001 0.000 0.942 98 Q CB 1.049 29.787 28.738 0.000 0.000 1.454 98 Q HN 0.367 nan 8.270 nan 0.000 0.392 99 Q N 1.475 121.254 119.800 -0.034 0.000 2.286 99 Q HA 0.090 4.430 4.340 0.001 0.000 0.257 99 Q C -0.785 175.166 176.000 -0.082 0.000 0.941 99 Q CA 0.204 55.965 55.803 -0.069 0.000 0.912 99 Q CB 0.746 29.435 28.738 -0.082 0.000 1.192 99 Q HN 0.124 nan 8.270 nan 0.000 0.410 100 D N 4.207 124.554 120.400 -0.088 0.000 2.351 100 D HA 0.313 4.954 4.640 0.001 0.000 0.251 100 D C -0.393 175.836 176.300 -0.120 0.000 1.137 100 D CA 0.388 54.332 54.000 -0.092 0.000 0.879 100 D CB 0.473 41.227 40.800 -0.077 0.000 1.181 100 D HN 0.514 nan 8.370 nan 0.000 0.448 101 I N 1.345 121.830 120.570 -0.141 0.000 2.619 101 I HA 0.144 4.315 4.170 0.001 0.000 0.292 101 I C -0.441 175.569 176.117 -0.179 0.000 1.100 101 I CA -1.155 60.034 61.300 -0.185 0.000 1.043 101 I CB 2.455 40.301 38.000 -0.255 0.000 1.239 101 I HN -0.070 nan 8.210 nan 0.000 0.420 102 V N 6.171 125.981 119.914 -0.172 0.000 2.405 102 V HA 0.108 4.229 4.120 0.001 0.000 0.264 102 V C -0.029 175.958 176.094 -0.180 0.000 1.048 102 V CA -0.343 61.870 62.300 -0.145 0.000 0.966 102 V CB 1.077 32.826 31.823 -0.124 0.000 1.015 102 V HN 0.358 nan 8.190 nan 0.000 0.477 103 L N 6.620 127.752 121.223 -0.153 0.000 2.312 103 L HA 0.593 4.933 4.340 0.001 0.000 0.287 103 L C 0.662 177.491 176.870 -0.068 0.000 1.091 103 L CA -0.033 54.712 54.840 -0.157 0.000 0.846 103 L CB 0.353 42.326 42.059 -0.142 0.000 1.219 103 L HN 0.683 nan 8.230 nan 0.000 0.439 104 A N 3.698 126.468 122.820 -0.084 0.000 2.354 104 A HA 0.316 4.637 4.320 0.001 0.000 0.281 104 A C 0.651 178.222 177.584 -0.023 0.000 1.174 104 A CA -0.424 51.578 52.037 -0.059 0.000 0.828 104 A CB 0.004 18.956 19.000 -0.081 0.000 1.099 104 A HN 0.771 nan 8.150 nan 0.000 0.516 105 D N 1.591 121.984 120.400 -0.011 0.000 2.333 105 D HA 0.029 4.670 4.640 0.001 0.000 0.208 105 D C 0.009 176.304 176.300 -0.008 0.000 0.984 105 D CA 1.090 55.090 54.000 0.001 0.000 0.873 105 D CB 0.555 41.357 40.800 0.004 0.000 0.935 105 D HN 0.765 nan 8.370 nan 0.000 0.521 106 E N 0.275 120.462 120.200 -0.021 0.000 2.234 106 E HA 0.525 4.876 4.350 0.001 0.000 0.266 106 E C -1.006 175.572 176.600 -0.037 0.000 0.877 106 E CA -0.640 55.745 56.400 -0.024 0.000 0.758 106 E CB 2.744 32.428 29.700 -0.026 0.000 1.170 106 E HN -0.117 nan 8.360 nan 0.000 0.415 110 Q N 0.244 120.057 119.800 0.021 0.000 2.364 110 Q HA -0.046 4.295 4.340 0.001 0.000 0.209 110 Q C 0.954 176.997 176.000 0.071 0.000 0.977 110 Q CA 1.800 57.626 55.803 0.038 0.000 0.885 110 Q CB -0.590 28.166 28.738 0.031 0.000 0.941 110 Q HN 0.748 nan 8.270 nan 0.000 0.464 111 E N 0.935 121.199 120.200 0.105 0.000 2.209 111 E HA -0.146 4.205 4.350 0.001 0.000 0.196 111 E C 1.885 178.642 176.600 0.261 0.000 0.993 111 E CA 1.429 57.948 56.400 0.198 0.000 0.819 111 E CB -0.086 29.826 29.700 0.353 0.000 0.745 111 E HN 0.257 nan 8.360 nan 0.000 0.477 112 V N 0.131 120.177 119.914 0.219 0.000 2.358 112 V HA -0.278 3.843 4.120 0.001 0.000 0.246 112 V C 2.372 178.539 176.094 0.122 0.000 1.047 112 V CA 1.650 64.070 62.300 0.200 0.000 1.035 112 V CB -0.455 31.423 31.823 0.091 0.000 0.658 112 V HN 0.566 nan 8.190 nan 0.000 0.452 113 C N 0.157 119.509 119.300 0.086 0.000 2.450 113 C HA -0.041 4.420 4.460 0.001 0.000 0.279 113 C C 2.553 177.578 174.990 0.058 0.000 1.335 113 C CA 0.260 59.316 59.018 0.064 0.000 1.749 113 C CB -0.992 26.777 27.740 0.050 0.000 1.963 113 C HN 0.499 nan 8.230 nan 0.000 0.501 114 I N 1.410 122.016 120.570 0.060 0.000 2.454 114 I HA -0.096 4.075 4.170 0.001 0.000 0.254 114 I C 2.157 178.293 176.117 0.032 0.000 1.156 114 I CA 1.584 62.910 61.300 0.043 0.000 1.433 114 I CB -1.216 36.808 38.000 0.040 0.000 1.082 114 I HN 0.409 nan 8.210 nan 0.000 0.432 115 L N 0.140 121.383 121.223 0.034 0.000 2.591 115 L HA 0.074 4.415 4.340 0.001 0.000 0.228 115 L C 0.909 177.803 176.870 0.039 0.000 1.133 115 L CA 0.010 54.858 54.840 0.014 0.000 0.880 115 L CB -0.297 41.746 42.059 -0.027 0.000 1.033 115 L HN 0.148 nan 8.230 nan 0.000 0.450 116 S N 0.007 115.737 115.700 0.050 0.000 3.581 116 S HA -0.194 4.277 4.470 0.001 0.000 0.354 116 S C 0.413 175.051 174.600 0.063 0.000 1.059 116 S CA 0.575 58.807 58.200 0.054 0.000 1.060 116 S CB -1.232 61.998 63.200 0.050 0.000 0.908 116 S HN 0.596 nan 8.310 nan 0.000 0.475 117 A N 0.183 123.046 122.820 0.071 0.000 2.312 117 A HA 0.777 5.098 4.320 0.001 0.000 0.310 117 A C 0.681 178.316 177.584 0.086 0.000 1.139 117 A CA -0.476 51.607 52.037 0.077 0.000 0.886 117 A CB 0.794 19.838 19.000 0.074 0.000 1.350 117 A HN 0.194 nan 8.150 nan 0.000 0.479 118 D N -1.341 119.118 120.400 0.098 0.000 2.514 118 D HA 0.237 4.878 4.640 0.001 0.000 0.249 118 D C -0.091 176.222 176.300 0.021 0.000 1.036 118 D CA 0.959 55.032 54.000 0.121 0.000 0.911 118 D CB 0.739 41.717 40.800 0.297 0.000 1.145 118 D HN 0.184 nan 8.370 nan 0.000 0.495 119 V N 1.112 121.009 119.914 -0.029 0.000 3.007 119 V HA 0.379 4.499 4.120 0.001 0.000 0.311 119 V C -0.519 175.494 176.094 -0.133 0.000 1.120 119 V CA -0.869 61.338 62.300 -0.155 0.000 0.980 119 V CB 3.222 34.889 31.823 -0.261 0.000 1.033 119 V HN -0.233 nan 8.190 nan 0.000 0.429 120 V N 3.285 123.097 119.914 -0.170 0.000 2.417 120 V HA 0.515 4.635 4.120 0.001 0.000 0.291 120 V C -0.448 175.536 176.094 -0.182 0.000 1.024 120 V CA -0.594 61.614 62.300 -0.154 0.000 0.861 120 V CB 1.882 33.579 31.823 -0.210 0.000 0.985 120 V HN 0.565 nan 8.190 nan 0.000 0.436 121 V N 4.001 123.798 119.914 -0.195 0.000 2.357 121 V HA 0.593 4.714 4.120 0.001 0.000 0.284 121 V C 0.782 176.869 176.094 -0.011 0.000 1.018 121 V CA -0.378 61.850 62.300 -0.121 0.000 0.841 121 V CB 1.703 33.458 31.823 -0.113 0.000 0.991 121 V HN 0.972 nan 8.190 nan 0.000 0.437 122 G N 4.797 113.584 108.800 -0.021 0.000 2.355 122 G HA2 0.507 4.468 3.960 0.001 0.000 0.276 122 G HA3 0.507 4.468 3.960 0.001 0.000 0.276 122 G C 0.179 175.107 174.900 0.048 0.000 1.198 122 G CA -0.318 44.790 45.100 0.014 0.000 0.876 122 G HN 0.965 nan 8.290 nan 0.000 0.478 123 I N 0.711 121.339 120.570 0.097 0.000 3.424 123 I HA 0.580 4.750 4.170 0.001 0.000 0.339 123 I C 0.954 177.305 176.117 0.390 0.000 1.549 123 I CA -0.831 60.542 61.300 0.121 0.000 1.049 123 I CB 0.518 38.406 38.000 -0.187 0.000 1.439 123 I HN 0.382 nan 8.210 nan 0.000 0.500 124 A N 1.214 124.166 122.820 0.221 0.000 2.346 124 A HA 0.747 5.068 4.320 0.001 0.000 0.255 124 A C 1.359 178.782 177.584 -0.269 0.000 1.113 124 A CA 0.445 52.541 52.037 0.098 0.000 0.798 124 A CB 0.188 19.169 19.000 -0.033 0.000 1.073 124 A HN 0.626 nan 8.150 nan 0.000 0.502 125 A N 0.013 122.186 122.820 -1.077 0.000 3.343 125 A HA 0.355 4.676 4.320 0.001 0.000 0.151 125 A C 2.176 179.264 177.584 -0.828 0.000 0.831 125 A CA 1.378 52.574 52.037 -1.402 0.000 1.197 125 A CB -1.622 16.679 19.000 -1.165 0.000 0.961 125 A HN 2.620 nan 8.150 nan 0.000 0.538 126 G N -1.714 106.653 108.800 -0.722 0.000 2.332 126 G HA2 -0.391 3.570 3.960 0.001 0.000 0.302 126 G HA3 -0.391 3.570 3.960 0.001 0.000 0.302 126 G C 0.834 175.650 174.900 -0.140 0.000 1.005 126 G CA 1.558 46.536 45.100 -0.203 0.000 0.713 126 G HN 1.903 nan 8.290 nan 0.000 0.526 127 c N -1.286 117.186 118.600 -0.212 0.000 2.727 127 c HA 0.543 5.114 4.570 0.001 0.000 0.401 127 c C -1.374 172.657 174.090 -0.099 0.000 1.294 127 c CA -2.035 54.210 56.329 -0.140 0.000 2.134 127 c CB 0.476 42.892 42.510 -0.157 0.000 2.724 127 c HN 0.346 nan 8.230 nan 0.000 0.677 128 P HA 0.192 nan 4.420 nan 0.000 0.280 128 P C -0.457 176.806 177.300 -0.062 0.000 1.300 128 P CA 0.447 63.514 63.100 -0.054 0.000 0.785 128 P CB 0.138 31.816 31.700 -0.036 0.000 0.874 129 N N 2.703 121.362 118.700 -0.068 0.000 2.444 129 N HA 0.169 4.910 4.740 0.001 0.000 0.271 129 N C 1.118 176.592 175.510 -0.060 0.000 1.069 129 N CA -0.178 52.828 53.050 -0.073 0.000 0.965 129 N CB 1.410 39.848 38.487 -0.082 0.000 1.092 129 N HN 0.219 nan 8.380 nan 0.000 0.476 130 A N 4.363 127.146 122.820 -0.062 0.000 2.019 130 A HA -0.054 4.267 4.320 0.001 0.000 0.219 130 A C 1.814 179.369 177.584 -0.048 0.000 1.164 130 A CA 1.049 53.053 52.037 -0.054 0.000 0.644 130 A CB -0.152 18.813 19.000 -0.059 0.000 0.805 130 A HN 0.751 nan 8.150 nan 0.000 0.449 131 L N -2.228 118.963 121.223 -0.053 0.000 2.628 131 L HA 0.127 4.468 4.340 0.001 0.000 0.229 131 L C 0.248 177.094 176.870 -0.040 0.000 1.137 131 L CA -0.120 54.693 54.840 -0.045 0.000 0.909 131 L CB 0.149 42.177 42.059 -0.051 0.000 1.137 131 L HN 0.163 nan 8.230 nan 0.000 0.470 132 K N 0.218 120.592 120.400 -0.043 0.000 3.088 132 K HA -0.176 4.145 4.320 0.001 0.000 0.273 132 K C 0.356 176.932 176.600 -0.040 0.000 1.111 132 K CA 0.827 57.091 56.287 -0.038 0.000 0.803 132 K CB -1.947 30.537 32.500 -0.027 0.000 1.226 132 K HN 0.527 nan 8.250 nan 0.000 0.485 133 G N -0.438 108.331 108.800 -0.052 0.000 2.828 133 G HA2 0.623 4.584 3.960 0.001 0.000 0.244 133 G HA3 0.623 4.584 3.960 0.001 0.000 0.244 133 G C -0.789 174.067 174.900 -0.072 0.000 1.365 133 G CA -0.882 44.184 45.100 -0.056 0.000 1.041 133 G HN 0.052 nan 8.290 nan 0.000 0.560 134 K N 0.069 120.420 120.400 -0.081 0.000 2.156 134 K HA 0.486 4.806 4.320 0.001 0.000 0.250 134 K C 0.302 176.824 176.600 -0.130 0.000 0.955 134 K CA -0.445 55.780 56.287 -0.104 0.000 0.855 134 K CB 1.614 34.061 32.500 -0.089 0.000 1.101 134 K HN 0.648 nan 8.250 nan 0.000 0.434 135 T N -1.856 112.606 114.554 -0.154 0.000 2.813 135 T HA 0.029 4.380 4.350 0.001 0.000 0.297 135 T C 1.557 176.129 174.700 -0.213 0.000 1.036 135 T CA -0.837 61.166 62.100 -0.161 0.000 1.044 135 T CB 0.731 69.509 68.868 -0.150 0.000 0.993 135 T HN 0.202 nan 8.240 nan 0.000 0.535 136 V N 1.823 121.579 119.914 -0.263 0.000 2.250 136 V HA -0.182 3.939 4.120 0.001 0.000 0.250 136 V C 2.564 178.267 176.094 -0.652 0.000 1.060 136 V CA 2.225 64.210 62.300 -0.526 0.000 1.030 136 V CB -1.172 30.381 31.823 -0.451 0.000 0.643 136 V HN 0.853 nan 8.190 nan 0.000 0.445 137 L N 0.235 121.298 121.223 -0.266 0.000 2.012 137 L HA -0.228 4.113 4.340 0.001 0.000 0.210 137 L C 2.477 179.344 176.870 -0.004 0.000 1.073 137 L CA 2.583 57.420 54.840 -0.004 0.000 0.748 137 L CB -0.718 41.489 42.059 0.247 0.000 0.891 137 L HN 0.472 nan 8.230 nan 0.000 0.431 138 E N -0.971 119.180 120.200 -0.082 0.000 2.110 138 E HA -0.236 4.115 4.350 0.001 0.000 0.193 138 E C 1.902 178.486 176.600 -0.026 0.000 0.988 138 E CA 1.127 57.495 56.400 -0.054 0.000 0.804 138 E CB -0.043 29.583 29.700 -0.123 0.000 0.745 138 E HN 0.562 nan 8.360 nan 0.000 0.458 139 N N 0.049 118.680 118.700 -0.114 0.000 2.104 139 N HA -0.156 4.585 4.740 0.001 0.000 0.190 139 N C 1.554 177.118 175.510 0.091 0.000 1.024 139 N CA 1.004 54.012 53.050 -0.070 0.000 0.853 139 N CB -0.375 38.014 38.487 -0.163 0.000 1.008 139 N HN 0.195 nan 8.380 nan 0.000 0.424 140 F N 0.987 120.941 119.950 0.006 0.000 2.171 140 F HA -0.041 4.487 4.527 0.001 0.000 0.300 140 F C 2.429 178.263 175.800 0.057 0.000 1.090 140 F CA 0.151 58.159 58.000 0.013 0.000 1.293 140 F CB -1.123 37.855 39.000 -0.036 0.000 1.013 140 F HN -0.181 nan 8.300 nan 0.000 0.486 141 V N 0.030 120.106 119.914 0.269 0.000 2.307 141 V HA -0.247 3.873 4.120 0.001 0.000 0.245 141 V C 2.120 178.304 176.094 0.150 0.000 1.045 141 V CA 1.886 64.309 62.300 0.206 0.000 1.024 141 V CB -0.602 31.344 31.823 0.204 0.000 0.651 141 V HN 0.301 nan 8.190 nan 0.000 0.449 142 E N -0.242 120.033 120.200 0.125 0.000 2.274 142 E HA -0.142 4.209 4.350 0.001 0.000 0.194 142 E C 1.810 178.462 176.600 0.087 0.000 0.996 142 E CA 0.614 57.070 56.400 0.092 0.000 0.840 142 E CB -0.061 29.680 29.700 0.068 0.000 0.772 142 E HN 0.609 nan 8.360 nan 0.000 0.491 143 E N 0.925 121.192 120.200 0.112 0.000 2.512 143 E HA -0.046 4.305 4.350 0.001 0.000 0.195 143 E C -0.032 176.608 176.600 0.066 0.000 1.083 143 E CA 0.039 56.495 56.400 0.094 0.000 0.873 143 E CB -0.109 29.667 29.700 0.128 0.000 0.897 143 E HN 0.213 nan 8.360 nan 0.000 0.514 144 N N 0.208 118.952 118.700 0.073 0.000 2.741 144 N HA -0.209 4.532 4.740 0.001 0.000 0.250 144 N C 0.754 176.272 175.510 0.014 0.000 1.115 144 N CA 0.578 53.654 53.050 0.044 0.000 0.724 144 N CB -1.588 36.909 38.487 0.016 0.000 1.090 144 N HN 0.299 nan 8.380 nan 0.000 0.558 145 L N -0.514 120.743 121.223 0.056 0.000 2.202 145 L HA 0.237 4.577 4.340 0.001 0.000 0.205 145 L C 1.489 178.429 176.870 0.116 0.000 1.083 145 L CA 0.952 55.812 54.840 0.033 0.000 0.790 145 L CB -0.049 42.068 42.059 0.095 0.000 0.942 145 L HN 0.307 nan 8.230 nan 0.000 0.452 149 P HA 0.381 nan 4.420 nan 0.000 0.230 149 P C -0.698 176.843 177.300 0.401 0.000 1.791 149 P CA 0.225 63.553 63.100 0.380 0.000 1.020 149 P CB -0.292 31.687 31.700 0.464 0.000 1.977 150 V N -0.730 119.394 119.914 0.349 0.000 3.077 150 V HA 0.810 4.931 4.120 0.001 0.000 0.299 150 V C -0.932 175.315 176.094 0.254 0.000 1.276 150 V CA -1.399 61.037 62.300 0.227 0.000 0.993 150 V CB 1.889 33.797 31.823 0.140 0.000 1.076 150 V HN 0.195 nan 8.190 nan 0.000 0.434 151 F N 0.672 120.653 119.950 0.051 0.000 2.664 151 F HA 1.021 5.549 4.527 0.002 0.000 0.317 151 F C -0.237 175.503 175.800 -0.100 0.000 1.108 151 F CA -0.299 57.616 58.000 -0.141 0.000 0.957 151 F CB 1.674 40.392 39.000 -0.470 0.000 1.365 151 F HN 0.908 nan 8.300 nan 0.000 0.475 152 S N 0.689 116.424 115.700 0.059 0.000 2.627 152 S HA 0.875 5.346 4.470 0.001 0.000 0.283 152 S C -1.398 173.166 174.600 -0.060 0.000 1.127 152 S CA -0.802 57.398 58.200 0.001 0.000 0.863 152 S CB 2.061 65.269 63.200 0.013 0.000 1.121 152 S HN 0.793 nan 8.310 nan 0.000 0.479 153 I N 1.751 122.216 120.570 -0.176 0.000 2.619 153 I HA 0.524 4.694 4.170 0.001 0.000 0.292 153 I C -0.964 174.983 176.117 -0.282 0.000 1.100 153 I CA -0.647 60.571 61.300 -0.137 0.000 1.043 153 I CB 2.369 40.417 38.000 0.079 0.000 1.239 153 I HN 1.076 nan 8.210 nan 0.000 0.420 154 H N 2.979 121.864 119.070 -0.309 0.000 2.946 154 H HA 0.672 5.228 4.556 0.001 0.000 0.365 154 H C -1.561 173.723 175.328 -0.074 0.000 1.197 154 H CA -0.751 55.164 56.048 -0.223 0.000 1.131 154 H CB 2.129 31.750 29.762 -0.234 0.000 1.849 154 H HN 0.569 nan 8.280 nan 0.000 0.555 155 H N 0.613 119.521 119.070 -0.270 0.000 3.064 155 H HA 0.661 5.218 4.556 0.001 0.000 0.352 155 H C -1.827 173.329 175.328 -0.285 0.000 1.260 155 H CA -0.438 55.415 56.048 -0.325 0.000 1.160 155 H CB 2.275 31.900 29.762 -0.228 0.000 1.879 155 H HN 1.044 nan 8.280 nan 0.000 0.544 156 A N 3.295 125.799 122.820 -0.526 0.000 2.589 156 A HA 0.526 4.846 4.320 0.001 0.000 0.296 156 A C -1.204 175.885 177.584 -0.826 0.000 1.062 156 A CA -0.784 50.832 52.037 -0.702 0.000 0.686 156 A CB 1.789 20.241 19.000 -0.912 0.000 1.282 156 A HN 0.652 nan 8.150 nan 0.000 0.404 157 R N 1.155 121.162 120.500 -0.822 0.000 2.346 157 R HA 0.607 4.948 4.340 0.001 0.000 0.311 157 R C -0.624 175.294 176.300 -0.637 0.000 0.983 157 R CA -0.221 55.477 56.100 -0.671 0.000 0.880 157 R CB 0.789 30.752 30.300 -0.561 0.000 1.100 157 R HN 0.703 nan 8.270 nan 0.000 0.453 158 F N 0.010 119.824 119.950 -0.227 0.000 2.484 158 F HA 0.211 4.739 4.527 0.001 0.000 0.268 158 F C 2.323 178.079 175.800 -0.073 0.000 0.965 158 F CA 0.304 58.215 58.000 -0.149 0.000 1.119 158 F CB -0.380 38.527 39.000 -0.155 0.000 1.153 158 F HN 0.679 nan 8.300 nan 0.000 0.689 159 G N 0.284 109.150 108.800 0.111 0.000 2.848 159 G HA2 -0.016 3.945 3.960 0.001 0.000 0.208 159 G HA3 -0.016 3.945 3.960 0.001 0.000 0.208 159 G C 0.447 175.440 174.900 0.155 0.000 1.152 159 G CA 0.130 45.295 45.100 0.108 0.000 0.789 159 G HN 0.057 nan 8.290 nan 0.000 0.531 160 E N 0.157 120.477 120.200 0.200 0.000 2.373 160 E HA 0.217 4.568 4.350 0.001 0.000 0.263 160 E C -0.848 175.930 176.600 0.295 0.000 1.073 160 E CA -0.089 56.475 56.400 0.273 0.000 0.894 160 E CB 1.057 30.922 29.700 0.275 0.000 1.008 160 E HN 0.497 nan 8.360 nan 0.000 0.420 161 H N 2.290 121.436 119.070 0.128 0.000 3.275 161 H HA 0.338 4.895 4.556 0.001 0.000 0.326 161 H C -1.393 173.847 175.328 -0.147 0.000 1.096 161 H CA -0.550 55.445 56.048 -0.089 0.000 1.579 161 H CB 0.178 29.939 29.762 -0.003 0.000 1.834 161 H HN 0.407 nan 8.280 nan 0.000 0.510 162 F N 2.273 122.101 119.950 -0.203 0.000 2.831 162 F HA 0.834 5.361 4.527 0.001 0.000 0.318 162 F C -0.427 174.898 175.800 -0.791 0.000 1.174 162 F CA -0.154 57.490 58.000 -0.593 0.000 0.918 162 F CB 0.785 39.614 39.000 -0.286 0.000 1.364 162 F HN 0.543 nan 8.300 nan 0.000 0.475 163 G N -0.355 108.212 108.800 -0.387 0.000 2.588 163 G HA2 0.583 4.544 3.960 0.001 0.000 0.281 163 G HA3 0.583 4.544 3.960 0.001 0.000 0.281 163 G C -2.190 172.429 174.900 -0.469 0.000 1.223 163 G CA -0.831 43.987 45.100 -0.471 0.000 0.871 163 G HN 0.786 nan 8.290 nan 0.000 0.492 164 E N -0.779 119.059 120.200 -0.602 0.000 2.331 164 E HA 0.460 4.811 4.350 0.001 0.000 0.275 164 E C -1.334 175.109 176.600 -0.261 0.000 0.895 164 E CA -0.647 55.580 56.400 -0.288 0.000 0.753 164 E CB 3.234 32.940 29.700 0.010 0.000 1.216 164 E HN 0.493 nan 8.360 nan 0.000 0.434 165 I N 3.323 123.742 120.570 -0.251 0.000 2.353 165 I HA 0.397 4.567 4.170 0.001 0.000 0.293 165 I C -1.118 174.820 176.117 -0.298 0.000 0.992 165 I CA -0.558 60.516 61.300 -0.376 0.000 1.268 165 I CB 0.466 38.031 38.000 -0.724 0.000 1.387 165 I HN 0.480 nan 8.210 nan 0.000 0.478 166 I N 8.067 128.472 120.570 -0.274 0.000 2.411 166 I HA 0.287 4.457 4.170 0.001 0.000 0.284 166 I C -0.980 175.042 176.117 -0.157 0.000 1.012 166 I CA -0.401 60.804 61.300 -0.158 0.000 1.119 166 I CB 1.091 39.059 38.000 -0.053 0.000 1.261 166 I HN 0.414 nan 8.210 nan 0.000 0.448 167 F N 3.700 123.629 119.950 -0.036 0.000 2.385 167 F HA 0.573 5.101 4.527 0.001 0.000 0.336 167 F C 1.342 177.176 175.800 0.056 0.000 1.100 167 F CA 0.398 58.439 58.000 0.068 0.000 1.116 167 F CB 1.693 40.720 39.000 0.046 0.000 1.166 167 F HN 0.692 nan 8.300 nan 0.000 0.511 168 G N 1.107 110.085 108.800 0.296 0.000 2.218 168 G HA2 0.196 4.157 3.960 0.001 0.000 0.216 168 G HA3 0.196 4.157 3.960 0.001 0.000 0.216 168 G C 0.168 175.142 174.900 0.123 0.000 0.994 168 G CA -0.244 44.983 45.100 0.211 0.000 0.637 168 G HN 1.533 nan 8.290 nan 0.000 0.505 169 G N -1.341 107.498 108.800 0.065 0.000 2.344 169 G HA2 0.573 4.534 3.960 0.001 0.000 0.282 169 G HA3 0.573 4.534 3.960 0.001 0.000 0.282 169 G C -1.007 173.822 174.900 -0.117 0.000 1.281 169 G CA 0.591 45.681 45.100 -0.017 0.000 0.877 169 G HN 1.203 nan 8.290 nan 0.000 0.494 170 S N 0.224 115.706 115.700 -0.364 0.000 2.472 170 S HA 0.556 5.027 4.470 0.001 0.000 0.303 170 S C -1.209 172.832 174.600 -0.932 0.000 1.099 170 S CA -0.412 57.416 58.200 -0.620 0.000 1.077 170 S CB 1.767 64.270 63.200 -1.162 0.000 1.031 170 S HN 0.582 nan 8.310 nan 0.000 0.487 171 D N 1.673 121.782 120.400 -0.484 0.000 2.441 171 D HA 0.206 4.847 4.640 0.001 0.000 0.221 171 D C 0.053 176.084 176.300 -0.449 0.000 1.156 171 D CA -0.627 53.194 54.000 -0.297 0.000 0.896 171 D CB 0.214 41.151 40.800 0.227 0.000 1.028 171 D HN 0.619 nan 8.370 nan 0.000 0.509 172 W N 3.151 124.321 121.300 -0.217 0.000 2.538 172 W HA -0.077 4.583 4.660 0.001 0.000 0.254 172 W C 2.221 178.589 176.519 -0.251 0.000 1.249 172 W CA 0.031 57.202 57.345 -0.290 0.000 1.253 172 W CB 0.007 29.330 29.460 -0.228 0.000 1.130 172 W HN 0.448 nan 8.180 nan 0.000 0.618 173 K N -0.240 120.090 120.400 -0.118 0.000 2.362 173 K HA -0.153 4.167 4.320 0.001 0.000 0.200 173 K C 0.889 177.298 176.600 -0.318 0.000 1.046 173 K CA 1.251 57.395 56.287 -0.238 0.000 0.952 173 K CB -0.706 31.587 32.500 -0.345 0.000 0.753 173 K HN 0.267 nan 8.250 nan 0.000 0.466 174 Y N 0.785 120.997 120.300 -0.146 0.000 2.458 174 Y HA 0.213 4.763 4.550 0.001 0.000 0.256 174 Y C 0.117 175.938 175.900 -0.133 0.000 1.159 174 Y CA -0.917 57.085 58.100 -0.163 0.000 1.261 174 Y CB 1.112 39.410 38.460 -0.270 0.000 1.119 174 Y HN -0.184 nan 8.280 nan 0.000 0.524 175 V N 0.779 120.681 119.914 -0.020 0.000 2.435 175 V HA 0.170 4.291 4.120 0.001 0.000 0.290 175 V C -0.828 175.317 176.094 0.085 0.000 1.030 175 V CA -0.884 61.446 62.300 0.050 0.000 0.881 175 V CB 1.751 33.615 31.823 0.069 0.000 0.983 175 V HN 0.000 nan 8.190 nan 0.000 0.445 176 D N 3.368 123.835 120.400 0.113 0.000 2.473 176 D HA 0.582 5.223 4.640 0.001 0.000 0.226 176 D C 0.474 176.826 176.300 0.086 0.000 1.089 176 D CA 1.261 55.310 54.000 0.080 0.000 0.883 176 D CB 0.741 41.587 40.800 0.076 0.000 1.029 176 D HN 0.955 nan 8.370 nan 0.000 0.517 177 G N 3.242 112.072 108.800 0.050 0.000 2.484 177 G HA2 -0.208 3.752 3.960 0.001 0.000 0.225 177 G HA3 -0.208 3.752 3.960 0.001 0.000 0.225 177 G C -0.195 174.734 174.900 0.048 0.000 1.250 177 G CA -0.312 44.807 45.100 0.033 0.000 0.926 177 G HN 0.613 nan 8.290 nan 0.000 0.581 178 E N -0.292 119.940 120.200 0.053 0.000 2.392 178 E HA 0.414 4.765 4.350 0.001 0.000 0.264 178 E C -0.802 175.912 176.600 0.191 0.000 1.024 178 E CA -0.384 56.056 56.400 0.066 0.000 0.903 178 E CB 0.295 30.012 29.700 0.029 0.000 0.963 178 E HN 0.366 nan 8.360 nan 0.000 0.432 179 F N 2.364 122.270 119.950 -0.074 0.000 2.420 179 F HA 0.243 4.770 4.527 0.001 0.000 0.342 179 F C -0.169 175.484 175.800 -0.245 0.000 1.113 179 F CA -0.521 57.405 58.000 -0.124 0.000 1.059 179 F CB 1.661 40.566 39.000 -0.158 0.000 1.128 179 F HN 0.275 nan 8.300 nan 0.000 0.475 180 T N 4.838 119.145 114.554 -0.412 0.000 2.794 180 T HA 0.378 4.729 4.350 0.001 0.000 0.280 180 T C -1.204 173.198 174.700 -0.496 0.000 0.987 180 T CA -0.307 61.642 62.100 -0.251 0.000 0.993 180 T CB 0.618 69.542 68.868 0.093 0.000 0.939 180 T HN 0.259 nan 8.240 nan 0.000 0.449 181 Y N 1.400 121.675 120.300 -0.042 0.000 2.446 181 Y HA 0.639 5.190 4.550 0.001 0.000 0.338 181 Y C 0.199 176.064 175.900 -0.058 0.000 1.055 181 Y CA -1.069 56.973 58.100 -0.096 0.000 1.101 181 Y CB 1.574 40.020 38.460 -0.024 0.000 1.221 181 Y HN 0.460 nan 8.280 nan 0.000 0.460 182 V N 0.206 120.154 119.914 0.056 0.000 2.841 182 V HA 0.678 4.798 4.120 0.001 0.000 0.310 182 V C -2.969 173.165 176.094 0.066 0.000 1.090 182 V CA -2.851 59.486 62.300 0.061 0.000 0.930 182 V CB 1.945 33.795 31.823 0.045 0.000 1.014 182 V HN 0.510 nan 8.190 nan 0.000 0.425 183 P HA 0.350 nan 4.420 nan 0.000 0.275 183 P C -0.244 177.137 177.300 0.134 0.000 1.228 183 P CA -0.278 62.873 63.100 0.084 0.000 0.786 183 P CB 0.909 32.646 31.700 0.062 0.000 0.927 184 L N 2.214 123.517 121.223 0.134 0.000 2.461 184 L HA 0.009 4.350 4.340 0.001 0.000 0.272 184 L C 2.154 179.095 176.870 0.119 0.000 1.197 184 L CA -0.426 54.520 54.840 0.177 0.000 0.836 184 L CB 0.196 42.366 42.059 0.185 0.000 1.105 184 L HN 0.193 nan 8.230 nan 0.000 0.477 185 V N 2.046 122.029 119.914 0.116 0.000 2.343 185 V HA -0.071 4.049 4.120 0.001 0.000 0.247 185 V C 1.069 177.188 176.094 0.041 0.000 1.051 185 V CA 1.884 64.221 62.300 0.061 0.000 1.036 185 V CB -0.519 31.321 31.823 0.028 0.000 0.654 185 V HN 1.009 nan 8.190 nan 0.000 0.451 186 G N -1.886 106.944 108.800 0.050 0.000 2.606 186 G HA2 0.353 4.314 3.960 0.001 0.000 0.300 186 G HA3 0.353 4.314 3.960 0.001 0.000 0.300 186 G C -0.832 174.105 174.900 0.062 0.000 1.360 186 G CA -0.038 45.084 45.100 0.037 0.000 0.783 186 G HN -0.034 nan 8.290 nan 0.000 0.484 187 D N -0.121 120.325 120.400 0.075 0.000 2.347 187 D HA 0.014 4.655 4.640 0.001 0.000 0.215 187 D C 1.589 178.001 176.300 0.186 0.000 0.976 187 D CA 1.130 55.246 54.000 0.194 0.000 0.884 187 D CB 0.311 41.238 40.800 0.211 0.000 0.915 187 D HN 0.510 nan 8.370 nan 0.000 0.526 188 D N -0.482 119.953 120.400 0.058 0.000 2.339 188 D HA -0.023 4.618 4.640 0.001 0.000 0.217 188 D C 0.441 176.693 176.300 -0.080 0.000 1.050 188 D CA 0.037 54.027 54.000 -0.017 0.000 0.856 188 D CB 0.148 40.941 40.800 -0.012 0.000 0.922 188 D HN 0.089 nan 8.370 nan 0.000 0.518 189 S N -1.809 113.846 115.700 -0.075 0.000 2.643 189 S HA 0.397 4.868 4.470 0.001 0.000 0.270 189 S C -1.167 173.417 174.600 -0.027 0.000 1.166 189 S CA -1.115 57.020 58.200 -0.107 0.000 0.815 189 S CB -0.255 62.939 63.200 -0.011 0.000 1.139 189 S HN 0.142 nan 8.310 nan 0.000 0.472 190 W N 1.354 122.777 121.300 0.206 0.000 3.391 190 W HA 0.375 5.035 4.660 0.000 0.000 0.372 190 W C 0.696 177.358 176.519 0.238 0.000 1.171 190 W CA -0.846 56.651 57.345 0.255 0.000 1.862 190 W CB 0.131 29.819 29.460 0.380 0.000 1.048 190 W HN 0.283 nan 8.180 nan 0.000 0.726 191 K N 1.333 121.899 120.400 0.277 0.000 2.382 191 K HA 0.235 4.556 4.320 0.001 0.000 0.275 191 K C -0.359 176.367 176.600 0.210 0.000 1.009 191 K CA -0.019 56.325 56.287 0.096 0.000 0.970 191 K CB 0.340 32.766 32.500 -0.123 0.000 0.934 191 K HN -0.012 nan 8.250 nan 0.000 0.479 192 F N -1.038 118.937 119.950 0.042 0.000 2.629 192 F HA 0.551 5.078 4.527 -0.000 0.000 0.316 192 F C -0.567 175.251 175.800 0.031 0.000 1.081 192 F CA -1.536 56.492 58.000 0.047 0.000 0.954 192 F CB 1.004 40.045 39.000 0.068 0.000 1.337 192 F HN 0.143 nan 8.300 nan 0.000 0.474 193 R N 1.781 122.374 120.500 0.155 0.000 2.297 193 R HA 0.595 4.936 4.340 0.001 0.000 0.308 193 R C -1.003 175.381 176.300 0.140 0.000 1.029 193 R CA -0.759 55.376 56.100 0.058 0.000 0.929 193 R CB 1.434 31.777 30.300 0.072 0.000 1.046 193 R HN 0.624 nan 8.270 nan 0.000 0.461 194 L N 2.311 123.557 121.223 0.039 0.000 2.375 194 L HA 0.124 4.465 4.340 0.001 0.000 0.271 194 L C 0.743 177.643 176.870 0.050 0.000 1.107 194 L CA -0.355 54.531 54.840 0.076 0.000 0.806 194 L CB 0.992 43.062 42.059 0.019 0.000 1.146 194 L HN 0.578 nan 8.230 nan 0.000 0.447 195 D N 1.213 121.645 120.400 0.054 0.000 2.317 195 D HA 0.154 4.795 4.640 0.001 0.000 0.211 195 D C 0.748 177.031 176.300 -0.029 0.000 0.966 195 D CA 0.757 54.769 54.000 0.019 0.000 0.876 195 D CB 0.500 41.318 40.800 0.030 0.000 0.927 195 D HN 0.716 nan 8.370 nan 0.000 0.519 196 G N -1.424 107.340 108.800 -0.060 0.000 2.336 196 G HA2 0.337 4.298 3.960 0.001 0.000 0.300 196 G HA3 0.337 4.298 3.960 0.001 0.000 0.300 196 G C -1.852 172.911 174.900 -0.229 0.000 1.375 196 G CA -0.761 44.257 45.100 -0.138 0.000 0.885 196 G HN -0.046 nan 8.290 nan 0.000 0.599 197 V N 0.421 120.129 119.914 -0.344 0.000 2.735 197 V HA 0.763 4.884 4.120 0.001 0.000 0.310 197 V C -0.226 175.632 176.094 -0.392 0.000 1.061 197 V CA -0.848 61.121 62.300 -0.552 0.000 0.913 197 V CB 1.933 33.249 31.823 -0.844 0.000 1.005 197 V HN 0.831 nan 8.190 nan 0.000 0.428 198 K N 3.616 123.795 120.400 -0.368 0.000 2.435 198 K HA 0.705 5.026 4.320 0.001 0.000 0.251 198 K C -1.354 175.098 176.600 -0.248 0.000 0.954 198 K CA -0.754 55.387 56.287 -0.244 0.000 0.820 198 K CB 3.315 35.721 32.500 -0.156 0.000 1.292 198 K HN 0.626 nan 8.250 nan 0.000 0.436 199 I N 1.076 121.531 120.570 -0.191 0.000 2.465 199 I HA 0.400 4.571 4.170 0.001 0.000 0.291 199 I C 0.472 176.542 176.117 -0.078 0.000 1.014 199 I CA 0.542 61.751 61.300 -0.152 0.000 1.093 199 I CB 1.177 39.063 38.000 -0.190 0.000 1.267 199 I HN 0.902 nan 8.210 nan 0.000 0.431 200 G N 6.510 115.290 108.800 -0.033 0.000 2.591 200 G HA2 -0.307 3.654 3.960 0.001 0.000 0.298 200 G HA3 -0.307 3.654 3.960 0.001 0.000 0.298 200 G C 0.321 175.202 174.900 -0.032 0.000 1.195 200 G CA 0.592 45.681 45.100 -0.017 0.000 0.989 200 G HN 0.670 nan 8.290 nan 0.000 0.551 201 D N 1.215 121.595 120.400 -0.033 0.000 2.402 201 D HA 0.248 4.888 4.640 0.001 0.000 0.216 201 D C 0.478 176.748 176.300 -0.049 0.000 1.128 201 D CA 0.629 54.606 54.000 -0.038 0.000 0.833 201 D CB 0.279 41.063 40.800 -0.027 0.000 0.971 201 D HN 0.297 nan 8.370 nan 0.000 0.503 202 T N 0.969 115.488 114.554 -0.059 0.000 2.728 202 T HA 0.187 4.538 4.350 0.001 0.000 0.296 202 T C 0.457 175.101 174.700 -0.094 0.000 0.940 202 T CA -0.231 61.830 62.100 -0.066 0.000 1.013 202 T CB 1.512 70.345 68.868 -0.058 0.000 0.912 202 T HN -0.165 nan 8.240 nan 0.000 0.484 203 T N 3.153 117.652 114.554 -0.093 0.000 2.817 203 T HA 0.162 4.512 4.350 0.001 0.000 0.295 203 T C 1.637 176.260 174.700 -0.128 0.000 0.958 203 T CA -0.340 61.687 62.100 -0.123 0.000 1.157 203 T CB 0.426 69.230 68.868 -0.107 0.000 0.898 203 T HN 0.590 nan 8.240 nan 0.000 0.536 204 V N 0.598 120.408 119.914 -0.174 0.000 3.621 204 V HA 0.716 4.837 4.120 0.001 0.000 0.263 204 V C 0.584 176.528 176.094 -0.250 0.000 1.272 204 V CA 0.124 62.338 62.300 -0.144 0.000 1.080 204 V CB -0.341 31.409 31.823 -0.121 0.000 0.816 204 V HN 0.862 nan 8.190 nan 0.000 0.451 205 A N 1.671 124.252 122.820 -0.398 0.000 2.449 205 A HA 0.916 5.237 4.320 0.001 0.000 0.302 205 A C -3.127 174.197 177.584 -0.434 0.000 1.048 205 A CA -1.735 49.853 52.037 -0.748 0.000 0.708 205 A CB 1.609 20.222 19.000 -0.645 0.000 1.274 205 A HN 0.189 nan 8.150 nan 0.000 0.410 206 P HA 0.458 nan 4.420 nan 0.000 0.278 206 P C 0.068 177.299 177.300 -0.114 0.000 1.258 206 P CA -0.123 62.871 63.100 -0.176 0.000 0.811 206 P CB 1.006 32.645 31.700 -0.101 0.000 1.063 207 A N 0.578 123.359 122.820 -0.065 0.000 2.531 207 A HA 0.466 4.787 4.320 0.001 0.000 0.236 207 A C 0.935 178.513 177.584 -0.009 0.000 1.062 207 A CA 1.169 53.188 52.037 -0.029 0.000 0.760 207 A CB -1.534 17.458 19.000 -0.014 0.000 0.995 207 A HN 0.975 nan 8.150 nan 0.000 0.501 211 Q N 0.963 120.785 119.800 0.038 0.000 2.260 211 Q HA 0.805 5.146 4.340 0.001 0.000 0.238 211 Q C -0.267 175.654 176.000 -0.132 0.000 0.948 211 Q CA -0.845 54.894 55.803 -0.107 0.000 0.895 211 Q CB 1.569 30.221 28.738 -0.144 0.000 1.218 211 Q HN 0.843 nan 8.270 nan 0.000 0.470 212 A N 1.483 124.005 122.820 -0.496 0.000 2.587 212 A HA 0.812 5.133 4.320 0.001 0.000 0.293 212 A C -1.661 175.536 177.584 -0.645 0.000 1.087 212 A CA -0.590 51.120 52.037 -0.545 0.000 0.692 212 A CB 1.497 20.033 19.000 -0.774 0.000 1.291 212 A HN 0.704 nan 8.150 nan 0.000 0.407 213 I N 1.037 121.445 120.570 -0.269 0.000 2.722 213 I HA 0.470 4.640 4.170 0.001 0.000 0.295 213 I C -1.371 174.834 176.117 0.146 0.000 1.161 213 I CA -1.073 60.258 61.300 0.050 0.000 1.032 213 I CB 1.413 39.460 38.000 0.079 0.000 1.244 213 I HN 0.531 nan 8.210 nan 0.000 0.421 214 I N 5.525 126.280 120.570 0.309 0.000 2.452 214 I HA 0.205 4.376 4.170 0.001 0.000 0.287 214 I C -0.223 176.061 176.117 0.278 0.000 1.079 214 I CA 0.288 61.730 61.300 0.237 0.000 1.387 214 I CB 0.265 38.459 38.000 0.323 0.000 1.404 214 I HN 0.477 nan 8.210 nan 0.000 0.522 215 D N 5.100 125.590 120.400 0.149 0.000 2.454 215 D HA 0.157 4.797 4.640 0.001 0.000 0.247 215 D C 1.083 177.342 176.300 -0.068 0.000 1.129 215 D CA -0.322 53.762 54.000 0.139 0.000 0.877 215 D CB 1.227 42.172 40.800 0.242 0.000 1.082 215 D HN 0.628 nan 8.370 nan 0.000 0.537 216 T N -0.548 113.921 114.554 -0.142 0.000 3.113 216 T HA -0.105 4.246 4.350 0.001 0.000 0.263 216 T C 1.555 175.965 174.700 -0.483 0.000 1.143 216 T CA 0.842 62.629 62.100 -0.521 0.000 1.090 216 T CB -0.104 68.519 68.868 -0.408 0.000 0.922 216 T HN 0.234 nan 8.240 nan 0.000 0.521 217 S N -0.059 115.496 115.700 -0.241 0.000 2.593 217 S HA 0.243 4.714 4.470 0.001 0.000 0.217 217 S C 0.458 174.885 174.600 -0.287 0.000 0.966 217 S CA -0.552 57.455 58.200 -0.322 0.000 0.914 217 S CB -0.262 62.791 63.200 -0.244 0.000 0.776 217 S HN 0.490 nan 8.310 nan 0.000 0.523 218 K N 0.316 120.589 120.400 -0.212 0.000 2.270 218 K HA 0.675 4.996 4.320 0.001 0.000 0.255 218 K C 0.503 177.032 176.600 -0.118 0.000 0.936 218 K CA -0.115 56.090 56.287 -0.137 0.000 0.809 218 K CB 1.731 34.186 32.500 -0.075 0.000 1.131 218 K HN 0.085 nan 8.250 nan 0.000 0.427 219 A N 2.854 125.655 122.820 -0.031 0.000 2.067 219 A HA 0.024 4.345 4.320 0.001 0.000 0.217 219 A C 0.795 178.438 177.584 0.098 0.000 1.156 219 A CA 1.030 53.105 52.037 0.064 0.000 0.683 219 A CB -0.518 18.556 19.000 0.123 0.000 0.808 219 A HN 0.631 nan 8.150 nan 0.000 0.455 220 I N -4.498 116.096 120.570 0.039 0.000 3.595 220 I HA 0.600 4.771 4.170 0.001 0.000 0.289 220 I C -0.545 175.478 176.117 -0.156 0.000 1.145 220 I CA -1.839 59.503 61.300 0.071 0.000 1.071 220 I CB 0.773 38.927 38.000 0.256 0.000 1.364 220 I HN -0.082 nan 8.210 nan 0.000 0.486 221 I N 1.732 122.248 120.570 -0.091 0.000 2.378 221 I HA 0.531 4.701 4.170 0.001 0.000 0.291 221 I C -0.986 175.285 176.117 0.256 0.000 0.992 221 I CA -0.973 60.344 61.300 0.028 0.000 1.154 221 I CB 1.769 39.798 38.000 0.050 0.000 1.315 221 I HN 0.228 nan 8.210 nan 0.000 0.448 222 V N 5.174 125.252 119.914 0.274 0.000 2.483 222 V HA 0.854 4.975 4.120 0.001 0.000 0.295 222 V C 0.460 176.714 176.094 0.267 0.000 1.035 222 V CA -0.239 62.204 62.300 0.239 0.000 0.896 222 V CB 1.486 33.368 31.823 0.098 0.000 0.986 222 V HN 0.963 nan 8.190 nan 0.000 0.447 223 G N 4.381 113.228 108.800 0.078 0.000 2.687 223 G HA2 0.667 4.628 3.960 0.001 0.000 0.291 223 G HA3 0.667 4.628 3.960 0.001 0.000 0.291 223 G C -3.393 171.291 174.900 -0.360 0.000 1.420 223 G CA -1.545 43.298 45.100 -0.430 0.000 0.796 223 G HN 0.467 nan 8.290 nan 0.000 0.485 224 P HA 0.099 nan 4.420 nan 0.000 0.265 224 P C 0.790 177.897 177.300 -0.321 0.000 1.193 224 P CA -0.092 62.754 63.100 -0.425 0.000 0.765 224 P CB 1.183 32.483 31.700 -0.668 0.000 0.823 225 K N 3.992 124.244 120.400 -0.246 0.000 2.113 225 K HA -0.245 4.076 4.320 0.001 0.000 0.208 225 K C 1.586 178.095 176.600 -0.151 0.000 1.047 225 K CA 2.027 58.219 56.287 -0.157 0.000 0.928 225 K CB -0.612 31.797 32.500 -0.151 0.000 0.716 225 K HN 0.417 nan 8.250 nan 0.000 0.446 226 A N -0.163 122.494 122.820 -0.272 0.000 2.121 226 A HA -0.084 4.237 4.320 0.001 0.000 0.218 226 A C 1.256 178.842 177.584 0.003 0.000 1.154 226 A CA 0.892 52.811 52.037 -0.198 0.000 0.679 226 A CB -0.419 18.398 19.000 -0.304 0.000 0.795 226 A HN 0.467 nan 8.150 nan 0.000 0.458 227 Y N -1.909 118.368 120.300 -0.039 0.000 2.500 227 Y HA 0.138 4.688 4.550 0.001 0.000 0.284 227 Y C 2.378 178.292 175.900 0.024 0.000 1.118 227 Y CA -0.042 58.064 58.100 0.010 0.000 1.241 227 Y CB -0.632 37.873 38.460 0.074 0.000 1.171 227 Y HN 0.053 nan 8.280 nan 0.000 0.540 228 V N 0.457 120.470 119.914 0.164 0.000 2.446 228 V HA -0.174 3.947 4.120 0.001 0.000 0.244 228 V C 1.888 178.021 176.094 0.064 0.000 1.039 228 V CA 1.434 63.811 62.300 0.128 0.000 1.045 228 V CB -0.468 31.459 31.823 0.174 0.000 0.681 228 V HN 0.322 nan 8.190 nan 0.000 0.459 229 N N 0.475 119.201 118.700 0.043 0.000 2.094 229 N HA -0.131 4.609 4.740 0.001 0.000 0.191 229 N C -0.532 174.989 175.510 0.019 0.000 1.023 229 N CA 1.838 54.905 53.050 0.029 0.000 0.857 229 N CB -1.662 36.831 38.487 0.009 0.000 1.013 229 N HN 0.384 nan 8.380 nan 0.000 0.426 230 P HA -0.021 nan 4.420 nan 0.000 0.218 230 P C 1.548 178.826 177.300 -0.037 0.000 1.149 230 P CA 0.758 63.856 63.100 -0.004 0.000 0.817 230 P CB 0.085 31.787 31.700 0.003 0.000 0.785 231 I N -0.587 119.937 120.570 -0.078 0.000 2.142 231 I HA -0.257 3.914 4.170 0.001 0.000 0.240 231 I C 1.974 178.051 176.117 -0.067 0.000 1.078 231 I CA 1.463 62.666 61.300 -0.161 0.000 1.343 231 I CB -0.609 37.162 38.000 -0.381 0.000 1.046 231 I HN -0.054 nan 8.210 nan 0.000 0.405 232 N N 0.345 119.045 118.700 -0.000 0.000 2.188 232 N HA -0.155 4.585 4.740 0.001 0.000 0.184 232 N C 1.788 177.330 175.510 0.054 0.000 1.018 232 N CA 0.940 54.030 53.050 0.067 0.000 0.858 232 N CB -0.257 38.295 38.487 0.109 0.000 0.989 232 N HN 0.305 nan 8.380 nan 0.000 0.426 233 E N 1.188 121.407 120.200 0.031 0.000 2.031 233 E HA -0.076 4.275 4.350 0.001 0.000 0.193 233 E C 1.860 178.473 176.600 0.022 0.000 0.994 233 E CA 0.928 57.343 56.400 0.025 0.000 0.800 233 E CB -0.276 29.433 29.700 0.015 0.000 0.752 233 E HN 0.290 nan 8.360 nan 0.000 0.447 234 A N 1.576 124.401 122.820 0.008 0.000 1.940 234 A HA -0.181 4.139 4.320 0.001 0.000 0.219 234 A C 2.229 179.829 177.584 0.026 0.000 1.176 234 A CA 1.742 53.782 52.037 0.006 0.000 0.631 234 A CB -0.814 18.176 19.000 -0.017 0.000 0.814 234 A HN 0.434 nan 8.150 nan 0.000 0.446 235 I N -4.899 115.699 120.570 0.046 0.000 3.578 235 I HA 0.433 4.604 4.170 0.001 0.000 0.295 235 I C 1.223 177.382 176.117 0.071 0.000 1.280 235 I CA 0.752 62.099 61.300 0.078 0.000 1.347 235 I CB -0.124 37.961 38.000 0.143 0.000 1.051 235 I HN 0.400 nan 8.210 nan 0.000 0.460 236 G N 1.280 110.116 108.800 0.059 0.000 2.131 236 G HA2 -0.218 3.743 3.960 0.001 0.000 0.223 236 G HA3 -0.218 3.743 3.960 0.001 0.000 0.223 236 G C 0.203 175.140 174.900 0.061 0.000 0.990 236 G CA -0.084 45.046 45.100 0.051 0.000 0.671 236 G HN 0.497 nan 8.290 nan 0.000 0.521 237 C N -0.072 119.275 119.300 0.079 0.000 2.657 237 C HA 0.554 5.015 4.460 0.001 0.000 0.404 237 C C 1.108 176.141 174.990 0.072 0.000 1.291 237 C CA -0.351 58.721 59.018 0.090 0.000 2.218 237 C CB 1.131 28.943 27.740 0.121 0.000 2.687 237 C HN 0.435 nan 8.230 nan 0.000 0.634 238 V N 3.538 123.494 119.914 0.070 0.000 2.407 238 V HA 0.242 4.363 4.120 0.001 0.000 0.291 238 V C -0.018 176.109 176.094 0.054 0.000 1.018 238 V CA -0.388 61.943 62.300 0.053 0.000 0.842 238 V CB 1.471 33.320 31.823 0.042 0.000 0.996 238 V HN 0.734 nan 8.190 nan 0.000 0.426 239 V N 5.767 125.710 119.914 0.048 0.000 2.585 239 V HA 0.182 4.303 4.120 0.001 0.000 0.296 239 V C 0.413 176.524 176.094 0.028 0.000 1.035 239 V CA 0.023 62.348 62.300 0.042 0.000 1.084 239 V CB 0.627 32.472 31.823 0.036 0.000 0.953 239 V HN 1.059 nan 8.190 nan 0.000 0.483 240 E N 4.489 124.702 120.200 0.021 0.000 2.256 240 E HA 0.617 4.968 4.350 0.001 0.000 0.268 240 E C -1.169 175.431 176.600 -0.000 0.000 0.877 240 E CA -1.178 55.227 56.400 0.009 0.000 0.757 240 E CB 1.899 31.602 29.700 0.005 0.000 1.183 240 E HN 0.719 nan 8.360 nan 0.000 0.418 241 K N 3.419 123.819 120.400 -0.000 0.000 2.265 241 K HA 0.346 4.666 4.320 0.001 0.000 0.267 241 K C 0.204 176.800 176.600 -0.007 0.000 0.994 241 K CA -1.172 55.113 56.287 -0.003 0.000 0.860 241 K CB 1.490 33.991 32.500 0.001 0.000 1.099 241 K HN 0.615 nan 8.250 nan 0.000 0.448 242 R N 2.211 122.693 120.500 -0.029 0.000 2.222 242 R HA -0.263 4.078 4.340 0.001 0.000 0.320 242 R C -1.246 175.032 176.300 -0.036 0.000 0.978 242 R CA 0.967 57.044 56.100 -0.040 0.000 1.007 242 R CB -0.063 30.193 30.300 -0.074 0.000 0.758 242 R HN 0.986 nan 8.270 nan 0.000 0.424 243 R N 2.305 122.788 120.500 -0.028 0.000 2.388 243 R HA 0.532 4.873 4.340 0.001 0.000 0.314 243 R C -0.318 175.973 176.300 -0.015 0.000 0.959 243 R CA -0.632 55.460 56.100 -0.014 0.000 0.851 243 R CB 0.511 30.814 30.300 0.006 0.000 1.168 243 R HN 0.666 nan 8.270 nan 0.000 0.472 244 I N -0.385 120.168 120.570 -0.028 0.000 2.892 244 I HA 0.540 4.711 4.170 0.001 0.000 0.306 244 I C -0.863 175.291 176.117 0.062 0.000 1.078 244 I CA -1.115 60.177 61.300 -0.012 0.000 1.032 244 I CB 2.398 40.275 38.000 -0.205 0.000 1.229 244 I HN 0.434 nan 8.210 nan 0.000 0.435 245 C N 3.963 123.350 119.300 0.146 0.000 2.206 245 C HA 0.388 4.849 4.460 0.001 0.000 0.324 245 C C 0.439 175.540 174.990 0.186 0.000 1.120 245 C CA -0.455 58.652 59.018 0.149 0.000 1.546 245 C CB -0.621 27.219 27.740 0.167 0.000 2.023 245 C HN 0.708 nan 8.230 nan 0.000 0.448 246 K N 2.694 123.176 120.400 0.138 0.000 2.218 246 K HA 0.633 4.953 4.320 0.001 0.000 0.276 246 K C -0.970 175.701 176.600 0.119 0.000 1.022 246 K CA -0.326 56.048 56.287 0.146 0.000 0.946 246 K CB 0.698 33.254 32.500 0.093 0.000 1.000 246 K HN 0.622 nan 8.250 nan 0.000 0.468 247 L N 3.058 124.352 121.223 0.118 0.000 2.401 247 L HA 0.333 4.674 4.340 0.001 0.000 0.266 247 L C -1.230 175.676 176.870 0.061 0.000 0.991 247 L CA -0.608 54.282 54.840 0.083 0.000 0.818 247 L CB 1.952 44.059 42.059 0.081 0.000 1.321 247 L HN 0.639 nan 8.230 nan 0.000 0.413 248 D N 2.147 122.572 120.400 0.042 0.000 2.425 248 D HA 0.062 4.702 4.640 0.001 0.000 0.247 248 D C 0.848 177.156 176.300 0.013 0.000 1.147 248 D CA 0.086 54.103 54.000 0.028 0.000 0.879 248 D CB 1.326 42.138 40.800 0.020 0.000 1.179 248 D HN 0.668 nan 8.370 nan 0.000 0.456 249 c N 1.364 119.969 118.600 0.009 0.000 2.422 249 c HA -0.150 4.421 4.570 0.001 0.000 0.279 249 c C 2.607 176.682 174.090 -0.026 0.000 1.305 249 c CA 1.125 57.447 56.329 -0.012 0.000 1.757 249 c CB -0.957 41.548 42.510 -0.008 0.000 1.962 249 c HN 0.734 nan 8.230 nan 0.000 0.499 250 S N 0.747 116.437 115.700 -0.016 0.000 2.447 250 S HA -0.117 4.353 4.470 0.001 0.000 0.233 250 S C 1.475 176.059 174.600 -0.027 0.000 1.006 250 S CA 1.042 59.230 58.200 -0.022 0.000 0.957 250 S CB -0.456 62.736 63.200 -0.012 0.000 0.773 250 S HN 0.700 nan 8.310 nan 0.000 0.507 251 K N 0.660 121.047 120.400 -0.022 0.000 2.459 251 K HA 0.293 4.614 4.320 0.001 0.000 0.193 251 K C 1.584 178.159 176.600 -0.041 0.000 1.030 251 K CA 0.270 56.545 56.287 -0.020 0.000 1.026 251 K CB -0.283 32.217 32.500 -0.001 0.000 0.809 251 K HN 0.419 nan 8.250 nan 0.000 0.504 252 I N 2.239 122.768 120.570 -0.068 0.000 2.118 252 I HA -0.255 3.916 4.170 0.001 0.000 0.241 252 I C -0.829 175.207 176.117 -0.135 0.000 1.070 252 I CA 1.480 62.707 61.300 -0.122 0.000 1.327 252 I CB -1.168 36.735 38.000 -0.162 0.000 1.034 252 I HN 0.077 nan 8.210 nan 0.000 0.405 253 P HA -0.085 nan 4.420 nan 0.000 0.230 253 P C 1.525 178.782 177.300 -0.072 0.000 1.158 253 P CA 1.310 64.346 63.100 -0.107 0.000 0.769 253 P CB -0.219 31.427 31.700 -0.091 0.000 0.807 254 S N -0.950 114.720 115.700 -0.051 0.000 2.453 254 S HA -0.022 4.449 4.470 0.001 0.000 0.231 254 S C 0.929 175.522 174.600 -0.012 0.000 1.005 254 S CA 0.165 58.349 58.200 -0.026 0.000 0.949 254 S CB -1.153 62.038 63.200 -0.014 0.000 0.774 254 S HN 0.049 nan 8.310 nan 0.000 0.510 255 L N 2.470 123.684 121.223 -0.015 0.000 2.371 255 L HA 0.466 4.807 4.340 0.001 0.000 0.272 255 L C -2.222 174.683 176.870 0.059 0.000 1.124 255 L CA -2.299 52.564 54.840 0.038 0.000 0.816 255 L CB 0.217 42.322 42.059 0.077 0.000 1.129 255 L HN 0.094 nan 8.230 nan 0.000 0.448 256 P HA 0.180 nan 4.420 nan 0.000 0.276 256 P C -1.158 176.258 177.300 0.193 0.000 1.252 256 P CA -0.623 62.534 63.100 0.095 0.000 0.802 256 P CB 0.511 32.245 31.700 0.058 0.000 1.035 257 D N -0.515 119.982 120.400 0.163 0.000 2.362 257 D HA 0.178 4.819 4.640 0.001 0.000 0.242 257 D C -0.204 176.208 176.300 0.186 0.000 1.132 257 D CA 0.063 54.213 54.000 0.250 0.000 0.907 257 D CB 0.371 41.272 40.800 0.169 0.000 1.195 257 D HN -0.068 nan 8.370 nan 0.000 0.429 258 V N 1.644 121.693 119.914 0.226 0.000 2.481 258 V HA 0.391 4.512 4.120 0.001 0.000 0.286 258 V C 0.410 176.576 176.094 0.121 0.000 1.042 258 V CA -0.236 62.064 62.300 0.000 0.000 0.928 258 V CB 1.791 33.511 31.823 -0.173 0.000 0.986 258 V HN 0.511 nan 8.190 nan 0.000 0.462 259 T N 5.000 119.527 114.554 -0.045 0.000 2.841 259 T HA 0.572 4.922 4.350 0.001 0.000 0.285 259 T C -0.817 173.795 174.700 -0.147 0.000 0.991 259 T CA -0.146 61.976 62.100 0.038 0.000 0.966 259 T CB 0.752 69.629 68.868 0.015 0.000 0.962 259 T HN 0.273 nan 8.240 nan 0.000 0.438 260 F N 2.330 122.323 119.950 0.071 0.000 2.405 260 F HA 0.465 4.992 4.527 0.001 0.000 0.355 260 F C 0.260 176.101 175.800 0.069 0.000 1.121 260 F CA -0.872 57.118 58.000 -0.016 0.000 1.112 260 F CB 1.107 40.062 39.000 -0.075 0.000 1.126 260 F HN 0.193 nan 8.300 nan 0.000 0.481 261 V N 5.996 125.979 119.914 0.116 0.000 2.364 261 V HA 0.379 4.499 4.120 0.001 0.000 0.272 261 V C 0.066 176.255 176.094 0.158 0.000 1.036 261 V CA -0.545 61.830 62.300 0.124 0.000 0.880 261 V CB 0.957 32.798 31.823 0.030 0.000 0.991 261 V HN 0.519 nan 8.190 nan 0.000 0.460 262 I N 4.378 125.087 120.570 0.231 0.000 2.439 262 I HA 0.400 4.571 4.170 0.001 0.000 0.285 262 I C 0.439 176.671 176.117 0.191 0.000 1.021 262 I CA -0.704 60.712 61.300 0.192 0.000 1.091 262 I CB 1.585 39.611 38.000 0.043 0.000 1.242 262 I HN 0.657 nan 8.210 nan 0.000 0.439 263 N N 5.142 123.927 118.700 0.142 0.000 2.699 263 N HA -0.219 4.522 4.740 0.001 0.000 0.256 263 N C 0.880 176.447 175.510 0.095 0.000 0.993 263 N CA 1.427 54.545 53.050 0.113 0.000 0.759 263 N CB -0.609 37.947 38.487 0.115 0.000 0.906 263 N HN 1.144 nan 8.380 nan 0.000 0.541 264 G N -0.872 107.974 108.800 0.078 0.000 2.179 264 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 264 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 264 G C 0.092 175.008 174.900 0.026 0.000 0.977 264 G CA 0.626 45.752 45.100 0.044 0.000 0.641 264 G HN 0.830 nan 8.290 nan 0.000 0.533 265 R N 0.501 121.030 120.500 0.049 0.000 2.460 265 R HA 0.480 4.821 4.340 0.001 0.000 0.303 265 R C -0.651 175.606 176.300 -0.071 0.000 0.968 265 R CA -0.820 55.246 56.100 -0.056 0.000 0.889 265 R CB 0.413 30.646 30.300 -0.111 0.000 1.123 265 R HN 0.087 nan 8.270 nan 0.000 0.455 266 N N 4.481 123.081 118.700 -0.166 0.000 2.402 266 N HA 0.093 4.833 4.740 0.001 0.000 0.252 266 N C -1.276 174.071 175.510 -0.271 0.000 1.118 266 N CA 0.224 53.207 53.050 -0.112 0.000 0.945 266 N CB 0.449 38.894 38.487 -0.069 0.000 1.147 266 N HN 0.383 nan 8.380 nan 0.000 0.495 267 F N 2.581 122.493 119.950 -0.062 0.000 2.406 267 F HA 0.144 4.672 4.527 0.000 0.000 0.358 267 F C 1.092 176.964 175.800 0.120 0.000 1.161 267 F CA -1.043 56.849 58.000 -0.180 0.000 1.185 267 F CB 0.127 38.890 39.000 -0.396 0.000 1.421 267 F HN 0.301 nan 8.300 nan 0.000 0.576 268 N N 4.108 122.964 118.700 0.260 0.000 2.530 268 N HA 0.381 5.122 4.740 0.001 0.000 0.277 268 N C -0.747 175.034 175.510 0.451 0.000 1.168 268 N CA -0.168 53.066 53.050 0.307 0.000 0.979 268 N CB 1.874 40.475 38.487 0.190 0.000 1.141 268 N HN 0.471 nan 8.380 nan 0.000 0.459 269 I N 0.453 121.304 120.570 0.468 0.000 2.468 269 I HA 0.088 4.259 4.170 0.001 0.000 0.284 269 I C 0.356 176.766 176.117 0.488 0.000 1.038 269 I CA -0.806 60.821 61.300 0.545 0.000 1.083 269 I CB 1.703 40.169 38.000 0.776 0.000 1.223 269 I HN 0.504 nan 8.210 nan 0.000 0.443 270 S N 3.107 118.979 115.700 0.287 0.000 2.568 270 S HA 0.025 4.496 4.470 0.001 0.000 0.282 270 S C 1.569 175.975 174.600 -0.323 0.000 1.338 270 S CA 0.177 58.371 58.200 -0.009 0.000 1.045 270 S CB 0.888 63.948 63.200 -0.234 0.000 0.873 270 S HN 0.797 nan 8.310 nan 0.000 0.516 271 S N 3.523 118.854 115.700 -0.615 0.000 2.400 271 S HA -0.271 4.200 4.470 0.001 0.000 0.232 271 S C 1.804 175.896 174.600 -0.847 0.000 1.025 271 S CA 1.498 58.950 58.200 -1.248 0.000 0.993 271 S CB -0.775 62.001 63.200 -0.706 0.000 0.808 271 S HN 0.932 nan 8.310 nan 0.000 0.478 272 Q N -0.294 119.100 119.800 -0.677 0.000 2.291 272 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 272 Q C 1.321 176.969 176.000 -0.587 0.000 0.976 272 Q CA 1.334 56.760 55.803 -0.629 0.000 0.875 272 Q CB -0.577 27.767 28.738 -0.657 0.000 0.927 272 Q HN 0.721 nan 8.270 nan 0.000 0.450 273 Y N -0.469 119.628 120.300 -0.338 0.000 2.479 273 Y HA 0.032 4.583 4.550 0.001 0.000 0.283 273 Y C 1.816 177.353 175.900 -0.605 0.000 1.109 273 Y CA -0.022 57.899 58.100 -0.298 0.000 1.239 273 Y CB -0.423 37.948 38.460 -0.149 0.000 1.108 273 Y HN 0.329 nan 8.280 nan 0.000 0.548 274 Y N -1.222 118.794 120.300 -0.473 0.000 2.517 274 Y HA 0.310 4.861 4.550 0.002 0.000 0.281 274 Y C 0.350 175.869 175.900 -0.635 0.000 1.125 274 Y CA -0.824 56.701 58.100 -0.958 0.000 1.283 274 Y CB -0.360 37.884 38.460 -0.360 0.000 1.042 274 Y HN -0.216 nan 8.280 nan 0.000 0.547 275 I N 3.587 123.897 120.570 -0.433 0.000 2.395 275 I HA 0.166 4.337 4.170 0.001 0.000 0.289 275 I C -0.237 175.664 176.117 -0.360 0.000 1.023 275 I CA -0.734 60.396 61.300 -0.282 0.000 1.350 275 I CB 0.995 38.837 38.000 -0.263 0.000 1.409 275 I HN 0.251 nan 8.210 nan 0.000 0.507 276 Q N 5.627 125.144 119.800 -0.471 0.000 2.230 276 Q HA 0.435 4.776 4.340 0.001 0.000 0.248 276 Q C -0.519 175.155 176.000 -0.543 0.000 0.915 276 Q CA -0.462 54.994 55.803 -0.577 0.000 0.900 276 Q CB 2.216 30.384 28.738 -0.950 0.000 1.229 276 Q HN 0.547 nan 8.270 nan 0.000 0.439 277 Q N 1.836 121.476 119.800 -0.265 0.000 2.285 277 Q HA 0.456 4.797 4.340 0.001 0.000 0.269 277 Q C -1.562 174.456 176.000 0.030 0.000 1.030 277 Q CA -0.391 55.355 55.803 -0.095 0.000 0.788 277 Q CB 1.252 29.947 28.738 -0.073 0.000 1.266 277 Q HN 0.555 nan 8.270 nan 0.000 0.438 278 N N 2.708 121.484 118.700 0.127 0.000 2.540 278 N HA 0.500 5.241 4.740 0.001 0.000 0.275 278 N C -0.071 175.498 175.510 0.099 0.000 1.053 278 N CA 0.423 53.555 53.050 0.136 0.000 0.876 278 N CB 1.903 40.514 38.487 0.206 0.000 1.284 278 N HN 0.930 nan 8.380 nan 0.000 0.518 279 G N 2.401 111.242 108.800 0.067 0.000 2.629 279 G HA2 -0.407 3.554 3.960 0.001 0.000 0.313 279 G HA3 -0.407 3.554 3.960 0.001 0.000 0.313 279 G C 0.393 175.319 174.900 0.045 0.000 1.217 279 G CA 0.196 45.326 45.100 0.050 0.000 0.994 279 G HN 0.568 nan 8.290 nan 0.000 0.549 280 N N 0.586 119.313 118.700 0.046 0.000 2.268 280 N HA 0.252 4.992 4.740 0.001 0.000 0.204 280 N C 0.083 175.627 175.510 0.057 0.000 1.124 280 N CA 0.213 53.287 53.050 0.040 0.000 0.838 280 N CB 0.531 39.036 38.487 0.031 0.000 0.994 280 N HN 0.449 nan 8.380 nan 0.000 0.489 281 L N 0.938 122.214 121.223 0.088 0.000 2.287 281 L HA 0.429 4.770 4.340 0.001 0.000 0.287 281 L C -0.918 176.073 176.870 0.201 0.000 1.022 281 L CA -0.493 54.428 54.840 0.135 0.000 0.814 281 L CB 0.969 43.111 42.059 0.138 0.000 1.217 281 L HN -0.074 nan 8.230 nan 0.000 0.420 282 c N 4.895 123.606 118.600 0.185 0.000 2.507 282 c HA 0.864 5.435 4.570 0.001 0.000 0.319 282 c C -0.852 173.382 174.090 0.241 0.000 1.208 282 c CA -0.653 55.745 56.329 0.115 0.000 1.619 282 c CB 0.918 43.436 42.510 0.013 0.000 2.230 282 c HN 0.843 nan 8.230 nan 0.000 0.492 283 Y N -0.269 120.055 120.300 0.040 0.000 2.656 283 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 283 Y C -0.241 175.712 175.900 0.089 0.000 1.179 283 Y CA -0.863 57.276 58.100 0.065 0.000 1.050 283 Y CB 0.542 39.040 38.460 0.063 0.000 1.308 283 Y HN 0.468 nan 8.280 nan 0.000 0.456 284 S N -0.102 115.745 115.700 0.245 0.000 2.562 284 S HA 0.368 4.839 4.470 0.001 0.000 0.281 284 S C 0.935 175.645 174.600 0.183 0.000 1.333 284 S CA 0.310 58.652 58.200 0.236 0.000 1.052 284 S CB 0.315 63.705 63.200 0.316 0.000 0.884 284 S HN 1.173 nan 8.310 nan 0.000 0.506 285 G N 3.410 112.252 108.800 0.069 0.000 3.371 285 G HA2 0.297 4.258 3.960 0.001 0.000 0.248 285 G HA3 0.297 4.258 3.960 0.001 0.000 0.248 285 G C -0.347 174.543 174.900 -0.016 0.000 1.161 285 G CA -0.305 44.816 45.100 0.035 0.000 0.796 285 G HN 0.579 nan 8.290 nan 0.000 0.539 286 F N 0.276 120.423 119.950 0.327 0.000 2.426 286 F HA 0.493 5.021 4.527 0.001 0.000 0.348 286 F C 0.322 176.258 175.800 0.227 0.000 1.124 286 F CA -0.859 57.323 58.000 0.303 0.000 1.008 286 F CB 2.130 41.274 39.000 0.241 0.000 1.139 286 F HN -0.119 nan 8.300 nan 0.000 0.452 287 Q N 5.725 125.730 119.800 0.343 0.000 2.333 287 Q HA 0.403 4.744 4.340 0.001 0.000 0.265 287 Q C -2.542 173.555 176.000 0.162 0.000 0.989 287 Q CA -2.352 53.581 55.803 0.215 0.000 0.842 287 Q CB 2.104 30.935 28.738 0.155 0.000 1.262 287 Q HN 0.218 nan 8.270 nan 0.000 0.451 288 P HA 0.122 nan 4.420 nan 0.000 0.282 288 P C -1.098 176.188 177.300 -0.022 0.000 1.249 288 P CA -0.434 62.686 63.100 0.033 0.000 0.806 288 P CB 1.090 32.800 31.700 0.016 0.000 0.984 289 C N 2.240 121.493 119.300 -0.080 0.000 2.431 289 C HA 0.675 5.136 4.460 0.001 0.000 0.321 289 C C 1.730 176.598 174.990 -0.203 0.000 1.202 289 C CA 0.068 59.017 59.018 -0.115 0.000 1.398 289 C CB 0.377 28.069 27.740 -0.080 0.000 2.047 289 C HN 0.777 nan 8.230 nan 0.000 0.465 290 G N 1.493 110.087 108.800 -0.343 0.000 2.623 290 G HA2 0.036 3.996 3.960 0.001 0.000 0.214 290 G HA3 0.036 3.996 3.960 0.001 0.000 0.214 290 G C 0.777 175.421 174.900 -0.427 0.000 1.138 290 G CA 0.518 45.354 45.100 -0.440 0.000 0.794 290 G HN 0.939 nan 8.290 nan 0.000 0.535 291 H N -1.061 117.976 119.070 -0.056 0.000 2.594 291 H HA 0.467 5.023 4.556 0.001 0.000 0.279 291 H C 0.674 175.992 175.328 -0.017 0.000 1.042 291 H CA 0.171 56.198 56.048 -0.035 0.000 1.177 291 H CB 0.787 30.530 29.762 -0.032 0.000 1.524 291 H HN 0.255 nan 8.280 nan 0.000 0.537 298 H N -0.871 118.136 119.070 -0.106 0.000 2.834 298 H HA 0.630 5.187 4.556 0.002 0.000 0.369 298 H C -1.329 173.835 175.328 -0.273 0.000 1.174 298 H CA -0.813 55.131 56.048 -0.173 0.000 1.165 298 H CB 0.919 30.545 29.762 -0.227 0.000 1.820 298 H HN -0.251 nan 8.280 nan 0.000 0.558 299 F N 0.959 120.841 119.950 -0.113 0.000 2.396 299 F HA 0.260 4.788 4.527 0.000 0.000 0.343 299 F C -0.272 175.336 175.800 -0.319 0.000 1.104 299 F CA -0.381 57.562 58.000 -0.096 0.000 1.161 299 F CB 0.658 39.685 39.000 0.045 0.000 1.146 299 F HN 0.300 nan 8.300 nan 0.000 0.522 300 F N 4.547 124.553 119.950 0.093 0.000 2.332 300 F HA 0.421 4.949 4.527 0.002 0.000 0.368 300 F C -0.035 175.758 175.800 -0.012 0.000 1.110 300 F CA -0.639 57.387 58.000 0.044 0.000 1.087 300 F CB 0.552 39.549 39.000 -0.006 0.000 1.235 300 F HN 0.170 nan 8.300 nan 0.000 0.470 301 I N 3.500 124.066 120.570 -0.007 0.000 2.297 301 I HA 0.400 4.571 4.170 0.001 0.000 0.291 301 I C 0.818 176.812 176.117 -0.204 0.000 1.033 301 I CA -0.061 61.084 61.300 -0.259 0.000 1.253 301 I CB 0.666 38.279 38.000 -0.645 0.000 1.396 301 I HN 0.721 nan 8.210 nan 0.000 0.476 302 G N 3.337 111.985 108.800 -0.253 0.000 2.782 302 G HA2 0.050 4.011 3.960 0.001 0.000 0.201 302 G HA3 0.050 4.011 3.960 0.001 0.000 0.201 302 G C 0.506 175.273 174.900 -0.222 0.000 1.374 302 G CA -0.051 44.918 45.100 -0.218 0.000 1.039 302 G HN 0.575 nan 8.290 nan 0.000 0.576 303 D N -0.632 119.682 120.400 -0.144 0.000 2.116 303 D HA -0.196 4.445 4.640 0.001 0.000 0.193 303 D C 2.211 178.599 176.300 0.147 0.000 0.998 303 D CA 2.149 56.185 54.000 0.060 0.000 0.836 303 D CB -0.286 40.638 40.800 0.207 0.000 0.951 303 D HN 0.297 nan 8.370 nan 0.000 0.449 304 F N -1.352 118.702 119.950 0.173 0.000 2.365 304 F HA 0.029 4.557 4.527 0.001 0.000 0.300 304 F C 1.934 177.855 175.800 0.202 0.000 1.090 304 F CA 0.180 58.280 58.000 0.166 0.000 1.408 304 F CB -0.836 38.254 39.000 0.149 0.000 1.060 304 F HN -0.001 nan 8.300 nan 0.000 0.534 305 F N 1.418 121.305 119.950 -0.104 0.000 2.149 305 F HA -0.036 4.492 4.527 0.001 0.000 0.294 305 F C 2.078 177.935 175.800 0.094 0.000 1.095 305 F CA 1.310 59.332 58.000 0.035 0.000 1.276 305 F CB -0.441 38.440 39.000 -0.199 0.000 1.023 305 F HN -0.154 nan 8.300 nan 0.000 0.480 306 V N 0.544 120.618 119.914 0.268 0.000 2.490 306 V HA -0.285 3.836 4.120 0.001 0.000 0.250 306 V C 1.737 177.867 176.094 0.059 0.000 1.061 306 V CA 1.983 64.406 62.300 0.205 0.000 1.064 306 V CB -0.834 31.147 31.823 0.263 0.000 0.670 306 V HN 0.295 nan 8.190 nan 0.000 0.461 307 D N -0.884 119.529 120.400 0.021 0.000 2.311 307 D HA -0.143 4.498 4.640 0.001 0.000 0.212 307 D C 1.889 177.786 176.300 -0.673 0.000 0.972 307 D CA 1.299 55.158 54.000 -0.234 0.000 0.887 307 D CB -0.126 40.529 40.800 -0.240 0.000 0.915 307 D HN 0.588 nan 8.370 nan 0.000 0.497 308 H N -2.302 116.523 119.070 -0.408 0.000 3.017 308 H HA 0.108 4.664 4.556 0.001 0.000 0.255 308 H C -0.075 174.799 175.328 -0.757 0.000 0.990 308 H CA 0.118 55.750 56.048 -0.692 0.000 1.205 308 H CB 0.823 29.984 29.762 -1.001 0.000 1.460 308 H HN 0.163 nan 8.280 nan 0.000 0.478 309 Y N 0.530 120.747 120.300 -0.140 0.000 2.447 309 Y HA 0.134 4.685 4.550 0.002 0.000 0.325 309 Y C -0.455 175.521 175.900 0.127 0.000 0.976 309 Y CA -1.150 56.911 58.100 -0.065 0.000 1.280 309 Y CB 0.587 38.772 38.460 -0.458 0.000 1.104 309 Y HN 0.022 nan 8.280 nan 0.000 0.486 310 Y N 2.656 123.110 120.300 0.258 0.000 2.916 310 Y HA -0.050 4.501 4.550 0.001 0.000 0.344 310 Y C 0.098 176.153 175.900 0.257 0.000 1.282 310 Y CA 0.734 59.003 58.100 0.283 0.000 1.604 310 Y CB 0.382 39.038 38.460 0.328 0.000 1.207 310 Y HN 0.478 nan 8.280 nan 0.000 0.561 311 S N 6.179 121.875 115.700 -0.007 0.000 2.530 311 S HA 0.204 4.675 4.470 0.001 0.000 0.322 311 S C -0.821 173.590 174.600 -0.316 0.000 1.085 311 S CA -0.940 57.141 58.200 -0.199 0.000 1.096 311 S CB 1.088 64.264 63.200 -0.039 0.000 0.988 311 S HN 0.694 nan 8.310 nan 0.000 0.466 312 E N 2.962 122.895 120.200 -0.445 0.000 2.151 312 E HA 0.386 4.737 4.350 0.001 0.000 0.275 312 E C -1.519 174.653 176.600 -0.714 0.000 0.936 312 E CA -0.614 55.621 56.400 -0.275 0.000 0.777 312 E CB 0.626 30.427 29.700 0.169 0.000 1.108 312 E HN 0.426 nan 8.360 nan 0.000 0.401 313 F N 3.989 123.405 119.950 -0.890 0.000 2.293 313 F HA 0.270 4.798 4.527 0.002 0.000 0.370 313 F C 0.424 175.699 175.800 -0.875 0.000 1.090 313 F CA -0.873 56.271 58.000 -1.426 0.000 1.133 313 F CB 0.791 38.233 39.000 -2.597 0.000 1.360 313 F HN 0.311 nan 8.300 nan 0.000 0.489 314 N N 3.714 122.304 118.700 -0.182 0.000 2.546 314 N HA 0.000 4.741 4.740 0.001 0.000 0.238 314 N C 0.584 176.344 175.510 0.417 0.000 0.984 314 N CA -0.335 52.791 53.050 0.126 0.000 0.935 314 N CB 0.584 39.118 38.487 0.078 0.000 1.122 314 N HN 0.839 nan 8.380 nan 0.000 0.510 315 W N 3.984 125.499 121.300 0.359 0.000 2.443 315 W HA -0.069 4.594 4.660 0.004 0.000 0.296 315 W C 1.351 177.975 176.519 0.176 0.000 1.202 315 W CA 0.806 58.350 57.345 0.333 0.000 1.312 315 W CB 0.268 29.914 29.460 0.310 0.000 1.120 315 W HN 0.654 nan 8.180 nan 0.000 0.536 316 E N 0.667 120.963 120.200 0.161 0.000 2.070 316 E HA -0.283 4.068 4.350 0.001 0.000 0.197 316 E C 1.377 177.900 176.600 -0.129 0.000 1.004 316 E CA 1.810 58.194 56.400 -0.026 0.000 0.805 316 E CB -0.315 29.435 29.700 0.083 0.000 0.744 316 E HN 0.111 nan 8.360 nan 0.000 0.451 317 N N 0.137 118.801 118.700 -0.059 0.000 2.280 317 N HA 0.006 4.747 4.740 0.001 0.000 0.192 317 N C -0.642 174.814 175.510 -0.089 0.000 1.109 317 N CA 0.233 53.231 53.050 -0.086 0.000 0.855 317 N CB 0.744 39.183 38.487 -0.081 0.000 0.974 317 N HN 0.044 nan 8.380 nan 0.000 0.482 318 K N 0.559 120.912 120.400 -0.079 0.000 3.244 318 K HA -0.125 4.196 4.320 0.001 0.000 0.270 318 K C -0.337 176.295 176.600 0.053 0.000 1.016 318 K CA 0.641 56.906 56.287 -0.038 0.000 0.754 318 K CB -2.677 29.733 32.500 -0.149 0.000 1.326 318 K HN 0.489 nan 8.250 nan 0.000 0.465 319 T N -2.978 111.631 114.554 0.092 0.000 2.903 319 T HA 0.739 5.089 4.350 0.001 0.000 0.299 319 T C 0.176 174.857 174.700 -0.032 0.000 1.093 319 T CA -1.269 60.861 62.100 0.050 0.000 1.002 319 T CB 2.173 71.067 68.868 0.044 0.000 1.127 319 T HN 0.008 nan 8.240 nan 0.000 0.488 320 M N 1.594 121.072 119.600 -0.203 0.000 2.409 320 M HA 0.650 5.131 4.480 0.001 0.000 0.329 320 M C 0.524 176.400 176.300 -0.707 0.000 1.180 320 M CA -0.397 54.508 55.300 -0.658 0.000 1.053 320 M CB 1.371 33.391 32.600 -0.966 0.000 1.586 320 M HN 1.108 nan 8.290 nan 0.000 0.461 321 G N 2.034 110.191 108.800 -1.071 0.000 2.638 321 G HA2 0.777 4.738 3.960 0.001 0.000 0.302 321 G HA3 0.777 4.738 3.960 0.001 0.000 0.302 321 G C -1.910 171.965 174.900 -1.708 0.000 1.365 321 G CA -0.310 44.118 45.100 -1.120 0.000 0.987 321 G HN 0.456 nan 8.290 nan 0.000 0.495 322 F N 0.282 119.503 119.950 -1.215 0.000 2.578 322 F HA 0.819 5.346 4.527 0.000 0.000 0.311 322 F C 0.566 175.985 175.800 -0.636 0.000 1.094 322 F CA -0.670 56.849 58.000 -0.803 0.000 0.923 322 F CB 2.954 41.503 39.000 -0.752 0.000 1.230 322 F HN 0.783 nan 8.300 nan 0.000 0.450 323 G N 1.023 109.937 108.800 0.190 0.000 2.692 323 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 323 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 323 G C -1.956 173.291 174.900 0.579 0.000 1.423 323 G CA -1.179 44.195 45.100 0.456 0.000 0.843 323 G HN 0.652 nan 8.290 nan 0.000 0.486 324 R N 0.795 121.572 120.500 0.461 0.000 2.347 324 R HA 0.403 4.744 4.340 0.001 0.000 0.304 324 R C -0.074 176.377 176.300 0.251 0.000 1.072 324 R CA -0.158 56.166 56.100 0.373 0.000 0.980 324 R CB 0.307 30.756 30.300 0.248 0.000 0.986 324 R HN 0.368 nan 8.270 nan 0.000 0.448 325 S N 2.715 118.517 115.700 0.170 0.000 2.565 325 S HA 0.092 4.562 4.470 0.001 0.000 0.276 325 S C -0.139 174.509 174.600 0.080 0.000 1.326 325 S CA -0.748 57.544 58.200 0.153 0.000 1.045 325 S CB 1.412 64.676 63.200 0.106 0.000 0.918 325 S HN 0.441 nan 8.310 nan 0.000 0.505 326 V N 4.304 124.278 119.914 0.101 0.000 2.644 326 V HA -0.033 4.088 4.120 0.001 0.000 0.305 326 V C 0.834 176.947 176.094 0.031 0.000 1.053 326 V CA 0.271 62.614 62.300 0.072 0.000 1.186 326 V CB -0.038 31.840 31.823 0.091 0.000 0.895 326 V HN 0.725 nan 8.190 nan 0.000 0.490 327 E N 3.142 123.349 120.200 0.011 0.000 2.398 327 E HA 0.192 4.543 4.350 0.001 0.000 0.263 327 E C 0.452 177.029 176.600 -0.039 0.000 1.046 327 E CA 0.037 56.417 56.400 -0.033 0.000 0.908 327 E CB 0.999 30.700 29.700 0.001 0.000 0.963 327 E HN 0.836 nan 8.360 nan 0.000 0.431 328 S N 0.000 115.619 115.700 -0.134 0.000 2.498 328 S HA 0.000 4.471 4.470 0.001 0.000 0.327 328 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 328 S CB 0.000 62.827 63.200 -0.621 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517