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 1y9e_1_D DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 3 T N 1.068 115.585 114.554 -0.062 0.000 2.816 3 T HA 0.756 5.188 4.350 0.136 0.000 0.282 3 T C -0.319 174.359 174.700 -0.038 0.000 0.993 3 T CA -0.451 61.619 62.100 -0.051 0.000 0.994 3 T CB 0.474 69.319 68.868 -0.039 0.000 1.025 3 T HN 0.954 nan 8.240 nan 0.000 0.529 4 L N -0.805 120.411 121.223 -0.011 0.000 2.376 4 L HA 1.001 5.423 4.340 0.136 0.000 0.258 4 L C -0.864 176.013 176.870 0.013 0.000 1.013 4 L CA -2.108 52.667 54.840 -0.108 0.000 0.822 4 L CB 0.519 42.470 42.059 -0.180 0.000 1.388 4 L HN 0.963 nan 8.230 nan 0.000 0.413 5 F N -1.905 118.062 119.950 0.028 0.000 2.817 5 F HA 0.771 5.380 4.527 0.138 0.000 0.317 5 F C -1.145 174.704 175.800 0.081 0.000 1.168 5 F CA -0.872 57.188 58.000 0.102 0.000 0.911 5 F CB 0.972 40.127 39.000 0.258 0.000 1.337 5 F HN 0.511 nan 8.300 nan 0.000 0.464 6 Q N 1.479 121.530 119.800 0.418 0.000 2.243 6 Q HA 0.790 5.212 4.340 0.136 0.000 0.252 6 Q C -0.715 175.492 176.000 0.345 0.000 0.909 6 Q CA -0.390 55.568 55.803 0.257 0.000 0.922 6 Q CB 1.590 30.419 28.738 0.153 0.000 1.215 6 Q HN 1.048 nan 8.270 nan 0.000 0.427 7 A N 2.248 125.208 122.820 0.233 0.000 2.547 7 A HA 0.536 4.938 4.320 0.136 0.000 0.297 7 A C -1.457 176.209 177.584 0.137 0.000 1.056 7 A CA -0.755 51.411 52.037 0.216 0.000 0.688 7 A CB 1.184 20.375 19.000 0.318 0.000 1.282 7 A HN 0.670 nan 8.150 nan 0.000 0.400 8 L N 1.618 122.905 121.223 0.107 0.000 2.315 8 L HA 0.461 4.883 4.340 0.136 0.000 0.283 8 L C 0.184 177.111 176.870 0.095 0.000 1.089 8 L CA 0.053 54.945 54.840 0.087 0.000 0.833 8 L CB 0.602 42.698 42.059 0.061 0.000 1.170 8 L HN 0.788 nan 8.230 nan 0.000 0.442 9 Q N 4.844 124.707 119.800 0.106 0.000 2.333 9 Q HA 0.552 4.973 4.340 0.136 0.000 0.268 9 Q C -0.834 175.247 176.000 0.135 0.000 1.007 9 Q CA -0.878 54.996 55.803 0.119 0.000 0.810 9 Q CB 1.837 30.648 28.738 0.123 0.000 1.264 9 Q HN 0.823 nan 8.270 nan 0.000 0.452 10 A N 4.968 127.881 122.820 0.155 0.000 2.438 10 A HA 0.210 4.612 4.320 0.136 0.000 0.280 10 A C -0.154 177.604 177.584 0.290 0.000 1.160 10 A CA -0.119 52.059 52.037 0.235 0.000 0.821 10 A CB -0.024 19.198 19.000 0.371 0.000 1.101 10 A HN 0.789 nan 8.150 nan 0.000 0.515 11 E N 2.107 122.419 120.200 0.188 0.000 2.281 11 E HA 0.472 4.904 4.350 0.136 0.000 0.262 11 E C -0.660 175.929 176.600 -0.019 0.000 0.933 11 E CA -1.024 55.460 56.400 0.140 0.000 0.809 11 E CB 1.551 31.327 29.700 0.126 0.000 1.242 11 E HN 0.471 nan 8.360 nan 0.000 0.418 12 K N 1.881 122.236 120.400 -0.075 0.000 2.896 12 K HA 0.076 4.478 4.320 0.136 0.000 0.210 12 K C -0.518 176.040 176.600 -0.069 0.000 1.116 12 K CA -0.288 55.889 56.287 -0.182 0.000 1.050 12 K CB -0.229 32.045 32.500 -0.376 0.000 0.812 12 K HN 0.629 nan 8.250 nan 0.000 0.462 13 N N 1.586 120.275 118.700 -0.017 0.000 1.661 13 N HA -0.260 4.562 4.740 0.136 0.000 0.331 13 N C 0.368 175.867 175.510 -0.019 0.000 1.293 13 N CA 0.481 53.527 53.050 -0.007 0.000 0.828 13 N CB -0.063 38.427 38.487 0.005 0.000 1.096 13 N HN 0.440 nan 8.380 nan 0.000 0.505 14 A N 2.878 125.688 122.820 -0.017 0.000 5.097 14 A HA -0.296 4.106 4.320 0.136 0.000 0.282 14 A C 0.269 177.834 177.584 -0.031 0.000 2.143 14 A CA 1.430 53.456 52.037 -0.019 0.000 0.716 14 A CB -1.591 17.400 19.000 -0.015 0.000 1.159 14 A HN 0.755 nan 8.150 nan 0.000 0.342 15 D N -1.422 118.956 120.400 -0.038 0.000 2.594 15 D HA 0.383 5.105 4.640 0.136 0.000 0.256 15 D C 0.395 176.653 176.300 -0.070 0.000 1.393 15 D CA 0.671 54.640 54.000 -0.051 0.000 0.797 15 D CB 0.440 41.222 40.800 -0.030 0.000 1.110 15 D HN 0.479 nan 8.370 nan 0.000 0.495 16 D N -0.652 119.703 120.400 -0.075 0.000 2.422 16 D HA 0.054 4.776 4.640 0.136 0.000 0.218 16 D C -0.381 175.854 176.300 -0.109 0.000 1.047 16 D CA 0.340 54.300 54.000 -0.067 0.000 0.885 16 D CB 0.841 41.621 40.800 -0.033 0.000 1.035 16 D HN -0.169 nan 8.370 nan 0.000 0.502 17 V N 0.924 120.738 119.914 -0.167 0.000 3.344 17 V HA -0.184 4.017 4.120 0.136 0.000 0.473 17 V C 1.025 177.039 176.094 -0.133 0.000 0.682 17 V CA 0.541 62.683 62.300 -0.263 0.000 2.007 17 V CB -1.794 29.825 31.823 -0.341 0.000 2.460 17 V HN 0.435 nan 8.190 nan 0.000 0.499 18 S N 2.526 118.172 115.700 -0.089 0.000 2.998 18 S HA 0.614 5.166 4.470 0.136 0.000 0.208 18 S C 0.566 174.974 174.600 -0.319 0.000 0.876 18 S CA 0.493 58.630 58.200 -0.105 0.000 0.836 18 S CB 1.263 64.573 63.200 0.184 0.000 0.817 18 S HN 2.146 nan 8.310 nan 0.000 0.631 19 V N 4.623 124.346 119.914 -0.318 0.000 3.316 19 V HA -0.039 4.163 4.120 0.136 0.000 0.442 19 V C -1.164 174.557 176.094 -0.621 0.000 0.680 19 V CA 0.493 62.611 62.300 -0.303 0.000 1.944 19 V CB -2.142 29.593 31.823 -0.147 0.000 2.411 19 V HN 0.909 nan 8.190 nan 0.000 0.490 20 H N 2.300 121.392 119.070 0.037 0.000 2.980 20 H HA 0.672 5.310 4.556 0.137 0.000 0.367 20 H C -0.329 175.021 175.328 0.035 0.000 1.206 20 H CA -0.867 55.198 56.048 0.029 0.000 1.126 20 H CB 2.081 31.854 29.762 0.019 0.000 1.838 20 H HN 0.332 nan 8.280 nan 0.000 0.552 21 V N 1.745 121.744 119.914 0.141 0.000 2.740 21 V HA 0.083 4.285 4.120 0.136 0.000 0.303 21 V C 0.408 176.558 176.094 0.093 0.000 1.054 21 V CA 0.503 62.864 62.300 0.101 0.000 1.106 21 V CB 0.520 32.388 31.823 0.075 0.000 0.957 21 V HN 0.651 nan 8.190 nan 0.000 0.486 22 K N 1.158 121.601 120.400 0.072 0.000 2.522 22 K HA 0.523 4.925 4.320 0.136 0.000 0.275 22 K C -0.965 175.627 176.600 -0.014 0.000 1.006 22 K CA -0.709 55.596 56.287 0.031 0.000 0.890 22 K CB 2.273 34.792 32.500 0.032 0.000 1.475 22 K HN 0.603 nan 8.250 nan 0.000 0.441 23 T N 2.281 116.797 114.554 -0.063 0.000 2.832 23 T HA 0.431 4.863 4.350 0.136 0.000 0.313 23 T C -0.120 174.432 174.700 -0.246 0.000 1.035 23 T CA -0.465 61.555 62.100 -0.133 0.000 0.950 23 T CB -0.148 68.662 68.868 -0.096 0.000 0.984 23 T HN 0.236 nan 8.240 nan 0.000 0.486 24 I N 1.388 121.665 120.570 -0.489 0.000 3.062 24 I HA 0.554 4.806 4.170 0.136 0.000 0.316 24 I C 0.680 176.291 176.117 -0.844 0.000 1.041 24 I CA -0.985 59.964 61.300 -0.584 0.000 1.069 24 I CB 1.728 39.498 38.000 -0.384 0.000 1.300 24 I HN 0.434 nan 8.210 nan 0.000 0.518 25 S N 0.147 115.545 115.700 -0.502 0.000 2.537 25 S HA 0.258 4.810 4.470 0.136 0.000 0.301 25 S C 0.867 175.411 174.600 -0.094 0.000 1.092 25 S CA -0.402 57.602 58.200 -0.325 0.000 1.048 25 S CB 1.562 64.667 63.200 -0.158 0.000 1.053 25 S HN 0.654 nan 8.310 nan 0.000 0.501 26 T N 3.015 117.646 114.554 0.128 0.000 2.594 26 T HA -0.225 4.206 4.350 0.136 0.000 0.266 26 T C 1.507 176.247 174.700 0.067 0.000 1.070 26 T CA 2.380 64.577 62.100 0.163 0.000 1.166 26 T CB -0.656 68.207 68.868 -0.007 0.000 0.862 26 T HN 0.853 nan 8.240 nan 0.000 0.436 27 E N 0.160 120.364 120.200 0.008 0.000 2.267 27 E HA -0.174 4.258 4.350 0.136 0.000 0.197 27 E C 1.303 177.907 176.600 0.007 0.000 0.998 27 E CA 1.031 57.429 56.400 -0.003 0.000 0.830 27 E CB 0.007 29.695 29.700 -0.020 0.000 0.751 27 E HN 0.424 nan 8.360 nan 0.000 0.491 28 D N -0.144 120.264 120.400 0.013 0.000 2.349 28 D HA 0.031 4.752 4.640 0.136 0.000 0.215 28 D C 0.310 176.646 176.300 0.061 0.000 1.016 28 D CA 0.189 54.202 54.000 0.021 0.000 0.870 28 D CB 0.210 41.004 40.800 -0.009 0.000 0.917 28 D HN 0.219 nan 8.370 nan 0.000 0.524 29 L N 1.779 123.062 121.223 0.099 0.000 2.452 29 L HA 0.166 4.588 4.340 0.136 0.000 0.267 29 L C -1.946 174.947 176.870 0.040 0.000 1.188 29 L CA -1.648 53.249 54.840 0.095 0.000 0.821 29 L CB -0.059 42.065 42.059 0.109 0.000 1.102 29 L HN -0.259 nan 8.230 nan 0.000 0.470 30 P HA -0.016 nan 4.420 nan 0.000 0.261 30 P C -0.688 176.598 177.300 -0.022 0.000 1.183 30 P CA 0.269 63.369 63.100 -0.001 0.000 0.761 30 P CB 0.281 31.976 31.700 -0.009 0.000 0.785 31 K N 2.804 123.188 120.400 -0.027 0.000 2.965 31 K HA 0.076 4.478 4.320 0.136 0.000 0.216 31 K C 0.040 176.611 176.600 -0.048 0.000 1.164 31 K CA 0.034 56.301 56.287 -0.032 0.000 1.153 31 K CB 0.290 32.777 32.500 -0.021 0.000 1.045 31 K HN 0.514 nan 8.250 nan 0.000 0.460 32 D N -2.225 118.133 120.400 -0.070 0.000 2.186 32 D HA -0.021 4.700 4.640 0.136 0.000 0.316 32 D C 0.942 177.165 176.300 -0.129 0.000 1.071 32 D CA -0.214 53.733 54.000 -0.088 0.000 0.869 32 D CB -0.388 40.356 40.800 -0.094 0.000 1.623 32 D HN 0.125 nan 8.370 nan 0.000 0.531 33 G N 1.200 109.912 108.800 -0.148 0.000 2.785 33 G HA2 0.326 4.368 3.960 0.136 0.000 0.256 33 G HA3 0.326 4.368 3.960 0.136 0.000 0.256 33 G C 0.044 174.849 174.900 -0.158 0.000 1.248 33 G CA -0.108 44.880 45.100 -0.187 0.000 0.914 33 G HN 0.057 nan 8.290 nan 0.000 0.580 34 V N 0.173 119.967 119.914 -0.199 0.000 2.539 34 V HA 0.318 4.520 4.120 0.136 0.000 0.292 34 V C 0.061 176.066 176.094 -0.148 0.000 1.045 34 V CA -0.621 61.565 62.300 -0.191 0.000 0.945 34 V CB 1.546 33.167 31.823 -0.336 0.000 0.993 34 V HN 0.576 nan 8.190 nan 0.000 0.464 35 L N 6.034 127.201 121.223 -0.094 0.000 2.257 35 L HA 0.525 4.947 4.340 0.136 0.000 0.290 35 L C -0.658 176.192 176.870 -0.033 0.000 1.044 35 L CA 0.258 55.071 54.840 -0.045 0.000 0.810 35 L CB 0.685 42.732 42.059 -0.020 0.000 1.193 35 L HN 0.375 nan 8.230 nan 0.000 0.425 36 I N 5.002 125.548 120.570 -0.040 0.000 2.362 36 I HA 0.286 4.538 4.170 0.136 0.000 0.289 36 I C 0.074 176.138 176.117 -0.087 0.000 0.994 36 I CA -0.753 60.501 61.300 -0.076 0.000 1.158 36 I CB 1.442 39.373 38.000 -0.115 0.000 1.315 36 I HN 0.557 nan 8.210 nan 0.000 0.451 37 K N 6.496 126.814 120.400 -0.137 0.000 2.278 37 K HA 0.303 4.705 4.320 0.136 0.000 0.289 37 K C -0.687 175.684 176.600 -0.380 0.000 1.080 37 K CA -0.329 55.669 56.287 -0.483 0.000 0.934 37 K CB 0.385 32.559 32.500 -0.543 0.000 1.093 37 K HN 0.388 nan 8.250 nan 0.000 0.459 38 V N 4.890 124.573 119.914 -0.386 0.000 2.539 38 V HA -0.098 4.104 4.120 0.136 0.000 0.300 38 V C 1.296 177.234 176.094 -0.259 0.000 1.019 38 V CA 0.883 63.033 62.300 -0.249 0.000 1.160 38 V CB 0.444 32.140 31.823 -0.211 0.000 0.901 38 V HN 1.021 nan 8.190 nan 0.000 0.481 39 A N 4.737 127.443 122.820 -0.189 0.000 1.997 39 A HA 0.276 4.678 4.320 0.136 0.000 0.212 39 A C 0.467 177.692 177.584 -0.597 0.000 1.178 39 A CA 0.792 52.628 52.037 -0.335 0.000 0.698 39 A CB 0.174 19.047 19.000 -0.212 0.000 0.842 39 A HN 0.720 nan 8.150 nan 0.000 0.458 40 Y N -2.814 117.451 120.300 -0.059 0.000 2.638 40 Y HA 0.632 5.264 4.550 0.137 0.000 0.335 40 Y C 0.047 175.935 175.900 -0.020 0.000 1.155 40 Y CA -0.582 57.500 58.100 -0.031 0.000 1.046 40 Y CB 1.643 40.095 38.460 -0.013 0.000 1.303 40 Y HN 0.008 nan 8.280 nan 0.000 0.460 41 S N -0.745 115.074 115.700 0.198 0.000 2.643 41 S HA 0.819 5.371 4.470 0.136 0.000 0.270 41 S C -0.806 173.864 174.600 0.116 0.000 1.166 41 S CA -0.338 57.931 58.200 0.116 0.000 0.815 41 S CB 1.876 65.115 63.200 0.064 0.000 1.139 41 S HN 1.033 nan 8.310 nan 0.000 0.472 42 G N 0.049 108.902 108.800 0.088 0.000 2.685 42 G HA2 0.674 4.716 3.960 0.136 0.000 0.298 42 G HA3 0.674 4.716 3.960 0.136 0.000 0.298 42 G C -0.958 173.976 174.900 0.056 0.000 1.277 42 G CA -0.808 44.334 45.100 0.070 0.000 0.986 42 G HN 0.932 nan 8.290 nan 0.000 0.487 43 I N -0.697 119.898 120.570 0.043 0.000 6.132 43 I HA -0.205 4.047 4.170 0.136 0.000 0.126 43 I C -0.302 175.838 176.117 0.038 0.000 1.821 43 I CA -0.123 61.197 61.300 0.032 0.000 2.038 43 I CB -2.046 35.963 38.000 0.015 0.000 3.442 43 I HN 0.464 nan 8.210 nan 0.000 0.169 44 N N -0.194 118.537 118.700 0.053 0.000 2.443 44 N HA 0.529 5.351 4.740 0.136 0.000 0.293 44 N C 0.997 176.580 175.510 0.121 0.000 1.159 44 N CA -0.862 52.236 53.050 0.081 0.000 0.904 44 N CB 0.752 39.292 38.487 0.088 0.000 1.214 44 N HN 0.210 nan 8.380 nan 0.000 0.513 45 Y N 1.028 121.335 120.300 0.012 0.000 1.977 45 Y HA -0.401 4.230 4.550 0.136 0.000 0.264 45 Y C 2.305 178.210 175.900 0.008 0.000 1.167 45 Y CA 1.717 59.822 58.100 0.010 0.000 1.102 45 Y CB 0.029 38.492 38.460 0.006 0.000 0.948 45 Y HN 0.538 nan 8.280 nan 0.000 0.489 46 K N -0.052 120.487 120.400 0.233 0.000 2.148 46 K HA -0.322 4.080 4.320 0.136 0.000 0.213 46 K C 1.511 178.166 176.600 0.091 0.000 1.050 46 K CA 2.182 58.532 56.287 0.104 0.000 0.932 46 K CB -0.282 32.245 32.500 0.044 0.000 0.717 46 K HN 0.407 nan 8.250 nan 0.000 0.462 47 D N -0.942 119.510 120.400 0.086 0.000 2.144 47 D HA -0.108 4.614 4.640 0.136 0.000 0.199 47 D C 1.803 178.149 176.300 0.076 0.000 0.984 47 D CA 1.311 55.351 54.000 0.067 0.000 0.834 47 D CB -0.473 40.358 40.800 0.052 0.000 0.955 47 D HN 0.466 nan 8.370 nan 0.000 0.465 48 G N 0.959 109.815 108.800 0.093 0.000 2.446 48 G HA2 -0.223 3.819 3.960 0.136 0.000 0.217 48 G HA3 -0.223 3.819 3.960 0.136 0.000 0.217 48 G C 1.767 176.733 174.900 0.109 0.000 1.168 48 G CA 0.433 45.585 45.100 0.086 0.000 0.771 48 G HN 0.271 nan 8.290 nan 0.000 0.551 49 L N 0.512 121.819 121.223 0.139 0.000 2.109 49 L HA 0.083 4.505 4.340 0.136 0.000 0.207 49 L C 3.290 180.231 176.870 0.118 0.000 1.086 49 L CA 0.790 55.703 54.840 0.122 0.000 0.760 49 L CB -0.296 41.825 42.059 0.104 0.000 0.910 49 L HN 0.290 nan 8.230 nan 0.000 0.437 50 A N 0.016 122.895 122.820 0.099 0.000 2.121 50 A HA 0.009 4.411 4.320 0.136 0.000 0.218 50 A C 1.840 179.544 177.584 0.199 0.000 1.154 50 A CA 1.346 53.434 52.037 0.086 0.000 0.679 50 A CB -0.605 18.410 19.000 0.027 0.000 0.795 50 A HN 0.414 nan 8.150 nan 0.000 0.458 51 G N -0.513 108.388 108.800 0.167 0.000 4.098 51 G HA2 0.416 4.458 3.960 0.136 0.000 0.300 51 G HA3 0.416 4.458 3.960 0.136 0.000 0.300 51 G C -0.025 174.938 174.900 0.104 0.000 1.187 51 G CA -0.061 45.142 45.100 0.171 0.000 0.964 51 G HN 0.387 nan 8.290 nan 0.000 0.559 52 K N 0.506 120.976 120.400 0.116 0.000 2.535 52 K HA 0.671 5.073 4.320 0.136 0.000 0.250 52 K C -0.181 176.464 176.600 0.075 0.000 0.948 52 K CA -0.756 55.569 56.287 0.064 0.000 0.796 52 K CB 1.991 34.530 32.500 0.064 0.000 1.216 52 K HN 0.033 nan 8.250 nan 0.000 0.432 53 A N 1.970 124.799 122.820 0.015 0.000 2.483 53 A HA 0.428 4.830 4.320 0.136 0.000 0.238 53 A C 1.241 178.849 177.584 0.040 0.000 1.070 53 A CA 0.972 53.011 52.037 0.004 0.000 0.770 53 A CB -0.487 18.481 19.000 -0.054 0.000 1.008 53 A HN 1.397 nan 8.150 nan 0.000 0.497 54 G N 0.755 109.588 108.800 0.055 0.000 2.205 54 G HA2 -0.215 3.827 3.960 0.136 0.000 0.269 54 G HA3 -0.215 3.827 3.960 0.136 0.000 0.269 54 G C 1.292 176.229 174.900 0.060 0.000 0.977 54 G CA 1.352 46.483 45.100 0.052 0.000 0.652 54 G HN 1.848 nan 8.290 nan 0.000 0.539 55 G N -0.088 108.762 108.800 0.084 0.000 2.402 55 G HA2 0.113 4.155 3.960 0.136 0.000 0.216 55 G HA3 0.113 4.155 3.960 0.136 0.000 0.216 55 G C 0.929 175.871 174.900 0.070 0.000 1.162 55 G CA 1.323 46.473 45.100 0.083 0.000 0.777 55 G HN 1.408 nan 8.290 nan 0.000 0.539 56 N N -1.954 116.801 118.700 0.091 0.000 3.049 56 N HA -0.123 4.699 4.740 0.136 0.000 0.243 56 N C 0.866 176.398 175.510 0.036 0.000 1.053 56 N CA 0.751 53.838 53.050 0.062 0.000 0.869 56 N CB -1.446 37.064 38.487 0.037 0.000 1.114 56 N HN 0.383 nan 8.380 nan 0.000 0.547 57 I N -0.930 119.660 120.570 0.034 0.000 2.834 57 I HA 0.105 4.357 4.170 0.136 0.000 0.239 57 I C 0.500 176.589 176.117 -0.046 0.000 1.073 57 I CA 0.262 61.560 61.300 -0.003 0.000 1.459 57 I CB 0.134 38.135 38.000 0.002 0.000 1.288 57 I HN -0.123 nan 8.210 nan 0.000 0.455 58 V N 2.564 122.406 119.914 -0.120 0.000 2.521 58 V HA 0.013 4.215 4.120 0.136 0.000 0.286 58 V C 1.084 177.023 176.094 -0.259 0.000 1.034 58 V CA 0.519 62.631 62.300 -0.313 0.000 1.045 58 V CB 0.782 32.152 31.823 -0.755 0.000 0.974 58 V HN 0.311 nan 8.190 nan 0.000 0.480 59 R N 2.425 122.829 120.500 -0.159 0.000 2.290 59 R HA 0.243 4.665 4.340 0.136 0.000 0.197 59 R C 0.291 176.585 176.300 -0.010 0.000 0.913 59 R CA 0.254 56.329 56.100 -0.041 0.000 1.040 59 R CB 0.488 30.785 30.300 -0.004 0.000 0.992 59 R HN 0.639 nan 8.270 nan 0.000 0.500 60 E N -0.112 120.023 120.200 -0.108 0.000 2.313 60 E HA 0.167 4.599 4.350 0.136 0.000 0.280 60 E C -1.727 174.861 176.600 -0.020 0.000 0.898 60 E CA -0.503 55.906 56.400 0.014 0.000 0.803 60 E CB 1.736 31.441 29.700 0.008 0.000 1.286 60 E HN -0.016 nan 8.360 nan 0.000 0.401 61 Y N 3.167 123.488 120.300 0.034 0.000 2.328 61 Y HA 0.426 5.058 4.550 0.138 0.000 0.337 61 Y C -1.827 174.095 175.900 0.038 0.000 0.966 61 Y CA -1.523 56.599 58.100 0.037 0.000 1.136 61 Y CB 1.807 40.288 38.460 0.036 0.000 1.170 61 Y HN 0.257 nan 8.280 nan 0.000 0.470 62 P HA 0.233 nan 4.420 nan 0.000 0.350 62 P C -1.253 176.114 177.300 0.112 0.000 1.234 62 P CA -0.148 63.049 63.100 0.162 0.000 1.237 62 P CB 0.641 32.407 31.700 0.110 0.000 2.470 63 L N 1.251 122.528 121.223 0.090 0.000 2.395 63 L HA 0.416 4.838 4.340 0.136 0.000 0.269 63 L C 0.650 177.564 176.870 0.072 0.000 1.133 63 L CA -0.881 53.984 54.840 0.042 0.000 0.812 63 L CB 0.947 42.980 42.059 -0.044 0.000 1.125 63 L HN 0.126 nan 8.230 nan 0.000 0.452 64 I N 3.492 124.105 120.570 0.072 0.000 2.416 64 I HA 0.097 4.349 4.170 0.136 0.000 0.288 64 I C 0.397 176.551 176.117 0.062 0.000 1.051 64 I CA 0.024 61.376 61.300 0.085 0.000 1.375 64 I CB 0.724 38.789 38.000 0.107 0.000 1.407 64 I HN 0.381 nan 8.210 nan 0.000 0.516 65 L N 5.676 126.936 121.223 0.061 0.000 2.479 65 L HA 0.630 5.052 4.340 0.136 0.000 0.249 65 L C 1.005 177.898 176.870 0.039 0.000 1.178 65 L CA 0.060 54.926 54.840 0.044 0.000 0.811 65 L CB 0.777 42.867 42.059 0.051 0.000 1.187 65 L HN 0.860 nan 8.230 nan 0.000 0.480 66 G N -0.531 108.287 108.800 0.030 0.000 2.570 66 G HA2 0.167 4.209 3.960 0.136 0.000 0.072 66 G HA3 0.167 4.209 3.960 0.136 0.000 0.072 66 G C 0.256 175.168 174.900 0.019 0.000 1.030 66 G CA 0.530 45.647 45.100 0.028 0.000 1.277 66 G HN 0.905 nan 8.290 nan 0.000 0.559 67 I N -2.205 118.370 120.570 0.008 0.000 4.286 67 I HA -0.201 4.051 4.170 0.136 0.000 0.080 67 I C -1.070 175.044 176.117 -0.005 0.000 0.549 67 I CA 2.074 63.364 61.300 -0.016 0.000 1.177 67 I CB -1.397 36.583 38.000 -0.032 0.000 1.045 67 I HN 0.440 nan 8.210 nan 0.000 0.171 68 D N 2.138 122.553 120.400 0.024 0.000 2.350 68 D HA 0.884 5.606 4.640 0.136 0.000 0.238 68 D C -0.275 176.047 176.300 0.036 0.000 0.989 68 D CA 0.514 54.539 54.000 0.041 0.000 0.921 68 D CB 1.885 42.736 40.800 0.084 0.000 1.297 68 D HN 0.785 nan 8.370 nan 0.000 0.490 69 A N -0.138 122.698 122.820 0.026 0.000 2.583 69 A HA 0.704 5.106 4.320 0.136 0.000 0.298 69 A C -1.831 175.749 177.584 -0.007 0.000 1.055 69 A CA -0.535 51.509 52.037 0.011 0.000 0.714 69 A CB 1.340 20.331 19.000 -0.015 0.000 1.277 69 A HN 0.634 nan 8.150 nan 0.000 0.406 70 A N 0.660 123.489 122.820 0.014 0.000 2.398 70 A HA 0.974 5.376 4.320 0.136 0.000 0.301 70 A C 0.128 177.709 177.584 -0.004 0.000 1.041 70 A CA 0.170 52.202 52.037 -0.010 0.000 0.711 70 A CB 1.373 20.393 19.000 0.033 0.000 1.240 70 A HN 2.515 nan 8.150 nan 0.000 0.420 71 G N -0.228 108.545 108.800 -0.044 0.000 2.846 71 G HA2 0.696 4.738 3.960 0.136 0.000 0.299 71 G HA3 0.696 4.738 3.960 0.136 0.000 0.299 71 G C -1.124 173.741 174.900 -0.059 0.000 1.242 71 G CA -0.265 44.794 45.100 -0.069 0.000 0.800 71 G HN 0.907 nan 8.290 nan 0.000 0.538 72 T N 0.409 114.919 114.554 -0.074 0.000 3.011 72 T HA 0.423 4.855 4.350 0.136 0.000 0.303 72 T C -0.412 174.267 174.700 -0.036 0.000 0.997 72 T CA -0.299 61.775 62.100 -0.043 0.000 1.007 72 T CB 1.768 70.614 68.868 -0.036 0.000 1.017 72 T HN 0.488 nan 8.240 nan 0.000 0.443 73 V N 3.860 123.768 119.914 -0.011 0.000 2.434 73 V HA 0.021 4.223 4.120 0.136 0.000 0.281 73 V C 0.630 176.732 176.094 0.013 0.000 1.005 73 V CA 0.088 62.384 62.300 -0.007 0.000 1.089 73 V CB 0.305 32.154 31.823 0.045 0.000 0.978 73 V HN 0.739 nan 8.190 nan 0.000 0.474 74 V N 5.882 125.805 119.914 0.015 0.000 2.096 74 V HA 0.254 4.456 4.120 0.136 0.000 0.259 74 V C 0.301 176.412 176.094 0.028 0.000 1.420 74 V CA 0.140 62.466 62.300 0.044 0.000 1.336 74 V CB -0.699 31.186 31.823 0.104 0.000 1.394 74 V HN 1.208 nan 8.190 nan 0.000 0.494 75 S N 1.498 117.213 115.700 0.025 0.000 2.913 75 S HA -0.093 4.459 4.470 0.136 0.000 0.856 75 S C -0.167 174.437 174.600 0.006 0.000 0.913 75 S CA 0.375 58.586 58.200 0.017 0.000 1.428 75 S CB -0.963 62.244 63.200 0.011 0.000 1.022 75 S HN 1.341 nan 8.310 nan 0.000 0.260 76 S N 1.309 117.019 115.700 0.017 0.000 2.556 76 S HA 0.742 5.294 4.470 0.136 0.000 0.271 76 S C 0.120 174.729 174.600 0.015 0.000 1.135 76 S CA -0.843 57.365 58.200 0.013 0.000 0.858 76 S CB 1.716 64.940 63.200 0.040 0.000 1.114 76 S HN 0.508 nan 8.310 nan 0.000 0.468 77 N N 1.137 119.838 118.700 0.001 0.000 2.325 77 N HA 0.138 4.959 4.740 0.136 0.000 0.182 77 N C -0.692 174.825 175.510 0.012 0.000 1.088 77 N CA 0.364 53.414 53.050 -0.001 0.000 0.879 77 N CB 0.036 38.512 38.487 -0.018 0.000 0.983 77 N HN 0.802 nan 8.380 nan 0.000 0.471 78 D N 1.285 121.708 120.400 0.038 0.000 2.317 78 D HA 0.171 4.893 4.640 0.136 0.000 0.234 78 D C -1.711 174.647 176.300 0.096 0.000 1.112 78 D CA -2.144 51.896 54.000 0.067 0.000 0.840 78 D CB 1.686 42.538 40.800 0.085 0.000 1.078 78 D HN -0.030 nan 8.370 nan 0.000 0.486 79 P HA -0.123 nan 4.420 nan 0.000 0.226 79 P C 0.615 177.898 177.300 -0.028 0.000 1.146 79 P CA 0.713 63.820 63.100 0.011 0.000 0.773 79 P CB 0.229 31.924 31.700 -0.008 0.000 0.772 80 R N -1.809 118.667 120.500 -0.040 0.000 2.313 80 R HA 0.191 4.613 4.340 0.136 0.000 0.199 80 R C 0.105 176.029 176.300 -0.627 0.000 0.958 80 R CA 0.264 56.193 56.100 -0.285 0.000 1.047 80 R CB -0.150 29.947 30.300 -0.339 0.000 0.955 80 R HN 0.209 nan 8.270 nan 0.000 0.481 81 F N -0.463 119.471 119.950 -0.027 0.000 2.588 81 F HA 0.591 5.198 4.527 0.134 0.000 0.310 81 F C -0.212 175.575 175.800 -0.021 0.000 1.082 81 F CA -1.315 56.670 58.000 -0.025 0.000 0.929 81 F CB 1.664 40.645 39.000 -0.031 0.000 1.254 81 F HN -0.210 nan 8.300 nan 0.000 0.455 82 A N 1.372 124.286 122.820 0.156 0.000 2.380 82 A HA 0.677 5.079 4.320 0.136 0.000 0.315 82 A C -0.568 177.070 177.584 0.089 0.000 1.101 82 A CA -0.818 51.273 52.037 0.090 0.000 0.771 82 A CB 0.929 19.952 19.000 0.039 0.000 1.287 82 A HN 0.700 nan 8.150 nan 0.000 0.436 83 E N 0.618 120.853 120.200 0.058 0.000 2.436 83 E HA 0.265 4.697 4.350 0.136 0.000 0.262 83 E C 0.888 177.512 176.600 0.040 0.000 1.063 83 E CA 0.563 56.990 56.400 0.046 0.000 0.944 83 E CB 0.059 29.779 29.700 0.033 0.000 0.950 83 E HN 2.012 nan 8.360 nan 0.000 0.444 84 G N 1.969 110.789 108.800 0.033 0.000 2.189 84 G HA2 -0.259 3.783 3.960 0.136 0.000 0.267 84 G HA3 -0.259 3.783 3.960 0.136 0.000 0.267 84 G C -0.381 174.540 174.900 0.035 0.000 0.975 84 G CA 0.446 45.562 45.100 0.027 0.000 0.644 84 G HN 0.623 nan 8.290 nan 0.000 0.537 85 D N 1.453 121.889 120.400 0.059 0.000 2.371 85 D HA 0.420 5.142 4.640 0.136 0.000 0.256 85 D C 0.823 177.156 176.300 0.055 0.000 1.193 85 D CA 0.197 54.242 54.000 0.076 0.000 0.881 85 D CB 0.718 41.611 40.800 0.156 0.000 1.143 85 D HN 0.532 nan 8.370 nan 0.000 0.473 86 E N 0.549 120.770 120.200 0.034 0.000 2.383 86 E HA 0.362 4.794 4.350 0.136 0.000 0.264 86 E C -0.101 176.505 176.600 0.010 0.000 1.050 86 E CA -0.331 56.077 56.400 0.013 0.000 0.896 86 E CB 0.948 30.652 29.700 0.008 0.000 0.982 86 E HN 0.274 nan 8.360 nan 0.000 0.424 87 V N -0.344 119.552 119.914 -0.030 0.000 3.216 87 V HA 0.580 4.781 4.120 0.136 0.000 0.302 87 V C -0.887 175.132 176.094 -0.125 0.000 1.286 87 V CA -1.020 61.245 62.300 -0.057 0.000 1.048 87 V CB 1.543 33.334 31.823 -0.053 0.000 1.081 87 V HN 0.531 nan 8.190 nan 0.000 0.442 88 I N 1.691 122.143 120.570 -0.196 0.000 2.509 88 I HA 0.856 5.108 4.170 0.136 0.000 0.293 88 I C 0.045 176.054 176.117 -0.180 0.000 1.020 88 I CA -0.783 60.353 61.300 -0.273 0.000 1.088 88 I CB 2.071 39.702 38.000 -0.615 0.000 1.267 88 I HN 1.058 nan 8.210 nan 0.000 0.430 89 A N 4.321 127.076 122.820 -0.109 0.000 2.357 89 A HA 0.861 5.263 4.320 0.136 0.000 0.295 89 A C -0.601 176.979 177.584 -0.007 0.000 1.121 89 A CA -0.342 51.680 52.037 -0.026 0.000 0.742 89 A CB 1.400 20.391 19.000 -0.015 0.000 1.181 89 A HN 0.621 nan 8.150 nan 0.000 0.454 90 T N 0.936 115.489 114.554 -0.001 0.000 2.885 90 T HA 0.703 5.135 4.350 0.136 0.000 0.322 90 T C -0.004 174.603 174.700 -0.156 0.000 1.387 90 T CA 0.613 62.677 62.100 -0.060 0.000 1.041 90 T CB 1.385 70.216 68.868 -0.062 0.000 1.287 90 T HN 1.736 nan 8.240 nan 0.000 0.491 91 S N 0.116 115.662 115.700 -0.257 0.000 3.514 91 S HA -0.168 4.384 4.470 0.136 0.000 0.634 91 S C 0.229 174.472 174.600 -0.595 0.000 2.489 91 S CA 0.816 58.723 58.200 -0.488 0.000 2.771 91 S CB -1.557 61.205 63.200 -0.730 0.000 0.328 91 S HN 1.205 nan 8.310 nan 0.000 1.714 92 Y N 0.145 119.875 120.300 -0.950 0.000 2.845 92 Y HA -0.372 4.257 4.550 0.131 0.000 0.468 92 Y C 1.907 177.285 175.900 -0.869 0.000 1.163 92 Y CA 1.702 58.987 58.100 -1.359 0.000 2.636 92 Y CB -1.269 35.847 38.460 -2.241 0.000 1.194 92 Y HN 0.768 nan 8.280 nan 0.000 0.626 93 E N 0.400 120.251 120.200 -0.582 0.000 2.452 93 E HA 0.201 4.633 4.350 0.136 0.000 0.197 93 E C -0.294 176.308 176.600 0.003 0.000 1.022 93 E CA -0.020 56.332 56.400 -0.081 0.000 0.890 93 E CB 0.048 29.886 29.700 0.230 0.000 0.918 93 E HN 0.188 nan 8.360 nan 0.000 0.496 94 L N 1.289 122.508 121.223 -0.006 0.000 2.667 94 L HA -0.110 4.312 4.340 0.136 0.000 0.278 94 L C 1.357 178.233 176.870 0.009 0.000 1.217 94 L CA 0.881 55.760 54.840 0.064 0.000 0.935 94 L CB -0.271 41.821 42.059 0.055 0.000 1.193 94 L HN 0.390 nan 8.230 nan 0.000 0.493 95 G N 2.585 111.400 108.800 0.025 0.000 2.168 95 G HA2 -0.264 3.777 3.960 0.136 0.000 0.263 95 G HA3 -0.264 3.777 3.960 0.136 0.000 0.263 95 G C 0.560 175.442 174.900 -0.029 0.000 0.977 95 G CA 0.402 45.503 45.100 0.001 0.000 0.659 95 G HN 0.501 nan 8.290 nan 0.000 0.533 96 V N -1.056 118.837 119.914 -0.034 0.000 3.359 96 V HA 0.398 4.600 4.120 0.136 0.000 0.245 96 V C 1.832 177.893 176.094 -0.054 0.000 1.247 96 V CA 2.008 64.276 62.300 -0.054 0.000 1.145 96 V CB 1.039 32.835 31.823 -0.044 0.000 0.906 96 V HN 0.651 nan 8.190 nan 0.000 0.464 97 S N -1.175 114.522 115.700 -0.006 0.000 2.692 97 S HA 0.306 4.858 4.470 0.136 0.000 0.269 97 S C 0.604 175.233 174.600 0.049 0.000 1.080 97 S CA -0.267 57.944 58.200 0.020 0.000 1.058 97 S CB 0.496 63.734 63.200 0.064 0.000 0.982 97 S HN 0.292 nan 8.310 nan 0.000 0.534 98 R N 1.696 122.242 120.500 0.076 0.000 2.725 98 R HA 0.363 4.785 4.340 0.136 0.000 0.277 98 R C -1.793 174.556 176.300 0.082 0.000 0.987 98 R CA -0.366 55.797 56.100 0.104 0.000 0.901 98 R CB 1.402 31.823 30.300 0.202 0.000 1.207 98 R HN 0.241 nan 8.270 nan 0.000 0.463 99 D N 1.105 121.549 120.400 0.074 0.000 2.493 99 D HA 0.131 4.853 4.640 0.136 0.000 0.240 99 D C 0.464 176.808 176.300 0.072 0.000 1.142 99 D CA 0.800 54.843 54.000 0.071 0.000 0.872 99 D CB 0.970 41.819 40.800 0.081 0.000 1.173 99 D HN 0.635 nan 8.370 nan 0.000 0.467 100 G N 0.517 109.353 108.800 0.060 0.000 2.828 100 G HA2 0.474 4.516 3.960 0.136 0.000 0.244 100 G HA3 0.474 4.516 3.960 0.136 0.000 0.244 100 G C 0.837 175.759 174.900 0.036 0.000 1.365 100 G CA -0.273 44.856 45.100 0.049 0.000 1.041 100 G HN 0.430 nan 8.290 nan 0.000 0.560 101 G N -0.946 107.869 108.800 0.025 0.000 3.088 101 G HA2 0.202 4.244 3.960 0.136 0.000 0.217 101 G HA3 0.202 4.244 3.960 0.136 0.000 0.217 101 G C 0.825 175.732 174.900 0.011 0.000 1.159 101 G CA -0.329 44.776 45.100 0.008 0.000 0.760 101 G HN 0.316 nan 8.290 nan 0.000 0.550 102 L N 2.506 123.747 121.223 0.030 0.000 2.803 102 L HA 0.263 4.685 4.340 0.136 0.000 0.241 102 L C 0.751 177.651 176.870 0.049 0.000 1.404 102 L CA -0.177 54.684 54.840 0.035 0.000 1.211 102 L CB -0.510 41.574 42.059 0.043 0.000 1.585 102 L HN 0.249 nan 8.230 nan 0.000 0.430 103 S N -0.551 115.165 115.700 0.026 0.000 2.579 103 S HA 0.440 4.992 4.470 0.136 0.000 0.272 103 S C -0.750 173.818 174.600 -0.053 0.000 1.141 103 S CA -0.915 57.316 58.200 0.053 0.000 0.843 103 S CB 1.835 65.090 63.200 0.091 0.000 1.122 103 S HN 0.319 nan 8.310 nan 0.000 0.468 104 E N 1.427 121.587 120.200 -0.066 0.000 2.301 104 E HA 0.484 4.916 4.350 0.136 0.000 0.275 104 E C -1.333 174.933 176.600 -0.557 0.000 1.030 104 E CA -0.526 55.700 56.400 -0.289 0.000 0.852 104 E CB 0.421 30.010 29.700 -0.184 0.000 1.060 104 E HN 0.629 nan 8.360 nan 0.000 0.401 105 Y N -0.609 119.422 120.300 -0.449 0.000 2.594 105 Y HA -0.174 4.458 4.550 0.136 0.000 0.026 105 Y C -0.316 175.314 175.900 -0.450 0.000 1.795 105 Y CA 0.229 57.952 58.100 -0.629 0.000 1.356 105 Y CB -1.043 36.711 38.460 -1.176 0.000 2.007 105 Y HN 0.733 nan 8.280 nan 0.000 0.267 106 A N 2.179 124.938 122.820 -0.100 0.000 2.612 106 A HA 0.811 5.213 4.320 0.136 0.000 0.293 106 A C -0.754 176.806 177.584 -0.040 0.000 1.075 106 A CA -0.168 51.837 52.037 -0.054 0.000 0.680 106 A CB 2.016 20.987 19.000 -0.048 0.000 1.279 106 A HN 1.191 nan 8.150 nan 0.000 0.411 107 S N 1.100 116.784 115.700 -0.027 0.000 2.252 107 S HA 0.438 4.990 4.470 0.136 0.000 0.187 107 S C -0.717 173.837 174.600 -0.076 0.000 1.587 107 S CA -0.317 57.849 58.200 -0.055 0.000 1.215 107 S CB 0.148 63.325 63.200 -0.039 0.000 1.085 107 S HN 1.792 nan 8.310 nan 0.000 0.466 108 V N 6.555 126.412 119.914 -0.094 0.000 2.508 108 V HA 0.473 4.675 4.120 0.136 0.000 0.281 108 V C -2.179 173.753 176.094 -0.270 0.000 1.041 108 V CA -1.991 60.248 62.300 -0.102 0.000 1.016 108 V CB 0.955 32.760 31.823 -0.031 0.000 0.984 108 V HN 0.652 nan 8.190 nan 0.000 0.478 109 P HA 0.107 nan 4.420 nan 0.000 0.267 109 P C 1.064 178.074 177.300 -0.483 0.000 1.209 109 P CA 0.584 63.341 63.100 -0.571 0.000 0.763 109 P CB 0.924 32.035 31.700 -0.981 0.000 0.816 110 G N 4.209 112.795 108.800 -0.356 0.000 2.740 110 G HA2 -0.347 3.695 3.960 0.136 0.000 0.224 110 G HA3 -0.347 3.695 3.960 0.136 0.000 0.224 110 G C 1.059 175.946 174.900 -0.021 0.000 1.156 110 G CA 0.922 45.906 45.100 -0.194 0.000 0.766 110 G HN 0.505 nan 8.290 nan 0.000 0.623 111 D N -0.430 119.887 120.400 -0.137 0.000 2.280 111 D HA -0.135 4.587 4.640 0.136 0.000 0.206 111 D C 1.755 178.092 176.300 0.061 0.000 0.988 111 D CA 1.161 55.120 54.000 -0.067 0.000 0.886 111 D CB -0.105 40.597 40.800 -0.163 0.000 0.914 111 D HN 0.588 nan 8.370 nan 0.000 0.473 112 W N 0.882 122.016 121.300 -0.277 0.000 3.114 112 W HA 0.291 5.032 4.660 0.134 0.000 0.279 112 W C 0.932 177.388 176.519 -0.105 0.000 1.277 112 W CA -0.546 56.581 57.345 -0.365 0.000 1.630 112 W CB -0.476 28.738 29.460 -0.410 0.000 1.087 112 W HN -0.132 nan 8.180 nan 0.000 0.637 113 L N 0.927 122.221 121.223 0.117 0.000 2.436 113 L HA 0.345 4.767 4.340 0.136 0.000 0.265 113 L C 0.179 177.138 176.870 0.149 0.000 1.168 113 L CA -0.328 54.540 54.840 0.046 0.000 0.815 113 L CB 0.982 42.929 42.059 -0.186 0.000 1.109 113 L HN -0.407 nan 8.230 nan 0.000 0.462 114 V N 3.294 123.244 119.914 0.060 0.000 2.668 114 V HA 0.459 4.661 4.120 0.136 0.000 0.304 114 V C -2.492 173.602 176.094 0.000 0.000 1.071 114 V CA -1.962 60.360 62.300 0.037 0.000 0.894 114 V CB 2.314 34.098 31.823 -0.065 0.000 1.008 114 V HN 0.499 nan 8.190 nan 0.000 0.425 115 P HA 0.147 nan 4.420 nan 0.000 0.264 115 P C -0.344 176.935 177.300 -0.035 0.000 1.183 115 P CA 0.064 63.188 63.100 0.039 0.000 0.763 115 P CB 0.371 32.092 31.700 0.035 0.000 0.807 116 L N 6.361 127.554 121.223 -0.050 0.000 2.455 116 L HA 0.327 4.749 4.340 0.136 0.000 0.272 116 L C -2.281 174.580 176.870 -0.015 0.000 1.174 116 L CA -1.295 53.494 54.840 -0.085 0.000 0.869 116 L CB -0.394 41.623 42.059 -0.071 0.000 1.130 116 L HN 0.275 nan 8.230 nan 0.000 0.474 117 P HA 0.071 nan 4.420 nan 0.000 0.270 117 P C -0.320 177.015 177.300 0.059 0.000 1.223 117 P CA -0.270 62.868 63.100 0.063 0.000 0.785 117 P CB 0.640 32.419 31.700 0.130 0.000 0.923 118 Q N 1.363 121.197 119.800 0.056 0.000 2.170 118 Q HA -0.136 4.286 4.340 0.136 0.000 0.203 118 Q C 1.070 177.100 176.000 0.049 0.000 0.976 118 Q CA 1.579 57.408 55.803 0.044 0.000 0.858 118 Q CB -0.499 28.262 28.738 0.038 0.000 0.907 118 Q HN 0.452 nan 8.270 nan 0.000 0.433 119 N N -0.530 118.209 118.700 0.064 0.000 2.380 119 N HA 0.146 4.968 4.740 0.136 0.000 0.255 119 N C -1.086 174.478 175.510 0.091 0.000 1.158 119 N CA -0.053 53.038 53.050 0.068 0.000 0.878 119 N CB 0.269 38.797 38.487 0.068 0.000 1.138 119 N HN 0.121 nan 8.380 nan 0.000 0.509 120 L N 0.645 121.924 121.223 0.094 0.000 2.371 120 L HA 0.412 4.834 4.340 0.136 0.000 0.262 120 L C -0.049 176.856 176.870 0.058 0.000 1.006 120 L CA -0.837 54.067 54.840 0.106 0.000 0.818 120 L CB 2.111 44.275 42.059 0.177 0.000 1.354 120 L HN 0.057 nan 8.230 nan 0.000 0.415 121 S N 0.635 116.356 115.700 0.036 0.000 2.608 121 S HA 0.488 5.040 4.470 0.136 0.000 0.291 121 S C 0.967 175.559 174.600 -0.013 0.000 1.146 121 S CA -0.892 57.314 58.200 0.009 0.000 1.043 121 S CB 1.623 64.817 63.200 -0.011 0.000 1.037 121 S HN 0.608 nan 8.310 nan 0.000 0.520 122 L N 1.091 122.325 121.223 0.018 0.000 2.043 122 L HA -0.163 4.259 4.340 0.136 0.000 0.212 122 L C 2.885 179.655 176.870 -0.166 0.000 1.075 122 L CA 1.540 56.405 54.840 0.042 0.000 0.752 122 L CB -0.526 41.648 42.059 0.192 0.000 0.891 122 L HN 0.830 nan 8.230 nan 0.000 0.432 123 K N 0.485 120.637 120.400 -0.414 0.000 2.001 123 K HA -0.244 4.158 4.320 0.136 0.000 0.214 123 K C 1.939 178.271 176.600 -0.445 0.000 1.050 123 K CA 1.965 57.681 56.287 -0.952 0.000 0.934 123 K CB -0.147 31.947 32.500 -0.677 0.000 0.718 123 K HN 0.376 nan 8.250 nan 0.000 0.443 124 E N 0.447 120.514 120.200 -0.221 0.000 2.147 124 E HA -0.186 4.246 4.350 0.136 0.000 0.199 124 E C 0.951 177.578 176.600 0.044 0.000 1.005 124 E CA 0.899 57.233 56.400 -0.109 0.000 0.810 124 E CB -0.181 29.503 29.700 -0.026 0.000 0.736 124 E HN 0.365 nan 8.360 nan 0.000 0.460 128 Y N 1.642 121.998 120.300 0.095 0.000 2.138 128 Y HA 0.374 5.012 4.550 0.146 0.000 0.286 128 Y C 2.021 177.998 175.900 0.129 0.000 1.115 128 Y CA 1.523 59.688 58.100 0.109 0.000 1.105 128 Y CB -0.369 38.199 38.460 0.180 0.000 1.004 128 Y HN 0.423 nan 8.280 nan 0.000 0.494 129 G N 0.233 109.282 108.800 0.414 0.000 2.611 129 G HA2 -0.385 3.656 3.960 0.136 0.000 0.588 129 G HA3 -0.385 3.656 3.960 0.136 0.000 0.588 129 G C 0.884 175.930 174.900 0.243 0.000 1.333 129 G CA 0.454 45.750 45.100 0.327 0.000 0.915 129 G HN 0.349 nan 8.290 nan 0.000 0.543 130 T N 0.493 115.149 114.554 0.170 0.000 2.653 130 T HA -0.102 4.330 4.350 0.136 0.000 0.267 130 T C 1.678 176.449 174.700 0.119 0.000 1.037 130 T CA 2.651 64.820 62.100 0.116 0.000 1.159 130 T CB -0.441 68.453 68.868 0.043 0.000 0.859 130 T HN 1.706 nan 8.240 nan 0.000 0.449 131 A N 0.152 123.034 122.820 0.104 0.000 2.478 131 A HA 0.629 5.031 4.320 0.136 0.000 0.327 131 A C 1.156 178.783 177.584 0.073 0.000 1.431 131 A CA 0.252 52.334 52.037 0.076 0.000 1.014 131 A CB -0.185 18.866 19.000 0.085 0.000 1.143 131 A HN 0.610 nan 8.150 nan 0.000 0.532 132 G N 1.152 109.964 108.800 0.021 0.000 2.893 132 G HA2 -0.189 3.853 3.960 0.136 0.000 0.160 132 G HA3 -0.189 3.853 3.960 0.136 0.000 0.160 132 G C 0.973 175.753 174.900 -0.199 0.000 2.432 132 G CA 0.431 45.548 45.100 0.029 0.000 1.388 132 G HN 0.806 nan 8.290 nan 0.000 0.415 133 F N 2.614 122.337 119.950 -0.377 0.000 2.115 133 F HA -0.048 4.559 4.527 0.133 0.000 0.300 133 F C 2.798 178.398 175.800 -0.332 0.000 1.092 133 F CA 3.154 60.833 58.000 -0.535 0.000 1.245 133 F CB -0.233 38.506 39.000 -0.434 0.000 0.995 133 F HN 0.269 nan 8.300 nan 0.000 0.481 134 T N 0.125 114.632 114.554 -0.078 0.000 2.857 134 T HA -0.056 4.376 4.350 0.136 0.000 0.266 134 T C 2.176 176.770 174.700 -0.177 0.000 1.048 134 T CA 1.073 63.113 62.100 -0.101 0.000 1.139 134 T CB -0.642 68.221 68.868 -0.008 0.000 0.874 134 T HN 0.364 nan 8.240 nan 0.000 0.455 135 A N 1.554 124.283 122.820 -0.152 0.000 1.902 135 A HA 0.179 4.581 4.320 0.136 0.000 0.217 135 A C 2.630 180.072 177.584 -0.237 0.000 1.181 135 A CA 1.778 53.723 52.037 -0.153 0.000 0.623 135 A CB -1.144 17.796 19.000 -0.099 0.000 0.818 135 A HN 0.485 nan 8.150 nan 0.000 0.443 136 A N -0.325 122.279 122.820 -0.361 0.000 1.859 136 A HA -0.141 4.261 4.320 0.136 0.000 0.217 136 A C 2.111 179.450 177.584 -0.409 0.000 1.198 136 A CA 1.899 53.672 52.037 -0.441 0.000 0.629 136 A CB -0.825 17.757 19.000 -0.697 0.000 0.830 136 A HN 0.750 nan 8.150 nan 0.000 0.446 137 L N -0.044 120.842 121.223 -0.562 0.000 2.265 137 L HA -0.071 4.351 4.340 0.136 0.000 0.215 137 L C 2.444 179.183 176.870 -0.218 0.000 1.117 137 L CA 2.100 56.675 54.840 -0.442 0.000 0.782 137 L CB -0.494 41.246 42.059 -0.531 0.000 0.914 137 L HN 0.320 nan 8.230 nan 0.000 0.441 138 S N -1.333 114.246 115.700 -0.203 0.000 2.345 138 S HA -0.134 4.418 4.470 0.136 0.000 0.220 138 S C 1.926 176.450 174.600 -0.128 0.000 1.031 138 S CA 1.372 59.488 58.200 -0.140 0.000 0.996 138 S CB -0.322 62.797 63.200 -0.135 0.000 0.882 138 S HN 0.339 nan 8.310 nan 0.000 0.445 139 V N 1.530 121.358 119.914 -0.144 0.000 2.282 139 V HA -0.256 3.946 4.120 0.136 0.000 0.249 139 V C 2.207 178.258 176.094 -0.071 0.000 1.057 139 V CA 2.373 64.594 62.300 -0.131 0.000 1.032 139 V CB -1.024 30.727 31.823 -0.120 0.000 0.645 139 V HN 0.499 nan 8.190 nan 0.000 0.447 140 H N 0.536 119.508 119.070 -0.164 0.000 2.321 140 H HA -0.167 4.400 4.556 0.018 0.000 0.295 140 H C 2.491 177.762 175.328 -0.095 0.000 1.102 140 H CA 2.163 58.133 56.048 -0.129 0.000 1.266 140 H CB 0.011 29.671 29.762 -0.170 0.000 1.363 140 H HN 0.183 nan 8.280 nan 0.000 0.492 141 R N -0.157 120.314 120.500 -0.048 0.000 2.075 141 R HA -0.027 4.395 4.340 0.136 0.000 0.226 141 R C 2.704 178.951 176.300 -0.087 0.000 1.114 141 R CA 0.984 57.040 56.100 -0.073 0.000 0.972 141 R CB -0.747 29.529 30.300 -0.041 0.000 0.869 141 R HN 0.379 nan 8.270 nan 0.000 0.437 142 L N 0.940 122.109 121.223 -0.090 0.000 2.013 142 L HA -0.215 4.207 4.340 0.136 0.000 0.212 142 L C 2.249 179.072 176.870 -0.079 0.000 1.073 142 L CA 1.642 56.428 54.840 -0.089 0.000 0.753 142 L CB -0.487 41.496 42.059 -0.127 0.000 0.890 142 L HN 0.232 nan 8.230 nan 0.000 0.432 143 E N -0.550 119.595 120.200 -0.092 0.000 2.268 143 E HA -0.237 4.195 4.350 0.136 0.000 0.195 143 E C 2.146 178.687 176.600 -0.099 0.000 0.995 143 E CA 0.602 56.961 56.400 -0.067 0.000 0.836 143 E CB 0.029 29.695 29.700 -0.056 0.000 0.763 143 E HN 0.481 nan 8.360 nan 0.000 0.491 144 Q N 0.034 119.748 119.800 -0.142 0.000 2.436 144 Q HA 0.006 4.428 4.340 0.136 0.000 0.209 144 Q C 0.586 176.545 176.000 -0.069 0.000 0.965 144 Q CA 0.526 56.255 55.803 -0.123 0.000 0.910 144 Q CB 0.395 29.054 28.738 -0.131 0.000 0.980 144 Q HN 0.092 nan 8.270 nan 0.000 0.491 145 N N -1.346 117.321 118.700 -0.055 0.000 2.416 145 N HA 0.150 4.972 4.740 0.136 0.000 0.267 145 N C -0.001 175.493 175.510 -0.027 0.000 1.294 145 N CA 0.674 53.702 53.050 -0.037 0.000 0.891 145 N CB 1.642 40.108 38.487 -0.035 0.000 1.238 145 N HN 0.295 nan 8.380 nan 0.000 0.508 146 G N 0.221 109.010 108.800 -0.018 0.000 2.254 146 G HA2 -0.219 3.823 3.960 0.136 0.000 0.225 146 G HA3 -0.219 3.823 3.960 0.136 0.000 0.225 146 G C 0.076 174.994 174.900 0.030 0.000 1.003 146 G CA -0.526 44.576 45.100 0.002 0.000 0.622 146 G HN 0.327 nan 8.290 nan 0.000 0.507 147 L N 2.341 123.584 121.223 0.032 0.000 2.654 147 L HA 0.464 4.886 4.340 0.136 0.000 0.271 147 L C 0.447 177.440 176.870 0.204 0.000 1.169 147 L CA 1.363 56.258 54.840 0.092 0.000 0.947 147 L CB 0.584 42.650 42.059 0.012 0.000 1.232 147 L HN 0.395 nan 8.230 nan 0.000 0.486 148 S N 6.669 122.501 115.700 0.219 0.000 2.548 148 S HA 0.680 5.232 4.470 0.136 0.000 0.286 148 S C -2.607 172.025 174.600 0.054 0.000 1.098 148 S CA -1.443 56.834 58.200 0.129 0.000 0.930 148 S CB 2.298 65.518 63.200 0.033 0.000 1.070 148 S HN 0.337 nan 8.310 nan 0.000 0.480 149 P HA 0.231 nan 4.420 nan 0.000 0.271 149 P C 0.418 177.621 177.300 -0.162 0.000 1.216 149 P CA 0.573 63.350 63.100 -0.538 0.000 0.771 149 P CB 0.492 31.770 31.700 -0.704 0.000 0.864 150 E N 2.080 122.257 120.200 -0.039 0.000 3.904 150 E HA -0.206 4.226 4.350 0.136 0.000 0.185 150 E C 0.055 176.673 176.600 0.029 0.000 0.669 150 E CA 0.726 57.121 56.400 -0.008 0.000 2.723 150 E CB -1.725 27.955 29.700 -0.033 0.000 1.469 150 E HN 0.317 nan 8.360 nan 0.000 0.696 151 K N 1.856 122.292 120.400 0.060 0.000 2.486 151 K HA 0.297 4.699 4.320 0.136 0.000 0.194 151 K C 0.949 177.597 176.600 0.080 0.000 1.033 151 K CA 0.966 57.295 56.287 0.071 0.000 1.004 151 K CB 0.673 33.221 32.500 0.080 0.000 0.798 151 K HN 0.519 nan 8.250 nan 0.000 0.495 152 G N -0.332 108.526 108.800 0.096 0.000 2.320 152 G HA2 -0.055 3.987 3.960 0.136 0.000 0.274 152 G HA3 -0.055 3.987 3.960 0.136 0.000 0.274 152 G C -1.254 173.732 174.900 0.144 0.000 1.324 152 G CA -0.421 44.737 45.100 0.096 0.000 0.957 152 G HN 0.088 nan 8.290 nan 0.000 0.481 153 S N -1.353 114.442 115.700 0.159 0.000 2.654 153 S HA 0.796 5.348 4.470 0.136 0.000 0.283 153 S C -0.253 174.490 174.600 0.237 0.000 1.180 153 S CA -0.102 58.217 58.200 0.199 0.000 1.021 153 S CB 1.712 65.022 63.200 0.184 0.000 1.018 153 S HN 1.599 nan 8.310 nan 0.000 0.532 154 V N 2.791 122.798 119.914 0.154 0.000 2.540 154 V HA 0.441 4.643 4.120 0.136 0.000 0.302 154 V C 0.084 176.114 176.094 -0.108 0.000 1.035 154 V CA -0.962 61.356 62.300 0.031 0.000 0.873 154 V CB 1.446 33.208 31.823 -0.102 0.000 0.992 154 V HN 0.958 nan 8.190 nan 0.000 0.428 155 L N 4.253 125.297 121.223 -0.298 0.000 2.436 155 L HA 0.545 4.967 4.340 0.136 0.000 0.265 155 L C -0.817 175.862 176.870 -0.319 0.000 1.168 155 L CA -0.060 54.475 54.840 -0.508 0.000 0.815 155 L CB 1.666 43.181 42.059 -0.906 0.000 1.109 155 L HN 0.517 nan 8.230 nan 0.000 0.462 156 V N 1.998 121.752 119.914 -0.267 0.000 2.462 156 V HA 0.178 4.380 4.120 0.136 0.000 0.288 156 V C 0.143 176.134 176.094 -0.171 0.000 1.020 156 V CA -0.800 61.383 62.300 -0.195 0.000 0.857 156 V CB 1.612 33.351 31.823 -0.139 0.000 1.013 156 V HN 0.905 nan 8.190 nan 0.000 0.431 157 T N 0.319 114.771 114.554 -0.169 0.000 2.860 157 T HA 0.510 4.942 4.350 0.136 0.000 0.299 157 T C 1.181 175.841 174.700 -0.066 0.000 1.045 157 T CA 0.480 62.506 62.100 -0.123 0.000 1.071 157 T CB 1.295 70.094 68.868 -0.114 0.000 0.985 157 T HN 2.074 nan 8.240 nan 0.000 0.537 158 G N 0.535 109.316 108.800 -0.032 0.000 2.198 158 G HA2 -0.034 4.008 3.960 0.136 0.000 0.257 158 G HA3 -0.034 4.008 3.960 0.136 0.000 0.257 158 G C 0.646 175.553 174.900 0.012 0.000 1.042 158 G CA -0.043 45.059 45.100 0.003 0.000 0.791 158 G HN 1.626 nan 8.290 nan 0.000 0.502 159 A N -0.762 122.057 122.820 -0.001 0.000 2.121 159 A HA 0.466 4.868 4.320 0.136 0.000 0.204 159 A C 1.782 179.402 177.584 0.059 0.000 1.365 159 A CA 2.099 54.138 52.037 0.003 0.000 1.070 159 A CB -0.321 18.663 19.000 -0.025 0.000 0.756 159 A HN 0.759 nan 8.150 nan 0.000 0.521 160 T N -2.185 112.420 114.554 0.085 0.000 3.048 160 T HA 0.282 4.714 4.350 0.136 0.000 0.254 160 T C 1.272 176.049 174.700 0.130 0.000 0.942 160 T CA 0.500 62.690 62.100 0.150 0.000 0.931 160 T CB 0.120 69.047 68.868 0.098 0.000 1.220 160 T HN 0.526 nan 8.240 nan 0.000 0.503 161 G N -0.016 108.835 108.800 0.085 0.000 2.516 161 G HA2 0.466 4.508 3.960 0.136 0.000 0.276 161 G HA3 0.466 4.508 3.960 0.136 0.000 0.276 161 G C 1.280 176.226 174.900 0.077 0.000 1.390 161 G CA 0.181 45.324 45.100 0.072 0.000 1.050 161 G HN 0.273 nan 8.290 nan 0.000 0.519 162 G N -1.381 107.462 108.800 0.072 0.000 2.434 162 G HA2 -0.117 3.925 3.960 0.136 0.000 0.214 162 G HA3 -0.117 3.925 3.960 0.136 0.000 0.214 162 G C 1.707 176.644 174.900 0.062 0.000 1.202 162 G CA 1.463 46.606 45.100 0.071 0.000 0.788 162 G HN 0.456 nan 8.290 nan 0.000 0.539 163 V N 1.490 121.438 119.914 0.057 0.000 2.343 163 V HA -0.038 4.164 4.120 0.136 0.000 0.247 163 V C 3.041 179.138 176.094 0.006 0.000 1.051 163 V CA 2.041 64.357 62.300 0.027 0.000 1.036 163 V CB -1.043 30.789 31.823 0.015 0.000 0.654 163 V HN 0.442 nan 8.190 nan 0.000 0.451 164 G N -0.215 108.592 108.800 0.012 0.000 2.396 164 G HA2 0.006 4.047 3.960 0.136 0.000 0.214 164 G HA3 0.006 4.047 3.960 0.136 0.000 0.214 164 G C 1.598 176.486 174.900 -0.019 0.000 1.166 164 G CA 0.768 45.858 45.100 -0.015 0.000 0.793 164 G HN 0.552 nan 8.290 nan 0.000 0.533 165 G N 1.706 110.513 108.800 0.011 0.000 2.628 165 G HA2 -0.289 3.752 3.960 0.136 0.000 0.217 165 G HA3 -0.289 3.752 3.960 0.136 0.000 0.217 165 G C 1.759 176.640 174.900 -0.032 0.000 1.240 165 G CA 1.180 46.277 45.100 -0.004 0.000 0.792 165 G HN 0.408 nan 8.290 nan 0.000 0.593 166 I N 1.704 122.278 120.570 0.006 0.000 2.185 166 I HA -0.295 3.956 4.170 0.136 0.000 0.246 166 I C 3.222 179.335 176.117 -0.006 0.000 1.088 166 I CA 1.409 62.721 61.300 0.021 0.000 1.347 166 I CB -0.263 37.787 38.000 0.082 0.000 1.041 166 I HN 0.265 nan 8.210 nan 0.000 0.415 167 A N -0.019 122.780 122.820 -0.035 0.000 2.014 167 A HA -0.062 4.339 4.320 0.136 0.000 0.218 167 A C 2.433 179.976 177.584 -0.068 0.000 1.163 167 A CA 1.184 53.182 52.037 -0.064 0.000 0.652 167 A CB -0.703 18.244 19.000 -0.088 0.000 0.808 167 A HN 0.230 nan 8.150 nan 0.000 0.449 168 V N 0.178 120.051 119.914 -0.067 0.000 2.237 168 V HA -0.154 4.048 4.120 0.136 0.000 0.245 168 V C 1.820 177.884 176.094 -0.050 0.000 1.046 168 V CA 1.731 63.989 62.300 -0.070 0.000 1.007 168 V CB -0.805 30.961 31.823 -0.096 0.000 0.638 168 V HN 0.494 nan 8.190 nan 0.000 0.445 172 N N 0.532 119.291 118.700 0.098 0.000 2.387 172 N HA -0.152 4.670 4.740 0.136 0.000 0.176 172 N C 1.636 177.185 175.510 0.064 0.000 1.022 172 N CA 1.194 54.294 53.050 0.082 0.000 0.883 172 N CB 0.564 39.070 38.487 0.032 0.000 1.019 172 N HN 0.091 nan 8.380 nan 0.000 0.435 173 K N 1.757 122.189 120.400 0.053 0.000 2.107 173 K HA -0.085 4.317 4.320 0.136 0.000 0.211 173 K C 1.735 178.367 176.600 0.054 0.000 1.049 173 K CA 1.391 57.706 56.287 0.047 0.000 0.927 173 K CB -0.201 32.329 32.500 0.049 0.000 0.714 173 K HN 0.151 nan 8.250 nan 0.000 0.452 174 R N -1.160 119.400 120.500 0.101 0.000 2.316 174 R HA 0.059 4.481 4.340 0.136 0.000 0.202 174 R C 1.140 177.400 176.300 -0.067 0.000 1.029 174 R CA 0.932 57.072 56.100 0.066 0.000 1.018 174 R CB -0.071 30.351 30.300 0.204 0.000 0.888 174 R HN 0.575 nan 8.270 nan 0.000 0.471 175 G N -0.115 108.666 108.800 -0.032 0.000 2.184 175 G HA2 -0.250 3.792 3.960 0.136 0.000 0.206 175 G HA3 -0.250 3.792 3.960 0.136 0.000 0.206 175 G C -0.227 174.598 174.900 -0.125 0.000 0.995 175 G CA -0.448 44.592 45.100 -0.100 0.000 0.651 175 G HN 0.253 nan 8.290 nan 0.000 0.511 176 Y N 1.913 122.211 120.300 -0.004 0.000 2.336 176 Y HA 0.410 5.038 4.550 0.131 0.000 0.331 176 Y C 0.574 176.477 175.900 0.006 0.000 1.211 176 Y CA -0.310 57.791 58.100 0.002 0.000 1.346 176 Y CB 0.570 39.029 38.460 -0.002 0.000 1.271 176 Y HN 0.049 nan 8.280 nan 0.000 0.538 177 D N 2.427 122.925 120.400 0.163 0.000 2.352 177 D HA 0.144 4.865 4.640 0.136 0.000 0.245 177 D C -0.602 175.772 176.300 0.123 0.000 1.224 177 D CA 0.018 54.084 54.000 0.111 0.000 0.879 177 D CB 0.709 41.561 40.800 0.088 0.000 1.057 177 D HN 0.133 nan 8.370 nan 0.000 0.491 178 V N 2.894 122.860 119.914 0.086 0.000 2.461 178 V HA 0.122 4.324 4.120 0.136 0.000 0.275 178 V C 0.574 176.688 176.094 0.033 0.000 1.047 178 V CA -0.603 61.724 62.300 0.045 0.000 0.955 178 V CB 1.649 33.478 31.823 0.010 0.000 0.988 178 V HN 0.218 nan 8.190 nan 0.000 0.471 179 V N 4.684 124.608 119.914 0.017 0.000 2.370 179 V HA 0.666 4.868 4.120 0.136 0.000 0.283 179 V C 0.465 176.516 176.094 -0.071 0.000 1.023 179 V CA -0.528 61.781 62.300 0.015 0.000 0.857 179 V CB 1.544 33.434 31.823 0.112 0.000 0.985 179 V HN 0.972 nan 8.190 nan 0.000 0.443 180 A N 3.926 126.719 122.820 -0.045 0.000 2.274 180 A HA 0.714 5.116 4.320 0.136 0.000 0.309 180 A C 0.244 177.797 177.584 -0.052 0.000 1.226 180 A CA -0.285 51.713 52.037 -0.065 0.000 0.853 180 A CB 0.920 19.890 19.000 -0.049 0.000 1.146 180 A HN 0.938 nan 8.150 nan 0.000 0.518 181 S N 2.621 118.274 115.700 -0.079 0.000 2.451 181 S HA 0.800 5.352 4.470 0.136 0.000 0.301 181 S C -0.073 174.517 174.600 -0.016 0.000 1.116 181 S CA -0.091 58.081 58.200 -0.045 0.000 1.093 181 S CB 0.908 64.059 63.200 -0.082 0.000 1.017 181 S HN 0.872 nan 8.310 nan 0.000 0.482 182 T N 2.091 116.651 114.554 0.011 0.000 2.865 182 T HA 0.666 5.098 4.350 0.136 0.000 0.294 182 T C 0.701 175.419 174.700 0.030 0.000 1.119 182 T CA -0.535 61.580 62.100 0.025 0.000 1.007 182 T CB 1.395 70.286 68.868 0.040 0.000 1.225 182 T HN 0.736 nan 8.240 nan 0.000 0.515 183 G N -0.097 108.723 108.800 0.032 0.000 3.324 183 G HA2 0.130 4.172 3.960 0.136 0.000 0.251 183 G HA3 0.130 4.172 3.960 0.136 0.000 0.251 183 G C 0.235 175.151 174.900 0.027 0.000 1.072 183 G CA -0.321 44.797 45.100 0.030 0.000 0.787 183 G HN 0.699 nan 8.290 nan 0.000 0.537 184 N N 0.944 119.662 118.700 0.030 0.000 2.949 184 N HA 0.207 5.029 4.740 0.136 0.000 0.243 184 N C 0.289 175.817 175.510 0.029 0.000 1.113 184 N CA -0.572 52.493 53.050 0.025 0.000 0.980 184 N CB 0.506 39.006 38.487 0.021 0.000 1.256 184 N HN 0.005 nan 8.380 nan 0.000 0.508 185 R N 1.303 121.818 120.500 0.025 0.000 2.767 185 R HA -0.173 4.249 4.340 0.136 0.000 0.264 185 R C 0.177 176.492 176.300 0.025 0.000 0.987 185 R CA 0.978 57.093 56.100 0.025 0.000 1.114 185 R CB 0.243 30.554 30.300 0.019 0.000 0.976 185 R HN 0.452 nan 8.270 nan 0.000 0.437 186 E N -0.341 119.876 120.200 0.027 0.000 2.957 186 E HA -0.217 4.215 4.350 0.136 0.000 0.287 186 E C -0.667 175.953 176.600 0.033 0.000 0.976 186 E CA 1.400 57.815 56.400 0.025 0.000 0.907 186 E CB -1.796 27.912 29.700 0.013 0.000 1.456 186 E HN 0.623 nan 8.360 nan 0.000 0.421 187 A N -1.167 121.686 122.820 0.056 0.000 2.653 187 A HA 0.648 5.050 4.320 0.136 0.000 0.248 187 A C 1.888 179.551 177.584 0.133 0.000 1.211 187 A CA 0.851 52.949 52.037 0.101 0.000 0.991 187 A CB 0.239 19.302 19.000 0.106 0.000 1.252 187 A HN 0.354 nan 8.150 nan 0.000 0.593 188 A N 0.310 123.179 122.820 0.081 0.000 2.042 188 A HA -0.212 4.189 4.320 0.136 0.000 0.222 188 A C 1.624 179.246 177.584 0.063 0.000 1.167 188 A CA 2.293 54.367 52.037 0.061 0.000 0.649 188 A CB -0.268 18.757 19.000 0.041 0.000 0.809 188 A HN 0.368 nan 8.150 nan 0.000 0.457 189 D N -3.254 117.201 120.400 0.092 0.000 2.380 189 D HA 0.059 4.781 4.640 0.136 0.000 0.212 189 D C 1.509 177.873 176.300 0.108 0.000 1.021 189 D CA 0.382 54.428 54.000 0.077 0.000 0.884 189 D CB -0.190 40.655 40.800 0.076 0.000 1.001 189 D HN 0.441 nan 8.370 nan 0.000 0.506 190 Y N 1.926 122.225 120.300 -0.002 0.000 2.049 190 Y HA -0.195 4.437 4.550 0.137 0.000 0.277 190 Y C 1.943 177.841 175.900 -0.004 0.000 1.143 190 Y CA 1.546 59.643 58.100 -0.004 0.000 1.115 190 Y CB -0.792 37.664 38.460 -0.006 0.000 0.975 190 Y HN -0.118 nan 8.280 nan 0.000 0.487 191 L N 0.356 121.461 121.223 -0.197 0.000 1.963 191 L HA -0.345 4.077 4.340 0.136 0.000 0.220 191 L C 2.617 179.387 176.870 -0.166 0.000 1.076 191 L CA 2.142 56.834 54.840 -0.247 0.000 0.772 191 L CB -0.887 41.119 42.059 -0.088 0.000 0.892 191 L HN 0.091 nan 8.230 nan 0.000 0.435 192 K N -0.046 120.311 120.400 -0.073 0.000 2.160 192 K HA -0.267 4.135 4.320 0.136 0.000 0.206 192 K C 2.090 178.653 176.600 -0.061 0.000 1.047 192 K CA 1.669 57.928 56.287 -0.047 0.000 0.930 192 K CB -0.315 32.178 32.500 -0.012 0.000 0.720 192 K HN 0.501 nan 8.250 nan 0.000 0.450 193 Q N 0.501 120.256 119.800 -0.075 0.000 2.297 193 Q HA -0.030 4.392 4.340 0.136 0.000 0.204 193 Q C 1.843 177.771 176.000 -0.120 0.000 0.962 193 Q CA 0.518 56.280 55.803 -0.068 0.000 0.879 193 Q CB 0.193 28.920 28.738 -0.017 0.000 0.947 193 Q HN 0.272 nan 8.270 nan 0.000 0.462 194 L N -1.195 119.896 121.223 -0.219 0.000 2.492 194 L HA 0.149 4.571 4.340 0.136 0.000 0.223 194 L C 1.211 178.001 176.870 -0.134 0.000 1.132 194 L CA 0.839 55.542 54.840 -0.228 0.000 0.850 194 L CB 0.297 42.131 42.059 -0.375 0.000 0.966 194 L HN 0.573 nan 8.230 nan 0.000 0.454 195 G N -0.715 108.022 108.800 -0.106 0.000 2.205 195 G HA2 -0.181 3.861 3.960 0.136 0.000 0.180 195 G HA3 -0.181 3.861 3.960 0.136 0.000 0.180 195 G C 0.474 175.348 174.900 -0.044 0.000 1.004 195 G CA -0.206 44.860 45.100 -0.057 0.000 0.670 195 G HN 0.393 nan 8.290 nan 0.000 0.496 196 A N 0.601 123.383 122.820 -0.063 0.000 2.603 196 A HA 0.479 4.881 4.320 0.136 0.000 0.235 196 A C 1.465 179.043 177.584 -0.011 0.000 1.035 196 A CA 1.637 53.653 52.037 -0.036 0.000 0.755 196 A CB 0.220 19.195 19.000 -0.043 0.000 0.954 196 A HN 1.206 nan 8.150 nan 0.000 0.511 197 S N 0.458 116.164 115.700 0.010 0.000 2.511 197 S HA 0.242 4.794 4.470 0.136 0.000 0.214 197 S C 0.337 174.955 174.600 0.030 0.000 0.997 197 S CA 0.395 58.608 58.200 0.021 0.000 0.908 197 S CB 0.234 63.453 63.200 0.032 0.000 0.803 197 S HN 0.800 nan 8.310 nan 0.000 0.504 198 E N 0.685 120.907 120.200 0.036 0.000 2.366 198 E HA 0.587 5.019 4.350 0.136 0.000 0.278 198 E C -1.698 174.925 176.600 0.039 0.000 0.923 198 E CA -0.562 55.866 56.400 0.047 0.000 0.761 198 E CB 1.934 31.678 29.700 0.075 0.000 1.231 198 E HN -0.084 nan 8.360 nan 0.000 0.443 199 V N 4.615 124.551 119.914 0.037 0.000 2.628 199 V HA 0.702 4.904 4.120 0.136 0.000 0.306 199 V C 0.126 176.248 176.094 0.046 0.000 1.045 199 V CA -0.666 61.654 62.300 0.033 0.000 0.905 199 V CB 1.229 33.068 31.823 0.027 0.000 0.997 199 V HN 0.682 nan 8.190 nan 0.000 0.436 200 I N 0.907 121.503 120.570 0.043 0.000 3.102 200 I HA 0.829 5.080 4.170 0.136 0.000 0.310 200 I C -0.180 175.964 176.117 0.046 0.000 1.246 200 I CA -0.687 60.648 61.300 0.059 0.000 0.979 200 I CB 2.528 40.588 38.000 0.101 0.000 1.267 200 I HN 0.579 nan 8.210 nan 0.000 0.451 201 S N 1.865 117.595 115.700 0.051 0.000 2.616 201 S HA 0.477 5.029 4.470 0.136 0.000 0.277 201 S C 0.839 175.468 174.600 0.048 0.000 1.234 201 S CA -0.814 57.411 58.200 0.042 0.000 1.028 201 S CB 1.710 64.933 63.200 0.038 0.000 0.988 201 S HN 0.835 nan 8.310 nan 0.000 0.522 202 R N 1.151 121.677 120.500 0.043 0.000 2.153 202 R HA -0.210 4.212 4.340 0.136 0.000 0.252 202 R C 1.584 177.930 176.300 0.077 0.000 1.158 202 R CA 2.058 58.193 56.100 0.059 0.000 0.975 202 R CB -0.731 29.607 30.300 0.064 0.000 0.871 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 E N 0.904 121.133 120.200 0.049 0.000 2.118 203 E HA -0.164 4.267 4.350 0.136 0.000 0.195 203 E C 1.559 178.192 176.600 0.054 0.000 0.992 203 E CA 1.308 57.723 56.400 0.024 0.000 0.804 203 E CB -0.232 29.467 29.700 -0.002 0.000 0.741 203 E HN 0.297 nan 8.360 nan 0.000 0.458 204 D N -0.310 120.137 120.400 0.079 0.000 2.221 204 D HA -0.105 4.617 4.640 0.136 0.000 0.204 204 D C 1.733 178.150 176.300 0.195 0.000 0.982 204 D CA 0.764 54.837 54.000 0.122 0.000 0.857 204 D CB 0.127 41.008 40.800 0.135 0.000 0.934 204 D HN 0.088 nan 8.370 nan 0.000 0.475 205 V N -0.969 119.054 119.914 0.181 0.000 2.436 205 V HA -0.006 4.196 4.120 0.136 0.000 0.240 205 V C 0.487 176.744 176.094 0.270 0.000 1.040 205 V CA 0.580 63.017 62.300 0.230 0.000 1.052 205 V CB 0.072 31.948 31.823 0.088 0.000 0.707 205 V HN 0.104 nan 8.190 nan 0.000 0.469 206 Y N -0.499 119.840 120.300 0.065 0.000 2.638 206 Y HA 0.589 5.221 4.550 0.137 0.000 0.339 206 Y C -0.047 175.878 175.900 0.042 0.000 1.084 206 Y CA -0.545 57.587 58.100 0.053 0.000 1.068 206 Y CB 2.144 40.626 38.460 0.036 0.000 1.294 206 Y HN 0.278 nan 8.280 nan 0.000 0.480 207 D N -0.154 119.811 120.400 -0.725 0.000 2.828 207 D HA -0.070 4.652 4.640 0.136 0.000 0.245 207 D C 1.368 177.338 176.300 -0.551 0.000 0.813 207 D CA 0.797 54.475 54.000 -0.536 0.000 0.639 207 D CB -1.064 39.628 40.800 -0.180 0.000 3.121 207 D HN 1.087 nan 8.370 nan 0.000 0.331 208 G N 0.893 109.554 108.800 -0.232 0.000 5.267 208 G HA2 -0.235 3.807 3.960 0.136 0.000 0.219 208 G HA3 -0.235 3.807 3.960 0.136 0.000 0.219 208 G C 1.355 176.218 174.900 -0.061 0.000 1.029 208 G CA 3.492 48.537 45.100 -0.091 0.000 0.536 208 G HN 1.656 nan 8.290 nan 0.000 0.880 209 T N -1.959 112.493 114.554 -0.169 0.000 10.685 209 T HA -0.349 4.083 4.350 0.136 0.000 0.323 209 T C 0.471 175.311 174.700 0.233 0.000 1.535 209 T CA 1.623 63.736 62.100 0.022 0.000 1.843 209 T CB -0.802 68.076 68.868 0.016 0.000 2.180 209 T HN 1.087 nan 8.240 nan 0.000 0.409 210 L N 0.717 122.038 121.223 0.164 0.000 2.415 210 L HA 0.851 5.273 4.340 0.136 0.000 0.256 210 L C -0.394 176.533 176.870 0.095 0.000 1.010 210 L CA -1.143 53.792 54.840 0.159 0.000 0.826 210 L CB 2.396 44.544 42.059 0.148 0.000 1.405 210 L HN 0.969 nan 8.230 nan 0.000 0.410 211 K N 0.006 120.457 120.400 0.085 0.000 2.578 211 K HA 0.631 5.033 4.320 0.136 0.000 0.269 211 K C -0.310 176.323 176.600 0.055 0.000 0.941 211 K CA -0.081 56.237 56.287 0.052 0.000 0.847 211 K CB 2.225 34.749 32.500 0.040 0.000 1.397 211 K HN 0.637 nan 8.250 nan 0.000 0.422 212 A N 3.766 126.605 122.820 0.032 0.000 1.843 212 A HA 0.229 4.631 4.320 0.136 0.000 0.213 212 A C 0.374 177.980 177.584 0.037 0.000 1.202 212 A CA 0.659 52.731 52.037 0.059 0.000 0.607 212 A CB -0.158 18.852 19.000 0.017 0.000 0.847 212 A HN 0.494 nan 8.150 nan 0.000 0.445 213 L N 0.659 121.871 121.223 -0.018 0.000 2.313 213 L HA 0.461 4.883 4.340 0.136 0.000 0.283 213 L C -0.421 176.443 176.870 -0.009 0.000 1.013 213 L CA -0.417 54.419 54.840 -0.008 0.000 0.816 213 L CB 1.924 43.969 42.059 -0.024 0.000 1.236 213 L HN 0.161 nan 8.230 nan 0.000 0.419 214 S N 1.602 117.299 115.700 -0.004 0.000 2.704 214 S HA 0.359 4.910 4.470 0.136 0.000 0.305 214 S C -0.494 174.083 174.600 -0.039 0.000 1.107 214 S CA -0.753 57.439 58.200 -0.012 0.000 0.993 214 S CB 1.923 65.128 63.200 0.009 0.000 1.110 214 S HN 0.524 nan 8.310 nan 0.000 0.534 215 K N 1.405 121.770 120.400 -0.058 0.000 2.489 215 K HA 0.021 4.423 4.320 0.136 0.000 0.278 215 K C -0.382 176.139 176.600 -0.132 0.000 1.000 215 K CA 0.261 56.496 56.287 -0.085 0.000 1.012 215 K CB 0.215 32.661 32.500 -0.090 0.000 0.903 215 K HN 0.477 nan 8.250 nan 0.000 0.485 216 Q N 3.244 122.969 119.800 -0.124 0.000 2.262 216 Q HA -0.048 4.374 4.340 0.136 0.000 0.272 216 Q C 0.056 175.891 176.000 -0.275 0.000 1.076 216 Q CA 0.496 56.216 55.803 -0.138 0.000 0.905 216 Q CB 0.907 29.601 28.738 -0.073 0.000 1.182 216 Q HN 0.672 nan 8.270 nan 0.000 0.390 217 Q N 1.641 121.156 119.800 -0.476 0.000 2.245 217 Q HA 0.073 4.495 4.340 0.136 0.000 0.236 217 Q C 0.528 175.989 176.000 -0.899 0.000 0.842 217 Q CA 0.135 55.384 55.803 -0.924 0.000 0.945 217 Q CB 1.036 28.722 28.738 -1.753 0.000 1.122 217 Q HN 0.740 nan 8.270 nan 0.000 0.506 218 W N -0.968 120.330 121.300 -0.004 0.000 4.359 218 W HA 0.280 5.022 4.660 0.136 0.000 0.200 218 W C 1.321 177.838 176.519 -0.004 0.000 1.068 218 W CA 0.143 57.484 57.345 -0.006 0.000 1.787 218 W CB 0.448 29.899 29.460 -0.015 0.000 0.717 218 W HN 0.131 nan 8.180 nan 0.000 0.930 219 Q N -0.677 119.238 119.800 0.191 0.000 7.477 219 Q HA -0.144 4.278 4.340 0.136 0.000 0.351 219 Q C 0.490 176.541 176.000 0.085 0.000 1.352 219 Q CA 1.549 57.426 55.803 0.123 0.000 0.510 219 Q CB -1.639 27.179 28.738 0.133 0.000 0.164 219 Q HN 0.340 nan 8.270 nan 0.000 0.852 220 G N -0.170 108.682 108.800 0.087 0.000 2.554 220 G HA2 0.771 4.813 3.960 0.136 0.000 0.306 220 G HA3 0.771 4.813 3.960 0.136 0.000 0.306 220 G C -1.958 172.899 174.900 -0.072 0.000 1.320 220 G CA 0.114 45.210 45.100 -0.008 0.000 0.800 220 G HN 0.894 nan 8.290 nan 0.000 0.481 221 A N -0.906 121.840 122.820 -0.123 0.000 2.513 221 A HA 0.650 5.052 4.320 0.136 0.000 0.296 221 A C -1.075 176.414 177.584 -0.158 0.000 1.052 221 A CA -0.422 51.503 52.037 -0.186 0.000 0.714 221 A CB 1.662 20.540 19.000 -0.202 0.000 1.279 221 A HN 1.496 nan 8.150 nan 0.000 0.397 222 V N 2.534 122.346 119.914 -0.170 0.000 2.405 222 V HA 0.278 4.480 4.120 0.136 0.000 0.264 222 V C -0.216 175.801 176.094 -0.127 0.000 1.048 222 V CA 0.233 62.448 62.300 -0.142 0.000 0.966 222 V CB 0.931 32.667 31.823 -0.144 0.000 1.015 222 V HN 0.854 nan 8.190 nan 0.000 0.477 223 D N 7.609 127.945 120.400 -0.105 0.000 2.472 223 D HA 0.401 5.123 4.640 0.136 0.000 0.234 223 D C -1.873 174.385 176.300 -0.070 0.000 1.088 223 D CA -2.071 51.873 54.000 -0.094 0.000 0.882 223 D CB 2.021 42.765 40.800 -0.094 0.000 1.037 223 D HN 0.238 nan 8.370 nan 0.000 0.520 224 P HA 0.062 nan 4.420 nan 0.000 0.249 224 P C 0.282 177.563 177.300 -0.033 0.000 1.229 224 P CA 0.115 63.192 63.100 -0.038 0.000 0.788 224 P CB 0.595 32.285 31.700 -0.018 0.000 1.072 225 V N -0.564 119.327 119.914 -0.039 0.000 2.864 225 V HA 0.387 4.588 4.120 0.136 0.000 0.378 225 V C 0.725 176.793 176.094 -0.044 0.000 1.346 225 V CA -0.387 61.895 62.300 -0.030 0.000 1.328 225 V CB 0.463 32.282 31.823 -0.007 0.000 1.361 225 V HN 0.053 nan 8.190 nan 0.000 0.641 226 G N -0.618 108.149 108.800 -0.056 0.000 2.599 226 G HA2 0.642 4.684 3.960 0.136 0.000 0.264 226 G HA3 0.642 4.684 3.960 0.136 0.000 0.264 226 G C 0.527 175.386 174.900 -0.068 0.000 1.200 226 G CA 0.639 45.700 45.100 -0.065 0.000 0.896 226 G HN 0.801 nan 8.290 nan 0.000 0.536 227 G N -0.685 108.061 108.800 -0.090 0.000 2.528 227 G HA2 0.023 4.065 3.960 0.136 0.000 0.078 227 G HA3 0.023 4.065 3.960 0.136 0.000 0.078 227 G C 0.834 175.646 174.900 -0.147 0.000 1.008 227 G CA 0.298 45.343 45.100 -0.091 0.000 1.309 227 G HN 0.571 nan 8.290 nan 0.000 0.564 228 K N 0.340 120.620 120.400 -0.199 0.000 2.155 228 K HA 0.060 4.462 4.320 0.136 0.000 0.203 228 K C 2.525 178.672 176.600 -0.755 0.000 1.052 228 K CA 1.672 57.735 56.287 -0.372 0.000 0.948 228 K CB 0.002 32.335 32.500 -0.279 0.000 0.728 228 K HN 0.472 nan 8.250 nan 0.000 0.448 229 Q N 0.737 120.158 119.800 -0.632 0.000 2.050 229 Q HA -0.206 4.216 4.340 0.136 0.000 0.202 229 Q C 2.073 177.923 176.000 -0.251 0.000 0.980 229 Q CA 1.465 56.978 55.803 -0.482 0.000 0.840 229 Q CB -0.223 28.452 28.738 -0.105 0.000 0.898 229 Q HN 0.275 nan 8.270 nan 0.000 0.424 230 L N 1.085 122.205 121.223 -0.173 0.000 2.081 230 L HA -0.160 4.262 4.340 0.136 0.000 0.212 230 L C 2.349 179.163 176.870 -0.094 0.000 1.080 230 L CA 2.212 56.988 54.840 -0.107 0.000 0.754 230 L CB -0.727 41.287 42.059 -0.075 0.000 0.893 230 L HN 0.352 nan 8.230 nan 0.000 0.433 231 A N -1.760 120.980 122.820 -0.132 0.000 2.019 231 A HA -0.214 4.188 4.320 0.136 0.000 0.219 231 A C 2.506 180.066 177.584 -0.040 0.000 1.164 231 A CA 1.830 53.826 52.037 -0.069 0.000 0.644 231 A CB -0.882 18.069 19.000 -0.083 0.000 0.805 231 A HN 0.575 nan 8.150 nan 0.000 0.449 232 S N -0.733 114.924 115.700 -0.072 0.000 2.362 232 S HA -0.047 4.504 4.470 0.136 0.000 0.221 232 S C 1.966 176.618 174.600 0.086 0.000 1.032 232 S CA 1.027 59.257 58.200 0.049 0.000 0.973 232 S CB -0.470 62.805 63.200 0.125 0.000 0.849 232 S HN 0.544 nan 8.310 nan 0.000 0.465 233 L N 1.003 122.261 121.223 0.059 0.000 2.013 233 L HA -0.103 4.319 4.340 0.136 0.000 0.212 233 L C 2.194 179.108 176.870 0.072 0.000 1.073 233 L CA 1.382 56.276 54.840 0.091 0.000 0.753 233 L CB -0.426 41.620 42.059 -0.021 0.000 0.890 233 L HN 0.329 nan 8.230 nan 0.000 0.432 234 L N 0.130 121.349 121.223 -0.007 0.000 2.189 234 L HA -0.206 4.216 4.340 0.136 0.000 0.214 234 L C 2.813 179.640 176.870 -0.072 0.000 1.097 234 L CA 2.123 56.914 54.840 -0.081 0.000 0.764 234 L CB -1.329 40.656 42.059 -0.123 0.000 0.900 234 L HN 0.558 nan 8.230 nan 0.000 0.436 235 S N -2.169 113.535 115.700 0.005 0.000 2.558 235 S HA -0.004 4.548 4.470 0.136 0.000 0.217 235 S C 1.335 175.953 174.600 0.030 0.000 0.975 235 S CA 0.003 58.210 58.200 0.013 0.000 0.912 235 S CB -0.054 63.171 63.200 0.042 0.000 0.776 235 S HN 0.468 nan 8.310 nan 0.000 0.526 236 K N 0.861 121.313 120.400 0.087 0.000 2.455 236 K HA 0.362 4.764 4.320 0.136 0.000 0.206 236 K C -0.566 176.097 176.600 0.104 0.000 1.027 236 K CA -0.335 55.996 56.287 0.073 0.000 1.113 236 K CB 0.415 33.004 32.500 0.149 0.000 0.850 236 K HN 0.320 nan 8.250 nan 0.000 0.503 237 I N 2.143 122.768 120.570 0.092 0.000 2.472 237 I HA 0.112 4.364 4.170 0.136 0.000 0.290 237 I C 0.845 176.976 176.117 0.023 0.000 1.016 237 I CA -0.324 61.027 61.300 0.086 0.000 1.348 237 I CB 0.878 38.883 38.000 0.008 0.000 1.417 237 I HN 0.168 nan 8.210 nan 0.000 0.521 238 Q N 2.840 122.664 119.800 0.040 0.000 2.492 238 Q HA 0.032 4.454 4.340 0.136 0.000 0.238 238 Q C -0.681 175.349 176.000 0.050 0.000 1.045 238 Q CA -0.186 55.645 55.803 0.047 0.000 0.934 238 Q CB 0.450 29.224 28.738 0.059 0.000 1.276 238 Q HN 0.447 nan 8.270 nan 0.000 0.521 239 Y N 0.144 120.439 120.300 -0.009 0.000 2.712 239 Y HA 0.117 4.750 4.550 0.138 0.000 0.333 239 Y C 1.146 177.046 175.900 0.000 0.000 1.225 239 Y CA 1.574 59.670 58.100 -0.007 0.000 1.499 239 Y CB 0.211 38.668 38.460 -0.004 0.000 1.288 239 Y HN 0.822 nan 8.280 nan 0.000 0.575 240 G N 3.562 111.933 108.800 -0.716 0.000 2.179 240 G HA2 -0.227 3.815 3.960 0.136 0.000 0.257 240 G HA3 -0.227 3.815 3.960 0.136 0.000 0.257 240 G C 0.396 175.196 174.900 -0.166 0.000 1.010 240 G CA 0.244 45.105 45.100 -0.400 0.000 0.736 240 G HN 1.240 nan 8.290 nan 0.000 0.513 241 G N -1.276 107.442 108.800 -0.137 0.000 2.522 241 G HA2 0.701 4.742 3.960 0.136 0.000 0.304 241 G HA3 0.701 4.742 3.960 0.136 0.000 0.304 241 G C -0.187 174.672 174.900 -0.068 0.000 1.210 241 G CA 0.526 45.588 45.100 -0.064 0.000 0.960 241 G HN 1.110 nan 8.290 nan 0.000 0.497 242 S N -1.802 113.870 115.700 -0.046 0.000 2.546 242 S HA 0.627 5.178 4.470 0.136 0.000 0.274 242 S C -1.050 173.520 174.600 -0.050 0.000 1.121 242 S CA -0.519 57.654 58.200 -0.046 0.000 0.887 242 S CB 1.745 64.919 63.200 -0.043 0.000 1.094 242 S HN 0.648 nan 8.310 nan 0.000 0.474 243 V N 2.463 122.352 119.914 -0.041 0.000 2.656 243 V HA 0.854 5.055 4.120 0.136 0.000 0.307 243 V C -0.081 175.989 176.094 -0.040 0.000 1.051 243 V CA -0.849 61.420 62.300 -0.050 0.000 0.893 243 V CB 1.477 33.273 31.823 -0.045 0.000 0.999 243 V HN 1.033 nan 8.190 nan 0.000 0.426 244 A N 3.884 126.665 122.820 -0.064 0.000 2.258 244 A HA 0.741 5.143 4.320 0.136 0.000 0.316 244 A C 0.447 177.995 177.584 -0.060 0.000 1.279 244 A CA -0.424 51.576 52.037 -0.061 0.000 0.876 244 A CB 1.045 19.995 19.000 -0.082 0.000 1.170 244 A HN 0.720 nan 8.150 nan 0.000 0.520 245 V N 2.645 122.533 119.914 -0.044 0.000 2.320 245 V HA 0.003 4.205 4.120 0.136 0.000 0.219 245 V C 2.028 178.092 176.094 -0.049 0.000 1.055 245 V CA 1.664 63.938 62.300 -0.044 0.000 1.054 245 V CB -1.475 30.328 31.823 -0.033 0.000 0.671 245 V HN 2.066 nan 8.190 nan 0.000 0.474 246 S N -0.839 114.834 115.700 -0.044 0.000 2.105 246 S HA -0.097 4.455 4.470 0.136 0.000 0.242 246 S C 0.422 174.991 174.600 -0.051 0.000 1.128 246 S CA 1.546 59.719 58.200 -0.046 0.000 1.482 246 S CB -1.941 61.230 63.200 -0.047 0.000 1.865 246 S HN 2.197 nan 8.310 nan 0.000 0.577 247 G N -0.188 108.577 108.800 -0.057 0.000 2.731 247 G HA2 0.750 4.792 3.960 0.136 0.000 0.309 247 G HA3 0.750 4.792 3.960 0.136 0.000 0.309 247 G C -0.180 174.672 174.900 -0.080 0.000 1.273 247 G CA -0.087 44.968 45.100 -0.074 0.000 0.798 247 G HN 1.027 nan 8.290 nan 0.000 0.509 248 L N -0.865 120.298 121.223 -0.100 0.000 3.610 248 L HA 0.218 4.640 4.340 0.136 0.000 0.362 248 L C 0.959 177.771 176.870 -0.097 0.000 1.003 248 L CA 0.449 55.227 54.840 -0.104 0.000 1.443 248 L CB 0.260 42.237 42.059 -0.136 0.000 2.184 248 L HN 0.700 nan 8.230 nan 0.000 0.613 249 T N -0.713 113.779 114.554 -0.104 0.000 2.908 249 T HA 0.372 4.804 4.350 0.136 0.000 0.325 249 T C 1.128 175.813 174.700 -0.025 0.000 1.092 249 T CA 0.548 62.622 62.100 -0.045 0.000 1.125 249 T CB 1.002 69.881 68.868 0.017 0.000 1.016 249 T HN 0.530 nan 8.240 nan 0.000 0.550 250 G N 0.081 108.877 108.800 -0.007 0.000 2.253 250 G HA2 0.341 4.383 3.960 0.136 0.000 0.209 250 G HA3 0.341 4.383 3.960 0.136 0.000 0.209 250 G C 0.657 175.544 174.900 -0.022 0.000 0.997 250 G CA 0.146 45.240 45.100 -0.011 0.000 0.640 250 G HN 2.365 nan 8.290 nan 0.000 0.496 251 G N -1.392 107.393 108.800 -0.025 0.000 2.690 251 G HA2 0.417 4.459 3.960 0.136 0.000 0.686 251 G HA3 0.417 4.459 3.960 0.136 0.000 0.686 251 G C 0.943 175.819 174.900 -0.041 0.000 1.277 251 G CA 0.760 45.843 45.100 -0.028 0.000 0.799 251 G HN 1.774 nan 8.290 nan 0.000 0.613 252 G N -0.549 108.229 108.800 -0.037 0.000 2.880 252 G HA2 0.349 4.391 3.960 0.136 0.000 0.209 252 G HA3 0.349 4.391 3.960 0.136 0.000 0.209 252 G C 0.492 175.371 174.900 -0.035 0.000 1.157 252 G CA 0.793 45.869 45.100 -0.040 0.000 0.779 252 G HN 0.634 nan 8.290 nan 0.000 0.539 253 E N 0.949 121.130 120.200 -0.031 0.000 2.200 253 E HA 0.375 4.807 4.350 0.136 0.000 0.283 253 E C -0.926 175.652 176.600 -0.037 0.000 1.015 253 E CA -0.239 56.145 56.400 -0.028 0.000 0.819 253 E CB 1.792 31.482 29.700 -0.017 0.000 1.081 253 E HN -0.061 nan 8.360 nan 0.000 0.397 254 V N 7.060 126.956 119.914 -0.030 0.000 2.289 254 V HA 0.247 4.449 4.120 0.136 0.000 0.272 254 V C -2.167 173.920 176.094 -0.012 0.000 1.026 254 V CA -1.472 60.810 62.300 -0.031 0.000 0.807 254 V CB 1.072 32.882 31.823 -0.022 0.000 1.044 254 V HN 0.476 nan 8.190 nan 0.000 0.443 255 P HA 0.562 nan 4.420 nan 0.000 0.258 255 P C -0.309 177.009 177.300 0.029 0.000 1.647 255 P CA 0.163 63.269 63.100 0.009 0.000 1.099 255 P CB 1.496 33.202 31.700 0.010 0.000 1.604 256 A N 3.352 126.202 122.820 0.051 0.000 2.282 256 A HA 0.870 5.272 4.320 0.136 0.000 0.324 256 A C 0.425 178.078 177.584 0.116 0.000 1.119 256 A CA -0.323 51.773 52.037 0.099 0.000 0.880 256 A CB 0.798 19.886 19.000 0.147 0.000 1.294 256 A HN 0.473 nan 8.150 nan 0.000 0.493 257 T N -3.200 111.455 114.554 0.169 0.000 2.841 257 T HA 0.512 4.944 4.350 0.136 0.000 0.276 257 T C 0.367 175.193 174.700 0.209 0.000 1.003 257 T CA 0.131 62.332 62.100 0.169 0.000 0.995 257 T CB 1.087 70.132 68.868 0.294 0.000 1.260 257 T HN 0.992 nan 8.240 nan 0.000 0.581 258 V N -0.653 119.261 119.914 0.000 0.000 3.621 258 V HA 0.151 4.353 4.120 0.136 0.000 0.263 258 V C 1.348 177.468 176.094 0.042 0.000 1.272 258 V CA 0.302 62.601 62.300 -0.001 0.000 1.080 258 V CB -1.017 30.622 31.823 -0.306 0.000 0.816 258 V HN 0.860 nan 8.190 nan 0.000 0.451 259 Y N 1.538 121.933 120.300 0.159 0.000 2.145 259 Y HA -0.021 4.611 4.550 0.137 0.000 0.286 259 Y C 0.099 176.017 175.900 0.030 0.000 1.145 259 Y CA 1.906 60.058 58.100 0.087 0.000 1.148 259 Y CB -2.084 36.408 38.460 0.053 0.000 0.981 259 Y HN 0.372 nan 8.280 nan 0.000 0.507 260 P HA -0.160 nan 4.420 nan 0.000 0.218 260 P C 1.121 178.284 177.300 -0.227 0.000 1.148 260 P CA 1.586 64.601 63.100 -0.141 0.000 0.822 260 P CB -0.233 31.279 31.700 -0.313 0.000 0.784 261 F N 0.412 120.366 119.950 0.007 0.000 2.039 261 F HA -0.081 4.526 4.527 0.134 0.000 0.294 261 F C 2.267 178.052 175.800 -0.025 0.000 1.130 261 F CA 1.229 59.212 58.000 -0.029 0.000 1.189 261 F CB -1.650 37.322 39.000 -0.047 0.000 0.983 261 F HN -0.189 nan 8.300 nan 0.000 0.471 262 I N -2.021 118.664 120.570 0.191 0.000 3.444 262 I HA 0.034 4.286 4.170 0.136 0.000 0.287 262 I C 1.164 177.352 176.117 0.118 0.000 1.302 262 I CA 1.215 62.581 61.300 0.111 0.000 1.368 262 I CB -0.283 37.749 38.000 0.054 0.000 1.048 262 I HN 0.192 nan 8.210 nan 0.000 0.487 263 L N -0.371 120.933 121.223 0.134 0.000 2.766 263 L HA 0.337 4.759 4.340 0.136 0.000 0.241 263 L C 2.115 179.094 176.870 0.182 0.000 1.080 263 L CA 0.098 55.034 54.840 0.160 0.000 0.909 263 L CB 0.235 42.404 42.059 0.184 0.000 1.277 263 L HN 0.050 nan 8.230 nan 0.000 0.510 264 R N -0.278 120.280 120.500 0.097 0.000 2.487 264 R HA 0.247 4.669 4.340 0.136 0.000 0.272 264 R C 0.741 176.877 176.300 -0.273 0.000 0.928 264 R CA 0.544 56.680 56.100 0.061 0.000 1.077 264 R CB 1.140 31.460 30.300 0.032 0.000 1.265 264 R HN 0.229 nan 8.270 nan 0.000 0.537 265 G N 2.254 110.952 108.800 -0.171 0.000 2.272 265 G HA2 -0.246 3.796 3.960 0.136 0.000 0.280 265 G HA3 -0.246 3.796 3.960 0.136 0.000 0.280 265 G C 0.052 174.821 174.900 -0.219 0.000 1.067 265 G CA 0.499 45.475 45.100 -0.207 0.000 0.902 265 G HN 0.263 nan 8.290 nan 0.000 0.500 266 V N -1.491 118.310 119.914 -0.188 0.000 3.134 266 V HA 0.972 5.174 4.120 0.136 0.000 0.313 266 V C 0.357 176.416 176.094 -0.058 0.000 1.069 266 V CA 0.368 62.550 62.300 -0.196 0.000 1.048 266 V CB 2.084 33.728 31.823 -0.298 0.000 1.119 266 V HN 1.768 nan 8.190 nan 0.000 0.461 267 S N 3.293 118.987 115.700 -0.009 0.000 2.541 267 S HA 0.688 5.240 4.470 0.136 0.000 0.280 267 S C -1.177 173.527 174.600 0.173 0.000 1.112 267 S CA -0.726 57.579 58.200 0.176 0.000 0.925 267 S CB 1.505 64.763 63.200 0.096 0.000 1.067 267 S HN 1.213 nan 8.310 nan 0.000 0.479 268 L N 3.075 124.495 121.223 0.329 0.000 2.257 268 L HA 0.572 4.994 4.340 0.136 0.000 0.290 268 L C -1.153 175.761 176.870 0.073 0.000 1.044 268 L CA -0.646 54.304 54.840 0.184 0.000 0.810 268 L CB 0.386 42.595 42.059 0.250 0.000 1.193 268 L HN 0.751 nan 8.230 nan 0.000 0.425 269 L N 5.232 126.470 121.223 0.026 0.000 2.298 269 L HA 0.566 4.987 4.340 0.136 0.000 0.284 269 L C 0.859 177.721 176.870 -0.014 0.000 1.013 269 L CA -0.831 54.008 54.840 -0.001 0.000 0.824 269 L CB 1.332 43.382 42.059 -0.015 0.000 1.221 269 L HN 0.691 nan 8.230 nan 0.000 0.418 270 G N 4.256 113.047 108.800 -0.015 0.000 2.398 270 G HA2 0.387 4.429 3.960 0.136 0.000 0.246 270 G HA3 0.387 4.429 3.960 0.136 0.000 0.246 270 G C -0.267 174.618 174.900 -0.024 0.000 1.289 270 G CA -0.295 44.793 45.100 -0.021 0.000 0.869 270 G HN 0.337 nan 8.290 nan 0.000 0.543 271 I N 2.153 122.705 120.570 -0.031 0.000 2.362 271 I HA 0.339 4.590 4.170 0.136 0.000 0.289 271 I C -0.659 175.445 176.117 -0.022 0.000 0.994 271 I CA -1.291 59.989 61.300 -0.034 0.000 1.158 271 I CB 1.453 39.421 38.000 -0.054 0.000 1.315 271 I HN 0.557 nan 8.210 nan 0.000 0.451 272 D N 3.042 123.438 120.400 -0.006 0.000 2.787 272 D HA 0.413 5.135 4.640 0.136 0.000 0.246 272 D C 0.336 176.646 176.300 0.017 0.000 1.150 272 D CA -0.415 53.585 54.000 -0.001 0.000 0.864 272 D CB 1.790 42.595 40.800 0.008 0.000 1.481 272 D HN 0.396 nan 8.370 nan 0.000 0.509 273 S N 1.461 117.162 115.700 0.002 0.000 2.512 273 S HA 0.066 4.618 4.470 0.136 0.000 0.216 273 S C 1.577 176.030 174.600 -0.244 0.000 1.006 273 S CA -0.037 58.188 58.200 0.043 0.000 0.915 273 S CB 0.154 63.446 63.200 0.153 0.000 0.824 273 S HN 0.329 nan 8.310 nan 0.000 0.497 274 V N 0.285 120.033 119.914 -0.276 0.000 2.307 274 V HA -0.044 4.158 4.120 0.136 0.000 0.245 274 V C 1.332 176.845 176.094 -0.969 0.000 1.045 274 V CA 1.474 63.445 62.300 -0.548 0.000 1.024 274 V CB -0.793 30.819 31.823 -0.353 0.000 0.651 274 V HN 0.583 nan 8.190 nan 0.000 0.449 275 Y N -0.819 119.253 120.300 -0.379 0.000 2.636 275 Y HA 0.369 4.998 4.550 0.133 0.000 0.260 275 Y C 1.053 176.832 175.900 -0.202 0.000 1.177 275 Y CA -1.060 56.836 58.100 -0.340 0.000 1.209 275 Y CB 0.270 38.646 38.460 -0.140 0.000 1.166 275 Y HN 0.256 nan 8.280 nan 0.000 0.531 276 C N 3.445 122.673 119.300 -0.120 0.000 2.653 276 C HA 0.295 4.836 4.460 0.136 0.000 0.421 276 C C -1.656 173.382 174.990 0.080 0.000 1.334 276 C CA -1.757 57.282 59.018 0.035 0.000 1.885 276 C CB 0.120 27.938 27.740 0.130 0.000 2.645 276 C HN 0.263 nan 8.230 nan 0.000 0.601 280 V N 2.503 122.477 119.914 0.099 0.000 2.282 280 V HA -0.213 3.989 4.120 0.136 0.000 0.249 280 V C 2.677 178.816 176.094 0.075 0.000 1.057 280 V CA 2.654 64.984 62.300 0.050 0.000 1.032 280 V CB -0.669 31.193 31.823 0.064 0.000 0.645 280 V HN 0.332 nan 8.190 nan 0.000 0.447 281 R N 0.634 121.267 120.500 0.221 0.000 2.103 281 R HA -0.225 4.196 4.340 0.136 0.000 0.242 281 R C 2.196 178.755 176.300 0.432 0.000 1.142 281 R CA 2.039 58.401 56.100 0.435 0.000 0.960 281 R CB -0.484 30.038 30.300 0.370 0.000 0.858 281 R HN 0.478 nan 8.270 nan 0.000 0.439 282 A N 0.554 123.544 122.820 0.284 0.000 1.930 282 A HA 0.007 4.409 4.320 0.136 0.000 0.217 282 A C 2.350 180.053 177.584 0.198 0.000 1.175 282 A CA 1.442 53.634 52.037 0.259 0.000 0.627 282 A CB -0.606 18.492 19.000 0.162 0.000 0.815 282 A HN 0.570 nan 8.150 nan 0.000 0.443 283 A N -0.642 122.234 122.820 0.094 0.000 1.968 283 A HA 0.145 4.547 4.320 0.136 0.000 0.217 283 A C 2.180 179.709 177.584 -0.092 0.000 1.169 283 A CA 1.441 53.483 52.037 0.009 0.000 0.638 283 A CB -0.695 18.302 19.000 -0.005 0.000 0.812 283 A HN 0.294 nan 8.150 nan 0.000 0.446 284 V N -1.575 118.214 119.914 -0.207 0.000 2.216 284 V HA -0.308 3.894 4.120 0.136 0.000 0.243 284 V C 2.185 178.108 176.094 -0.285 0.000 1.044 284 V CA 1.982 64.044 62.300 -0.396 0.000 0.995 284 V CB -1.425 29.971 31.823 -0.711 0.000 0.633 284 V HN 0.803 nan 8.190 nan 0.000 0.446 285 W N 0.084 121.384 121.300 -0.001 0.000 2.235 285 W HA -0.343 4.394 4.660 0.129 0.000 0.330 285 W C 2.523 179.024 176.519 -0.030 0.000 1.329 285 W CA 1.990 59.337 57.345 0.004 0.000 1.337 285 W CB -0.668 28.839 29.460 0.079 0.000 1.115 285 W HN 0.216 nan 8.180 nan 0.000 0.491 286 E N -0.079 120.222 120.200 0.169 0.000 2.153 286 E HA -0.095 4.337 4.350 0.136 0.000 0.194 286 E C 1.213 177.845 176.600 0.053 0.000 0.988 286 E CA 0.940 57.403 56.400 0.105 0.000 0.811 286 E CB -0.071 29.677 29.700 0.081 0.000 0.746 286 E HN 0.121 nan 8.360 nan 0.000 0.466 290 S N 0.776 116.523 115.700 0.079 0.000 4.135 290 S HA 0.389 4.941 4.470 0.136 0.000 0.190 290 S C 0.668 175.298 174.600 0.049 0.000 1.236 290 S CA 0.734 58.969 58.200 0.059 0.000 1.194 290 S CB -0.545 62.686 63.200 0.051 0.000 1.975 290 S HN -0.031 nan 8.310 nan 0.000 0.727 291 D N 1.458 121.881 120.400 0.039 0.000 4.047 291 D HA -0.193 4.529 4.640 0.136 0.000 0.199 291 D C 1.278 177.602 176.300 0.039 0.000 1.319 291 D CA 2.553 56.575 54.000 0.035 0.000 0.865 291 D CB -0.605 40.215 40.800 0.033 0.000 0.911 291 D HN 0.536 nan 8.370 nan 0.000 0.579 292 L N -1.015 120.226 121.223 0.030 0.000 2.728 292 L HA 0.176 4.598 4.340 0.136 0.000 0.238 292 L C 0.648 177.568 176.870 0.084 0.000 1.143 292 L CA -0.346 54.514 54.840 0.033 0.000 0.937 292 L CB 0.223 42.264 42.059 -0.029 0.000 1.225 292 L HN -0.129 nan 8.230 nan 0.000 0.507 293 K N 3.742 124.206 120.400 0.107 0.000 2.262 293 K HA 0.209 4.611 4.320 0.136 0.000 0.288 293 K C -2.253 174.406 176.600 0.099 0.000 1.090 293 K CA -1.535 54.851 56.287 0.165 0.000 0.918 293 K CB 0.679 33.277 32.500 0.163 0.000 1.139 293 K HN -0.132 nan 8.250 nan 0.000 0.462 294 P HA 0.044 nan 4.420 nan 0.000 0.276 294 P C -0.486 176.822 177.300 0.014 0.000 1.230 294 P CA -0.252 62.872 63.100 0.040 0.000 0.776 294 P CB 1.188 32.903 31.700 0.026 0.000 0.888 295 D N 3.105 123.510 120.400 0.009 0.000 2.192 295 D HA -0.269 4.453 4.640 0.136 0.000 0.189 295 D C 1.736 178.026 176.300 -0.017 0.000 1.007 295 D CA 1.933 55.931 54.000 -0.002 0.000 0.859 295 D CB -0.758 40.042 40.800 -0.001 0.000 0.936 295 D HN 0.448 nan 8.370 nan 0.000 0.447 296 Q N 0.794 120.580 119.800 -0.023 0.000 1.943 296 Q HA -0.169 4.253 4.340 0.136 0.000 0.213 296 Q C 2.167 178.137 176.000 -0.050 0.000 1.017 296 Q CA 0.949 56.731 55.803 -0.034 0.000 0.874 296 Q CB -0.684 28.027 28.738 -0.045 0.000 0.960 296 Q HN 0.298 nan 8.270 nan 0.000 0.417 297 L N -1.976 119.201 121.223 -0.076 0.000 3.417 297 L HA -0.384 4.038 4.340 0.136 0.000 0.071 297 L C 1.603 178.401 176.870 -0.119 0.000 4.414 297 L CA 2.395 57.151 54.840 -0.140 0.000 0.544 297 L CB -1.316 40.623 42.059 -0.201 0.000 3.529 297 L HN 0.514 nan 8.230 nan 0.000 0.628 298 L N -3.117 118.053 121.223 -0.088 0.000 2.509 298 L HA 0.088 4.510 4.340 0.136 0.000 0.222 298 L C 2.029 178.883 176.870 -0.026 0.000 1.123 298 L CA 1.494 56.291 54.840 -0.072 0.000 0.856 298 L CB -1.087 40.931 42.059 -0.067 0.000 0.985 298 L HN 0.101 nan 8.230 nan 0.000 0.456 299 T N 0.417 114.964 114.554 -0.012 0.000 2.918 299 T HA -0.138 4.294 4.350 0.136 0.000 0.271 299 T C 1.670 176.429 174.700 0.098 0.000 1.104 299 T CA 1.774 63.895 62.100 0.034 0.000 1.114 299 T CB -0.366 68.508 68.868 0.010 0.000 0.855 299 T HN 0.379 nan 8.240 nan 0.000 0.518 300 I N 0.500 121.103 120.570 0.055 0.000 3.603 300 I HA 0.128 4.380 4.170 0.136 0.000 0.297 300 I C 0.307 176.465 176.117 0.068 0.000 1.269 300 I CA 0.273 61.632 61.300 0.100 0.000 1.361 300 I CB 0.480 38.498 38.000 0.029 0.000 1.063 300 I HN -0.121 nan 8.210 nan 0.000 0.448 301 V N 3.178 123.106 119.914 0.023 0.000 2.302 301 V HA -0.038 4.163 4.120 0.136 0.000 0.244 301 V C 1.209 177.306 176.094 0.005 0.000 1.160 301 V CA 0.225 62.528 62.300 0.004 0.000 1.127 301 V CB -0.450 31.363 31.823 -0.016 0.000 1.253 301 V HN 0.423 nan 8.190 nan 0.000 0.496 302 D N 4.437 124.833 120.400 -0.007 0.000 2.605 302 D HA -0.210 4.512 4.640 0.136 0.000 0.219 302 D C 1.014 177.299 176.300 -0.025 0.000 1.132 302 D CA 1.847 55.824 54.000 -0.039 0.000 0.968 302 D CB 0.273 41.037 40.800 -0.060 0.000 1.330 302 D HN 0.508 nan 8.370 nan 0.000 0.512 303 R N -0.680 119.810 120.500 -0.017 0.000 2.707 303 R HA 0.229 4.651 4.340 0.136 0.000 0.272 303 R C -1.221 175.085 176.300 0.009 0.000 1.011 303 R CA -0.674 55.423 56.100 -0.004 0.000 0.893 303 R CB 1.376 31.672 30.300 -0.006 0.000 1.233 303 R HN 0.250 nan 8.270 nan 0.000 0.464 304 E N 2.297 122.509 120.200 0.020 0.000 2.299 304 E HA 0.197 4.629 4.350 0.136 0.000 0.272 304 E C -1.175 175.447 176.600 0.036 0.000 1.043 304 E CA -0.195 56.231 56.400 0.042 0.000 0.895 304 E CB 1.007 30.740 29.700 0.055 0.000 1.011 304 E HN 0.248 nan 8.360 nan 0.000 0.432 305 V N 3.312 123.251 119.914 0.041 0.000 3.182 305 V HA 0.614 4.816 4.120 0.136 0.000 0.311 305 V C -0.381 175.730 176.094 0.029 0.000 1.221 305 V CA 0.060 62.377 62.300 0.027 0.000 1.060 305 V CB 2.271 34.105 31.823 0.019 0.000 1.164 305 V HN 0.932 nan 8.190 nan 0.000 0.466 306 S N 0.167 115.878 115.700 0.018 0.000 2.806 306 S HA 0.451 5.003 4.470 0.136 0.000 0.306 306 S C 0.551 175.158 174.600 0.012 0.000 1.167 306 S CA -0.500 57.706 58.200 0.010 0.000 0.847 306 S CB 1.299 64.502 63.200 0.006 0.000 1.216 306 S HN 0.652 nan 8.310 nan 0.000 0.532 307 L N 0.833 122.061 121.223 0.009 0.000 2.056 307 L HA -0.033 4.389 4.340 0.136 0.000 0.207 307 L C 2.330 179.215 176.870 0.024 0.000 1.078 307 L CA 1.792 56.643 54.840 0.019 0.000 0.749 307 L CB -0.958 41.116 42.059 0.026 0.000 0.901 307 L HN 0.758 nan 8.230 nan 0.000 0.433 308 E N 0.565 120.779 120.200 0.023 0.000 2.033 308 E HA -0.257 4.174 4.350 0.136 0.000 0.199 308 E C 1.850 178.461 176.600 0.018 0.000 1.011 308 E CA 1.492 57.907 56.400 0.024 0.000 0.815 308 E CB -0.471 29.241 29.700 0.020 0.000 0.755 308 E HN 0.567 nan 8.360 nan 0.000 0.451 309 E N 0.335 120.543 120.200 0.014 0.000 2.401 309 E HA -0.099 4.332 4.350 0.136 0.000 0.199 309 E C 1.830 178.435 176.600 0.008 0.000 1.023 309 E CA 0.803 57.208 56.400 0.009 0.000 0.859 309 E CB -0.288 29.417 29.700 0.008 0.000 0.780 309 E HN 0.218 nan 8.360 nan 0.000 0.523 310 T N 1.689 116.250 114.554 0.012 0.000 2.652 310 T HA -0.118 4.314 4.350 0.136 0.000 0.267 310 T C -0.914 173.788 174.700 0.004 0.000 1.039 310 T CA 1.535 63.642 62.100 0.012 0.000 1.153 310 T CB -1.037 67.843 68.868 0.019 0.000 0.863 310 T HN 0.191 nan 8.240 nan 0.000 0.428 311 P HA -0.159 nan 4.420 nan 0.000 0.218 311 P C 1.701 178.990 177.300 -0.017 0.000 1.154 311 P CA 1.667 64.756 63.100 -0.018 0.000 0.872 311 P CB -0.608 31.073 31.700 -0.033 0.000 0.790 312 G N 0.295 109.088 108.800 -0.012 0.000 2.421 312 G HA2 -0.226 3.816 3.960 0.136 0.000 0.216 312 G HA3 -0.226 3.816 3.960 0.136 0.000 0.216 312 G C 1.839 176.728 174.900 -0.019 0.000 1.171 312 G CA 1.285 46.376 45.100 -0.015 0.000 0.775 312 G HN 0.383 nan 8.290 nan 0.000 0.543 313 A N 0.572 123.382 122.820 -0.016 0.000 1.917 313 A HA -0.027 4.374 4.320 0.136 0.000 0.219 313 A C 2.443 180.011 177.584 -0.027 0.000 1.182 313 A CA 1.462 53.486 52.037 -0.021 0.000 0.633 313 A CB -0.465 18.529 19.000 -0.011 0.000 0.819 313 A HN 0.374 nan 8.150 nan 0.000 0.448 314 L N -1.486 119.727 121.223 -0.016 0.000 2.017 314 L HA -0.217 4.205 4.340 0.136 0.000 0.208 314 L C 2.671 179.530 176.870 -0.019 0.000 1.073 314 L CA 2.030 56.863 54.840 -0.011 0.000 0.745 314 L CB -0.383 41.675 42.059 -0.001 0.000 0.894 314 L HN 0.318 nan 8.230 nan 0.000 0.432 315 K N -0.110 120.277 120.400 -0.021 0.000 2.097 315 K HA -0.159 4.243 4.320 0.136 0.000 0.206 315 K C 1.773 178.350 176.600 -0.038 0.000 1.049 315 K CA 1.199 57.471 56.287 -0.024 0.000 0.933 315 K CB -0.108 32.380 32.500 -0.021 0.000 0.717 315 K HN 0.269 nan 8.250 nan 0.000 0.442 316 D N 0.832 121.205 120.400 -0.046 0.000 2.117 316 D HA -0.128 4.594 4.640 0.136 0.000 0.197 316 D C 0.872 177.110 176.300 -0.103 0.000 0.987 316 D CA 0.760 54.722 54.000 -0.063 0.000 0.829 316 D CB -0.225 40.540 40.800 -0.058 0.000 0.961 316 D HN 0.225 nan 8.370 nan 0.000 0.460 317 I N -1.278 119.214 120.570 -0.130 0.000 2.754 317 I HA 0.294 4.546 4.170 0.136 0.000 0.285 317 I C 1.202 177.178 176.117 -0.235 0.000 1.166 317 I CA -0.064 61.089 61.300 -0.246 0.000 1.417 317 I CB 0.421 38.234 38.000 -0.312 0.000 1.382 317 I HN 0.226 nan 8.210 nan 0.000 0.588 318 L N 3.899 124.914 121.223 -0.348 0.000 5.944 318 L HA -0.148 4.274 4.340 0.136 0.000 0.053 318 L C 0.403 177.216 176.870 -0.095 0.000 3.412 318 L CA 0.388 55.141 54.840 -0.146 0.000 0.970 318 L CB -2.196 39.845 42.059 -0.030 0.000 3.309 318 L HN 1.083 nan 8.230 nan 0.000 1.211 319 Q N 2.588 122.356 119.800 -0.055 0.000 2.255 319 Q HA 0.466 4.887 4.340 0.136 0.000 0.280 319 Q C 0.299 176.249 176.000 -0.083 0.000 1.068 319 Q CA 0.453 56.229 55.803 -0.045 0.000 0.911 319 Q CB -0.522 28.201 28.738 -0.025 0.000 1.157 319 Q HN 0.765 nan 8.270 nan 0.000 0.380 320 N N 1.952 120.606 118.700 -0.077 0.000 2.878 320 N HA -0.183 4.639 4.740 0.136 0.000 0.203 320 N C 0.644 176.107 175.510 -0.079 0.000 1.646 320 N CA 0.475 53.472 53.050 -0.088 0.000 0.978 320 N CB -0.180 38.279 38.487 -0.047 0.000 1.251 320 N HN 0.587 nan 8.380 nan 0.000 0.468 321 R N 0.539 120.993 120.500 -0.077 0.000 2.285 321 R HA 0.017 4.439 4.340 0.136 0.000 0.213 321 R C 0.422 176.674 176.300 -0.080 0.000 1.068 321 R CA 0.433 56.493 56.100 -0.067 0.000 1.004 321 R CB -0.212 30.056 30.300 -0.055 0.000 0.873 321 R HN 0.261 nan 8.270 nan 0.000 0.467 322 I N 1.338 121.851 120.570 -0.094 0.000 2.312 322 I HA 0.128 4.379 4.170 0.136 0.000 0.291 322 I C 0.959 177.019 176.117 -0.095 0.000 1.031 322 I CA -0.340 60.905 61.300 -0.092 0.000 1.293 322 I CB 1.025 38.972 38.000 -0.089 0.000 1.403 322 I HN 0.281 nan 8.210 nan 0.000 0.484 323 Q N 3.855 123.584 119.800 -0.118 0.000 1.990 323 Q HA 0.159 4.581 4.340 0.136 0.000 0.195 323 Q C 1.817 177.760 176.000 -0.094 0.000 0.977 323 Q CA 1.566 57.273 55.803 -0.161 0.000 0.828 323 Q CB 0.040 28.574 28.738 -0.339 0.000 0.896 323 Q HN 0.945 nan 8.270 nan 0.000 0.447 324 G N 0.472 109.218 108.800 -0.090 0.000 2.751 324 G HA2 0.049 4.091 3.960 0.136 0.000 0.142 324 G HA3 0.049 4.091 3.960 0.136 0.000 0.142 324 G C -0.106 174.811 174.900 0.029 0.000 1.783 324 G CA -0.226 44.905 45.100 0.052 0.000 1.018 324 G HN 0.216 nan 8.290 nan 0.000 0.474 325 R N -1.813 118.705 120.500 0.030 0.000 2.832 325 R HA 0.556 4.978 4.340 0.136 0.000 0.271 325 R C -1.376 174.928 176.300 0.007 0.000 0.996 325 R CA -0.647 55.465 56.100 0.019 0.000 0.977 325 R CB 2.306 32.628 30.300 0.036 0.000 1.168 325 R HN 0.207 nan 8.270 nan 0.000 0.482 326 V N 4.981 124.900 119.914 0.008 0.000 2.370 326 V HA 0.341 4.543 4.120 0.136 0.000 0.283 326 V C 0.467 176.579 176.094 0.031 0.000 1.023 326 V CA -0.543 61.763 62.300 0.010 0.000 0.857 326 V CB 1.141 32.964 31.823 0.001 0.000 0.985 326 V HN 0.580 nan 8.190 nan 0.000 0.443 327 I N 3.528 124.122 120.570 0.041 0.000 3.502 327 I HA 0.743 4.995 4.170 0.136 0.000 0.302 327 I C -0.581 175.593 176.117 0.095 0.000 1.170 327 I CA -1.008 60.337 61.300 0.075 0.000 0.953 327 I CB 1.277 39.324 38.000 0.079 0.000 1.475 327 I HN 0.233 nan 8.210 nan 0.000 0.657 328 V N 1.315 121.318 119.914 0.148 0.000 2.532 328 V HA 0.308 4.510 4.120 0.136 0.000 0.294 328 V C -0.137 176.028 176.094 0.117 0.000 1.036 328 V CA -0.783 61.581 62.300 0.106 0.000 0.876 328 V CB 1.190 33.052 31.823 0.064 0.000 1.012 328 V HN 0.625 nan 8.190 nan 0.000 0.432 329 K N 3.192 123.621 120.400 0.049 0.000 2.219 329 K HA 0.717 5.119 4.320 0.136 0.000 0.258 329 K C -0.995 175.483 176.600 -0.204 0.000 1.008 329 K CA -0.235 55.958 56.287 -0.158 0.000 0.928 329 K CB 0.905 33.360 32.500 -0.076 0.000 0.983 329 K HN 0.522 nan 8.250 nan 0.000 0.484 330 L N 0.000 121.030 121.223 -0.321 0.000 2.949 330 L HA 0.000 4.422 4.340 0.136 0.000 0.249 330 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 330 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502