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 2ptr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELSSLTAVS PVDGRYGDKV SALRGIFSEY GLLKFRVQVE VRWLQKLAAH DATA SEQUENCE AAIKEVPAFA ADAIGYLDAI VASFSEEDAA RIKTIERTTN HDVKAVEYFL DATA SEQUENCE KEKVAEIPEL HAVSEFIHFA CTSEDINNLS HALMLKTARD EVILPYWRQL DATA SEQUENCE IDGLKDLAVQ YRDIPLLSRT AGQPATPSTI GKEMANVAYR MERQYRQLNQ DATA SEQUENCE VEILGKINGA VGNYNAHIAA YPEVDWHQFS EEFVTSLGIQ WNPYTTQIEP DATA SEQUENCE HDYIAELFDC VARFNTILID FDRDVWGYIA LNHFKQKTIA GEIGSSTMPH DATA SEQUENCE KVNPIDFENS EGNLGLSNAV LQHLASKLPV SRWQRDLTDS TVLRNLGVGI DATA SEQUENCE GYALIAYQST LKGVSKLEVN RDHLLDELDH NWEVLAEPIQ TVMRRYGIEK DATA SEQUENCE PYEKLKELXX XXXVDAEGMK QFIDGLALPE EEKARLKAMT PANYIGRAIT DATA SEQUENCE MVDELKHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 1.565 121.761 120.200 -0.006 0.000 2.390 2 E HA 0.354 4.705 4.350 0.001 0.000 0.261 2 E C -0.835 175.760 176.600 -0.008 0.000 1.076 2 E CA -0.632 55.764 56.400 -0.006 0.000 0.905 2 E CB 1.087 30.783 29.700 -0.006 0.000 0.984 2 E HN 0.567 nan 8.360 nan 0.000 0.427 3 L N 2.009 123.227 121.223 -0.007 0.000 2.410 3 L HA 0.122 4.463 4.340 0.001 0.000 0.273 3 L C -0.043 176.820 176.870 -0.012 0.000 1.152 3 L CA 0.650 55.484 54.840 -0.009 0.000 0.855 3 L CB 0.278 42.334 42.059 -0.006 0.000 1.129 3 L HN 0.629 nan 8.230 nan 0.000 0.463 4 S N 1.676 117.366 115.700 -0.016 0.000 2.643 4 S HA 0.295 4.766 4.470 0.001 0.000 0.270 4 S C 0.493 175.079 174.600 -0.023 0.000 1.166 4 S CA -0.046 58.143 58.200 -0.018 0.000 0.815 4 S CB 0.930 64.119 63.200 -0.018 0.000 1.139 4 S HN 0.588 nan 8.310 nan 0.000 0.472 5 S N -0.255 115.429 115.700 -0.026 0.000 2.383 5 S HA -0.035 4.435 4.470 0.001 0.000 0.229 5 S C 1.637 176.210 174.600 -0.045 0.000 1.030 5 S CA 1.533 59.712 58.200 -0.035 0.000 1.002 5 S CB -0.945 62.235 63.200 -0.034 0.000 0.829 5 S HN 0.569 nan 8.310 nan 0.000 0.467 6 L N 0.745 121.945 121.223 -0.038 0.000 2.156 6 L HA -0.032 4.309 4.340 0.001 0.000 0.208 6 L C 2.615 179.463 176.870 -0.037 0.000 1.095 6 L CA 1.614 56.429 54.840 -0.041 0.000 0.770 6 L CB -0.542 41.498 42.059 -0.032 0.000 0.914 6 L HN 0.523 nan 8.230 nan 0.000 0.439 7 T N -3.384 111.153 114.554 -0.029 0.000 3.060 7 T HA 0.302 4.653 4.350 0.001 0.000 0.249 7 T C 0.858 175.544 174.700 -0.023 0.000 1.079 7 T CA 0.119 62.205 62.100 -0.024 0.000 1.013 7 T CB -0.046 68.811 68.868 -0.018 0.000 0.975 7 T HN 0.153 nan 8.240 nan 0.000 0.518 8 A N 1.430 124.234 122.820 -0.027 0.000 2.546 8 A HA 0.432 4.752 4.320 0.001 0.000 0.243 8 A C 1.596 179.166 177.584 -0.023 0.000 1.063 8 A CA -0.294 51.729 52.037 -0.024 0.000 0.757 8 A CB 0.073 19.055 19.000 -0.029 0.000 0.991 8 A HN 0.235 nan 8.150 nan 0.000 0.503 9 V N 2.729 122.636 119.914 -0.013 0.000 2.307 9 V HA -0.093 4.028 4.120 0.001 0.000 0.245 9 V C 1.720 177.814 176.094 -0.001 0.000 1.045 9 V CA 2.220 64.515 62.300 -0.007 0.000 1.024 9 V CB -0.595 31.227 31.823 -0.002 0.000 0.651 9 V HN 0.906 nan 8.190 nan 0.000 0.449 10 S N 1.359 117.060 115.700 0.000 0.000 2.537 10 S HA 0.216 4.687 4.470 0.001 0.000 0.275 10 S C -1.051 173.550 174.600 0.002 0.000 1.272 10 S CA -1.239 56.970 58.200 0.015 0.000 1.050 10 S CB 1.368 64.565 63.200 -0.005 0.000 0.961 10 S HN 0.266 nan 8.310 nan 0.000 0.496 11 P HA 0.007 nan 4.420 nan 0.000 0.233 11 P C 1.298 178.636 177.300 0.063 0.000 1.167 11 P CA 0.383 63.480 63.100 -0.004 0.000 0.770 11 P CB 0.020 31.751 31.700 0.052 0.000 0.837 12 V N 0.909 120.838 119.914 0.024 0.000 2.515 12 V HA -0.126 3.995 4.120 0.001 0.000 0.250 12 V C 1.881 177.961 176.094 -0.023 0.000 1.058 12 V CA 1.970 64.240 62.300 -0.050 0.000 1.064 12 V CB -0.844 30.805 31.823 -0.289 0.000 0.675 12 V HN 0.122 nan 8.190 nan 0.000 0.461 13 D N -0.753 119.628 120.400 -0.031 0.000 2.417 13 D HA 0.152 4.792 4.640 0.001 0.000 0.207 13 D C 1.485 177.767 176.300 -0.031 0.000 1.075 13 D CA 0.945 54.932 54.000 -0.021 0.000 0.851 13 D CB 0.897 41.686 40.800 -0.019 0.000 0.976 13 D HN 0.457 nan 8.370 nan 0.000 0.505 14 G N 0.726 109.494 108.800 -0.053 0.000 2.992 14 G HA2 -0.059 3.901 3.960 0.001 0.000 0.195 14 G HA3 -0.059 3.901 3.960 0.001 0.000 0.195 14 G C 1.295 176.106 174.900 -0.148 0.000 2.032 14 G CA -0.039 45.008 45.100 -0.089 0.000 0.831 14 G HN 0.017 nan 8.290 nan 0.000 0.647 15 R N -0.926 119.403 120.500 -0.285 0.000 2.117 15 R HA -0.138 4.203 4.340 0.001 0.000 0.243 15 R C 1.756 177.802 176.300 -0.424 0.000 1.143 15 R CA 1.704 57.535 56.100 -0.448 0.000 0.968 15 R CB -0.352 29.498 30.300 -0.750 0.000 0.863 15 R HN 0.507 nan 8.270 nan 0.000 0.444 16 Y N -0.945 119.349 120.300 -0.010 0.000 2.524 16 Y HA 0.334 4.885 4.550 0.001 0.000 0.266 16 Y C 1.885 177.772 175.900 -0.021 0.000 1.180 16 Y CA -0.123 57.968 58.100 -0.015 0.000 1.244 16 Y CB -0.143 38.304 38.460 -0.021 0.000 1.125 16 Y HN 0.146 nan 8.280 nan 0.000 0.524 17 G N 1.182 110.015 108.800 0.054 0.000 2.505 17 G HA2 -0.359 3.602 3.960 0.001 0.000 0.220 17 G HA3 -0.359 3.602 3.960 0.001 0.000 0.220 17 G C 1.356 176.285 174.900 0.048 0.000 1.145 17 G CA 1.587 46.708 45.100 0.035 0.000 0.761 17 G HN 0.503 nan 8.290 nan 0.000 0.571 18 D N 0.261 120.692 120.400 0.053 0.000 2.348 18 D HA -0.033 4.607 4.640 0.001 0.000 0.216 18 D C 1.830 178.175 176.300 0.075 0.000 0.970 18 D CA 0.596 54.629 54.000 0.055 0.000 0.889 18 D CB -0.140 40.688 40.800 0.048 0.000 0.912 18 D HN 0.191 nan 8.370 nan 0.000 0.524 19 K N 0.356 120.810 120.400 0.090 0.000 2.400 19 K HA 0.086 4.406 4.320 0.001 0.000 0.194 19 K C 1.424 178.066 176.600 0.069 0.000 1.033 19 K CA 0.464 56.800 56.287 0.081 0.000 1.021 19 K CB 1.011 33.550 32.500 0.065 0.000 0.808 19 K HN 0.349 nan 8.250 nan 0.000 0.505 20 V N -1.547 118.406 119.914 0.065 0.000 3.111 20 V HA 0.135 4.256 4.120 0.001 0.000 0.343 20 V C 1.522 177.665 176.094 0.082 0.000 1.417 20 V CA 0.290 62.629 62.300 0.065 0.000 1.142 20 V CB 0.143 31.978 31.823 0.020 0.000 1.114 20 V HN 0.074 nan 8.190 nan 0.000 0.520 21 S N 1.583 117.330 115.700 0.078 0.000 2.402 21 S HA -0.187 4.284 4.470 0.001 0.000 0.233 21 S C 2.040 176.687 174.600 0.078 0.000 1.030 21 S CA 1.781 60.019 58.200 0.064 0.000 1.003 21 S CB -0.560 62.670 63.200 0.050 0.000 0.813 21 S HN 1.297 nan 8.310 nan 0.000 0.477 22 A N 2.030 124.910 122.820 0.101 0.000 1.978 22 A HA 0.126 4.447 4.320 0.001 0.000 0.220 22 A C 2.279 179.938 177.584 0.125 0.000 1.170 22 A CA 1.401 53.501 52.037 0.106 0.000 0.636 22 A CB -0.818 18.256 19.000 0.123 0.000 0.810 22 A HN 0.590 nan 8.150 nan 0.000 0.448 23 L N -1.232 120.085 121.223 0.157 0.000 2.362 23 L HA -0.117 4.224 4.340 0.001 0.000 0.219 23 L C 2.586 179.575 176.870 0.198 0.000 1.134 23 L CA 0.793 55.770 54.840 0.227 0.000 0.807 23 L CB -0.480 41.741 42.059 0.270 0.000 0.927 23 L HN 0.385 nan 8.230 nan 0.000 0.447 24 R N 0.120 120.701 120.500 0.135 0.000 2.189 24 R HA -0.065 4.276 4.340 0.001 0.000 0.223 24 R C 2.025 178.419 176.300 0.156 0.000 1.092 24 R CA 1.066 57.236 56.100 0.117 0.000 0.989 24 R CB -0.310 30.019 30.300 0.047 0.000 0.876 24 R HN 0.358 nan 8.270 nan 0.000 0.457 25 G N -0.609 108.283 108.800 0.152 0.000 3.088 25 G HA2 0.108 4.068 3.960 0.001 0.000 0.217 25 G HA3 0.108 4.068 3.960 0.001 0.000 0.217 25 G C 1.045 176.051 174.900 0.178 0.000 1.159 25 G CA -0.109 45.133 45.100 0.236 0.000 0.760 25 G HN 0.119 nan 8.290 nan 0.000 0.550 26 I N -1.658 118.984 120.570 0.119 0.000 3.534 26 I HA 0.274 4.445 4.170 0.001 0.000 0.251 26 I C 1.400 177.462 176.117 -0.091 0.000 1.136 26 I CA 0.097 61.391 61.300 -0.011 0.000 1.475 26 I CB 0.173 37.980 38.000 -0.321 0.000 1.526 26 I HN -0.028 nan 8.210 nan 0.000 0.454 27 F N 1.895 121.958 119.950 0.188 0.000 2.754 27 F HA 0.128 4.655 4.527 0.001 0.000 0.297 27 F C 1.850 177.726 175.800 0.127 0.000 1.122 27 F CA -0.329 57.757 58.000 0.144 0.000 1.400 27 F CB -0.389 38.667 39.000 0.092 0.000 1.117 27 F HN -0.010 nan 8.300 nan 0.000 0.587 28 S N -0.281 115.587 115.700 0.281 0.000 2.617 28 S HA -0.029 4.442 4.470 0.001 0.000 0.255 28 S C 1.428 176.145 174.600 0.195 0.000 1.318 28 S CA -0.292 58.038 58.200 0.215 0.000 0.978 28 S CB 0.578 63.903 63.200 0.208 0.000 0.961 28 S HN 0.393 nan 8.310 nan 0.000 0.582 29 E N -0.405 119.894 120.200 0.164 0.000 2.150 29 E HA -0.167 4.184 4.350 0.001 0.000 0.193 29 E C 1.790 178.476 176.600 0.144 0.000 0.985 29 E CA 0.907 57.387 56.400 0.134 0.000 0.814 29 E CB -0.308 29.456 29.700 0.106 0.000 0.752 29 E HN 0.801 nan 8.360 nan 0.000 0.466 30 Y N 0.242 120.591 120.300 0.082 0.000 2.181 30 Y HA -0.108 4.443 4.550 0.001 0.000 0.288 30 Y C 2.036 177.987 175.900 0.085 0.000 1.146 30 Y CA 2.083 60.252 58.100 0.114 0.000 1.164 30 Y CB -0.699 37.813 38.460 0.087 0.000 0.982 30 Y HN 0.058 nan 8.280 nan 0.000 0.515 31 G N 0.707 109.543 108.800 0.061 0.000 2.421 31 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 31 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 31 G C 1.550 176.406 174.900 -0.074 0.000 1.171 31 G CA 1.030 46.082 45.100 -0.080 0.000 0.775 31 G HN 0.471 nan 8.290 nan 0.000 0.543 32 L N 0.557 121.815 121.223 0.059 0.000 2.012 32 L HA 0.045 4.385 4.340 0.001 0.000 0.210 32 L C 2.698 179.529 176.870 -0.066 0.000 1.073 32 L CA 1.476 56.370 54.840 0.090 0.000 0.748 32 L CB -0.500 41.631 42.059 0.121 0.000 0.891 32 L HN 0.218 nan 8.230 nan 0.000 0.431 33 L N -0.530 120.595 121.223 -0.164 0.000 2.056 33 L HA -0.225 4.115 4.340 0.001 0.000 0.207 33 L C 2.665 179.092 176.870 -0.738 0.000 1.078 33 L CA 1.670 56.334 54.840 -0.293 0.000 0.749 33 L CB -0.685 41.295 42.059 -0.132 0.000 0.901 33 L HN 0.361 nan 8.230 nan 0.000 0.433 34 K N 0.337 120.118 120.400 -1.032 0.000 2.032 34 K HA -0.214 4.106 4.320 0.001 0.000 0.209 34 K C 2.120 178.200 176.600 -0.866 0.000 1.048 34 K CA 1.809 57.223 56.287 -1.456 0.000 0.927 34 K CB -0.180 31.600 32.500 -1.200 0.000 0.712 34 K HN 0.047 nan 8.250 nan 0.000 0.441 35 F N 1.121 120.834 119.950 -0.394 0.000 2.234 35 F HA -0.009 4.519 4.527 0.001 0.000 0.299 35 F C 2.423 178.112 175.800 -0.185 0.000 1.087 35 F CA 1.034 58.895 58.000 -0.233 0.000 1.340 35 F CB -0.254 38.647 39.000 -0.164 0.000 1.031 35 F HN -0.000 nan 8.300 nan 0.000 0.500 36 R N -0.273 120.197 120.500 -0.049 0.000 2.081 36 R HA -0.124 4.217 4.340 0.001 0.000 0.235 36 R C 2.213 178.498 176.300 -0.025 0.000 1.131 36 R CA 1.383 57.465 56.100 -0.031 0.000 0.960 36 R CB -0.797 29.467 30.300 -0.059 0.000 0.856 36 R HN 0.149 nan 8.270 nan 0.000 0.436 37 V N 1.025 120.842 119.914 -0.162 0.000 2.343 37 V HA -0.282 3.838 4.120 0.001 0.000 0.247 37 V C 2.494 178.599 176.094 0.018 0.000 1.051 37 V CA 1.833 64.087 62.300 -0.078 0.000 1.036 37 V CB -0.510 31.157 31.823 -0.259 0.000 0.654 37 V HN 0.409 nan 8.190 nan 0.000 0.451 38 Q N -0.260 119.521 119.800 -0.031 0.000 2.061 38 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 38 Q C 2.248 178.344 176.000 0.161 0.000 0.984 38 Q CA 2.467 58.307 55.803 0.061 0.000 0.846 38 Q CB -0.107 28.670 28.738 0.065 0.000 0.902 38 Q HN 0.522 nan 8.270 nan 0.000 0.421 39 V N 1.470 121.491 119.914 0.177 0.000 2.295 39 V HA -0.238 3.883 4.120 0.001 0.000 0.246 39 V C 2.323 178.655 176.094 0.396 0.000 1.049 39 V CA 2.002 64.478 62.300 0.293 0.000 1.024 39 V CB -0.637 31.322 31.823 0.227 0.000 0.648 39 V HN 0.380 nan 8.190 nan 0.000 0.447 40 E N 0.093 120.463 120.200 0.284 0.000 2.085 40 E HA -0.176 4.175 4.350 0.001 0.000 0.194 40 E C 2.331 179.159 176.600 0.379 0.000 0.994 40 E CA 1.404 57.997 56.400 0.321 0.000 0.801 40 E CB -0.438 29.418 29.700 0.259 0.000 0.743 40 E HN 0.492 nan 8.360 nan 0.000 0.453 41 V N 1.796 121.896 119.914 0.309 0.000 2.295 41 V HA -0.230 3.890 4.120 0.001 0.000 0.246 41 V C 2.354 178.657 176.094 0.349 0.000 1.049 41 V CA 1.547 64.024 62.300 0.294 0.000 1.024 41 V CB -0.380 31.572 31.823 0.214 0.000 0.648 41 V HN 0.138 nan 8.190 nan 0.000 0.447 42 R N -0.826 119.909 120.500 0.391 0.000 2.120 42 R HA -0.172 4.169 4.340 0.001 0.000 0.234 42 R C 2.010 178.704 176.300 0.657 0.000 1.123 42 R CA 1.442 57.821 56.100 0.465 0.000 0.975 42 R CB -1.006 29.538 30.300 0.406 0.000 0.866 42 R HN 0.750 nan 8.270 nan 0.000 0.446 43 W N 1.258 122.812 121.300 0.425 0.000 2.355 43 W HA -0.204 4.457 4.660 0.001 0.000 0.309 43 W C 1.698 178.315 176.519 0.162 0.000 1.206 43 W CA 0.952 58.326 57.345 0.048 0.000 1.284 43 W CB -0.281 29.127 29.460 -0.087 0.000 1.145 43 W HN 0.057 nan 8.180 nan 0.000 0.502 44 L N 1.796 123.216 121.223 0.327 0.000 2.042 44 L HA -0.248 4.093 4.340 0.001 0.000 0.210 44 L C 2.606 179.579 176.870 0.171 0.000 1.076 44 L CA 2.219 57.204 54.840 0.240 0.000 0.749 44 L CB -1.099 41.190 42.059 0.384 0.000 0.893 44 L HN 0.061 nan 8.230 nan 0.000 0.432 45 Q N -0.686 119.272 119.800 0.262 0.000 2.124 45 Q HA -0.272 4.069 4.340 0.001 0.000 0.202 45 Q C 2.254 178.252 176.000 -0.004 0.000 0.977 45 Q CA 1.928 57.853 55.803 0.203 0.000 0.850 45 Q CB -0.182 28.708 28.738 0.253 0.000 0.901 45 Q HN 0.516 nan 8.270 nan 0.000 0.429 46 K N 0.731 121.126 120.400 -0.009 0.000 2.103 46 K HA -0.097 4.224 4.320 0.001 0.000 0.204 46 K C 1.938 178.440 176.600 -0.164 0.000 1.052 46 K CA 0.593 56.802 56.287 -0.131 0.000 0.945 46 K CB 0.057 32.437 32.500 -0.200 0.000 0.722 46 K HN 0.136 nan 8.250 nan 0.000 0.443 47 L N 0.511 121.610 121.223 -0.206 0.000 2.046 47 L HA -0.181 4.159 4.340 0.001 0.000 0.208 47 L C 2.623 179.307 176.870 -0.310 0.000 1.077 47 L CA 1.334 56.025 54.840 -0.249 0.000 0.747 47 L CB -0.599 41.251 42.059 -0.349 0.000 0.896 47 L HN 0.273 nan 8.230 nan 0.000 0.432 48 A N 0.079 122.638 122.820 -0.435 0.000 1.877 48 A HA -0.179 4.141 4.320 0.001 0.000 0.216 48 A C 2.461 179.790 177.584 -0.425 0.000 1.186 48 A CA 1.819 53.458 52.037 -0.664 0.000 0.620 48 A CB -0.754 17.375 19.000 -1.450 0.000 0.822 48 A HN 0.406 nan 8.150 nan 0.000 0.443 49 A N -1.399 121.240 122.820 -0.301 0.000 2.119 49 A HA 0.000 4.321 4.320 0.001 0.000 0.217 49 A C 1.113 178.587 177.584 -0.182 0.000 1.153 49 A CA 0.927 52.839 52.037 -0.210 0.000 0.692 49 A CB -0.647 18.259 19.000 -0.157 0.000 0.799 49 A HN 0.668 nan 8.150 nan 0.000 0.458 50 H N -0.311 118.614 119.070 -0.242 0.000 2.944 50 H HA 0.472 5.029 4.556 0.001 0.000 0.278 50 H C 1.277 176.474 175.328 -0.218 0.000 1.083 50 H CA 0.130 56.053 56.048 -0.210 0.000 1.479 50 H CB 0.988 30.668 29.762 -0.137 0.000 1.486 50 H HN 0.168 nan 8.280 nan 0.000 0.493 51 A N 4.552 127.121 122.820 -0.418 0.000 1.978 51 A HA -0.176 4.145 4.320 0.001 0.000 0.220 51 A C 2.331 179.804 177.584 -0.185 0.000 1.170 51 A CA 1.537 53.408 52.037 -0.277 0.000 0.636 51 A CB -0.818 18.021 19.000 -0.268 0.000 0.810 51 A HN 0.799 nan 8.150 nan 0.000 0.448 52 A N -0.808 121.913 122.820 -0.164 0.000 2.119 52 A HA 0.239 4.560 4.320 0.001 0.000 0.217 52 A C 1.021 178.627 177.584 0.037 0.000 1.153 52 A CA 0.454 52.500 52.037 0.015 0.000 0.692 52 A CB -0.348 18.716 19.000 0.106 0.000 0.799 52 A HN 0.437 nan 8.150 nan 0.000 0.458 53 I N 0.439 120.995 120.570 -0.024 0.000 2.317 53 I HA 0.094 4.265 4.170 0.001 0.000 0.286 53 I C 0.624 176.626 176.117 -0.192 0.000 1.119 53 I CA -0.219 60.935 61.300 -0.244 0.000 1.228 53 I CB 0.793 38.478 38.000 -0.524 0.000 1.476 53 I HN 0.198 nan 8.210 nan 0.000 0.514 54 K N 2.386 122.738 120.400 -0.081 0.000 2.283 54 K HA -0.126 4.195 4.320 0.001 0.000 0.202 54 K C 1.212 177.719 176.600 -0.156 0.000 1.048 54 K CA 1.019 57.245 56.287 -0.102 0.000 0.948 54 K CB 0.127 32.602 32.500 -0.040 0.000 0.742 54 K HN 0.393 nan 8.250 nan 0.000 0.458 55 E N 0.295 120.381 120.200 -0.190 0.000 2.409 55 E HA -0.058 4.293 4.350 0.001 0.000 0.198 55 E C -0.319 175.925 176.600 -0.593 0.000 1.024 55 E CA 0.532 56.745 56.400 -0.311 0.000 0.861 55 E CB 0.316 29.873 29.700 -0.239 0.000 0.788 55 E HN -0.064 nan 8.360 nan 0.000 0.521 56 V N 2.775 122.346 119.914 -0.571 0.000 2.320 56 V HA 0.227 4.348 4.120 0.001 0.000 0.268 56 V C -2.328 173.522 176.094 -0.407 0.000 1.021 56 V CA -1.795 60.178 62.300 -0.544 0.000 0.813 56 V CB 0.927 32.356 31.823 -0.657 0.000 1.054 56 V HN 0.007 nan 8.190 nan 0.000 0.444 57 P HA 0.185 nan 4.420 nan 0.000 0.270 57 P C 0.060 177.172 177.300 -0.314 0.000 1.223 57 P CA 0.061 63.028 63.100 -0.220 0.000 0.785 57 P CB 0.993 32.630 31.700 -0.106 0.000 0.923 58 A N 2.458 125.134 122.820 -0.241 0.000 2.540 58 A HA 0.167 4.487 4.320 0.001 0.000 0.239 58 A C 0.144 177.673 177.584 -0.092 0.000 1.061 58 A CA -0.010 51.881 52.037 -0.242 0.000 0.758 58 A CB -0.901 18.018 19.000 -0.135 0.000 0.991 58 A HN 0.445 nan 8.150 nan 0.000 0.502 59 F N 1.197 121.128 119.950 -0.033 0.000 2.399 59 F HA 0.443 4.971 4.527 0.001 0.000 0.342 59 F C 1.169 176.963 175.800 -0.010 0.000 1.106 59 F CA -0.249 57.742 58.000 -0.015 0.000 1.196 59 F CB 1.145 40.147 39.000 0.004 0.000 1.163 59 F HN 0.742 nan 8.300 nan 0.000 0.547 60 A N 2.024 124.964 122.820 0.199 0.000 2.313 60 A HA 0.529 4.849 4.320 0.001 0.000 0.261 60 A C 1.135 178.772 177.584 0.088 0.000 1.090 60 A CA 0.094 52.191 52.037 0.099 0.000 0.807 60 A CB 0.267 19.303 19.000 0.060 0.000 1.055 60 A HN 0.977 nan 8.150 nan 0.000 0.492 61 A N 0.040 122.896 122.820 0.060 0.000 1.927 61 A HA -0.208 4.113 4.320 0.001 0.000 0.220 61 A C 1.557 179.171 177.584 0.050 0.000 1.185 61 A CA 2.241 54.309 52.037 0.053 0.000 0.639 61 A CB -0.680 18.342 19.000 0.036 0.000 0.820 61 A HN 0.830 nan 8.150 nan 0.000 0.451 62 D N -0.341 120.083 120.400 0.038 0.000 2.149 62 D HA 0.002 4.642 4.640 0.001 0.000 0.201 62 D C 2.232 178.559 176.300 0.045 0.000 0.972 62 D CA 1.306 55.330 54.000 0.040 0.000 0.835 62 D CB -0.224 40.590 40.800 0.023 0.000 0.966 62 D HN 0.475 nan 8.370 nan 0.000 0.476 63 A N 1.056 123.877 122.820 0.001 0.000 1.929 63 A HA -0.081 4.240 4.320 0.001 0.000 0.216 63 A C 2.318 179.887 177.584 -0.026 0.000 1.176 63 A CA 0.565 52.559 52.037 -0.073 0.000 0.628 63 A CB -0.565 18.307 19.000 -0.215 0.000 0.816 63 A HN 0.126 nan 8.150 nan 0.000 0.444 64 I N -0.243 120.349 120.570 0.035 0.000 2.226 64 I HA -0.208 3.962 4.170 0.001 0.000 0.245 64 I C 2.660 178.827 176.117 0.083 0.000 1.100 64 I CA 1.145 62.499 61.300 0.089 0.000 1.374 64 I CB -0.553 37.522 38.000 0.125 0.000 1.057 64 I HN 0.410 nan 8.210 nan 0.000 0.413 65 G N -0.250 108.597 108.800 0.079 0.000 2.422 65 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 65 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 65 G C 1.626 176.576 174.900 0.083 0.000 1.146 65 G CA 0.539 45.681 45.100 0.071 0.000 0.769 65 G HN 0.369 nan 8.290 nan 0.000 0.547 66 Y N 0.928 121.217 120.300 -0.018 0.000 2.200 66 Y HA 0.049 4.600 4.550 0.001 0.000 0.290 66 Y C 2.548 178.443 175.900 -0.009 0.000 1.137 66 Y CA 1.164 59.251 58.100 -0.021 0.000 1.163 66 Y CB -0.085 38.346 38.460 -0.049 0.000 0.988 66 Y HN 0.099 nan 8.280 nan 0.000 0.518 67 L N -0.363 120.947 121.223 0.145 0.000 2.056 67 L HA -0.208 4.133 4.340 0.001 0.000 0.207 67 L C 1.955 178.854 176.870 0.047 0.000 1.078 67 L CA 1.414 56.312 54.840 0.096 0.000 0.749 67 L CB -0.553 41.568 42.059 0.104 0.000 0.901 67 L HN 0.159 nan 8.230 nan 0.000 0.433 68 D N 0.252 120.680 120.400 0.047 0.000 2.178 68 D HA -0.141 4.499 4.640 0.001 0.000 0.201 68 D C 2.194 178.498 176.300 0.005 0.000 0.980 68 D CA 1.397 55.420 54.000 0.038 0.000 0.842 68 D CB 0.024 40.849 40.800 0.042 0.000 0.948 68 D HN 0.307 nan 8.370 nan 0.000 0.472 69 A N 0.534 123.328 122.820 -0.045 0.000 1.930 69 A HA -0.082 4.238 4.320 0.001 0.000 0.217 69 A C 2.329 179.871 177.584 -0.070 0.000 1.175 69 A CA 0.563 52.554 52.037 -0.075 0.000 0.627 69 A CB -0.566 18.346 19.000 -0.146 0.000 0.815 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 I N -0.428 120.081 120.570 -0.101 0.000 2.208 70 I HA -0.235 3.936 4.170 0.001 0.000 0.245 70 I C 2.336 178.527 176.117 0.125 0.000 1.097 70 I CA 1.215 62.515 61.300 -0.000 0.000 1.363 70 I CB -0.287 37.721 38.000 0.013 0.000 1.051 70 I HN 0.172 nan 8.210 nan 0.000 0.413 71 V N 0.899 120.861 119.914 0.079 0.000 2.244 71 V HA -0.253 3.868 4.120 0.001 0.000 0.244 71 V C 2.685 178.813 176.094 0.056 0.000 1.042 71 V CA 2.023 64.360 62.300 0.062 0.000 1.006 71 V CB -1.051 30.799 31.823 0.045 0.000 0.641 71 V HN 0.478 nan 8.190 nan 0.000 0.446 72 A N 0.514 123.359 122.820 0.042 0.000 1.933 72 A HA -0.177 4.144 4.320 0.001 0.000 0.218 72 A C 2.335 179.956 177.584 0.062 0.000 1.175 72 A CA 2.219 54.279 52.037 0.038 0.000 0.628 72 A CB -0.576 18.438 19.000 0.024 0.000 0.814 72 A HN 0.695 nan 8.150 nan 0.000 0.444 73 S N -1.832 113.910 115.700 0.070 0.000 2.577 73 S HA 0.214 4.685 4.470 0.001 0.000 0.219 73 S C 0.307 174.978 174.600 0.118 0.000 0.962 73 S CA -0.626 57.615 58.200 0.069 0.000 0.921 73 S CB -0.780 62.432 63.200 0.020 0.000 0.789 73 S HN 0.340 nan 8.310 nan 0.000 0.497 74 F N 4.538 124.498 119.950 0.017 0.000 2.548 74 F HA 0.171 4.699 4.527 0.001 0.000 0.403 74 F C 0.691 176.558 175.800 0.112 0.000 1.004 74 F CA 0.522 58.539 58.000 0.028 0.000 1.177 74 F CB 0.268 39.216 39.000 -0.087 0.000 0.974 74 F HN 0.400 nan 8.300 nan 0.000 0.541 75 S N 3.565 118.991 115.700 -0.456 0.000 2.739 75 S HA 0.383 4.854 4.470 0.001 0.000 0.306 75 S C 0.666 175.115 174.600 -0.251 0.000 1.115 75 S CA -0.639 57.436 58.200 -0.209 0.000 0.985 75 S CB 1.614 64.726 63.200 -0.146 0.000 1.133 75 S HN 0.729 nan 8.310 nan 0.000 0.541 76 E N 0.399 120.528 120.200 -0.118 0.000 2.150 76 E HA -0.140 4.210 4.350 0.001 0.000 0.193 76 E C 1.384 177.913 176.600 -0.117 0.000 0.985 76 E CA 1.210 57.555 56.400 -0.093 0.000 0.814 76 E CB -0.172 29.430 29.700 -0.164 0.000 0.752 76 E HN 0.646 nan 8.360 nan 0.000 0.466 77 E N 1.155 121.273 120.200 -0.136 0.000 2.047 77 E HA -0.162 4.188 4.350 0.001 0.000 0.191 77 E C 1.685 178.208 176.600 -0.128 0.000 0.987 77 E CA 1.073 57.415 56.400 -0.096 0.000 0.799 77 E CB -0.144 29.519 29.700 -0.062 0.000 0.752 77 E HN 0.194 nan 8.360 nan 0.000 0.449 78 D N 0.228 120.467 120.400 -0.268 0.000 2.097 78 D HA -0.140 4.501 4.640 0.001 0.000 0.195 78 D C 1.852 177.841 176.300 -0.517 0.000 0.989 78 D CA 1.561 55.347 54.000 -0.357 0.000 0.827 78 D CB -0.346 40.046 40.800 -0.680 0.000 0.966 78 D HN 0.202 nan 8.370 nan 0.000 0.456 79 A N 1.208 123.716 122.820 -0.520 0.000 1.908 79 A HA -0.094 4.227 4.320 0.001 0.000 0.218 79 A C 2.341 179.883 177.584 -0.070 0.000 1.181 79 A CA 2.347 54.296 52.037 -0.146 0.000 0.627 79 A CB -0.697 18.364 19.000 0.102 0.000 0.818 79 A HN 0.248 nan 8.150 nan 0.000 0.445 80 A N -0.338 122.445 122.820 -0.062 0.000 1.933 80 A HA -0.136 4.184 4.320 0.001 0.000 0.218 80 A C 2.163 179.751 177.584 0.006 0.000 1.175 80 A CA 2.093 54.122 52.037 -0.014 0.000 0.628 80 A CB -0.418 18.574 19.000 -0.013 0.000 0.814 80 A HN 0.466 nan 8.150 nan 0.000 0.444 81 R N 0.482 120.986 120.500 0.007 0.000 2.081 81 R HA -0.018 4.322 4.340 0.001 0.000 0.235 81 R C 1.707 178.066 176.300 0.097 0.000 1.131 81 R CA 1.836 57.990 56.100 0.090 0.000 0.960 81 R CB -0.853 29.575 30.300 0.213 0.000 0.856 81 R HN 0.554 nan 8.270 nan 0.000 0.436 82 I N 0.760 121.332 120.570 0.002 0.000 2.226 82 I HA -0.288 3.882 4.170 0.001 0.000 0.245 82 I C 1.954 178.104 176.117 0.055 0.000 1.100 82 I CA 1.304 62.619 61.300 0.025 0.000 1.374 82 I CB -0.315 37.633 38.000 -0.087 0.000 1.057 82 I HN 0.100 nan 8.210 nan 0.000 0.413 83 K N 0.337 120.759 120.400 0.036 0.000 2.097 83 K HA -0.104 4.216 4.320 0.001 0.000 0.206 83 K C 2.106 178.739 176.600 0.056 0.000 1.049 83 K CA 1.468 57.781 56.287 0.044 0.000 0.933 83 K CB -0.738 31.784 32.500 0.036 0.000 0.717 83 K HN 0.327 nan 8.250 nan 0.000 0.442 84 T N 2.077 116.668 114.554 0.062 0.000 2.708 84 T HA -0.052 4.299 4.350 0.001 0.000 0.266 84 T C 2.083 176.835 174.700 0.085 0.000 1.037 84 T CA 1.067 63.207 62.100 0.067 0.000 1.146 84 T CB -0.173 68.736 68.868 0.068 0.000 0.865 84 T HN 0.127 nan 8.240 nan 0.000 0.435 85 I N 1.002 121.640 120.570 0.115 0.000 2.226 85 I HA -0.157 4.014 4.170 0.001 0.000 0.245 85 I C 2.705 178.904 176.117 0.135 0.000 1.100 85 I CA 1.325 62.715 61.300 0.150 0.000 1.374 85 I CB -0.386 37.746 38.000 0.220 0.000 1.057 85 I HN 0.344 nan 8.210 nan 0.000 0.413 86 E N 1.454 121.717 120.200 0.106 0.000 2.265 86 E HA -0.232 4.119 4.350 0.001 0.000 0.196 86 E C 2.196 178.842 176.600 0.076 0.000 0.996 86 E CA 0.859 57.312 56.400 0.088 0.000 0.832 86 E CB 0.077 29.815 29.700 0.064 0.000 0.756 86 E HN 0.423 nan 8.360 nan 0.000 0.491 87 R N -0.456 120.087 120.500 0.070 0.000 2.193 87 R HA -0.064 4.277 4.340 0.001 0.000 0.229 87 R C 2.083 178.420 176.300 0.061 0.000 1.110 87 R CA 1.648 57.782 56.100 0.057 0.000 0.988 87 R CB -0.021 30.309 30.300 0.049 0.000 0.871 87 R HN 0.147 nan 8.270 nan 0.000 0.458 88 T N -0.669 113.932 114.554 0.078 0.000 2.866 88 T HA -0.080 4.270 4.350 0.001 0.000 0.250 88 T C 1.985 176.740 174.700 0.092 0.000 1.033 88 T CA 1.546 63.694 62.100 0.080 0.000 1.145 88 T CB -0.116 68.807 68.868 0.091 0.000 0.866 88 T HN 0.432 nan 8.240 nan 0.000 0.434 89 T N 0.440 115.064 114.554 0.117 0.000 2.951 89 T HA -0.033 4.317 4.350 0.001 0.000 0.268 89 T C 1.084 175.850 174.700 0.110 0.000 1.073 89 T CA 1.105 63.276 62.100 0.118 0.000 1.134 89 T CB -0.740 68.197 68.868 0.115 0.000 0.884 89 T HN 0.585 nan 8.240 nan 0.000 0.479 90 N N 1.099 119.854 118.700 0.092 0.000 2.721 90 N HA -0.262 4.479 4.740 0.001 0.000 0.249 90 N C -0.823 174.742 175.510 0.090 0.000 1.072 90 N CA 0.469 53.561 53.050 0.071 0.000 0.710 90 N CB -0.947 37.575 38.487 0.057 0.000 0.993 90 N HN 0.741 nan 8.380 nan 0.000 0.547 91 H N 0.152 119.218 119.070 -0.005 0.000 3.224 91 H HA 0.086 4.643 4.556 0.001 0.000 0.331 91 H C 0.231 175.533 175.328 -0.042 0.000 1.002 91 H CA -0.043 55.987 56.048 -0.029 0.000 1.473 91 H CB 1.085 30.815 29.762 -0.055 0.000 1.830 91 H HN 0.314 nan 8.280 nan 0.000 0.485 92 D N 3.461 123.849 120.400 -0.019 0.000 2.117 92 D HA -0.138 4.502 4.640 0.001 0.000 0.198 92 D C 1.684 178.029 176.300 0.075 0.000 0.982 92 D CA 0.862 54.878 54.000 0.026 0.000 0.828 92 D CB -0.219 40.570 40.800 -0.018 0.000 0.967 92 D HN 0.270 nan 8.370 nan 0.000 0.464 93 V N 0.310 120.306 119.914 0.138 0.000 2.427 93 V HA -0.199 3.922 4.120 0.001 0.000 0.248 93 V C 2.501 178.559 176.094 -0.060 0.000 1.051 93 V CA 1.774 64.123 62.300 0.082 0.000 1.048 93 V CB -0.666 31.239 31.823 0.136 0.000 0.666 93 V HN 0.155 nan 8.190 nan 0.000 0.456 94 K N 1.362 121.730 120.400 -0.054 0.000 2.097 94 K HA -0.062 4.259 4.320 0.001 0.000 0.206 94 K C 2.005 178.331 176.600 -0.457 0.000 1.049 94 K CA 1.700 57.704 56.287 -0.472 0.000 0.933 94 K CB -0.650 31.479 32.500 -0.617 0.000 0.717 94 K HN 0.378 nan 8.250 nan 0.000 0.442 95 A N 0.034 122.768 122.820 -0.144 0.000 1.933 95 A HA -0.075 4.245 4.320 0.001 0.000 0.218 95 A C 2.274 179.907 177.584 0.081 0.000 1.175 95 A CA 1.672 53.711 52.037 0.003 0.000 0.628 95 A CB -0.652 18.393 19.000 0.075 0.000 0.814 95 A HN 0.121 nan 8.150 nan 0.000 0.444 96 V N -0.031 119.907 119.914 0.041 0.000 2.343 96 V HA -0.262 3.859 4.120 0.001 0.000 0.247 96 V C 2.490 178.690 176.094 0.177 0.000 1.051 96 V CA 2.250 64.625 62.300 0.125 0.000 1.036 96 V CB -0.649 31.206 31.823 0.053 0.000 0.654 96 V HN 0.758 nan 8.190 nan 0.000 0.451 97 E N -0.586 119.608 120.200 -0.011 0.000 2.058 97 E HA -0.239 4.111 4.350 0.001 0.000 0.194 97 E C 2.209 178.910 176.600 0.169 0.000 0.997 97 E CA 1.840 58.233 56.400 -0.011 0.000 0.801 97 E CB -0.282 29.249 29.700 -0.282 0.000 0.746 97 E HN 0.761 nan 8.360 nan 0.000 0.450 98 Y N -0.805 119.551 120.300 0.093 0.000 2.224 98 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 98 Y C 2.289 178.276 175.900 0.144 0.000 1.146 98 Y CA 0.435 58.594 58.100 0.099 0.000 1.182 98 Y CB -0.223 38.287 38.460 0.083 0.000 0.983 98 Y HN 0.205 nan 8.280 nan 0.000 0.524 99 F N 0.921 121.008 119.950 0.227 0.000 2.095 99 F HA -0.262 4.265 4.527 0.001 0.000 0.298 99 F C 1.864 177.767 175.800 0.173 0.000 1.104 99 F CA 1.506 59.612 58.000 0.177 0.000 1.232 99 F CB -0.642 38.458 39.000 0.166 0.000 0.987 99 F HN -0.106 nan 8.300 nan 0.000 0.475 100 L N 0.181 121.460 121.223 0.094 0.000 2.056 100 L HA -0.213 4.128 4.340 0.001 0.000 0.207 100 L C 2.505 179.384 176.870 0.014 0.000 1.078 100 L CA 1.555 56.395 54.840 -0.001 0.000 0.749 100 L CB -0.721 41.450 42.059 0.186 0.000 0.901 100 L HN 0.092 nan 8.230 nan 0.000 0.433 101 K N 0.045 120.506 120.400 0.103 0.000 2.103 101 K HA -0.209 4.111 4.320 0.001 0.000 0.207 101 K C 1.986 178.627 176.600 0.069 0.000 1.048 101 K CA 1.484 57.840 56.287 0.114 0.000 0.930 101 K CB -0.103 32.490 32.500 0.155 0.000 0.716 101 K HN 0.371 nan 8.250 nan 0.000 0.444 102 E N 0.535 120.741 120.200 0.011 0.000 2.072 102 E HA -0.134 4.216 4.350 0.001 0.000 0.191 102 E C 1.943 178.501 176.600 -0.070 0.000 0.985 102 E CA 0.827 57.211 56.400 -0.027 0.000 0.801 102 E CB 0.182 29.860 29.700 -0.037 0.000 0.750 102 E HN 0.096 nan 8.360 nan 0.000 0.452 103 K N 0.473 120.765 120.400 -0.179 0.000 2.148 103 K HA -0.088 4.233 4.320 0.001 0.000 0.204 103 K C 2.140 178.804 176.600 0.106 0.000 1.050 103 K CA 1.103 57.322 56.287 -0.114 0.000 0.942 103 K CB -0.039 32.275 32.500 -0.310 0.000 0.724 103 K HN 0.209 nan 8.250 nan 0.000 0.446 104 V N -2.654 117.308 119.914 0.080 0.000 3.608 104 V HA 0.240 4.361 4.120 0.001 0.000 0.269 104 V C 2.029 178.126 176.094 0.005 0.000 1.245 104 V CA 0.919 63.252 62.300 0.054 0.000 1.138 104 V CB -0.232 31.631 31.823 0.066 0.000 0.841 104 V HN 0.040 nan 8.190 nan 0.000 0.451 105 A N 2.305 125.153 122.820 0.047 0.000 1.986 105 A HA -0.256 4.065 4.320 0.001 0.000 0.220 105 A C 2.184 179.640 177.584 -0.214 0.000 1.171 105 A CA 2.188 54.215 52.037 -0.016 0.000 0.640 105 A CB -0.514 18.457 19.000 -0.049 0.000 0.811 105 A HN 0.891 nan 8.150 nan 0.000 0.451 106 E N -1.053 119.047 120.200 -0.167 0.000 2.285 106 E HA 0.022 4.373 4.350 0.001 0.000 0.194 106 E C -0.364 176.096 176.600 -0.232 0.000 0.997 106 E CA 0.217 56.504 56.400 -0.189 0.000 0.845 106 E CB -0.211 29.411 29.700 -0.130 0.000 0.782 106 E HN 0.457 nan 8.360 nan 0.000 0.491 107 I N 3.723 124.110 120.570 -0.306 0.000 2.291 107 I HA 0.099 4.269 4.170 0.001 0.000 0.290 107 I C -1.588 174.446 176.117 -0.139 0.000 1.050 107 I CA -3.015 58.102 61.300 -0.305 0.000 1.245 107 I CB 1.407 39.095 38.000 -0.519 0.000 1.405 107 I HN -0.102 nan 8.210 nan 0.000 0.478 108 P HA -0.261 nan 4.420 nan 0.000 0.216 108 P C 1.347 178.664 177.300 0.028 0.000 1.154 108 P CA 1.442 64.547 63.100 0.008 0.000 0.865 108 P CB 0.486 32.182 31.700 -0.008 0.000 0.789 109 E N -0.231 119.955 120.200 -0.024 0.000 2.058 109 E HA -0.159 4.192 4.350 0.001 0.000 0.194 109 E C 2.226 178.819 176.600 -0.012 0.000 0.997 109 E CA 1.131 57.528 56.400 -0.005 0.000 0.801 109 E CB -0.390 29.284 29.700 -0.042 0.000 0.746 109 E HN 0.195 nan 8.360 nan 0.000 0.450 110 L N -0.265 120.887 121.223 -0.119 0.000 2.095 110 L HA -0.128 4.213 4.340 0.001 0.000 0.204 110 L C 2.825 179.713 176.870 0.031 0.000 1.080 110 L CA 1.079 55.843 54.840 -0.127 0.000 0.759 110 L CB -0.808 41.121 42.059 -0.218 0.000 0.914 110 L HN 0.331 nan 8.230 nan 0.000 0.439 111 H N 0.879 119.921 119.070 -0.047 0.000 2.387 111 H HA -0.193 4.364 4.556 0.001 0.000 0.299 111 H C 2.073 177.432 175.328 0.051 0.000 1.099 111 H CA 1.497 57.544 56.048 -0.001 0.000 1.315 111 H CB 0.400 30.145 29.762 -0.029 0.000 1.380 111 H HN 0.341 nan 8.280 nan 0.000 0.513 112 A N 0.715 123.548 122.820 0.023 0.000 2.070 112 A HA -0.096 4.225 4.320 0.001 0.000 0.220 112 A C 2.130 179.754 177.584 0.067 0.000 1.159 112 A CA 1.687 53.733 52.037 0.016 0.000 0.656 112 A CB -0.396 18.644 19.000 0.067 0.000 0.800 112 A HN 0.384 nan 8.150 nan 0.000 0.453 113 V N -2.504 117.485 119.914 0.127 0.000 3.070 113 V HA 0.173 4.293 4.120 0.001 0.000 0.345 113 V C 1.471 177.749 176.094 0.306 0.000 1.403 113 V CA 0.694 63.157 62.300 0.271 0.000 1.155 113 V CB -0.731 31.235 31.823 0.239 0.000 1.140 113 V HN 0.524 nan 8.190 nan 0.000 0.505 114 S N 0.391 116.175 115.700 0.139 0.000 2.419 114 S HA -0.180 4.291 4.470 0.001 0.000 0.235 114 S C 1.572 176.269 174.600 0.162 0.000 1.019 114 S CA 1.494 59.772 58.200 0.130 0.000 0.982 114 S CB -0.434 62.781 63.200 0.024 0.000 0.789 114 S HN 0.607 nan 8.310 nan 0.000 0.490 115 E N 0.630 120.904 120.200 0.124 0.000 2.409 115 E HA 0.062 4.413 4.350 0.001 0.000 0.198 115 E C 0.861 177.452 176.600 -0.016 0.000 1.024 115 E CA 0.498 56.911 56.400 0.023 0.000 0.861 115 E CB -0.411 29.235 29.700 -0.090 0.000 0.788 115 E HN 0.749 nan 8.360 nan 0.000 0.521 116 F N 0.172 120.240 119.950 0.197 0.000 2.765 116 F HA 0.184 4.712 4.527 0.001 0.000 0.302 116 F C 1.120 177.124 175.800 0.340 0.000 1.111 116 F CA -0.200 57.957 58.000 0.262 0.000 1.359 116 F CB 0.087 39.134 39.000 0.079 0.000 1.097 116 F HN -0.159 nan 8.300 nan 0.000 0.577 117 I N 0.480 121.295 120.570 0.408 0.000 2.683 117 I HA -0.111 4.060 4.170 0.001 0.000 0.286 117 I C 1.060 177.437 176.117 0.433 0.000 1.175 117 I CA 0.563 62.103 61.300 0.399 0.000 1.429 117 I CB 0.045 38.223 38.000 0.297 0.000 1.371 117 I HN 0.322 nan 8.210 nan 0.000 0.569 118 H N 4.041 123.307 119.070 0.327 0.000 3.080 118 H HA -0.260 4.296 4.556 0.001 0.000 0.254 118 H C -0.079 175.335 175.328 0.145 0.000 1.179 118 H CA 0.146 56.278 56.048 0.139 0.000 1.144 118 H CB -1.587 28.187 29.762 0.020 0.000 1.261 118 H HN 0.470 nan 8.280 nan 0.000 0.333 119 F N 0.908 121.031 119.950 0.288 0.000 2.593 119 F HA 0.233 4.761 4.527 0.002 0.000 0.393 119 F C 1.507 177.288 175.800 -0.032 0.000 1.037 119 F CA 1.594 59.699 58.000 0.175 0.000 1.195 119 F CB -0.266 38.921 39.000 0.312 0.000 1.034 119 F HN 0.463 nan 8.300 nan 0.000 0.552 120 A N 2.559 124.790 122.820 -0.981 0.000 3.420 120 A HA -0.311 4.010 4.320 0.001 0.000 0.269 120 A C 0.794 177.894 177.584 -0.807 0.000 1.122 120 A CA 1.030 52.428 52.037 -1.065 0.000 1.023 120 A CB -2.713 15.349 19.000 -1.563 0.000 1.099 120 A HN 0.717 nan 8.150 nan 0.000 0.860 121 C N -0.144 118.735 119.300 -0.702 0.000 2.534 121 C HA 0.652 5.113 4.460 0.001 0.000 0.385 121 C C 1.133 175.805 174.990 -0.529 0.000 1.264 121 C CA 0.554 59.116 59.018 -0.761 0.000 2.342 121 C CB 0.850 27.835 27.740 -1.257 0.000 2.564 121 C HN 0.722 nan 8.230 nan 0.000 0.603 122 T N 0.344 114.711 114.554 -0.313 0.000 2.945 122 T HA 0.225 4.576 4.350 0.001 0.000 0.286 122 T C 1.140 175.830 174.700 -0.017 0.000 1.025 122 T CA -0.375 61.666 62.100 -0.098 0.000 1.039 122 T CB 1.179 70.003 68.868 -0.073 0.000 1.068 122 T HN 0.742 nan 8.240 nan 0.000 0.497 123 S N 2.200 117.973 115.700 0.121 0.000 2.374 123 S HA -0.123 4.348 4.470 0.001 0.000 0.227 123 S C 1.836 176.474 174.600 0.064 0.000 1.037 123 S CA 1.175 59.471 58.200 0.160 0.000 1.024 123 S CB -0.230 63.089 63.200 0.198 0.000 0.861 123 S HN 0.717 nan 8.310 nan 0.000 0.456 124 E N 1.132 121.350 120.200 0.030 0.000 2.265 124 E HA -0.112 4.239 4.350 0.001 0.000 0.196 124 E C 1.428 178.016 176.600 -0.020 0.000 0.996 124 E CA 0.599 57.008 56.400 0.014 0.000 0.832 124 E CB -0.396 29.317 29.700 0.022 0.000 0.756 124 E HN 0.478 nan 8.360 nan 0.000 0.491 125 D N 0.395 120.757 120.400 -0.063 0.000 2.144 125 D HA -0.127 4.513 4.640 0.001 0.000 0.199 125 D C 1.859 178.122 176.300 -0.062 0.000 0.984 125 D CA 0.651 54.593 54.000 -0.097 0.000 0.834 125 D CB 0.095 40.749 40.800 -0.243 0.000 0.955 125 D HN 0.186 nan 8.370 nan 0.000 0.465 126 I N 1.069 121.608 120.570 -0.053 0.000 2.339 126 I HA -0.120 4.051 4.170 0.001 0.000 0.245 126 I C 1.896 177.978 176.117 -0.059 0.000 1.096 126 I CA 0.652 61.946 61.300 -0.010 0.000 1.408 126 I CB -1.153 36.877 38.000 0.051 0.000 1.092 126 I HN -0.051 nan 8.210 nan 0.000 0.423 127 N N 2.159 120.802 118.700 -0.095 0.000 2.069 127 N HA -0.204 4.536 4.740 0.001 0.000 0.191 127 N C 1.600 176.799 175.510 -0.518 0.000 1.031 127 N CA 1.727 54.603 53.050 -0.288 0.000 0.852 127 N CB -0.799 37.606 38.487 -0.137 0.000 1.018 127 N HN 0.548 nan 8.380 nan 0.000 0.423 128 N N 1.629 120.229 118.700 -0.168 0.000 2.166 128 N HA -0.147 4.594 4.740 0.001 0.000 0.186 128 N C 1.720 177.224 175.510 -0.011 0.000 1.019 128 N CA 0.875 53.924 53.050 -0.002 0.000 0.856 128 N CB -0.611 37.937 38.487 0.102 0.000 0.993 128 N HN 0.283 nan 8.380 nan 0.000 0.426 129 L N 0.500 121.704 121.223 -0.032 0.000 2.217 129 L HA -0.009 4.331 4.340 0.001 0.000 0.211 129 L C 2.515 179.332 176.870 -0.088 0.000 1.107 129 L CA 0.639 55.468 54.840 -0.018 0.000 0.783 129 L CB -0.283 41.804 42.059 0.047 0.000 0.919 129 L HN 0.162 nan 8.230 nan 0.000 0.442 130 S N -1.298 114.316 115.700 -0.143 0.000 2.355 130 S HA -0.141 4.329 4.470 0.001 0.000 0.222 130 S C 1.891 176.379 174.600 -0.187 0.000 1.031 130 S CA 0.800 58.908 58.200 -0.153 0.000 0.993 130 S CB -0.317 62.817 63.200 -0.110 0.000 0.859 130 S HN 0.456 nan 8.310 nan 0.000 0.453 131 H N 1.811 120.868 119.070 -0.022 0.000 2.352 131 H HA 0.074 4.631 4.556 0.001 0.000 0.299 131 H C 2.458 177.784 175.328 -0.004 0.000 1.097 131 H CA 1.204 57.259 56.048 0.011 0.000 1.311 131 H CB -0.979 28.830 29.762 0.080 0.000 1.377 131 H HN 0.431 nan 8.280 nan 0.000 0.504 132 A N 1.194 124.086 122.820 0.121 0.000 1.877 132 A HA -0.110 4.210 4.320 0.001 0.000 0.216 132 A C 2.723 180.228 177.584 -0.132 0.000 1.186 132 A CA 1.283 53.349 52.037 0.048 0.000 0.620 132 A CB -0.911 18.068 19.000 -0.036 0.000 0.822 132 A HN 0.295 nan 8.150 nan 0.000 0.443 133 L N -1.471 119.569 121.223 -0.307 0.000 2.093 133 L HA -0.198 4.142 4.340 0.001 0.000 0.208 133 L C 2.843 179.251 176.870 -0.769 0.000 1.085 133 L CA 1.501 56.009 54.840 -0.552 0.000 0.755 133 L CB -0.488 41.102 42.059 -0.782 0.000 0.904 133 L HN 0.400 nan 8.230 nan 0.000 0.435 134 M N -0.625 118.484 119.600 -0.819 0.000 2.086 134 M HA -0.222 4.259 4.480 0.001 0.000 0.261 134 M C 2.245 178.340 176.300 -0.341 0.000 1.067 134 M CA 1.848 56.740 55.300 -0.681 0.000 1.116 134 M CB -0.338 32.002 32.600 -0.433 0.000 1.348 134 M HN 0.174 nan 8.290 nan 0.000 0.407 135 L N -0.382 120.818 121.223 -0.040 0.000 2.093 135 L HA -0.191 4.149 4.340 0.001 0.000 0.208 135 L C 2.560 179.457 176.870 0.044 0.000 1.085 135 L CA 1.190 56.124 54.840 0.158 0.000 0.755 135 L CB -0.615 41.581 42.059 0.228 0.000 0.904 135 L HN 0.303 nan 8.230 nan 0.000 0.435 136 K N -0.235 120.135 120.400 -0.050 0.000 2.057 136 K HA -0.157 4.164 4.320 0.001 0.000 0.207 136 K C 2.010 178.565 176.600 -0.075 0.000 1.049 136 K CA 1.810 58.055 56.287 -0.070 0.000 0.931 136 K CB -0.022 32.416 32.500 -0.104 0.000 0.714 136 K HN 0.182 nan 8.250 nan 0.000 0.440 137 T N 0.852 115.340 114.554 -0.110 0.000 2.708 137 T HA -0.143 4.208 4.350 0.001 0.000 0.266 137 T C 1.892 176.573 174.700 -0.032 0.000 1.037 137 T CA 1.414 63.476 62.100 -0.063 0.000 1.146 137 T CB -0.366 68.476 68.868 -0.043 0.000 0.865 137 T HN 0.421 nan 8.240 nan 0.000 0.435 138 A N 1.681 124.487 122.820 -0.024 0.000 1.883 138 A HA -0.148 4.172 4.320 0.001 0.000 0.217 138 A C 2.299 179.903 177.584 0.033 0.000 1.186 138 A CA 1.987 54.075 52.037 0.085 0.000 0.624 138 A CB -0.640 18.560 19.000 0.333 0.000 0.822 138 A HN 0.447 nan 8.150 nan 0.000 0.444 139 R N -0.400 120.091 120.500 -0.014 0.000 2.070 139 R HA -0.171 4.170 4.340 0.001 0.000 0.232 139 R C 1.449 177.652 176.300 -0.160 0.000 1.138 139 R CA 2.031 58.054 56.100 -0.129 0.000 0.936 139 R CB -0.379 29.840 30.300 -0.135 0.000 0.839 139 R HN 0.455 nan 8.270 nan 0.000 0.429 140 D N -0.064 120.272 120.400 -0.106 0.000 2.183 140 D HA -0.107 4.534 4.640 0.001 0.000 0.203 140 D C 1.423 177.685 176.300 -0.063 0.000 0.969 140 D CA 1.228 55.174 54.000 -0.091 0.000 0.842 140 D CB 0.030 40.791 40.800 -0.064 0.000 0.957 140 D HN 0.484 nan 8.370 nan 0.000 0.484 141 E N -0.436 119.740 120.200 -0.039 0.000 2.364 141 E HA 0.053 4.403 4.350 0.001 0.000 0.196 141 E C 1.581 178.171 176.600 -0.016 0.000 0.990 141 E CA 0.092 56.480 56.400 -0.021 0.000 0.886 141 E CB 1.104 30.806 29.700 0.002 0.000 0.866 141 E HN 0.055 nan 8.360 nan 0.000 0.493 142 V N 0.201 120.118 119.914 0.006 0.000 3.001 142 V HA 0.003 4.123 4.120 0.001 0.000 0.228 142 V C 1.967 178.130 176.094 0.114 0.000 1.204 142 V CA 0.133 62.481 62.300 0.079 0.000 1.247 142 V CB -0.164 31.761 31.823 0.169 0.000 1.093 142 V HN 0.096 nan 8.190 nan 0.000 0.504 143 I N 0.564 121.139 120.570 0.009 0.000 2.099 143 I HA -0.258 3.913 4.170 0.001 0.000 0.239 143 I C 2.417 178.267 176.117 -0.445 0.000 1.066 143 I CA 1.898 63.094 61.300 -0.173 0.000 1.324 143 I CB -0.375 37.387 38.000 -0.396 0.000 1.037 143 I HN 0.233 nan 8.210 nan 0.000 0.401 144 L N 0.710 121.646 121.223 -0.478 0.000 2.127 144 L HA -0.130 4.210 4.340 0.001 0.000 0.211 144 L C -0.238 176.619 176.870 -0.023 0.000 1.089 144 L CA 1.252 55.846 54.840 -0.410 0.000 0.757 144 L CB -1.933 39.883 42.059 -0.405 0.000 0.899 144 L HN 0.265 nan 8.230 nan 0.000 0.434 145 P HA -0.190 nan 4.420 nan 0.000 0.219 145 P C 1.300 178.598 177.300 -0.003 0.000 1.150 145 P CA 1.488 64.569 63.100 -0.031 0.000 0.814 145 P CB 0.007 31.624 31.700 -0.139 0.000 0.787 146 Y N -1.792 118.561 120.300 0.088 0.000 2.263 146 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 146 Y C 2.501 178.492 175.900 0.152 0.000 1.130 146 Y CA 0.621 58.804 58.100 0.139 0.000 1.179 146 Y CB -0.680 37.925 38.460 0.240 0.000 0.998 146 Y HN -0.096 nan 8.280 nan 0.000 0.532 147 W N 0.101 121.362 121.300 -0.065 0.000 2.388 147 W HA -0.131 4.530 4.660 0.001 0.000 0.294 147 W C 2.562 179.147 176.519 0.110 0.000 1.212 147 W CA 1.080 58.356 57.345 -0.115 0.000 1.271 147 W CB -0.840 28.435 29.460 -0.308 0.000 1.126 147 W HN -0.058 nan 8.180 nan 0.000 0.535 148 R N 0.793 121.511 120.500 0.362 0.000 2.092 148 R HA -0.134 4.207 4.340 0.001 0.000 0.231 148 R C 1.951 178.311 176.300 0.099 0.000 1.119 148 R CA 1.788 57.984 56.100 0.160 0.000 0.970 148 R CB -0.848 29.520 30.300 0.113 0.000 0.864 148 R HN 0.262 nan 8.270 nan 0.000 0.440 149 Q N -0.302 119.572 119.800 0.123 0.000 2.084 149 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 149 Q C 2.131 178.190 176.000 0.099 0.000 0.978 149 Q CA 1.695 57.559 55.803 0.100 0.000 0.844 149 Q CB -0.120 28.696 28.738 0.129 0.000 0.898 149 Q HN 0.332 nan 8.270 nan 0.000 0.426 150 L N 0.158 121.457 121.223 0.127 0.000 2.027 150 L HA -0.200 4.140 4.340 0.001 0.000 0.206 150 L C 2.318 179.186 176.870 -0.004 0.000 1.074 150 L CA 0.985 55.864 54.840 0.065 0.000 0.745 150 L CB -0.353 41.755 42.059 0.082 0.000 0.898 150 L HN 0.254 nan 8.230 nan 0.000 0.433 151 I N -0.185 120.405 120.570 0.032 0.000 2.179 151 I HA -0.317 3.854 4.170 0.001 0.000 0.242 151 I C 2.102 178.202 176.117 -0.030 0.000 1.088 151 I CA 1.332 62.621 61.300 -0.017 0.000 1.357 151 I CB -0.393 37.603 38.000 -0.006 0.000 1.051 151 I HN 0.294 nan 8.210 nan 0.000 0.409 152 D N 0.776 121.169 120.400 -0.012 0.000 2.178 152 D HA -0.111 4.530 4.640 0.001 0.000 0.202 152 D C 2.156 178.451 176.300 -0.009 0.000 0.974 152 D CA 1.458 55.449 54.000 -0.014 0.000 0.841 152 D CB -0.422 40.374 40.800 -0.006 0.000 0.953 152 D HN 0.412 nan 8.370 nan 0.000 0.478 153 G N 1.198 110.000 108.800 0.002 0.000 2.421 153 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 153 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 153 G C 1.604 176.501 174.900 -0.006 0.000 1.171 153 G CA 0.130 45.238 45.100 0.013 0.000 0.775 153 G HN 0.179 nan 8.290 nan 0.000 0.543 154 L N 0.453 121.643 121.223 -0.055 0.000 2.083 154 L HA -0.015 4.325 4.340 0.001 0.000 0.209 154 L C 2.805 179.658 176.870 -0.029 0.000 1.083 154 L CA 1.592 56.385 54.840 -0.078 0.000 0.752 154 L CB -0.862 41.081 42.059 -0.194 0.000 0.899 154 L HN 0.306 nan 8.230 nan 0.000 0.433 155 K N -0.366 120.016 120.400 -0.030 0.000 2.097 155 K HA -0.163 4.157 4.320 0.001 0.000 0.206 155 K C 1.654 178.235 176.600 -0.031 0.000 1.049 155 K CA 1.225 57.500 56.287 -0.020 0.000 0.933 155 K CB -0.025 32.464 32.500 -0.018 0.000 0.717 155 K HN 0.302 nan 8.250 nan 0.000 0.442 156 D N 1.082 121.460 120.400 -0.037 0.000 2.117 156 D HA -0.131 4.509 4.640 0.001 0.000 0.197 156 D C 1.945 178.173 176.300 -0.121 0.000 0.987 156 D CA 1.001 54.964 54.000 -0.062 0.000 0.829 156 D CB -0.125 40.648 40.800 -0.044 0.000 0.961 156 D HN 0.145 nan 8.370 nan 0.000 0.460 157 L N 0.711 121.878 121.223 -0.092 0.000 2.093 157 L HA -0.109 4.232 4.340 0.001 0.000 0.208 157 L C 2.591 179.392 176.870 -0.115 0.000 1.085 157 L CA 0.939 55.680 54.840 -0.166 0.000 0.755 157 L CB -0.445 41.683 42.059 0.115 0.000 0.904 157 L HN -0.034 nan 8.230 nan 0.000 0.435 158 A N -0.002 122.817 122.820 -0.003 0.000 1.865 158 A HA -0.167 4.153 4.320 0.001 0.000 0.217 158 A C 2.339 179.918 177.584 -0.009 0.000 1.191 158 A CA 2.014 54.072 52.037 0.034 0.000 0.623 158 A CB -0.891 18.124 19.000 0.025 0.000 0.826 158 A HN 0.180 nan 8.150 nan 0.000 0.444 159 V N 0.069 119.952 119.914 -0.051 0.000 2.295 159 V HA -0.324 3.796 4.120 0.001 0.000 0.246 159 V C 2.762 178.805 176.094 -0.085 0.000 1.049 159 V CA 2.356 64.623 62.300 -0.055 0.000 1.024 159 V CB -0.920 30.868 31.823 -0.058 0.000 0.648 159 V HN 0.803 nan 8.190 nan 0.000 0.447 160 Q N -0.496 119.187 119.800 -0.194 0.000 2.135 160 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 160 Q C 1.557 177.458 176.000 -0.166 0.000 0.981 160 Q CA 2.040 57.675 55.803 -0.280 0.000 0.856 160 Q CB -0.123 28.284 28.738 -0.553 0.000 0.902 160 Q HN 0.825 nan 8.270 nan 0.000 0.425 161 Y N -0.182 120.137 120.300 0.032 0.000 2.607 161 Y HA 0.211 4.762 4.550 0.001 0.000 0.266 161 Y C 1.693 177.584 175.900 -0.015 0.000 1.178 161 Y CA -0.539 57.566 58.100 0.008 0.000 1.226 161 Y CB 0.284 38.764 38.460 0.033 0.000 1.144 161 Y HN 0.154 nan 8.280 nan 0.000 0.528 162 R N 0.665 121.223 120.500 0.096 0.000 2.133 162 R HA -0.218 4.123 4.340 0.001 0.000 0.247 162 R C 0.410 176.725 176.300 0.024 0.000 1.151 162 R CA 2.242 58.369 56.100 0.045 0.000 0.971 162 R CB -0.632 29.677 30.300 0.015 0.000 0.866 162 R HN 0.322 nan 8.270 nan 0.000 0.447 163 D N 0.359 120.774 120.400 0.024 0.000 2.402 163 D HA 0.130 4.771 4.640 0.001 0.000 0.216 163 D C 0.305 176.591 176.300 -0.024 0.000 1.128 163 D CA -0.349 53.649 54.000 -0.004 0.000 0.833 163 D CB -0.063 40.735 40.800 -0.003 0.000 0.971 163 D HN 0.291 nan 8.370 nan 0.000 0.503 164 I N 3.031 123.588 120.570 -0.022 0.000 2.308 164 I HA 0.173 4.343 4.170 0.001 0.000 0.293 164 I C -2.030 174.006 176.117 -0.133 0.000 1.078 164 I CA -1.899 59.350 61.300 -0.085 0.000 1.292 164 I CB 0.838 38.766 38.000 -0.120 0.000 1.423 164 I HN -0.220 nan 8.210 nan 0.000 0.493 165 P HA 0.116 nan 4.420 nan 0.000 0.269 165 P C -0.984 176.181 177.300 -0.226 0.000 1.209 165 P CA -0.275 62.730 63.100 -0.159 0.000 0.776 165 P CB 1.634 33.251 31.700 -0.138 0.000 0.876 166 L N 3.151 124.244 121.223 -0.216 0.000 2.431 166 L HA 0.478 4.819 4.340 0.001 0.000 0.266 166 L C -1.377 175.388 176.870 -0.175 0.000 0.978 166 L CA -1.161 53.518 54.840 -0.268 0.000 0.822 166 L CB 1.951 43.842 42.059 -0.279 0.000 1.310 166 L HN 0.120 nan 8.230 nan 0.000 0.409 167 L N 3.926 125.054 121.223 -0.159 0.000 2.342 167 L HA 0.461 4.802 4.340 0.001 0.000 0.285 167 L C 0.060 176.933 176.870 0.005 0.000 1.095 167 L CA 0.714 55.516 54.840 -0.063 0.000 0.843 167 L CB 0.342 42.383 42.059 -0.029 0.000 1.201 167 L HN 0.792 nan 8.230 nan 0.000 0.445 168 S N 5.322 121.024 115.700 0.004 0.000 2.584 168 S HA 0.448 4.919 4.470 0.001 0.000 0.270 168 S C -0.023 174.620 174.600 0.071 0.000 1.346 168 S CA -0.493 57.734 58.200 0.045 0.000 1.018 168 S CB 0.381 63.590 63.200 0.016 0.000 0.899 168 S HN 0.477 nan 8.310 nan 0.000 0.542 169 R N 2.113 122.669 120.500 0.092 0.000 2.451 169 R HA 0.386 4.726 4.340 0.001 0.000 0.307 169 R C -0.734 175.597 176.300 0.052 0.000 0.965 169 R CA -0.484 55.661 56.100 0.076 0.000 0.865 169 R CB 1.160 31.515 30.300 0.092 0.000 1.174 169 R HN 0.831 nan 8.270 nan 0.000 0.455 170 T N -1.656 112.920 114.554 0.037 0.000 2.792 170 T HA 0.553 4.904 4.350 0.001 0.000 0.280 170 T C 0.644 175.356 174.700 0.020 0.000 0.990 170 T CA -0.108 62.007 62.100 0.025 0.000 0.960 170 T CB 1.864 70.745 68.868 0.021 0.000 0.939 170 T HN 0.654 nan 8.240 nan 0.000 0.439 171 A N 2.003 124.831 122.820 0.013 0.000 2.847 171 A HA 0.114 4.435 4.320 0.001 0.000 0.263 171 A C 1.882 179.472 177.584 0.011 0.000 1.391 171 A CA 1.213 53.255 52.037 0.008 0.000 0.866 171 A CB -2.175 16.831 19.000 0.009 0.000 1.057 171 A HN 2.889 nan 8.150 nan 0.000 0.673 172 G N -2.996 105.813 108.800 0.015 0.000 2.184 172 G HA2 -0.254 3.707 3.960 0.001 0.000 0.264 172 G HA3 -0.254 3.707 3.960 0.001 0.000 0.264 172 G C -0.011 174.906 174.900 0.029 0.000 0.975 172 G CA 1.058 46.169 45.100 0.020 0.000 0.642 172 G HN 1.376 nan 8.290 nan 0.000 0.536 173 Q N 0.246 120.063 119.800 0.029 0.000 2.226 173 Q HA 0.457 4.798 4.340 0.001 0.000 0.256 173 Q C -2.526 173.498 176.000 0.040 0.000 0.962 173 Q CA -2.176 53.646 55.803 0.032 0.000 0.887 173 Q CB 1.188 29.941 28.738 0.025 0.000 1.282 173 Q HN 0.116 nan 8.270 nan 0.000 0.449 174 P HA 0.009 nan 4.420 nan 0.000 0.260 174 P C -1.194 176.128 177.300 0.037 0.000 1.172 174 P CA 0.702 63.828 63.100 0.043 0.000 0.760 174 P CB 0.441 32.166 31.700 0.042 0.000 0.773 175 A N 2.841 125.682 122.820 0.035 0.000 2.552 175 A HA 0.656 4.977 4.320 0.001 0.000 0.288 175 A C -0.449 177.153 177.584 0.030 0.000 1.193 175 A CA -0.508 51.549 52.037 0.034 0.000 0.713 175 A CB 0.275 19.293 19.000 0.030 0.000 1.305 175 A HN 0.336 nan 8.150 nan 0.000 0.424 176 T N 3.383 117.960 114.554 0.038 0.000 2.819 176 T HA 0.247 4.598 4.350 0.001 0.000 0.282 176 T C -2.285 172.381 174.700 -0.057 0.000 1.013 176 T CA 0.583 62.696 62.100 0.022 0.000 1.159 176 T CB -0.425 68.439 68.868 -0.007 0.000 1.007 176 T HN 0.373 nan 8.240 nan 0.000 0.514 177 P HA 0.237 nan 4.420 nan 0.000 0.269 177 P C -0.125 177.080 177.300 -0.159 0.000 1.217 177 P CA -0.167 62.861 63.100 -0.120 0.000 0.783 177 P CB 0.712 32.342 31.700 -0.117 0.000 0.898 178 S N -0.405 115.218 115.700 -0.128 0.000 2.973 178 S HA 0.769 5.239 4.470 0.001 0.000 0.317 178 S C -1.192 173.340 174.600 -0.114 0.000 1.196 178 S CA -0.307 57.824 58.200 -0.115 0.000 0.894 178 S CB 0.757 63.911 63.200 -0.077 0.000 1.292 178 S HN 0.540 nan 8.310 nan 0.000 0.614 179 T N -0.014 114.484 114.554 -0.092 0.000 2.907 179 T HA 0.547 4.897 4.350 0.001 0.000 0.292 179 T C 1.269 175.919 174.700 -0.082 0.000 1.043 179 T CA -0.837 61.208 62.100 -0.093 0.000 1.003 179 T CB 0.778 69.611 68.868 -0.058 0.000 1.084 179 T HN 0.371 nan 8.240 nan 0.000 0.483 180 I N 1.566 122.068 120.570 -0.115 0.000 2.151 180 I HA -0.101 4.070 4.170 0.001 0.000 0.243 180 I C 2.774 178.937 176.117 0.076 0.000 1.080 180 I CA 2.229 63.472 61.300 -0.094 0.000 1.339 180 I CB -1.843 36.037 38.000 -0.200 0.000 1.039 180 I HN 0.995 nan 8.210 nan 0.000 0.409 181 G N 1.014 109.887 108.800 0.122 0.000 2.446 181 G HA2 -0.351 3.609 3.960 0.001 0.000 0.217 181 G HA3 -0.351 3.609 3.960 0.001 0.000 0.217 181 G C 1.747 176.691 174.900 0.074 0.000 1.168 181 G CA 1.307 46.487 45.100 0.134 0.000 0.771 181 G HN 0.292 nan 8.290 nan 0.000 0.551 182 K N 0.804 121.222 120.400 0.030 0.000 2.057 182 K HA -0.075 4.246 4.320 0.001 0.000 0.207 182 K C 2.293 178.911 176.600 0.029 0.000 1.049 182 K CA 1.399 57.691 56.287 0.008 0.000 0.931 182 K CB -0.220 32.267 32.500 -0.023 0.000 0.714 182 K HN 0.197 nan 8.250 nan 0.000 0.440 183 E N -0.138 120.092 120.200 0.049 0.000 2.204 183 E HA -0.123 4.228 4.350 0.001 0.000 0.194 183 E C 1.839 178.527 176.600 0.146 0.000 0.989 183 E CA 0.899 57.356 56.400 0.095 0.000 0.824 183 E CB -0.154 29.611 29.700 0.108 0.000 0.756 183 E HN 0.385 nan 8.360 nan 0.000 0.477 184 M N -0.099 119.593 119.600 0.153 0.000 2.193 184 M HA 0.069 4.550 4.480 0.001 0.000 0.265 184 M C 2.314 178.660 176.300 0.076 0.000 1.071 184 M CA 0.941 56.340 55.300 0.166 0.000 1.140 184 M CB -1.109 31.610 32.600 0.199 0.000 1.369 184 M HN 0.030 nan 8.290 nan 0.000 0.423 185 A N 1.202 124.057 122.820 0.058 0.000 1.940 185 A HA -0.191 4.129 4.320 0.001 0.000 0.219 185 A C 1.974 179.583 177.584 0.041 0.000 1.176 185 A CA 1.765 53.823 52.037 0.035 0.000 0.631 185 A CB -0.814 18.193 19.000 0.010 0.000 0.814 185 A HN 0.485 nan 8.150 nan 0.000 0.446 186 N N 0.182 118.901 118.700 0.032 0.000 2.149 186 N HA -0.128 4.613 4.740 0.001 0.000 0.188 186 N C 1.686 177.233 175.510 0.062 0.000 1.019 186 N CA 1.670 54.738 53.050 0.030 0.000 0.857 186 N CB -0.541 37.961 38.487 0.025 0.000 0.997 186 N HN 0.313 nan 8.380 nan 0.000 0.426 187 V N 1.394 121.328 119.914 0.034 0.000 2.379 187 V HA -0.115 4.005 4.120 0.001 0.000 0.245 187 V C 2.442 178.485 176.094 -0.084 0.000 1.044 187 V CA 1.631 63.905 62.300 -0.043 0.000 1.036 187 V CB -0.975 30.782 31.823 -0.111 0.000 0.664 187 V HN 0.267 nan 8.190 nan 0.000 0.453 188 A N -0.899 121.889 122.820 -0.053 0.000 1.933 188 A HA -0.278 4.043 4.320 0.001 0.000 0.218 188 A C 2.164 179.770 177.584 0.036 0.000 1.175 188 A CA 2.089 54.101 52.037 -0.042 0.000 0.628 188 A CB -0.787 18.206 19.000 -0.013 0.000 0.814 188 A HN 0.638 nan 8.150 nan 0.000 0.444 189 Y N 0.417 120.714 120.300 -0.005 0.000 2.181 189 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 189 Y C 2.559 178.507 175.900 0.080 0.000 1.146 189 Y CA 2.121 60.271 58.100 0.083 0.000 1.164 189 Y CB -0.183 38.291 38.460 0.023 0.000 0.982 189 Y HN 0.258 nan 8.280 nan 0.000 0.515 190 R N -0.591 120.000 120.500 0.151 0.000 2.075 190 R HA -0.164 4.176 4.340 0.001 0.000 0.232 190 R C 2.308 178.556 176.300 -0.086 0.000 1.126 190 R CA 1.923 58.047 56.100 0.040 0.000 0.963 190 R CB -0.343 29.963 30.300 0.010 0.000 0.858 190 R HN 0.417 nan 8.270 nan 0.000 0.435 191 M N -0.048 119.463 119.600 -0.149 0.000 2.159 191 M HA -0.159 4.322 4.480 0.001 0.000 0.263 191 M C 2.126 178.440 176.300 0.023 0.000 1.063 191 M CA 1.460 56.662 55.300 -0.163 0.000 1.110 191 M CB -0.162 32.305 32.600 -0.222 0.000 1.374 191 M HN 0.023 nan 8.290 nan 0.000 0.411 192 E N 0.794 120.933 120.200 -0.102 0.000 2.110 192 E HA -0.154 4.197 4.350 0.001 0.000 0.193 192 E C 1.918 178.326 176.600 -0.319 0.000 0.988 192 E CA 1.475 57.729 56.400 -0.243 0.000 0.804 192 E CB 0.050 29.463 29.700 -0.478 0.000 0.745 192 E HN 0.326 nan 8.360 nan 0.000 0.458 193 R N -0.280 120.017 120.500 -0.339 0.000 2.073 193 R HA -0.130 4.211 4.340 0.001 0.000 0.234 193 R C 2.374 178.684 176.300 0.016 0.000 1.134 193 R CA 1.506 57.492 56.100 -0.189 0.000 0.952 193 R CB -0.237 30.021 30.300 -0.069 0.000 0.850 193 R HN 0.253 nan 8.270 nan 0.000 0.433 194 Q N -0.317 119.542 119.800 0.098 0.000 2.119 194 Q HA -0.161 4.179 4.340 0.001 0.000 0.201 194 Q C 1.829 178.076 176.000 0.412 0.000 0.972 194 Q CA 1.251 57.194 55.803 0.235 0.000 0.847 194 Q CB -0.441 28.435 28.738 0.229 0.000 0.903 194 Q HN 0.424 nan 8.270 nan 0.000 0.433 195 Y N 2.028 122.505 120.300 0.296 0.000 2.097 195 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 195 Y C 2.275 178.263 175.900 0.147 0.000 1.152 195 Y CA 1.860 60.174 58.100 0.356 0.000 1.136 195 Y CB -0.072 38.524 38.460 0.227 0.000 0.975 195 Y HN 0.002 nan 8.280 nan 0.000 0.498 196 R N -0.131 120.569 120.500 0.334 0.000 2.091 196 R HA -0.213 4.128 4.340 0.001 0.000 0.238 196 R C 2.330 178.695 176.300 0.109 0.000 1.136 196 R CA 2.009 58.225 56.100 0.192 0.000 0.959 196 R CB -0.434 29.912 30.300 0.077 0.000 0.856 196 R HN 0.516 nan 8.270 nan 0.000 0.437 197 Q N 0.268 120.139 119.800 0.118 0.000 2.046 197 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 197 Q C 2.148 178.189 176.000 0.070 0.000 0.975 197 Q CA 1.161 57.024 55.803 0.099 0.000 0.836 197 Q CB -0.199 28.613 28.738 0.124 0.000 0.896 197 Q HN 0.182 nan 8.270 nan 0.000 0.428 198 L N 1.346 122.610 121.223 0.067 0.000 2.083 198 L HA -0.180 4.161 4.340 0.001 0.000 0.209 198 L C 1.737 178.529 176.870 -0.130 0.000 1.083 198 L CA 1.868 56.676 54.840 -0.053 0.000 0.752 198 L CB -0.681 41.227 42.059 -0.252 0.000 0.899 198 L HN 0.136 nan 8.230 nan 0.000 0.433 199 N N -0.579 118.025 118.700 -0.160 0.000 2.309 199 N HA -0.182 4.559 4.740 0.001 0.000 0.182 199 N C 1.755 177.235 175.510 -0.050 0.000 1.018 199 N CA 1.271 54.239 53.050 -0.138 0.000 0.876 199 N CB -0.039 38.388 38.487 -0.100 0.000 0.972 199 N HN 0.580 nan 8.380 nan 0.000 0.434 200 Q N -0.787 119.007 119.800 -0.010 0.000 2.425 200 Q HA 0.141 4.482 4.340 0.001 0.000 0.204 200 Q C -0.253 175.754 176.000 0.011 0.000 0.933 200 Q CA -0.086 55.723 55.803 0.010 0.000 0.939 200 Q CB 0.695 29.452 28.738 0.032 0.000 1.044 200 Q HN 0.091 nan 8.270 nan 0.000 0.513 201 V N 2.717 122.637 119.914 0.010 0.000 2.673 201 V HA -0.074 4.046 4.120 0.001 0.000 0.303 201 V C 0.397 176.498 176.094 0.011 0.000 1.046 201 V CA 0.441 62.759 62.300 0.030 0.000 1.126 201 V CB 0.686 32.541 31.823 0.053 0.000 0.934 201 V HN 0.230 nan 8.190 nan 0.000 0.487 202 E N 4.705 124.913 120.200 0.012 0.000 2.338 202 E HA 0.388 4.738 4.350 0.001 0.000 0.272 202 E C -0.674 175.837 176.600 -0.149 0.000 1.029 202 E CA -0.236 56.134 56.400 -0.050 0.000 0.872 202 E CB 1.236 30.912 29.700 -0.039 0.000 1.015 202 E HN 0.502 nan 8.360 nan 0.000 0.417 203 I N 4.590 124.992 120.570 -0.281 0.000 2.359 203 I HA 0.197 4.368 4.170 0.001 0.000 0.284 203 I C -0.392 175.300 176.117 -0.709 0.000 1.018 203 I CA -0.422 60.510 61.300 -0.613 0.000 1.173 203 I CB 0.466 38.296 38.000 -0.282 0.000 1.326 203 I HN 0.298 nan 8.210 nan 0.000 0.462 204 L N 5.637 126.129 121.223 -1.218 0.000 2.357 204 L HA 0.796 5.137 4.340 0.001 0.000 0.273 204 L C 0.548 177.233 176.870 -0.308 0.000 1.080 204 L CA -0.468 54.038 54.840 -0.558 0.000 0.803 204 L CB 1.551 43.428 42.059 -0.302 0.000 1.174 204 L HN 0.616 nan 8.230 nan 0.000 0.443 205 G N 1.312 110.064 108.800 -0.079 0.000 2.696 205 G HA2 0.683 4.644 3.960 0.001 0.000 0.295 205 G HA3 0.683 4.644 3.960 0.001 0.000 0.295 205 G C -1.716 173.259 174.900 0.124 0.000 1.398 205 G CA -0.523 44.597 45.100 0.034 0.000 0.920 205 G HN 0.580 nan 8.290 nan 0.000 0.492 206 K N -0.840 119.642 120.400 0.137 0.000 2.509 206 K HA 0.865 5.186 4.320 0.001 0.000 0.266 206 K C -1.498 175.218 176.600 0.195 0.000 0.987 206 K CA -1.011 55.381 56.287 0.175 0.000 0.868 206 K CB 2.424 34.944 32.500 0.032 0.000 1.421 206 K HN 0.740 nan 8.250 nan 0.000 0.444 207 I N 2.159 122.875 120.570 0.244 0.000 2.675 207 I HA 0.387 4.557 4.170 0.001 0.000 0.284 207 I C -1.874 174.338 176.117 0.159 0.000 1.285 207 I CA -0.051 61.340 61.300 0.153 0.000 1.079 207 I CB 1.458 39.588 38.000 0.217 0.000 1.318 207 I HN 0.943 nan 8.210 nan 0.000 0.439 208 N N 4.734 123.389 118.700 -0.074 0.000 2.194 208 N HA 0.396 5.136 4.740 0.001 0.000 0.233 208 N C -0.145 175.142 175.510 -0.371 0.000 1.392 208 N CA 0.101 52.913 53.050 -0.397 0.000 0.790 208 N CB 0.434 38.481 38.487 -0.734 0.000 1.291 208 N HN 0.976 nan 8.380 nan 0.000 0.518 209 G N 0.204 108.945 108.800 -0.097 0.000 2.728 209 G HA2 0.160 4.121 3.960 0.001 0.000 0.294 209 G HA3 0.160 4.121 3.960 0.001 0.000 0.294 209 G C 0.931 175.775 174.900 -0.093 0.000 1.342 209 G CA 0.148 45.244 45.100 -0.007 0.000 0.866 209 G HN 0.981 nan 8.290 nan 0.000 0.534 210 A N -1.100 121.673 122.820 -0.079 0.000 1.929 210 A HA 0.028 4.349 4.320 0.001 0.000 0.221 210 A C 2.517 180.062 177.584 -0.066 0.000 1.211 210 A CA 4.722 56.717 52.037 -0.069 0.000 0.657 210 A CB -0.746 18.216 19.000 -0.064 0.000 0.827 210 A HN 2.467 nan 8.150 nan 0.000 0.462 211 V N -6.155 113.708 119.914 -0.084 0.000 3.276 211 V HA 0.644 4.764 4.120 0.001 0.000 0.319 211 V C 1.012 177.035 176.094 -0.118 0.000 1.476 211 V CA 0.595 62.848 62.300 -0.079 0.000 1.097 211 V CB -0.492 31.296 31.823 -0.058 0.000 0.988 211 V HN 1.873 nan 8.190 nan 0.000 0.473 212 G N 1.543 110.231 108.800 -0.187 0.000 2.159 212 G HA2 -0.235 3.725 3.960 0.001 0.000 0.227 212 G HA3 -0.235 3.725 3.960 0.001 0.000 0.227 212 G C 0.284 174.925 174.900 -0.432 0.000 0.986 212 G CA 0.354 45.280 45.100 -0.291 0.000 0.651 212 G HN 0.517 nan 8.290 nan 0.000 0.523 213 N N -0.103 118.390 118.700 -0.345 0.000 2.187 213 N HA 0.257 4.998 4.740 0.001 0.000 0.212 213 N C 0.436 175.867 175.510 -0.133 0.000 1.152 213 N CA 0.188 53.082 53.050 -0.260 0.000 0.872 213 N CB 0.154 38.590 38.487 -0.086 0.000 1.025 213 N HN 0.539 nan 8.380 nan 0.000 0.514 214 Y N 0.014 120.246 120.300 -0.114 0.000 4.079 214 Y HA -0.314 4.237 4.550 0.001 0.000 0.223 214 Y C 1.325 177.214 175.900 -0.019 0.000 1.155 214 Y CA 0.041 58.014 58.100 -0.211 0.000 1.805 214 Y CB -2.952 35.355 38.460 -0.255 0.000 1.571 214 Y HN 0.244 nan 8.280 nan 0.000 0.654 215 N N 0.385 119.137 118.700 0.088 0.000 2.037 215 N HA -0.279 4.461 4.740 0.001 0.000 0.196 215 N C 2.078 177.606 175.510 0.031 0.000 1.034 215 N CA 1.624 54.705 53.050 0.050 0.000 0.861 215 N CB -0.220 38.266 38.487 -0.002 0.000 1.039 215 N HN 0.604 nan 8.380 nan 0.000 0.427 216 A N 1.523 124.336 122.820 -0.010 0.000 1.902 216 A HA -0.159 4.161 4.320 0.001 0.000 0.217 216 A C 1.778 179.227 177.584 -0.224 0.000 1.181 216 A CA 1.460 53.399 52.037 -0.163 0.000 0.623 216 A CB -0.826 17.980 19.000 -0.324 0.000 0.818 216 A HN 0.356 nan 8.150 nan 0.000 0.443 217 H N 0.063 118.900 119.070 -0.388 0.000 2.290 217 H HA -0.048 4.509 4.556 0.001 0.000 0.298 217 H C 1.859 177.033 175.328 -0.258 0.000 1.087 217 H CA 1.774 57.384 56.048 -0.730 0.000 1.291 217 H CB -0.465 28.275 29.762 -1.704 0.000 1.369 217 H HN 0.456 nan 8.280 nan 0.000 0.492 218 I N 0.340 120.945 120.570 0.058 0.000 2.361 218 I HA -0.234 3.937 4.170 0.001 0.000 0.251 218 I C 2.546 178.771 176.117 0.181 0.000 1.133 218 I CA 0.855 62.302 61.300 0.245 0.000 1.413 218 I CB -0.328 37.794 38.000 0.204 0.000 1.073 218 I HN 0.327 nan 8.210 nan 0.000 0.424 219 A N 0.679 123.554 122.820 0.092 0.000 1.902 219 A HA -0.111 4.209 4.320 0.001 0.000 0.217 219 A C 2.480 180.096 177.584 0.054 0.000 1.181 219 A CA 1.925 53.992 52.037 0.051 0.000 0.623 219 A CB -0.597 18.402 19.000 -0.001 0.000 0.818 219 A HN 0.428 nan 8.150 nan 0.000 0.443 220 A N -2.418 120.457 122.820 0.091 0.000 1.911 220 A HA 0.300 4.621 4.320 0.001 0.000 0.212 220 A C 0.664 178.189 177.584 -0.098 0.000 1.189 220 A CA 0.586 52.647 52.037 0.039 0.000 0.639 220 A CB -0.107 19.040 19.000 0.245 0.000 0.839 220 A HN 0.472 nan 8.150 nan 0.000 0.449 221 Y N -0.150 120.355 120.300 0.342 0.000 2.658 221 Y HA 0.286 4.836 4.550 0.001 0.000 0.362 221 Y C -1.818 174.308 175.900 0.377 0.000 1.017 221 Y CA -1.932 56.390 58.100 0.369 0.000 1.134 221 Y CB 1.213 39.993 38.460 0.533 0.000 1.144 221 Y HN 0.262 nan 8.280 nan 0.000 0.655 222 P HA -0.119 nan 4.420 nan 0.000 0.230 222 P C 1.024 178.427 177.300 0.172 0.000 1.158 222 P CA 1.574 64.814 63.100 0.233 0.000 0.769 222 P CB 0.376 32.159 31.700 0.138 0.000 0.807 223 E N 0.038 120.330 120.200 0.154 0.000 2.442 223 E HA 0.156 4.506 4.350 0.001 0.000 0.195 223 E C 1.028 177.631 176.600 0.004 0.000 1.030 223 E CA 0.185 56.631 56.400 0.077 0.000 0.869 223 E CB -0.500 29.246 29.700 0.076 0.000 0.857 223 E HN 0.101 nan 8.360 nan 0.000 0.505 224 V N 2.072 121.945 119.914 -0.068 0.000 2.567 224 V HA 0.247 4.367 4.120 0.001 0.000 0.289 224 V C -0.188 175.608 176.094 -0.496 0.000 1.049 224 V CA -0.656 61.391 62.300 -0.422 0.000 0.969 224 V CB 1.770 32.978 31.823 -1.024 0.000 0.995 224 V HN 0.412 nan 8.190 nan 0.000 0.471 225 D N 3.374 123.543 120.400 -0.386 0.000 2.483 225 D HA 0.107 4.748 4.640 0.001 0.000 0.220 225 D C 0.588 176.711 176.300 -0.295 0.000 1.173 225 D CA -0.221 53.645 54.000 -0.224 0.000 0.964 225 D CB 0.239 40.985 40.800 -0.090 0.000 1.046 225 D HN 0.552 nan 8.370 nan 0.000 0.517 226 W N 1.200 122.377 121.300 -0.205 0.000 2.465 226 W HA -0.080 4.581 4.660 0.002 0.000 0.268 226 W C 2.319 178.580 176.519 -0.431 0.000 1.242 226 W CA 0.292 57.422 57.345 -0.357 0.000 1.248 226 W CB -0.199 28.927 29.460 -0.557 0.000 1.118 226 W HN 0.603 nan 8.180 nan 0.000 0.587 227 H N 0.151 119.013 119.070 -0.347 0.000 2.389 227 H HA -0.189 4.367 4.556 0.001 0.000 0.299 227 H C 2.204 177.533 175.328 0.002 0.000 1.081 227 H CA 1.680 57.663 56.048 -0.108 0.000 1.345 227 H CB 0.074 29.864 29.762 0.047 0.000 1.393 227 H HN 0.246 nan 8.280 nan 0.000 0.520 228 Q N -0.162 119.621 119.800 -0.028 0.000 2.083 228 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 228 Q C 2.138 178.054 176.000 -0.140 0.000 0.969 228 Q CA 1.174 56.884 55.803 -0.154 0.000 0.838 228 Q CB -0.160 28.526 28.738 -0.086 0.000 0.900 228 Q HN 0.391 nan 8.270 nan 0.000 0.436 229 F N 0.812 120.654 119.950 -0.181 0.000 2.126 229 F HA -0.256 4.272 4.527 0.001 0.000 0.299 229 F C 2.640 178.463 175.800 0.038 0.000 1.096 229 F CA 1.836 59.767 58.000 -0.117 0.000 1.255 229 F CB -0.583 38.306 39.000 -0.186 0.000 0.997 229 F HN 0.118 nan 8.300 nan 0.000 0.479 230 S N -0.381 115.545 115.700 0.377 0.000 2.348 230 S HA -0.297 4.174 4.470 0.001 0.000 0.221 230 S C 2.192 176.714 174.600 -0.130 0.000 1.033 230 S CA 1.699 60.142 58.200 0.405 0.000 1.010 230 S CB -0.682 62.922 63.200 0.672 0.000 0.891 230 S HN 0.643 nan 8.310 nan 0.000 0.442 231 E N 0.327 119.978 120.200 -0.915 0.000 2.085 231 E HA -0.202 4.149 4.350 0.001 0.000 0.194 231 E C 1.947 178.155 176.600 -0.654 0.000 0.994 231 E CA 1.531 56.950 56.400 -1.636 0.000 0.801 231 E CB -0.218 28.279 29.700 -2.004 0.000 0.743 231 E HN 0.711 nan 8.360 nan 0.000 0.453 232 E N -0.217 119.739 120.200 -0.406 0.000 2.077 232 E HA -0.182 4.169 4.350 0.001 0.000 0.193 232 E C 1.894 178.410 176.600 -0.140 0.000 0.989 232 E CA 1.124 57.368 56.400 -0.259 0.000 0.800 232 E CB -0.274 29.266 29.700 -0.267 0.000 0.746 232 E HN 0.329 nan 8.360 nan 0.000 0.452 233 F N 1.281 121.117 119.950 -0.190 0.000 2.075 233 F HA -0.237 4.291 4.527 0.001 0.000 0.297 233 F C 2.202 178.013 175.800 0.017 0.000 1.113 233 F CA 1.129 59.110 58.000 -0.032 0.000 1.218 233 F CB -0.074 39.054 39.000 0.214 0.000 0.984 233 F HN -0.204 nan 8.300 nan 0.000 0.472 234 V N 0.486 120.407 119.914 0.013 0.000 2.343 234 V HA -0.343 3.778 4.120 0.001 0.000 0.247 234 V C 2.564 178.577 176.094 -0.134 0.000 1.051 234 V CA 2.408 64.676 62.300 -0.053 0.000 1.036 234 V CB -1.409 30.524 31.823 0.182 0.000 0.654 234 V HN 0.653 nan 8.190 nan 0.000 0.451 235 T N -1.143 113.331 114.554 -0.132 0.000 2.915 235 T HA -0.162 4.189 4.350 0.001 0.000 0.269 235 T C 1.956 176.570 174.700 -0.144 0.000 1.071 235 T CA 1.483 63.511 62.100 -0.120 0.000 1.132 235 T CB -0.551 68.245 68.868 -0.121 0.000 0.878 235 T HN 0.620 nan 8.240 nan 0.000 0.479 236 S N 1.781 117.369 115.700 -0.187 0.000 2.447 236 S HA 0.083 4.553 4.470 0.001 0.000 0.233 236 S C 1.863 176.349 174.600 -0.191 0.000 1.006 236 S CA 0.491 58.585 58.200 -0.177 0.000 0.957 236 S CB -0.887 62.206 63.200 -0.180 0.000 0.773 236 S HN 0.564 nan 8.310 nan 0.000 0.507 237 L N 0.990 122.060 121.223 -0.256 0.000 2.599 237 L HA 0.295 4.636 4.340 0.001 0.000 0.230 237 L C 1.803 178.590 176.870 -0.137 0.000 1.141 237 L CA 0.352 55.062 54.840 -0.216 0.000 0.877 237 L CB -0.696 41.192 42.059 -0.284 0.000 1.009 237 L HN 0.609 nan 8.230 nan 0.000 0.447 238 G N 0.447 109.175 108.800 -0.120 0.000 2.136 238 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 238 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 238 G C 0.114 174.958 174.900 -0.093 0.000 0.989 238 G CA -0.207 44.838 45.100 -0.091 0.000 0.682 238 G HN 0.153 nan 8.290 nan 0.000 0.522 239 I N 0.125 120.634 120.570 -0.101 0.000 2.607 239 I HA 0.435 4.606 4.170 0.001 0.000 0.305 239 I C 0.595 176.678 176.117 -0.056 0.000 0.995 239 I CA -1.175 60.066 61.300 -0.098 0.000 1.148 239 I CB 1.611 39.549 38.000 -0.104 0.000 1.323 239 I HN 0.306 nan 8.210 nan 0.000 0.461 240 Q N 3.107 122.869 119.800 -0.064 0.000 2.261 240 Q HA 0.109 4.450 4.340 0.001 0.000 0.252 240 Q C -1.181 174.874 176.000 0.092 0.000 0.915 240 Q CA -0.515 55.290 55.803 0.003 0.000 0.915 240 Q CB 1.125 29.842 28.738 -0.035 0.000 1.204 240 Q HN 0.533 nan 8.270 nan 0.000 0.421 241 W N 4.262 125.529 121.300 -0.055 0.000 2.253 241 W HA 0.163 4.824 4.660 0.001 0.000 0.322 241 W C -0.668 175.847 176.519 -0.006 0.000 1.342 241 W CA -0.270 57.060 57.345 -0.025 0.000 1.218 241 W CB 0.365 29.816 29.460 -0.015 0.000 1.205 241 W HN 0.672 nan 8.180 nan 0.000 0.551 242 N N 7.746 126.286 118.700 -0.267 0.000 2.706 242 N HA 0.213 4.953 4.740 0.001 0.000 0.240 242 N C -1.486 173.584 175.510 -0.734 0.000 1.039 242 N CA -1.518 51.318 53.050 -0.356 0.000 0.888 242 N CB 1.533 39.937 38.487 -0.139 0.000 1.128 242 N HN 0.168 nan 8.380 nan 0.000 0.512 243 P HA -0.106 nan 4.420 nan 0.000 0.223 243 P C -0.674 176.222 177.300 -0.672 0.000 1.151 243 P CA 0.935 63.295 63.100 -1.234 0.000 0.787 243 P CB 0.143 30.988 31.700 -1.425 0.000 0.788 244 Y N 0.779 120.907 120.300 -0.286 0.000 2.356 244 Y HA 0.448 4.998 4.550 0.001 0.000 0.334 244 Y C 1.041 176.855 175.900 -0.143 0.000 0.958 244 Y CA -0.222 57.782 58.100 -0.161 0.000 1.196 244 Y CB 1.333 39.724 38.460 -0.115 0.000 1.137 244 Y HN -0.100 nan 8.280 nan 0.000 0.485 245 T N -1.778 112.744 114.554 -0.054 0.000 2.787 245 T HA 0.641 4.992 4.350 0.001 0.000 0.297 245 T C 0.171 174.830 174.700 -0.067 0.000 1.221 245 T CA -0.424 61.640 62.100 -0.060 0.000 1.006 245 T CB 1.622 70.435 68.868 -0.092 0.000 1.328 245 T HN 0.453 nan 8.240 nan 0.000 0.509 246 T N -1.183 113.336 114.554 -0.059 0.000 3.405 246 T HA 0.298 4.648 4.350 0.001 0.000 0.282 246 T C 1.469 176.130 174.700 -0.065 0.000 1.198 246 T CA 0.248 62.319 62.100 -0.049 0.000 0.959 246 T CB -0.319 68.539 68.868 -0.016 0.000 2.368 246 T HN 0.779 nan 8.240 nan 0.000 0.519 247 Q N 0.271 120.045 119.800 -0.042 0.000 2.119 247 Q HA 0.032 4.372 4.340 0.001 0.000 0.201 247 Q C 0.886 176.861 176.000 -0.042 0.000 0.972 247 Q CA 0.859 56.638 55.803 -0.041 0.000 0.847 247 Q CB -0.484 28.247 28.738 -0.012 0.000 0.903 247 Q HN 0.746 nan 8.270 nan 0.000 0.433 248 I N -1.998 118.541 120.570 -0.050 0.000 2.676 248 I HA 0.393 4.563 4.170 0.001 0.000 0.309 248 I C -0.177 175.855 176.117 -0.142 0.000 0.990 248 I CA -1.129 60.124 61.300 -0.078 0.000 1.168 248 I CB 1.357 39.298 38.000 -0.098 0.000 1.343 248 I HN -0.170 nan 8.210 nan 0.000 0.482 249 E N 5.480 125.584 120.200 -0.160 0.000 2.290 249 E HA 0.185 4.535 4.350 0.001 0.000 0.277 249 E C -1.873 174.472 176.600 -0.425 0.000 1.035 249 E CA -2.167 54.145 56.400 -0.147 0.000 0.873 249 E CB 1.308 31.016 29.700 0.013 0.000 1.029 249 E HN 0.469 nan 8.360 nan 0.000 0.419 250 P HA -0.162 nan 4.420 nan 0.000 0.222 250 P C -0.310 176.811 177.300 -0.299 0.000 1.142 250 P CA 1.193 64.117 63.100 -0.293 0.000 0.788 250 P CB 0.075 31.710 31.700 -0.109 0.000 0.767 251 H N -2.757 116.284 119.070 -0.048 0.000 3.428 251 H HA -0.116 4.440 4.556 0.001 0.000 0.204 251 H C 0.865 176.046 175.328 -0.245 0.000 1.078 251 H CA 0.742 56.666 56.048 -0.207 0.000 1.183 251 H CB -2.776 26.856 29.762 -0.216 0.000 1.132 251 H HN 0.272 nan 8.280 nan 0.000 0.323 252 D N 0.646 121.035 120.400 -0.018 0.000 2.149 252 D HA -0.131 4.510 4.640 0.001 0.000 0.198 252 D C 2.138 178.417 176.300 -0.034 0.000 0.990 252 D CA 1.884 55.872 54.000 -0.020 0.000 0.839 252 D CB -0.525 40.288 40.800 0.022 0.000 0.948 252 D HN 0.740 nan 8.370 nan 0.000 0.460 253 Y N 0.389 120.669 120.300 -0.034 0.000 2.352 253 Y HA 0.005 4.556 4.550 0.001 0.000 0.292 253 Y C 2.097 177.934 175.900 -0.105 0.000 1.136 253 Y CA 0.587 58.658 58.100 -0.048 0.000 1.227 253 Y CB -0.729 37.710 38.460 -0.034 0.000 0.991 253 Y HN -0.088 nan 8.280 nan 0.000 0.545 254 I N 1.041 121.036 120.570 -0.958 0.000 2.252 254 I HA -0.238 3.933 4.170 0.001 0.000 0.245 254 I C 2.790 178.530 176.117 -0.628 0.000 1.102 254 I CA 1.192 61.920 61.300 -0.953 0.000 1.385 254 I CB -0.675 36.723 38.000 -1.004 0.000 1.064 254 I HN 0.422 nan 8.210 nan 0.000 0.414 255 A N 0.654 123.260 122.820 -0.356 0.000 1.933 255 A HA -0.217 4.103 4.320 0.001 0.000 0.218 255 A C 2.174 179.735 177.584 -0.037 0.000 1.175 255 A CA 1.646 53.594 52.037 -0.148 0.000 0.628 255 A CB -0.532 18.416 19.000 -0.085 0.000 0.814 255 A HN 0.423 nan 8.150 nan 0.000 0.444 256 E N -0.423 119.758 120.200 -0.031 0.000 2.077 256 E HA -0.153 4.197 4.350 0.001 0.000 0.193 256 E C 1.983 178.632 176.600 0.081 0.000 0.989 256 E CA 1.133 57.560 56.400 0.045 0.000 0.800 256 E CB -0.240 29.501 29.700 0.069 0.000 0.746 256 E HN 0.619 nan 8.360 nan 0.000 0.452 257 L N -0.009 121.247 121.223 0.056 0.000 1.994 257 L HA -0.170 4.171 4.340 0.001 0.000 0.208 257 L C 2.046 179.094 176.870 0.296 0.000 1.071 257 L CA 1.036 55.953 54.840 0.128 0.000 0.745 257 L CB -0.085 42.020 42.059 0.076 0.000 0.892 257 L HN 0.127 nan 8.230 nan 0.000 0.431 258 F N 0.235 120.189 119.950 0.006 0.000 2.234 258 F HA -0.196 4.331 4.527 0.001 0.000 0.299 258 F C 2.369 178.204 175.800 0.058 0.000 1.087 258 F CA 0.794 58.805 58.000 0.019 0.000 1.340 258 F CB -1.001 37.983 39.000 -0.028 0.000 1.031 258 F HN 0.224 nan 8.300 nan 0.000 0.500 259 D N -0.404 120.141 120.400 0.242 0.000 2.144 259 D HA -0.143 4.498 4.640 0.001 0.000 0.200 259 D C 2.480 178.890 176.300 0.185 0.000 0.978 259 D CA 1.566 55.667 54.000 0.168 0.000 0.833 259 D CB -0.594 40.276 40.800 0.117 0.000 0.961 259 D HN 0.394 nan 8.370 nan 0.000 0.470 260 C N -0.481 118.946 119.300 0.212 0.000 2.457 260 C HA 0.054 4.515 4.460 0.001 0.000 0.278 260 C C 2.688 177.912 174.990 0.389 0.000 1.309 260 C CA -0.144 59.030 59.018 0.260 0.000 1.735 260 C CB -1.017 26.869 27.740 0.243 0.000 1.992 260 C HN 0.060 nan 8.230 nan 0.000 0.493 261 V N 2.298 122.447 119.914 0.392 0.000 2.343 261 V HA -0.110 4.011 4.120 0.001 0.000 0.247 261 V C 3.246 179.567 176.094 0.378 0.000 1.051 261 V CA 2.297 64.901 62.300 0.507 0.000 1.036 261 V CB -1.387 30.624 31.823 0.314 0.000 0.654 261 V HN 0.703 nan 8.190 nan 0.000 0.451 262 A N -0.231 122.728 122.820 0.232 0.000 1.969 262 A HA -0.193 4.128 4.320 0.001 0.000 0.218 262 A C 2.382 180.052 177.584 0.143 0.000 1.169 262 A CA 1.534 53.663 52.037 0.153 0.000 0.635 262 A CB -0.440 18.620 19.000 0.100 0.000 0.810 262 A HN 0.502 nan 8.150 nan 0.000 0.445 263 R N -2.051 118.544 120.500 0.159 0.000 2.092 263 R HA -0.069 4.272 4.340 0.001 0.000 0.231 263 R C 2.001 178.341 176.300 0.067 0.000 1.119 263 R CA 1.491 57.654 56.100 0.103 0.000 0.970 263 R CB -0.451 29.916 30.300 0.112 0.000 0.864 263 R HN 0.620 nan 8.270 nan 0.000 0.440 264 F N 2.351 122.255 119.950 -0.076 0.000 2.146 264 F HA -0.173 4.355 4.527 0.001 0.000 0.298 264 F C 1.839 177.529 175.800 -0.184 0.000 1.096 264 F CA 1.421 59.236 58.000 -0.308 0.000 1.275 264 F CB -0.120 38.378 39.000 -0.837 0.000 1.008 264 F HN -0.059 nan 8.300 nan 0.000 0.480 265 N N -0.066 118.767 118.700 0.221 0.000 2.149 265 N HA -0.154 4.586 4.740 0.001 0.000 0.188 265 N C 1.786 177.309 175.510 0.022 0.000 1.019 265 N CA 1.972 55.132 53.050 0.184 0.000 0.857 265 N CB -0.952 37.656 38.487 0.201 0.000 0.997 265 N HN 0.301 nan 8.380 nan 0.000 0.426 266 T N 1.428 115.982 114.554 -0.001 0.000 2.777 266 T HA 0.048 4.399 4.350 0.001 0.000 0.266 266 T C 2.066 176.724 174.700 -0.070 0.000 1.040 266 T CA 0.548 62.632 62.100 -0.026 0.000 1.141 266 T CB -0.123 68.739 68.868 -0.010 0.000 0.868 266 T HN 0.191 nan 8.240 nan 0.000 0.444 267 I N 0.598 121.079 120.570 -0.148 0.000 2.286 267 I HA -0.133 4.037 4.170 0.001 0.000 0.248 267 I C 2.249 178.260 176.117 -0.176 0.000 1.115 267 I CA 0.828 62.009 61.300 -0.197 0.000 1.392 267 I CB -0.283 37.501 38.000 -0.360 0.000 1.065 267 I HN 0.172 nan 8.210 nan 0.000 0.418 268 L N 0.708 121.792 121.223 -0.231 0.000 2.141 268 L HA -0.109 4.232 4.340 0.001 0.000 0.209 268 L C 2.226 179.142 176.870 0.077 0.000 1.094 268 L CA 1.677 56.470 54.840 -0.078 0.000 0.763 268 L CB -0.363 41.663 42.059 -0.056 0.000 0.908 268 L HN 0.116 nan 8.230 nan 0.000 0.437 269 I N -0.554 120.029 120.570 0.022 0.000 2.226 269 I HA -0.286 3.884 4.170 0.001 0.000 0.245 269 I C 2.164 178.282 176.117 0.001 0.000 1.100 269 I CA 1.597 62.903 61.300 0.010 0.000 1.374 269 I CB -0.335 37.650 38.000 -0.025 0.000 1.057 269 I HN 0.315 nan 8.210 nan 0.000 0.413 270 D N 0.711 121.113 120.400 0.002 0.000 2.123 270 D HA -0.278 4.362 4.640 0.001 0.000 0.196 270 D C 2.026 178.353 176.300 0.045 0.000 0.992 270 D CA 1.450 55.451 54.000 0.001 0.000 0.833 270 D CB -0.129 40.672 40.800 0.003 0.000 0.954 270 D HN 0.266 nan 8.370 nan 0.000 0.455 271 F N 1.093 121.009 119.950 -0.057 0.000 2.113 271 F HA -0.094 4.434 4.527 0.001 0.000 0.297 271 F C 1.897 177.687 175.800 -0.016 0.000 1.103 271 F CA 1.473 59.457 58.000 -0.027 0.000 1.248 271 F CB -0.407 38.582 39.000 -0.019 0.000 0.999 271 F HN -0.123 nan 8.300 nan 0.000 0.475 272 D N 0.204 120.615 120.400 0.019 0.000 2.123 272 D HA -0.175 4.466 4.640 0.001 0.000 0.196 272 D C 2.425 178.636 176.300 -0.147 0.000 0.992 272 D CA 1.356 55.347 54.000 -0.014 0.000 0.833 272 D CB -0.324 40.561 40.800 0.141 0.000 0.954 272 D HN 0.358 nan 8.370 nan 0.000 0.455 273 R N 0.358 120.772 120.500 -0.143 0.000 2.075 273 R HA -0.083 4.258 4.340 0.001 0.000 0.232 273 R C 1.812 177.996 176.300 -0.193 0.000 1.126 273 R CA 1.034 57.025 56.100 -0.182 0.000 0.963 273 R CB -0.082 30.101 30.300 -0.195 0.000 0.858 273 R HN 0.118 nan 8.270 nan 0.000 0.435 274 D N 0.184 120.424 120.400 -0.267 0.000 2.117 274 D HA -0.119 4.521 4.640 0.001 0.000 0.197 274 D C 1.939 177.852 176.300 -0.644 0.000 0.987 274 D CA 1.049 54.786 54.000 -0.439 0.000 0.829 274 D CB -0.135 40.493 40.800 -0.286 0.000 0.961 274 D HN -0.015 nan 8.370 nan 0.000 0.460 275 V N -0.033 119.533 119.914 -0.580 0.000 2.427 275 V HA -0.193 3.928 4.120 0.001 0.000 0.248 275 V C 2.067 177.870 176.094 -0.486 0.000 1.051 275 V CA 1.226 63.152 62.300 -0.624 0.000 1.048 275 V CB -0.600 30.451 31.823 -1.287 0.000 0.666 275 V HN 0.316 nan 8.190 nan 0.000 0.456 276 W N 1.494 122.442 121.300 -0.586 0.000 2.318 276 W HA -0.169 4.491 4.660 0.001 0.000 0.313 276 W C 2.310 178.662 176.519 -0.278 0.000 1.221 276 W CA 2.071 59.201 57.345 -0.359 0.000 1.266 276 W CB -0.559 28.757 29.460 -0.240 0.000 1.150 276 W HN 0.245 nan 8.180 nan 0.000 0.496 277 G N -1.307 107.529 108.800 0.061 0.000 2.408 277 G HA2 -0.307 3.654 3.960 0.001 0.000 0.217 277 G HA3 -0.307 3.654 3.960 0.001 0.000 0.217 277 G C 1.091 175.881 174.900 -0.183 0.000 1.150 277 G CA 1.049 46.110 45.100 -0.065 0.000 0.776 277 G HN 0.323 nan 8.290 nan 0.000 0.542 278 Y N 0.621 120.888 120.300 -0.055 0.000 2.293 278 Y HA 0.095 4.646 4.550 0.001 0.000 0.291 278 Y C 2.650 178.531 175.900 -0.033 0.000 1.137 278 Y CA 0.032 58.153 58.100 0.035 0.000 1.202 278 Y CB -0.332 38.295 38.460 0.278 0.000 0.990 278 Y HN 0.157 nan 8.280 nan 0.000 0.537 279 I N -0.793 119.775 120.570 -0.004 0.000 2.353 279 I HA -0.240 3.931 4.170 0.001 0.000 0.248 279 I C 2.507 178.480 176.117 -0.240 0.000 1.119 279 I CA 0.993 62.232 61.300 -0.101 0.000 1.417 279 I CB -0.533 37.340 38.000 -0.212 0.000 1.078 279 I HN 0.133 nan 8.210 nan 0.000 0.421 280 A N 0.962 123.562 122.820 -0.367 0.000 1.933 280 A HA -0.124 4.197 4.320 0.001 0.000 0.218 280 A C 2.206 179.617 177.584 -0.288 0.000 1.175 280 A CA 1.338 53.131 52.037 -0.407 0.000 0.628 280 A CB -0.730 17.968 19.000 -0.504 0.000 0.814 280 A HN 0.413 nan 8.150 nan 0.000 0.444 281 L N -1.453 119.600 121.223 -0.284 0.000 2.552 281 L HA -0.002 4.339 4.340 0.001 0.000 0.227 281 L C 0.988 177.582 176.870 -0.461 0.000 1.146 281 L CA 0.666 55.290 54.840 -0.360 0.000 0.858 281 L CB -0.371 41.348 42.059 -0.566 0.000 0.969 281 L HN 0.594 nan 8.230 nan 0.000 0.451 282 N N -0.571 117.920 118.700 -0.348 0.000 2.862 282 N HA -0.241 4.499 4.740 0.001 0.000 0.248 282 N C 0.586 176.013 175.510 -0.139 0.000 1.116 282 N CA 0.675 53.527 53.050 -0.330 0.000 0.727 282 N CB -1.748 36.394 38.487 -0.575 0.000 1.083 282 N HN 0.507 nan 8.380 nan 0.000 0.555 283 H N -1.887 117.173 119.070 -0.016 0.000 2.512 283 H HA 0.209 4.766 4.556 0.001 0.000 0.279 283 H C -0.177 174.928 175.328 -0.371 0.000 0.999 283 H CA 0.642 56.631 56.048 -0.099 0.000 1.283 283 H CB 0.283 29.992 29.762 -0.089 0.000 1.421 283 H HN 0.153 nan 8.280 nan 0.000 0.554 284 F N 0.525 120.491 119.950 0.027 0.000 2.556 284 F HA 0.368 4.895 4.527 0.001 0.000 0.314 284 F C -0.182 175.593 175.800 -0.041 0.000 1.106 284 F CA -1.018 56.963 58.000 -0.031 0.000 0.911 284 F CB 2.098 41.075 39.000 -0.039 0.000 1.190 284 F HN -0.258 nan 8.300 nan 0.000 0.448 285 K N 1.621 122.129 120.400 0.180 0.000 2.280 285 K HA 0.622 4.942 4.320 0.001 0.000 0.234 285 K C -1.156 175.521 176.600 0.129 0.000 1.028 285 K CA -1.105 55.240 56.287 0.097 0.000 0.882 285 K CB 1.908 34.441 32.500 0.055 0.000 1.194 285 K HN 0.596 nan 8.250 nan 0.000 0.458 286 Q N 1.200 121.052 119.800 0.085 0.000 2.356 286 Q HA 0.223 4.563 4.340 0.001 0.000 0.270 286 Q C -1.141 174.903 176.000 0.074 0.000 1.058 286 Q CA -0.822 55.037 55.803 0.094 0.000 0.802 286 Q CB 2.702 31.489 28.738 0.082 0.000 1.303 286 Q HN 0.354 nan 8.270 nan 0.000 0.444 287 K N 1.535 121.984 120.400 0.082 0.000 2.436 287 K HA 0.140 4.461 4.320 0.001 0.000 0.275 287 K C -0.510 176.119 176.600 0.048 0.000 0.999 287 K CA 0.374 56.700 56.287 0.065 0.000 0.980 287 K CB 0.557 33.099 32.500 0.070 0.000 0.919 287 K HN 0.736 nan 8.250 nan 0.000 0.484 288 T N 1.088 115.665 114.554 0.038 0.000 2.924 288 T HA 0.562 4.912 4.350 0.001 0.000 0.291 288 T C -0.026 174.691 174.700 0.027 0.000 1.045 288 T CA -1.002 61.115 62.100 0.029 0.000 1.015 288 T CB 0.955 69.836 68.868 0.022 0.000 1.103 288 T HN 0.477 nan 8.240 nan 0.000 0.496 289 I N 1.629 122.213 120.570 0.023 0.000 2.433 289 I HA 0.549 4.720 4.170 0.001 0.000 0.292 289 I C 0.793 176.920 176.117 0.018 0.000 1.001 289 I CA -1.369 59.943 61.300 0.021 0.000 1.119 289 I CB 1.675 39.688 38.000 0.021 0.000 1.289 289 I HN 0.984 nan 8.210 nan 0.000 0.438 290 A N 4.170 127.000 122.820 0.017 0.000 2.531 290 A HA 0.465 4.786 4.320 0.001 0.000 0.236 290 A C 1.243 178.835 177.584 0.013 0.000 1.062 290 A CA 0.933 52.979 52.037 0.015 0.000 0.760 290 A CB -0.168 18.840 19.000 0.015 0.000 0.995 290 A HN 1.257 nan 8.150 nan 0.000 0.501 291 G N 1.168 109.975 108.800 0.012 0.000 2.317 291 G HA2 -0.205 3.756 3.960 0.001 0.000 0.227 291 G HA3 -0.205 3.756 3.960 0.001 0.000 0.227 291 G C 0.231 175.137 174.900 0.010 0.000 1.042 291 G CA 0.369 45.475 45.100 0.010 0.000 0.623 291 G HN 0.873 nan 8.290 nan 0.000 0.509 292 E N 0.849 121.056 120.200 0.010 0.000 2.404 292 E HA 0.420 4.771 4.350 0.001 0.000 0.261 292 E C -0.012 176.591 176.600 0.005 0.000 1.074 292 E CA -0.128 56.278 56.400 0.009 0.000 0.917 292 E CB 0.818 30.525 29.700 0.011 0.000 0.965 292 E HN 0.235 nan 8.360 nan 0.000 0.433 293 I N 2.316 122.888 120.570 0.002 0.000 2.362 293 I HA 0.124 4.295 4.170 0.001 0.000 0.289 293 I C 1.208 177.319 176.117 -0.010 0.000 0.994 293 I CA 0.044 61.343 61.300 -0.003 0.000 1.158 293 I CB 0.937 38.937 38.000 -0.001 0.000 1.315 293 I HN 0.721 nan 8.210 nan 0.000 0.451 294 G N 4.612 113.398 108.800 -0.023 0.000 2.394 294 G HA2 -0.058 3.903 3.960 0.001 0.000 0.214 294 G HA3 -0.058 3.903 3.960 0.001 0.000 0.214 294 G C 0.617 175.490 174.900 -0.045 0.000 1.176 294 G CA 0.579 45.656 45.100 -0.039 0.000 0.786 294 G HN 0.559 nan 8.290 nan 0.000 0.533 295 S N -1.502 114.168 115.700 -0.050 0.000 2.541 295 S HA 0.423 4.894 4.470 0.001 0.000 0.271 295 S C 1.105 175.692 174.600 -0.022 0.000 1.133 295 S CA 0.529 58.703 58.200 -0.043 0.000 0.876 295 S CB 1.613 64.766 63.200 -0.078 0.000 1.105 295 S HN 0.472 nan 8.310 nan 0.000 0.470 296 S N 2.161 117.855 115.700 -0.010 0.000 2.428 296 S HA -0.023 4.448 4.470 0.001 0.000 0.230 296 S C 1.415 176.017 174.600 0.003 0.000 1.014 296 S CA 1.689 59.888 58.200 -0.002 0.000 0.957 296 S CB -0.433 62.768 63.200 0.001 0.000 0.784 296 S HN 0.816 nan 8.310 nan 0.000 0.499 297 T N -0.197 114.360 114.554 0.005 0.000 2.954 297 T HA 0.439 4.790 4.350 0.001 0.000 0.252 297 T C 0.197 174.917 174.700 0.033 0.000 0.983 297 T CA -0.310 61.800 62.100 0.017 0.000 0.941 297 T CB -0.077 68.801 68.868 0.017 0.000 1.141 297 T HN 0.347 nan 8.240 nan 0.000 0.500 298 M N 3.329 122.943 119.600 0.023 0.000 2.131 298 M HA 0.340 4.821 4.480 0.001 0.000 0.345 298 M C -1.916 174.390 176.300 0.009 0.000 1.060 298 M CA -2.133 53.207 55.300 0.067 0.000 1.011 298 M CB 1.960 34.581 32.600 0.035 0.000 1.328 298 M HN -0.059 nan 8.290 nan 0.000 0.396 299 P HA -0.209 nan 4.420 nan 0.000 0.221 299 P C 0.866 178.192 177.300 0.042 0.000 1.145 299 P CA 1.539 64.666 63.100 0.046 0.000 0.795 299 P CB -0.376 31.360 31.700 0.059 0.000 0.775 300 H N -1.690 117.375 119.070 -0.009 0.000 2.548 300 H HA 0.171 4.727 4.556 0.001 0.000 0.268 300 H C 0.411 175.729 175.328 -0.017 0.000 0.975 300 H CA 0.141 56.181 56.048 -0.013 0.000 1.195 300 H CB -0.288 29.464 29.762 -0.017 0.000 1.397 300 H HN -0.074 nan 8.280 nan 0.000 0.572 301 K N 1.804 121.876 120.400 -0.547 0.000 2.382 301 K HA 0.254 4.574 4.320 0.001 0.000 0.275 301 K C -0.508 175.989 176.600 -0.171 0.000 1.009 301 K CA -0.420 55.623 56.287 -0.405 0.000 0.970 301 K CB 1.979 34.262 32.500 -0.362 0.000 0.934 301 K HN 0.030 nan 8.250 nan 0.000 0.479 302 V N 4.616 124.452 119.914 -0.130 0.000 2.445 302 V HA 0.170 4.291 4.120 0.001 0.000 0.283 302 V C -0.564 175.486 176.094 -0.073 0.000 1.014 302 V CA -1.084 61.176 62.300 -0.068 0.000 0.852 302 V CB 1.336 33.137 31.823 -0.037 0.000 1.021 302 V HN 0.631 nan 8.190 nan 0.000 0.435 303 N N 5.919 124.587 118.700 -0.052 0.000 2.456 303 N HA 0.464 5.204 4.740 0.001 0.000 0.296 303 N C -2.333 173.183 175.510 0.011 0.000 1.102 303 N CA -1.718 51.306 53.050 -0.044 0.000 0.924 303 N CB 2.078 40.551 38.487 -0.022 0.000 1.186 303 N HN 0.320 nan 8.380 nan 0.000 0.492 304 P HA 0.110 nan 4.420 nan 0.000 0.228 304 P C 1.178 178.613 177.300 0.225 0.000 1.748 304 P CA -0.073 63.126 63.100 0.166 0.000 0.909 304 P CB -0.562 31.198 31.700 0.100 0.000 1.882 305 I N -2.612 118.032 120.570 0.124 0.000 2.423 305 I HA -0.188 3.982 4.170 0.001 0.000 0.254 305 I C 1.162 177.314 176.117 0.059 0.000 1.151 305 I CA 1.409 62.768 61.300 0.098 0.000 1.421 305 I CB -0.648 37.387 38.000 0.058 0.000 1.079 305 I HN -0.122 nan 8.210 nan 0.000 0.431 306 D N 1.521 121.915 120.400 -0.010 0.000 2.117 306 D HA -0.124 4.517 4.640 0.001 0.000 0.198 306 D C 2.089 178.278 176.300 -0.184 0.000 0.982 306 D CA 1.535 55.442 54.000 -0.155 0.000 0.828 306 D CB -0.350 40.258 40.800 -0.320 0.000 0.967 306 D HN 0.487 nan 8.370 nan 0.000 0.464 307 F N 1.689 121.667 119.950 0.047 0.000 2.186 307 F HA -0.051 4.476 4.527 0.001 0.000 0.299 307 F C 2.491 178.315 175.800 0.041 0.000 1.090 307 F CA 0.801 58.829 58.000 0.046 0.000 1.307 307 F CB -0.241 38.783 39.000 0.040 0.000 1.019 307 F HN -0.093 nan 8.300 nan 0.000 0.489 308 E N 0.006 120.351 120.200 0.241 0.000 2.106 308 E HA -0.209 4.142 4.350 0.001 0.000 0.192 308 E C 2.077 178.701 176.600 0.041 0.000 0.984 308 E CA 0.929 57.406 56.400 0.129 0.000 0.806 308 E CB -0.354 29.450 29.700 0.173 0.000 0.750 308 E HN 0.349 nan 8.360 nan 0.000 0.458 309 N N 0.783 119.497 118.700 0.024 0.000 2.084 309 N HA -0.186 4.555 4.740 0.001 0.000 0.190 309 N C 1.942 177.409 175.510 -0.073 0.000 1.030 309 N CA 1.472 54.502 53.050 -0.034 0.000 0.849 309 N CB -0.056 38.397 38.487 -0.056 0.000 1.012 309 N HN 0.012 nan 8.380 nan 0.000 0.423 310 S N 0.772 116.443 115.700 -0.049 0.000 2.353 310 S HA -0.196 4.275 4.470 0.001 0.000 0.222 310 S C 1.852 176.439 174.600 -0.021 0.000 1.035 310 S CA 1.668 59.846 58.200 -0.036 0.000 1.025 310 S CB -0.529 62.687 63.200 0.027 0.000 0.902 310 S HN 0.511 nan 8.310 nan 0.000 0.440 311 E N -0.082 120.120 120.200 0.004 0.000 2.085 311 E HA -0.127 4.224 4.350 0.001 0.000 0.194 311 E C 2.111 178.669 176.600 -0.070 0.000 0.994 311 E CA 1.316 57.699 56.400 -0.027 0.000 0.801 311 E CB -0.824 28.845 29.700 -0.051 0.000 0.743 311 E HN 0.633 nan 8.360 nan 0.000 0.453 312 G N 0.881 109.634 108.800 -0.077 0.000 2.421 312 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 312 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 312 G C 1.539 176.357 174.900 -0.138 0.000 1.171 312 G CA 0.734 45.774 45.100 -0.100 0.000 0.775 312 G HN 0.222 nan 8.290 nan 0.000 0.543 313 N N 0.298 118.917 118.700 -0.136 0.000 2.309 313 N HA 0.017 4.758 4.740 0.001 0.000 0.182 313 N C 2.281 177.695 175.510 -0.160 0.000 1.018 313 N CA 0.485 53.435 53.050 -0.167 0.000 0.876 313 N CB -0.055 38.348 38.487 -0.141 0.000 0.972 313 N HN 0.290 nan 8.380 nan 0.000 0.434 314 L N 0.214 121.371 121.223 -0.109 0.000 2.093 314 L HA -0.041 4.300 4.340 0.001 0.000 0.208 314 L C 2.500 179.315 176.870 -0.093 0.000 1.085 314 L CA 1.102 55.900 54.840 -0.070 0.000 0.755 314 L CB -0.710 41.342 42.059 -0.012 0.000 0.904 314 L HN 0.155 nan 8.230 nan 0.000 0.435 315 G N 0.000 108.730 108.800 -0.117 0.000 2.418 315 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 315 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 315 G C 1.649 176.445 174.900 -0.173 0.000 1.158 315 G CA 0.472 45.498 45.100 -0.123 0.000 0.771 315 G HN 0.193 nan 8.290 nan 0.000 0.545 316 L N 0.460 121.516 121.223 -0.277 0.000 2.027 316 L HA -0.080 4.261 4.340 0.001 0.000 0.206 316 L C 3.145 179.795 176.870 -0.365 0.000 1.074 316 L CA 1.317 55.882 54.840 -0.459 0.000 0.745 316 L CB -0.449 41.059 42.059 -0.919 0.000 0.898 316 L HN 0.367 nan 8.230 nan 0.000 0.433 317 S N 0.299 115.853 115.700 -0.244 0.000 2.359 317 S HA -0.235 4.235 4.470 0.001 0.000 0.223 317 S C 1.838 176.391 174.600 -0.079 0.000 1.039 317 S CA 2.071 60.237 58.200 -0.057 0.000 1.042 317 S CB -0.264 62.912 63.200 -0.040 0.000 0.915 317 S HN 0.427 nan 8.310 nan 0.000 0.439 318 N N 1.678 120.335 118.700 -0.072 0.000 2.166 318 N HA 0.028 4.768 4.740 0.001 0.000 0.186 318 N C 1.834 177.320 175.510 -0.040 0.000 1.019 318 N CA 1.326 54.350 53.050 -0.044 0.000 0.856 318 N CB -0.909 37.565 38.487 -0.023 0.000 0.993 318 N HN 0.531 nan 8.380 nan 0.000 0.426 319 A N 0.331 123.113 122.820 -0.064 0.000 1.902 319 A HA -0.092 4.229 4.320 0.001 0.000 0.217 319 A C 2.422 180.003 177.584 -0.005 0.000 1.181 319 A CA 1.457 53.468 52.037 -0.045 0.000 0.623 319 A CB -0.738 18.211 19.000 -0.086 0.000 0.818 319 A HN 0.113 nan 8.150 nan 0.000 0.443 320 V N -0.486 119.417 119.914 -0.019 0.000 2.323 320 V HA -0.168 3.953 4.120 0.001 0.000 0.244 320 V C 2.461 178.567 176.094 0.020 0.000 1.041 320 V CA 1.568 63.883 62.300 0.025 0.000 1.025 320 V CB -0.756 31.090 31.823 0.039 0.000 0.656 320 V HN 0.448 nan 8.190 nan 0.000 0.451 321 L N -0.026 121.145 121.223 -0.086 0.000 2.042 321 L HA -0.180 4.160 4.340 0.001 0.000 0.210 321 L C 2.520 179.443 176.870 0.088 0.000 1.076 321 L CA 1.834 56.581 54.840 -0.156 0.000 0.749 321 L CB -1.145 40.750 42.059 -0.272 0.000 0.893 321 L HN 0.328 nan 8.230 nan 0.000 0.432 322 Q N -1.145 118.692 119.800 0.062 0.000 2.119 322 Q HA -0.252 4.088 4.340 0.001 0.000 0.201 322 Q C 2.303 178.352 176.000 0.082 0.000 0.972 322 Q CA 1.799 57.647 55.803 0.076 0.000 0.847 322 Q CB -0.165 28.604 28.738 0.051 0.000 0.903 322 Q HN 0.656 nan 8.270 nan 0.000 0.433 323 H N -0.211 118.871 119.070 0.019 0.000 2.357 323 H HA -0.085 4.472 4.556 0.001 0.000 0.301 323 H C 1.825 177.166 175.328 0.021 0.000 1.082 323 H CA 1.643 57.697 56.048 0.009 0.000 1.342 323 H CB -0.118 29.642 29.762 -0.004 0.000 1.389 323 H HN 0.134 nan 8.280 nan 0.000 0.511 324 L N 0.290 121.510 121.223 -0.005 0.000 2.046 324 L HA -0.048 4.293 4.340 0.001 0.000 0.208 324 L C 2.728 179.543 176.870 -0.090 0.000 1.077 324 L CA 1.659 56.468 54.840 -0.052 0.000 0.747 324 L CB -1.086 41.077 42.059 0.174 0.000 0.896 324 L HN 0.476 nan 8.230 nan 0.000 0.432 325 A N -0.956 121.879 122.820 0.026 0.000 1.902 325 A HA -0.216 4.105 4.320 0.001 0.000 0.217 325 A C 2.487 180.029 177.584 -0.070 0.000 1.181 325 A CA 2.107 54.133 52.037 -0.019 0.000 0.623 325 A CB -0.792 18.253 19.000 0.074 0.000 0.818 325 A HN 0.529 nan 8.150 nan 0.000 0.443 326 S N -1.305 114.345 115.700 -0.084 0.000 2.458 326 S HA 0.024 4.494 4.470 0.001 0.000 0.223 326 S C 1.853 176.369 174.600 -0.139 0.000 1.019 326 S CA 1.047 59.193 58.200 -0.089 0.000 0.937 326 S CB 0.006 63.172 63.200 -0.057 0.000 0.788 326 S HN 0.477 nan 8.310 nan 0.000 0.511 327 K N 1.553 121.802 120.400 -0.251 0.000 2.168 327 K HA 0.258 4.579 4.320 0.001 0.000 0.201 327 K C 2.034 178.531 176.600 -0.172 0.000 1.049 327 K CA 0.501 56.631 56.287 -0.262 0.000 0.974 327 K CB -0.491 31.695 32.500 -0.524 0.000 0.792 327 K HN 0.433 nan 8.250 nan 0.000 0.463 328 L N 1.221 122.332 121.223 -0.187 0.000 2.042 328 L HA -0.131 4.210 4.340 0.001 0.000 0.210 328 L C -0.750 176.142 176.870 0.036 0.000 1.076 328 L CA 1.307 56.064 54.840 -0.137 0.000 0.749 328 L CB -1.280 40.597 42.059 -0.304 0.000 0.893 328 L HN 0.124 nan 8.230 nan 0.000 0.432 329 P HA -0.023 nan 4.420 nan 0.000 0.242 329 P C -0.383 176.914 177.300 -0.005 0.000 1.197 329 P CA 0.728 63.839 63.100 0.019 0.000 0.765 329 P CB 0.125 31.815 31.700 -0.017 0.000 0.936 330 V N -0.352 119.552 119.914 -0.017 0.000 2.334 330 V HA 0.444 4.565 4.120 0.001 0.000 0.281 330 V C 0.104 176.181 176.094 -0.028 0.000 1.016 330 V CA -0.294 61.986 62.300 -0.033 0.000 0.832 330 V CB 1.425 33.218 31.823 -0.050 0.000 0.999 330 V HN -0.121 nan 8.190 nan 0.000 0.439 331 S N 4.920 120.602 115.700 -0.030 0.000 2.614 331 S HA 0.508 4.979 4.470 0.001 0.000 0.288 331 S C -0.271 174.298 174.600 -0.052 0.000 1.137 331 S CA -0.881 57.304 58.200 -0.025 0.000 0.992 331 S CB 1.085 64.290 63.200 0.009 0.000 1.026 331 S HN 0.739 nan 8.310 nan 0.000 0.486 332 R N 3.671 124.112 120.500 -0.098 0.000 2.480 332 R HA 0.006 4.347 4.340 0.001 0.000 0.303 332 R C 0.465 176.754 176.300 -0.018 0.000 0.985 332 R CA 0.328 56.303 56.100 -0.209 0.000 1.051 332 R CB 0.020 30.131 30.300 -0.314 0.000 0.935 332 R HN 0.714 nan 8.270 nan 0.000 0.410 333 W N 0.822 122.115 121.300 -0.011 0.000 2.047 333 W HA -0.380 4.280 4.660 -0.000 0.000 0.283 333 W C 1.421 177.928 176.519 -0.019 0.000 1.201 333 W CA 1.026 58.363 57.345 -0.014 0.000 1.140 333 W CB -1.393 28.061 29.460 -0.011 0.000 0.885 333 W HN 0.504 nan 8.180 nan 0.000 0.538 334 Q N 2.122 122.081 119.800 0.265 0.000 2.466 334 Q HA 0.116 4.457 4.340 0.001 0.000 0.210 334 Q C 0.309 176.357 176.000 0.080 0.000 0.961 334 Q CA 1.691 57.563 55.803 0.114 0.000 0.953 334 Q CB -0.201 28.575 28.738 0.062 0.000 1.011 334 Q HN 0.345 nan 8.270 nan 0.000 0.516 335 R N -1.909 118.651 120.500 0.100 0.000 6.813 335 R HA -0.015 4.326 4.340 0.001 0.000 0.223 335 R C -2.261 174.079 176.300 0.066 0.000 0.875 335 R CA -0.090 56.046 56.100 0.061 0.000 1.570 335 R CB -1.531 28.792 30.300 0.039 0.000 1.279 335 R HN 0.052 nan 8.270 nan 0.000 0.796 336 D N 1.961 122.384 120.400 0.039 0.000 2.350 336 D HA 0.460 5.100 4.640 0.001 0.000 0.238 336 D C 0.427 176.746 176.300 0.031 0.000 0.989 336 D CA -1.014 53.004 54.000 0.030 0.000 0.921 336 D CB 1.175 41.972 40.800 -0.004 0.000 1.297 336 D HN 0.481 nan 8.370 nan 0.000 0.490 337 L N 0.529 121.768 121.223 0.026 0.000 2.627 337 L HA 0.057 4.398 4.340 0.001 0.000 0.233 337 L C 1.942 178.821 176.870 0.015 0.000 1.144 337 L CA 0.526 55.380 54.840 0.023 0.000 0.892 337 L CB -0.571 41.497 42.059 0.014 0.000 1.039 337 L HN 0.700 nan 8.230 nan 0.000 0.442 338 T N -3.467 111.093 114.554 0.010 0.000 2.929 338 T HA -0.183 4.168 4.350 0.001 0.000 0.271 338 T C 1.494 176.193 174.700 -0.002 0.000 1.085 338 T CA 1.187 63.289 62.100 0.004 0.000 1.125 338 T CB -0.269 68.598 68.868 -0.001 0.000 0.874 338 T HN 0.470 nan 8.240 nan 0.000 0.494 339 D N 1.334 121.736 120.400 0.003 0.000 2.269 339 D HA -0.035 4.605 4.640 0.001 0.000 0.208 339 D C 2.198 178.475 176.300 -0.039 0.000 0.963 339 D CA 0.977 54.958 54.000 -0.032 0.000 0.864 339 D CB -0.675 40.134 40.800 0.014 0.000 0.936 339 D HN 0.475 nan 8.370 nan 0.000 0.505 340 S N -0.063 115.642 115.700 0.009 0.000 2.354 340 S HA -0.237 4.234 4.470 0.001 0.000 0.219 340 S C 2.066 176.666 174.600 -0.000 0.000 1.035 340 S CA 2.521 60.733 58.200 0.021 0.000 1.037 340 S CB -0.933 62.279 63.200 0.021 0.000 0.956 340 S HN 0.404 nan 8.310 nan 0.000 0.428 341 T N 0.730 115.282 114.554 -0.002 0.000 2.788 341 T HA -0.049 4.302 4.350 0.001 0.000 0.268 341 T C 1.731 176.425 174.700 -0.010 0.000 1.044 341 T CA 1.507 63.607 62.100 0.000 0.000 1.139 341 T CB -0.492 68.378 68.868 0.004 0.000 0.867 341 T HN 0.247 nan 8.240 nan 0.000 0.454 342 V N 1.386 121.286 119.914 -0.023 0.000 2.407 342 V HA -0.075 4.046 4.120 0.001 0.000 0.248 342 V C 2.523 178.570 176.094 -0.077 0.000 1.055 342 V CA 1.487 63.769 62.300 -0.030 0.000 1.049 342 V CB -0.580 31.221 31.823 -0.037 0.000 0.662 342 V HN 0.488 nan 8.190 nan 0.000 0.455 343 L N -0.446 120.689 121.223 -0.145 0.000 2.549 343 L HA -0.044 4.297 4.340 0.001 0.000 0.229 343 L C 2.362 179.162 176.870 -0.117 0.000 1.158 343 L CA 0.878 55.571 54.840 -0.245 0.000 0.842 343 L CB -0.439 41.320 42.059 -0.499 0.000 0.952 343 L HN 0.257 nan 8.230 nan 0.000 0.452 344 R N -0.246 120.236 120.500 -0.029 0.000 2.313 344 R HA 0.035 4.375 4.340 0.001 0.000 0.199 344 R C 0.846 177.163 176.300 0.028 0.000 0.958 344 R CA 0.266 56.388 56.100 0.037 0.000 1.047 344 R CB -0.050 30.275 30.300 0.042 0.000 0.955 344 R HN 0.407 nan 8.270 nan 0.000 0.481 345 N N 0.327 119.019 118.700 -0.013 0.000 2.204 345 N HA 0.082 4.823 4.740 0.001 0.000 0.219 345 N C 1.188 176.642 175.510 -0.093 0.000 1.151 345 N CA 0.046 53.073 53.050 -0.038 0.000 0.867 345 N CB 0.660 39.139 38.487 -0.013 0.000 1.043 345 N HN 0.161 nan 8.380 nan 0.000 0.516 346 L N 0.264 121.429 121.223 -0.095 0.000 2.079 346 L HA -0.105 4.235 4.340 0.001 0.000 0.210 346 L C 2.309 178.786 176.870 -0.656 0.000 1.081 346 L CA 1.485 56.234 54.840 -0.153 0.000 0.752 346 L CB -0.415 41.630 42.059 -0.024 0.000 0.896 346 L HN 0.206 nan 8.230 nan 0.000 0.433 347 G N -1.333 106.953 108.800 -0.856 0.000 2.712 347 G HA2 -0.022 3.939 3.960 0.001 0.000 0.212 347 G HA3 -0.022 3.939 3.960 0.001 0.000 0.212 347 G C 1.508 176.134 174.900 -0.457 0.000 1.142 347 G CA 0.328 44.831 45.100 -0.996 0.000 0.789 347 G HN 0.169 nan 8.290 nan 0.000 0.535 348 V N 1.579 121.297 119.914 -0.327 0.000 2.270 348 V HA -0.053 4.067 4.120 0.001 0.000 0.245 348 V C 3.125 179.042 176.094 -0.295 0.000 1.043 348 V CA 2.115 64.235 62.300 -0.300 0.000 1.014 348 V CB -1.056 30.669 31.823 -0.162 0.000 0.645 348 V HN 0.374 nan 8.190 nan 0.000 0.447 349 G N -0.213 108.446 108.800 -0.234 0.000 2.440 349 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 349 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 349 G C 1.596 176.341 174.900 -0.259 0.000 1.154 349 G CA 1.032 46.013 45.100 -0.199 0.000 0.767 349 G HN 0.481 nan 8.290 nan 0.000 0.552 350 I N 1.192 121.536 120.570 -0.377 0.000 2.315 350 I HA -0.075 4.096 4.170 0.001 0.000 0.248 350 I C 3.058 179.038 176.117 -0.229 0.000 1.117 350 I CA 0.884 62.012 61.300 -0.287 0.000 1.404 350 I CB -0.397 37.421 38.000 -0.303 0.000 1.071 350 I HN 0.256 nan 8.210 nan 0.000 0.419 351 G N 0.175 108.814 108.800 -0.268 0.000 2.421 351 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 351 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 351 G C 1.441 176.178 174.900 -0.272 0.000 1.171 351 G CA 0.640 45.583 45.100 -0.261 0.000 0.775 351 G HN 0.248 nan 8.290 nan 0.000 0.543 352 Y N 1.366 121.544 120.300 -0.203 0.000 2.224 352 Y HA 0.022 4.572 4.550 0.001 0.000 0.289 352 Y C 3.118 178.820 175.900 -0.329 0.000 1.146 352 Y CA 0.577 58.543 58.100 -0.224 0.000 1.182 352 Y CB -0.649 37.704 38.460 -0.178 0.000 0.983 352 Y HN 0.271 nan 8.280 nan 0.000 0.524 353 A N 0.113 122.792 122.820 -0.234 0.000 1.877 353 A HA -0.133 4.187 4.320 0.001 0.000 0.216 353 A C 2.289 179.211 177.584 -1.104 0.000 1.186 353 A CA 1.521 53.205 52.037 -0.589 0.000 0.620 353 A CB -1.074 17.673 19.000 -0.421 0.000 0.822 353 A HN 0.438 nan 8.150 nan 0.000 0.443 354 L N -0.622 120.181 121.223 -0.700 0.000 2.042 354 L HA -0.214 4.126 4.340 0.001 0.000 0.210 354 L C 2.522 179.084 176.870 -0.515 0.000 1.076 354 L CA 1.449 55.920 54.840 -0.614 0.000 0.749 354 L CB -0.735 41.141 42.059 -0.304 0.000 0.893 354 L HN 0.380 nan 8.230 nan 0.000 0.432 355 I N 0.160 120.506 120.570 -0.374 0.000 2.226 355 I HA -0.285 3.885 4.170 0.001 0.000 0.245 355 I C 2.844 178.781 176.117 -0.300 0.000 1.100 355 I CA 1.265 62.376 61.300 -0.315 0.000 1.374 355 I CB -0.444 37.342 38.000 -0.357 0.000 1.057 355 I HN 0.198 nan 8.210 nan 0.000 0.413 356 A N 0.305 122.935 122.820 -0.317 0.000 1.902 356 A HA -0.218 4.102 4.320 0.001 0.000 0.217 356 A C 2.149 179.719 177.584 -0.025 0.000 1.181 356 A CA 1.516 53.441 52.037 -0.185 0.000 0.623 356 A CB -0.888 18.014 19.000 -0.163 0.000 0.818 356 A HN 0.389 nan 8.150 nan 0.000 0.443 357 Y N 0.175 120.426 120.300 -0.081 0.000 2.181 357 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 357 Y C 2.617 178.483 175.900 -0.056 0.000 1.146 357 Y CA 1.146 59.223 58.100 -0.038 0.000 1.164 357 Y CB -1.184 37.224 38.460 -0.086 0.000 0.982 357 Y HN 0.453 nan 8.280 nan 0.000 0.515 358 Q N -0.632 119.165 119.800 -0.005 0.000 2.119 358 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 358 Q C 2.451 178.449 176.000 -0.004 0.000 0.972 358 Q CA 1.687 57.502 55.803 0.020 0.000 0.847 358 Q CB -0.236 28.485 28.738 -0.027 0.000 0.903 358 Q HN 0.334 nan 8.270 nan 0.000 0.433 359 S N 0.047 115.710 115.700 -0.061 0.000 2.368 359 S HA -0.129 4.341 4.470 0.001 0.000 0.225 359 S C 2.033 176.532 174.600 -0.168 0.000 1.030 359 S CA 1.534 59.668 58.200 -0.110 0.000 0.999 359 S CB -0.301 62.820 63.200 -0.132 0.000 0.844 359 S HN 0.409 nan 8.310 nan 0.000 0.459 360 T N 2.815 117.320 114.554 -0.081 0.000 2.746 360 T HA 0.037 4.387 4.350 0.001 0.000 0.267 360 T C 1.752 176.411 174.700 -0.068 0.000 1.039 360 T CA 0.938 62.983 62.100 -0.090 0.000 1.142 360 T CB -0.411 68.570 68.868 0.189 0.000 0.866 360 T HN 0.238 nan 8.240 nan 0.000 0.444 361 L N 0.669 121.915 121.223 0.038 0.000 2.083 361 L HA -0.098 4.243 4.340 0.001 0.000 0.209 361 L C 2.677 179.552 176.870 0.009 0.000 1.083 361 L CA 1.335 56.216 54.840 0.069 0.000 0.752 361 L CB -0.419 41.717 42.059 0.128 0.000 0.899 361 L HN 0.215 nan 8.230 nan 0.000 0.433 362 K N 0.137 120.510 120.400 -0.045 0.000 2.057 362 K HA -0.127 4.193 4.320 0.001 0.000 0.206 362 K C 2.070 178.592 176.600 -0.130 0.000 1.050 362 K CA 1.308 57.561 56.287 -0.058 0.000 0.935 362 K CB -0.259 32.206 32.500 -0.057 0.000 0.715 362 K HN 0.303 nan 8.250 nan 0.000 0.439 363 G N 0.555 109.141 108.800 -0.358 0.000 2.418 363 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 363 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 363 G C 1.474 176.300 174.900 -0.122 0.000 1.158 363 G CA 0.830 45.561 45.100 -0.615 0.000 0.771 363 G HN 0.196 nan 8.290 nan 0.000 0.545 364 V N 1.944 121.863 119.914 0.008 0.000 2.392 364 V HA -0.208 3.913 4.120 0.001 0.000 0.249 364 V C 3.221 179.415 176.094 0.168 0.000 1.059 364 V CA 2.315 64.763 62.300 0.247 0.000 1.051 364 V CB -0.446 31.530 31.823 0.255 0.000 0.658 364 V HN 0.625 nan 8.190 nan 0.000 0.455 365 S N -0.268 115.491 115.700 0.098 0.000 2.474 365 S HA -0.154 4.316 4.470 0.001 0.000 0.235 365 S C 1.660 176.320 174.600 0.100 0.000 0.997 365 S CA 1.121 59.376 58.200 0.091 0.000 0.949 365 S CB -0.334 62.903 63.200 0.061 0.000 0.766 365 S HN 0.692 nan 8.310 nan 0.000 0.517 366 K N 0.351 120.816 120.400 0.108 0.000 2.353 366 K HA 0.353 4.674 4.320 0.001 0.000 0.195 366 K C -0.124 176.570 176.600 0.156 0.000 1.031 366 K CA -0.207 56.148 56.287 0.114 0.000 1.079 366 K CB 0.084 32.638 32.500 0.090 0.000 0.857 366 K HN 0.364 nan 8.250 nan 0.000 0.535 367 L N 2.336 123.675 121.223 0.193 0.000 2.453 367 L HA 0.032 4.372 4.340 0.001 0.000 0.272 367 L C -0.086 176.971 176.870 0.312 0.000 1.182 367 L CA 0.607 55.584 54.840 0.229 0.000 0.858 367 L CB 0.298 42.446 42.059 0.147 0.000 1.120 367 L HN 0.102 nan 8.230 nan 0.000 0.474 368 E N 2.810 123.217 120.200 0.344 0.000 2.373 368 E HA 0.195 4.546 4.350 0.001 0.000 0.251 368 E C -0.857 175.870 176.600 0.212 0.000 0.923 368 E CA -0.555 56.004 56.400 0.264 0.000 0.798 368 E CB 2.374 32.169 29.700 0.159 0.000 1.303 368 E HN 0.316 nan 8.360 nan 0.000 0.412 369 V N 3.328 123.293 119.914 0.086 0.000 2.814 369 V HA -0.081 4.040 4.120 0.001 0.000 0.307 369 V C 0.142 176.078 176.094 -0.263 0.000 1.089 369 V CA 0.781 62.811 62.300 -0.450 0.000 1.212 369 V CB 0.516 31.871 31.823 -0.780 0.000 0.912 369 V HN 0.756 nan 8.190 nan 0.000 0.497 370 N N 5.178 123.679 118.700 -0.332 0.000 3.044 370 N HA 0.320 5.060 4.740 0.001 0.000 0.254 370 N C 1.075 176.498 175.510 -0.145 0.000 1.253 370 N CA -0.599 52.365 53.050 -0.143 0.000 0.944 370 N CB 0.233 38.687 38.487 -0.055 0.000 1.217 370 N HN 0.671 nan 8.380 nan 0.000 0.498 371 R N 0.600 121.012 120.500 -0.148 0.000 2.103 371 R HA -0.158 4.183 4.340 0.001 0.000 0.242 371 R C 0.806 177.056 176.300 -0.083 0.000 1.142 371 R CA 1.497 57.516 56.100 -0.135 0.000 0.960 371 R CB -0.094 30.151 30.300 -0.093 0.000 0.858 371 R HN 0.525 nan 8.270 nan 0.000 0.439 372 D N -0.321 120.059 120.400 -0.033 0.000 2.106 372 D HA -0.207 4.434 4.640 0.001 0.000 0.191 372 D C 1.833 178.141 176.300 0.013 0.000 0.997 372 D CA 1.608 55.607 54.000 -0.001 0.000 0.834 372 D CB -0.439 40.376 40.800 0.024 0.000 0.956 372 D HN 0.348 nan 8.370 nan 0.000 0.448 373 H N 0.218 119.264 119.070 -0.039 0.000 2.326 373 H HA 0.037 4.593 4.556 0.001 0.000 0.301 373 H C 2.259 177.577 175.328 -0.016 0.000 1.081 373 H CA 1.103 57.146 56.048 -0.007 0.000 1.334 373 H CB -0.466 29.310 29.762 0.024 0.000 1.385 373 H HN 0.033 nan 8.280 nan 0.000 0.504 374 L N -0.277 120.843 121.223 -0.173 0.000 2.012 374 L HA -0.215 4.125 4.340 0.001 0.000 0.210 374 L C 2.514 179.225 176.870 -0.265 0.000 1.073 374 L CA 1.339 55.976 54.840 -0.339 0.000 0.748 374 L CB -0.413 41.410 42.059 -0.393 0.000 0.891 374 L HN 0.326 nan 8.230 nan 0.000 0.431 375 L N -0.849 120.268 121.223 -0.177 0.000 2.109 375 L HA -0.205 4.135 4.340 0.001 0.000 0.207 375 L C 2.197 179.024 176.870 -0.071 0.000 1.086 375 L CA 1.168 55.938 54.840 -0.118 0.000 0.760 375 L CB -0.505 41.509 42.059 -0.076 0.000 0.910 375 L HN 0.275 nan 8.230 nan 0.000 0.437 376 D N 0.097 120.457 120.400 -0.066 0.000 2.117 376 D HA -0.249 4.392 4.640 0.001 0.000 0.197 376 D C 2.111 178.449 176.300 0.063 0.000 0.987 376 D CA 1.180 55.198 54.000 0.030 0.000 0.829 376 D CB 0.187 40.987 40.800 0.001 0.000 0.961 376 D HN 0.266 nan 8.370 nan 0.000 0.460 377 E N -0.359 119.746 120.200 -0.160 0.000 2.047 377 E HA -0.154 4.196 4.350 0.001 0.000 0.191 377 E C 2.309 178.908 176.600 -0.002 0.000 0.987 377 E CA 0.615 56.943 56.400 -0.121 0.000 0.799 377 E CB -0.149 29.416 29.700 -0.224 0.000 0.752 377 E HN 0.327 nan 8.360 nan 0.000 0.449 378 L N 0.851 122.031 121.223 -0.072 0.000 2.079 378 L HA -0.207 4.134 4.340 0.001 0.000 0.210 378 L C 2.222 179.032 176.870 -0.101 0.000 1.081 378 L CA 1.536 56.314 54.840 -0.104 0.000 0.752 378 L CB -0.269 41.694 42.059 -0.160 0.000 0.896 378 L HN 0.191 nan 8.230 nan 0.000 0.433 379 D N -1.303 119.102 120.400 0.008 0.000 2.378 379 D HA -0.150 4.491 4.640 0.001 0.000 0.222 379 D C 1.236 177.626 176.300 0.151 0.000 0.980 379 D CA 0.884 54.938 54.000 0.090 0.000 0.907 379 D CB 0.148 41.013 40.800 0.108 0.000 0.899 379 D HN 0.393 nan 8.370 nan 0.000 0.527 380 H N -1.290 117.860 119.070 0.133 0.000 2.592 380 H HA 0.382 4.938 4.556 0.001 0.000 0.279 380 H C -0.085 175.334 175.328 0.150 0.000 1.089 380 H CA -0.169 55.976 56.048 0.162 0.000 1.150 380 H CB 0.371 30.179 29.762 0.077 0.000 1.575 380 H HN -0.025 nan 8.280 nan 0.000 0.547 381 N N -0.111 118.703 118.700 0.190 0.000 2.642 381 N HA -0.017 4.724 4.740 0.001 0.000 0.308 381 N C -0.143 175.403 175.510 0.059 0.000 1.914 381 N CA -0.023 53.093 53.050 0.111 0.000 0.893 381 N CB 0.115 38.629 38.487 0.046 0.000 1.322 381 N HN 0.346 nan 8.380 nan 0.000 0.490 382 W N 1.128 122.420 121.300 -0.013 0.000 2.468 382 W HA -0.039 4.622 4.660 0.001 0.000 0.262 382 W C 1.669 178.164 176.519 -0.039 0.000 1.241 382 W CA 0.406 57.733 57.345 -0.031 0.000 1.232 382 W CB 0.134 29.566 29.460 -0.047 0.000 1.124 382 W HN 0.233 nan 8.180 nan 0.000 0.597 383 E N -0.134 120.155 120.200 0.148 0.000 2.267 383 E HA -0.196 4.155 4.350 0.001 0.000 0.197 383 E C 2.230 178.844 176.600 0.024 0.000 0.998 383 E CA 1.665 58.102 56.400 0.063 0.000 0.830 383 E CB -0.732 28.993 29.700 0.043 0.000 0.751 383 E HN 0.282 nan 8.360 nan 0.000 0.491 384 V N -1.514 118.411 119.914 0.018 0.000 2.913 384 V HA -0.097 4.024 4.120 0.001 0.000 0.260 384 V C 1.648 177.724 176.094 -0.030 0.000 1.098 384 V CA 1.172 63.484 62.300 0.020 0.000 1.121 384 V CB -0.588 31.262 31.823 0.044 0.000 0.714 384 V HN 0.219 nan 8.190 nan 0.000 0.487 385 L N 0.422 121.593 121.223 -0.087 0.000 2.610 385 L HA 0.212 4.553 4.340 0.001 0.000 0.232 385 L C 2.768 179.547 176.870 -0.152 0.000 1.149 385 L CA 0.680 55.393 54.840 -0.211 0.000 0.872 385 L CB -0.687 41.300 42.059 -0.119 0.000 0.992 385 L HN 0.412 nan 8.230 nan 0.000 0.447 386 A N 0.470 123.239 122.820 -0.085 0.000 1.933 386 A HA -0.245 4.075 4.320 0.001 0.000 0.218 386 A C 2.283 179.834 177.584 -0.056 0.000 1.175 386 A CA 1.780 53.770 52.037 -0.080 0.000 0.628 386 A CB -0.304 18.652 19.000 -0.074 0.000 0.814 386 A HN 0.510 nan 8.150 nan 0.000 0.444 387 E N 0.015 120.190 120.200 -0.041 0.000 2.023 387 E HA -0.167 4.184 4.350 0.001 0.000 0.196 387 E C -0.537 176.057 176.600 -0.011 0.000 1.003 387 E CA 1.572 57.978 56.400 0.010 0.000 0.809 387 E CB -0.642 29.120 29.700 0.103 0.000 0.755 387 E HN 0.483 nan 8.360 nan 0.000 0.449 388 P HA -0.131 nan 4.420 nan 0.000 0.217 388 P C 1.625 178.896 177.300 -0.048 0.000 1.150 388 P CA 1.231 64.253 63.100 -0.128 0.000 0.832 388 P CB -0.129 31.278 31.700 -0.488 0.000 0.787 389 I N -0.006 120.533 120.570 -0.053 0.000 2.179 389 I HA -0.236 3.935 4.170 0.001 0.000 0.242 389 I C 2.974 179.140 176.117 0.081 0.000 1.088 389 I CA 1.440 62.764 61.300 0.039 0.000 1.357 389 I CB -0.784 37.267 38.000 0.084 0.000 1.051 389 I HN 0.008 nan 8.210 nan 0.000 0.409 390 Q N 0.666 120.503 119.800 0.062 0.000 2.084 390 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 390 Q C 2.124 178.169 176.000 0.076 0.000 0.978 390 Q CA 2.307 58.156 55.803 0.076 0.000 0.844 390 Q CB -0.141 28.626 28.738 0.049 0.000 0.898 390 Q HN 0.449 nan 8.270 nan 0.000 0.426 391 T N 0.483 115.078 114.554 0.067 0.000 2.821 391 T HA -0.066 4.284 4.350 0.001 0.000 0.267 391 T C 1.962 176.720 174.700 0.095 0.000 1.046 391 T CA 1.227 63.370 62.100 0.072 0.000 1.139 391 T CB -0.120 68.792 68.868 0.074 0.000 0.871 391 T HN 0.085 nan 8.240 nan 0.000 0.454 392 V N 1.553 121.536 119.914 0.115 0.000 2.307 392 V HA -0.162 3.959 4.120 0.001 0.000 0.245 392 V C 2.476 178.717 176.094 0.246 0.000 1.045 392 V CA 1.600 64.013 62.300 0.188 0.000 1.024 392 V CB -0.601 31.308 31.823 0.142 0.000 0.651 392 V HN 0.473 nan 8.190 nan 0.000 0.449 393 M N -0.611 119.085 119.600 0.161 0.000 2.106 393 M HA -0.252 4.229 4.480 0.001 0.000 0.259 393 M C 2.428 178.815 176.300 0.146 0.000 1.068 393 M CA 2.027 57.416 55.300 0.148 0.000 1.100 393 M CB -0.517 32.153 32.600 0.116 0.000 1.351 393 M HN 0.181 nan 8.290 nan 0.000 0.404 394 R N 0.268 120.833 120.500 0.107 0.000 2.081 394 R HA -0.159 4.182 4.340 0.001 0.000 0.235 394 R C 2.314 178.633 176.300 0.033 0.000 1.131 394 R CA 1.607 57.746 56.100 0.065 0.000 0.960 394 R CB -0.208 30.121 30.300 0.048 0.000 0.856 394 R HN 0.287 nan 8.270 nan 0.000 0.436 395 R N -0.536 119.979 120.500 0.025 0.000 2.091 395 R HA -0.180 4.160 4.340 0.001 0.000 0.238 395 R C 0.847 176.971 176.300 -0.293 0.000 1.136 395 R CA 1.732 57.747 56.100 -0.142 0.000 0.959 395 R CB -0.207 29.971 30.300 -0.203 0.000 0.856 395 R HN 0.313 nan 8.270 nan 0.000 0.437 396 Y N -0.238 120.068 120.300 0.010 0.000 2.495 396 Y HA 0.280 4.831 4.550 0.001 0.000 0.293 396 Y C 1.278 177.180 175.900 0.003 0.000 1.186 396 Y CA 0.395 58.498 58.100 0.005 0.000 1.266 396 Y CB 0.612 39.073 38.460 0.001 0.000 1.101 396 Y HN 0.407 nan 8.280 nan 0.000 0.517 397 G N 0.847 109.691 108.800 0.073 0.000 2.168 397 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 397 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 397 G C 0.172 175.108 174.900 0.060 0.000 0.997 397 G CA -0.013 45.118 45.100 0.052 0.000 0.708 397 G HN 0.394 nan 8.290 nan 0.000 0.520 398 I N 1.529 122.146 120.570 0.078 0.000 2.533 398 I HA 0.459 4.630 4.170 0.001 0.000 0.284 398 I C 1.183 177.329 176.117 0.048 0.000 1.109 398 I CA 0.457 61.790 61.300 0.055 0.000 1.412 398 I CB 0.426 38.457 38.000 0.051 0.000 1.396 398 I HN 0.445 nan 8.210 nan 0.000 0.543 399 E N 4.922 125.144 120.200 0.035 0.000 2.398 399 E HA 0.380 4.730 4.350 0.001 0.000 0.263 399 E C 0.878 177.504 176.600 0.042 0.000 1.046 399 E CA 0.003 56.423 56.400 0.034 0.000 0.908 399 E CB 0.318 30.033 29.700 0.025 0.000 0.963 399 E HN 0.757 nan 8.360 nan 0.000 0.431 400 K N 1.561 121.986 120.400 0.042 0.000 3.257 400 K HA -0.146 4.175 4.320 0.001 0.000 0.270 400 K C -0.870 175.770 176.600 0.067 0.000 0.984 400 K CA 1.455 57.771 56.287 0.048 0.000 0.739 400 K CB -2.676 29.850 32.500 0.044 0.000 1.351 400 K HN 0.674 nan 8.250 nan 0.000 0.463 401 P HA -0.218 nan 4.420 nan 0.000 0.213 401 P C 1.652 179.000 177.300 0.079 0.000 1.170 401 P CA 2.575 65.732 63.100 0.094 0.000 0.889 401 P CB -0.275 31.475 31.700 0.083 0.000 0.782 402 Y N 0.105 120.437 120.300 0.053 0.000 2.241 402 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 402 Y C 2.828 178.744 175.900 0.028 0.000 1.166 402 Y CA 2.781 60.902 58.100 0.034 0.000 1.203 402 Y CB -1.973 36.504 38.460 0.028 0.000 0.977 402 Y HN 0.231 nan 8.280 nan 0.000 0.529 403 E N 0.506 120.728 120.200 0.038 0.000 2.046 403 E HA -0.180 4.171 4.350 0.001 0.000 0.190 403 E C 1.973 178.598 176.600 0.042 0.000 0.982 403 E CA 1.070 57.490 56.400 0.034 0.000 0.800 403 E CB -0.688 29.034 29.700 0.037 0.000 0.756 403 E HN 0.801 nan 8.360 nan 0.000 0.449 404 K N -0.346 120.104 120.400 0.083 0.000 2.209 404 K HA 0.014 4.335 4.320 0.001 0.000 0.204 404 K C 2.047 178.659 176.600 0.020 0.000 1.048 404 K CA 0.997 57.368 56.287 0.140 0.000 0.940 404 K CB 0.012 32.693 32.500 0.302 0.000 0.729 404 K HN 0.184 nan 8.250 nan 0.000 0.451 405 L N 0.871 122.071 121.223 -0.039 0.000 2.130 405 L HA -0.075 4.266 4.340 0.001 0.000 0.200 405 L C 2.818 179.616 176.870 -0.121 0.000 1.075 405 L CA 1.709 56.440 54.840 -0.182 0.000 0.768 405 L CB -1.272 40.716 42.059 -0.118 0.000 0.933 405 L HN 0.099 nan 8.230 nan 0.000 0.451 406 K N 0.521 120.889 120.400 -0.053 0.000 2.074 406 K HA -0.221 4.100 4.320 0.001 0.000 0.209 406 K C 2.093 178.671 176.600 -0.037 0.000 1.048 406 K CA 2.000 58.266 56.287 -0.035 0.000 0.926 406 K CB -1.416 31.077 32.500 -0.011 0.000 0.713 406 K HN 0.520 nan 8.250 nan 0.000 0.444 407 E N -0.245 119.937 120.200 -0.030 0.000 2.028 407 E HA 0.401 4.752 4.350 0.001 0.000 0.191 407 E C 1.731 178.306 176.600 -0.041 0.000 0.988 407 E CA 1.530 57.918 56.400 -0.020 0.000 0.799 407 E CB -1.132 28.571 29.700 0.004 0.000 0.755 407 E HN 1.105 nan 8.360 nan 0.000 0.447 415 D N 4.161 124.483 120.400 -0.130 0.000 2.539 415 D HA 0.768 5.408 4.640 0.001 0.000 0.280 415 D C 1.306 177.260 176.300 -0.577 0.000 1.208 415 D CA 0.394 54.197 54.000 -0.330 0.000 1.088 415 D CB 1.458 42.064 40.800 -0.323 0.000 1.149 415 D HN 1.219 nan 8.370 nan 0.000 0.596 416 A N -0.519 121.620 122.820 -1.135 0.000 1.845 416 A HA -0.072 4.249 4.320 0.001 0.000 0.215 416 A C 2.318 179.572 177.584 -0.549 0.000 1.195 416 A CA 3.188 54.434 52.037 -1.318 0.000 0.616 416 A CB -1.818 16.234 19.000 -1.580 0.000 0.832 416 A HN 0.749 nan 8.150 nan 0.000 0.443 417 E N -0.788 119.174 120.200 -0.395 0.000 2.070 417 E HA -0.108 4.242 4.350 0.001 0.000 0.197 417 E C 2.408 178.924 176.600 -0.141 0.000 1.004 417 E CA 2.265 58.536 56.400 -0.214 0.000 0.805 417 E CB -1.818 27.780 29.700 -0.169 0.000 0.744 417 E HN 0.776 nan 8.360 nan 0.000 0.451 418 G N 0.246 108.960 108.800 -0.142 0.000 2.511 418 G HA2 -0.280 3.681 3.960 0.001 0.000 0.216 418 G HA3 -0.280 3.681 3.960 0.001 0.000 0.216 418 G C 1.790 176.683 174.900 -0.011 0.000 1.218 418 G CA 1.899 46.960 45.100 -0.065 0.000 0.788 418 G HN 0.410 nan 8.290 nan 0.000 0.560 419 M N 1.261 120.843 119.600 -0.031 0.000 2.195 419 M HA -0.085 4.396 4.480 0.001 0.000 0.260 419 M C 2.886 179.240 176.300 0.090 0.000 1.066 419 M CA 2.007 57.339 55.300 0.054 0.000 1.089 419 M CB -1.339 31.323 32.600 0.104 0.000 1.377 419 M HN 0.455 nan 8.290 nan 0.000 0.411 420 K N 0.229 120.634 120.400 0.008 0.000 2.155 420 K HA -0.020 4.301 4.320 0.001 0.000 0.203 420 K C 2.110 178.722 176.600 0.021 0.000 1.052 420 K CA 1.784 58.076 56.287 0.008 0.000 0.948 420 K CB -1.542 30.928 32.500 -0.050 0.000 0.728 420 K HN 0.598 nan 8.250 nan 0.000 0.448 421 Q N -0.368 119.449 119.800 0.028 0.000 2.049 421 Q HA 0.084 4.424 4.340 0.001 0.000 0.198 421 Q C 2.124 178.159 176.000 0.058 0.000 0.971 421 Q CA 1.580 57.399 55.803 0.027 0.000 0.833 421 Q CB -0.842 27.910 28.738 0.025 0.000 0.896 421 Q HN 0.721 nan 8.270 nan 0.000 0.434 422 F N 1.006 120.938 119.950 -0.031 0.000 2.043 422 F HA -0.188 4.340 4.527 0.001 0.000 0.297 422 F C 2.182 177.969 175.800 -0.022 0.000 1.121 422 F CA 2.034 60.021 58.000 -0.022 0.000 1.199 422 F CB -0.314 38.677 39.000 -0.015 0.000 0.968 422 F HN 0.271 nan 8.300 nan 0.000 0.478 423 I N 0.124 120.745 120.570 0.086 0.000 2.151 423 I HA -0.361 3.810 4.170 0.001 0.000 0.243 423 I C 2.082 178.136 176.117 -0.105 0.000 1.080 423 I CA 1.768 63.057 61.300 -0.018 0.000 1.339 423 I CB -0.718 37.312 38.000 0.050 0.000 1.039 423 I HN 0.130 nan 8.210 nan 0.000 0.409 424 D N 0.899 121.256 120.400 -0.071 0.000 2.190 424 D HA -0.136 4.505 4.640 0.001 0.000 0.200 424 D C 1.935 178.166 176.300 -0.116 0.000 0.992 424 D CA 1.468 55.421 54.000 -0.079 0.000 0.854 424 D CB -0.354 40.414 40.800 -0.053 0.000 0.936 424 D HN 0.425 nan 8.370 nan 0.000 0.462 425 G N -0.439 108.259 108.800 -0.169 0.000 3.262 425 G HA2 0.224 4.185 3.960 0.001 0.000 0.228 425 G HA3 0.224 4.185 3.960 0.001 0.000 0.228 425 G C 0.411 175.162 174.900 -0.248 0.000 1.197 425 G CA -0.233 44.752 45.100 -0.193 0.000 0.819 425 G HN 0.147 nan 8.290 nan 0.000 0.531 426 L N 0.636 121.712 121.223 -0.244 0.000 2.343 426 L HA 0.542 4.883 4.340 0.001 0.000 0.275 426 L C 0.729 177.511 176.870 -0.146 0.000 1.056 426 L CA -0.980 53.725 54.840 -0.225 0.000 0.804 426 L CB 1.901 43.828 42.059 -0.220 0.000 1.203 426 L HN 0.031 nan 8.230 nan 0.000 0.440 427 A N 5.260 128.011 122.820 -0.115 0.000 3.037 427 A HA 0.562 4.882 4.320 0.001 0.000 0.272 427 A C -0.303 177.224 177.584 -0.095 0.000 1.723 427 A CA -0.053 51.934 52.037 -0.083 0.000 1.413 427 A CB -0.768 18.201 19.000 -0.051 0.000 1.112 427 A HN 0.560 nan 8.150 nan 0.000 0.606 428 L N 1.653 122.791 121.223 -0.141 0.000 2.350 428 L HA 0.534 4.875 4.340 0.001 0.000 0.260 428 L C -2.188 174.557 176.870 -0.208 0.000 1.015 428 L CA -2.361 52.336 54.840 -0.238 0.000 0.821 428 L CB 2.635 44.516 42.059 -0.298 0.000 1.370 428 L HN 0.285 nan 8.230 nan 0.000 0.416 429 P HA 0.123 nan 4.420 nan 0.000 0.271 429 P C 0.404 177.623 177.300 -0.136 0.000 1.218 429 P CA 0.012 63.020 63.100 -0.154 0.000 0.780 429 P CB 0.844 32.463 31.700 -0.135 0.000 0.901 430 E N 2.314 122.462 120.200 -0.086 0.000 2.086 430 E HA -0.305 4.046 4.350 0.001 0.000 0.200 430 E C 2.135 178.697 176.600 -0.063 0.000 1.012 430 E CA 2.735 59.095 56.400 -0.067 0.000 0.812 430 E CB -1.802 27.871 29.700 -0.045 0.000 0.743 430 E HN 0.704 nan 8.360 nan 0.000 0.453 431 E N 1.031 121.198 120.200 -0.055 0.000 2.097 431 E HA -0.284 4.067 4.350 0.001 0.000 0.196 431 E C 2.026 178.597 176.600 -0.049 0.000 1.000 431 E CA 1.644 58.021 56.400 -0.039 0.000 0.804 431 E CB -0.551 29.136 29.700 -0.022 0.000 0.740 431 E HN 0.664 nan 8.360 nan 0.000 0.454 432 E N -0.091 120.049 120.200 -0.101 0.000 2.158 432 E HA -0.035 4.316 4.350 0.001 0.000 0.191 432 E C 2.145 178.687 176.600 -0.096 0.000 0.982 432 E CA 0.928 57.255 56.400 -0.121 0.000 0.823 432 E CB -0.071 29.449 29.700 -0.299 0.000 0.766 432 E HN 0.582 nan 8.360 nan 0.000 0.468 433 K N 0.780 121.119 120.400 -0.102 0.000 2.057 433 K HA -0.046 4.275 4.320 0.001 0.000 0.206 433 K C 2.175 178.753 176.600 -0.036 0.000 1.050 433 K CA 1.099 57.343 56.287 -0.071 0.000 0.935 433 K CB -0.102 32.353 32.500 -0.075 0.000 0.715 433 K HN 0.016 nan 8.250 nan 0.000 0.439 434 A N 1.550 124.351 122.820 -0.031 0.000 1.877 434 A HA -0.208 4.113 4.320 0.001 0.000 0.216 434 A C 2.117 179.702 177.584 0.001 0.000 1.186 434 A CA 1.582 53.612 52.037 -0.012 0.000 0.620 434 A CB -0.498 18.495 19.000 -0.011 0.000 0.822 434 A HN 0.204 nan 8.150 nan 0.000 0.443 435 R N -0.617 119.882 120.500 -0.002 0.000 2.105 435 R HA -0.076 4.265 4.340 0.001 0.000 0.239 435 R C 1.994 178.303 176.300 0.015 0.000 1.135 435 R CA 1.575 57.682 56.100 0.012 0.000 0.967 435 R CB -0.370 29.940 30.300 0.016 0.000 0.861 435 R HN 0.566 nan 8.270 nan 0.000 0.442 436 L N -0.068 121.158 121.223 0.006 0.000 2.109 436 L HA -0.100 4.240 4.340 0.001 0.000 0.207 436 L C 2.857 179.747 176.870 0.033 0.000 1.086 436 L CA 1.619 56.465 54.840 0.010 0.000 0.760 436 L CB -0.484 41.579 42.059 0.007 0.000 0.910 436 L HN 0.259 nan 8.230 nan 0.000 0.437 437 K N 0.235 120.656 120.400 0.034 0.000 2.365 437 K HA 0.127 4.448 4.320 0.001 0.000 0.199 437 K C 1.930 178.573 176.600 0.071 0.000 1.045 437 K CA 1.146 57.465 56.287 0.053 0.000 0.962 437 K CB -0.767 31.749 32.500 0.027 0.000 0.759 437 K HN 0.432 nan 8.250 nan 0.000 0.469 438 A N 0.807 123.659 122.820 0.053 0.000 2.132 438 A HA 0.306 4.626 4.320 0.001 0.000 0.213 438 A C 1.439 179.059 177.584 0.060 0.000 1.154 438 A CA 0.540 52.610 52.037 0.054 0.000 0.753 438 A CB -0.469 18.552 19.000 0.036 0.000 0.826 438 A HN 0.736 nan 8.150 nan 0.000 0.469 439 M N 0.078 119.708 119.600 0.051 0.000 2.288 439 M HA 0.564 5.045 4.480 0.001 0.000 0.334 439 M C -0.064 176.228 176.300 -0.014 0.000 1.150 439 M CA -0.033 55.278 55.300 0.017 0.000 1.118 439 M CB 0.927 33.519 32.600 -0.013 0.000 1.501 439 M HN 0.162 nan 8.290 nan 0.000 0.462 440 T N -1.741 112.731 114.554 -0.138 0.000 2.883 440 T HA 0.547 4.898 4.350 0.001 0.000 0.296 440 T C -2.614 171.806 174.700 -0.468 0.000 1.117 440 T CA -1.668 60.148 62.100 -0.473 0.000 1.006 440 T CB 1.907 70.584 68.868 -0.319 0.000 1.191 440 T HN 0.394 nan 8.240 nan 0.000 0.508 441 P HA -0.034 nan 4.420 nan 0.000 0.215 441 P C 1.707 178.869 177.300 -0.230 0.000 1.153 441 P CA 1.785 64.633 63.100 -0.420 0.000 0.853 441 P CB -0.281 31.088 31.700 -0.552 0.000 0.788 442 A N 0.434 123.101 122.820 -0.256 0.000 1.978 442 A HA -0.221 4.099 4.320 0.001 0.000 0.220 442 A C 1.899 179.421 177.584 -0.103 0.000 1.170 442 A CA 1.995 53.938 52.037 -0.158 0.000 0.636 442 A CB -1.568 17.352 19.000 -0.134 0.000 0.810 442 A HN 0.466 nan 8.150 nan 0.000 0.448 443 N N -3.105 115.547 118.700 -0.079 0.000 2.236 443 N HA 0.011 4.751 4.740 0.001 0.000 0.196 443 N C 0.431 175.957 175.510 0.027 0.000 1.114 443 N CA -0.294 52.738 53.050 -0.029 0.000 0.859 443 N CB -0.059 38.420 38.487 -0.015 0.000 0.982 443 N HN 0.529 nan 8.380 nan 0.000 0.493 444 Y N 2.763 122.991 120.300 -0.120 0.000 2.830 444 Y HA 0.233 4.784 4.550 0.001 0.000 0.371 444 Y C 0.950 176.802 175.900 -0.080 0.000 1.246 444 Y CA -0.756 57.289 58.100 -0.093 0.000 1.890 444 Y CB -0.161 38.232 38.460 -0.111 0.000 1.995 444 Y HN 0.227 nan 8.280 nan 0.000 0.430 445 I N -0.601 119.842 120.570 -0.212 0.000 3.974 445 I HA 0.490 4.661 4.170 0.001 0.000 0.334 445 I C 1.219 177.195 176.117 -0.236 0.000 1.437 445 I CA 0.113 61.269 61.300 -0.240 0.000 1.113 445 I CB -0.263 37.655 38.000 -0.137 0.000 1.063 445 I HN 0.557 nan 8.210 nan 0.000 0.400 446 G N 2.866 111.510 108.800 -0.261 0.000 2.634 446 G HA2 -0.406 3.555 3.960 0.001 0.000 0.309 446 G HA3 -0.406 3.555 3.960 0.001 0.000 0.309 446 G C 0.712 175.556 174.900 -0.093 0.000 1.265 446 G CA 0.790 45.788 45.100 -0.171 0.000 0.998 446 G HN 0.553 nan 8.290 nan 0.000 0.551 447 R N 1.292 121.745 120.500 -0.078 0.000 2.356 447 R HA 0.469 4.809 4.340 0.001 0.000 0.234 447 R C 2.733 179.003 176.300 -0.050 0.000 0.929 447 R CA 1.347 57.418 56.100 -0.048 0.000 1.084 447 R CB -0.637 29.641 30.300 -0.036 0.000 1.105 447 R HN 0.774 nan 8.270 nan 0.000 0.515 448 A N 1.340 124.118 122.820 -0.069 0.000 1.881 448 A HA -0.250 4.071 4.320 0.001 0.000 0.219 448 A C 1.906 179.467 177.584 -0.039 0.000 1.215 448 A CA 1.704 53.704 52.037 -0.061 0.000 0.648 448 A CB -0.526 18.428 19.000 -0.076 0.000 0.832 448 A HN 0.391 nan 8.150 nan 0.000 0.455 449 I N -0.845 119.705 120.570 -0.032 0.000 2.179 449 I HA -0.230 3.940 4.170 0.001 0.000 0.242 449 I C 2.581 178.693 176.117 -0.009 0.000 1.088 449 I CA 1.852 63.141 61.300 -0.018 0.000 1.357 449 I CB -0.810 37.181 38.000 -0.015 0.000 1.051 449 I HN 0.291 nan 8.210 nan 0.000 0.409 450 T N 0.889 115.439 114.554 -0.006 0.000 2.833 450 T HA -0.121 4.230 4.350 0.001 0.000 0.269 450 T C 1.963 176.672 174.700 0.014 0.000 1.054 450 T CA 1.121 63.227 62.100 0.010 0.000 1.135 450 T CB -0.092 68.784 68.868 0.013 0.000 0.869 450 T HN 0.185 nan 8.240 nan 0.000 0.466 451 M N 0.769 120.367 119.600 -0.005 0.000 2.117 451 M HA -0.054 4.426 4.480 0.001 0.000 0.262 451 M C 2.476 178.768 176.300 -0.013 0.000 1.065 451 M CA 1.161 56.452 55.300 -0.015 0.000 1.114 451 M CB -1.272 31.300 32.600 -0.048 0.000 1.361 451 M HN 0.152 nan 8.290 nan 0.000 0.408 452 V N 0.861 120.767 119.914 -0.013 0.000 2.295 452 V HA -0.262 3.859 4.120 0.001 0.000 0.246 452 V C 1.909 177.997 176.094 -0.010 0.000 1.049 452 V CA 1.903 64.198 62.300 -0.009 0.000 1.024 452 V CB -0.780 31.041 31.823 -0.003 0.000 0.648 452 V HN 0.358 nan 8.190 nan 0.000 0.447 453 D N -0.121 120.275 120.400 -0.007 0.000 2.218 453 D HA -0.151 4.489 4.640 0.001 0.000 0.204 453 D C 2.070 178.344 176.300 -0.043 0.000 0.976 453 D CA 1.082 55.070 54.000 -0.020 0.000 0.853 453 D CB -0.144 40.656 40.800 -0.000 0.000 0.939 453 D HN 0.585 nan 8.370 nan 0.000 0.481 454 E N -0.092 120.122 120.200 0.024 0.000 2.442 454 E HA -0.032 4.319 4.350 0.001 0.000 0.195 454 E C 1.875 178.552 176.600 0.128 0.000 1.030 454 E CA -0.295 56.168 56.400 0.105 0.000 0.869 454 E CB 0.154 29.997 29.700 0.239 0.000 0.857 454 E HN 0.087 nan 8.360 nan 0.000 0.505 455 L N 2.756 124.018 121.223 0.066 0.000 2.021 455 L HA -0.282 4.059 4.340 0.001 0.000 0.215 455 L C 2.244 179.198 176.870 0.139 0.000 1.074 455 L CA 2.118 57.022 54.840 0.107 0.000 0.760 455 L CB -0.449 41.635 42.059 0.042 0.000 0.889 455 L HN 0.023 nan 8.230 nan 0.000 0.433 456 K N -1.980 118.405 120.400 -0.026 0.000 2.286 456 K HA -0.246 4.075 4.320 0.001 0.000 0.203 456 K C 1.662 178.245 176.600 -0.029 0.000 1.045 456 K CA 2.191 58.437 56.287 -0.068 0.000 0.935 456 K CB -0.818 31.576 32.500 -0.177 0.000 0.737 456 K HN 0.583 nan 8.250 nan 0.000 0.460 457 H N -0.860 118.268 119.070 0.096 0.000 2.535 457 H HA 0.037 4.594 4.556 0.001 0.000 0.273 457 H C 1.149 176.409 175.328 -0.114 0.000 0.983 457 H CA 0.547 56.584 56.048 -0.018 0.000 1.238 457 H CB 0.137 29.848 29.762 -0.085 0.000 1.412 457 H HN 0.365 nan 8.280 nan 0.000 0.562 458 H N -0.613 118.520 119.070 0.105 0.000 2.663 458 H HA 0.053 4.609 4.556 0.001 0.000 0.319 458 H C 0.792 176.102 175.328 -0.030 0.000 1.063 458 H CA 0.669 56.727 56.048 0.016 0.000 1.393 458 H CB -0.460 29.305 29.762 0.004 0.000 1.550 458 H HN 0.288 nan 8.280 nan 0.000 0.689 459 H N 0.000 119.187 119.070 0.195 0.000 2.539 459 H HA 0.000 4.557 4.556 0.001 0.000 0.296 459 H CA 0.000 56.082 56.048 0.057 0.000 1.023 459 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496