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 2yrf_1_A DATA FIRST_RESID 10 DATA SEQUENCE SVEWKETAIT ILNQQKLPDE TEYLELTTKE DVFDAIVTLK VRGAPAIGIT DATA SEQUENCE AAFGLALAAK DIETDNVTEF RRRLEDIKQY LNSSRPTAIN LSWALERLSH DATA SEQUENCE SVENAISVNE AKTNLVHEAI QIQVEDEETC RLIGQNALQL FKKGDRIMTI DATA SEQUENCE CNAGSIATSR YGTALAPFYL AKQKDLGLHI YACETRPVLQ GSRLTAWELM DATA SEQUENCE QGGIDVTLIT DSMAAHTMKE KQISAVIVGA DRIAKNGDTA NKIGTYGLAI DATA SEQUENCE LANAFDIPFF VAAPLSTFDT KVKCGADIPI EERDPEEVRQ ISGVRTAPSN DATA SEQUENCE VPVFNPAFDI TPHDLISGII TEKGIMTGNY EEEIEQLFKG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.718 174.600 0.197 0.000 1.055 10 S CA 0.000 58.313 58.200 0.188 0.000 1.107 10 S CB 0.000 63.282 63.200 0.136 0.000 0.593 11 V N 2.413 122.451 119.914 0.207 0.000 2.444 11 V HA 0.876 4.926 4.120 -0.117 0.000 0.294 11 V C -0.970 175.287 176.094 0.271 0.000 1.022 11 V CA -0.172 62.277 62.300 0.250 0.000 0.850 11 V CB 1.507 33.497 31.823 0.277 0.000 0.992 11 V HN 0.388 nan 8.190 nan 0.000 0.426 12 E N 3.677 124.019 120.200 0.237 0.000 2.275 12 E HA 0.373 4.653 4.350 -0.117 0.000 0.270 12 E C -1.682 174.973 176.600 0.093 0.000 0.882 12 E CA -0.516 55.988 56.400 0.173 0.000 0.758 12 E CB 1.756 31.514 29.700 0.096 0.000 1.195 12 E HN 0.670 nan 8.360 nan 0.000 0.419 13 W N 5.080 126.235 121.300 -0.241 0.000 2.433 13 W HA 0.565 5.200 4.660 -0.041 0.000 0.315 13 W C -1.167 175.172 176.519 -0.301 0.000 1.087 13 W CA -0.692 56.341 57.345 -0.520 0.000 1.205 13 W CB 1.199 29.779 29.460 -1.467 0.000 1.288 13 W HN 0.344 nan 8.180 nan 0.000 0.504 14 K N 3.811 123.627 120.400 -0.974 0.000 2.394 14 K HA 0.095 4.345 4.320 -0.117 0.000 0.260 14 K C 0.824 176.648 176.600 -1.294 0.000 0.967 14 K CA -0.336 55.490 56.287 -0.769 0.000 0.855 14 K CB 1.399 33.624 32.500 -0.459 0.000 1.101 14 K HN 0.513 nan 8.250 nan 0.000 0.433 15 E N 0.197 119.902 120.200 -0.824 0.000 2.483 15 E HA -0.235 4.045 4.350 -0.117 0.000 0.205 15 E C 0.186 176.528 176.600 -0.430 0.000 1.075 15 E CA 1.809 57.952 56.400 -0.429 0.000 0.889 15 E CB -0.389 29.357 29.700 0.076 0.000 0.816 15 E HN 0.590 nan 8.360 nan 0.000 0.567 16 T N -2.492 111.751 114.554 -0.518 0.000 2.978 16 T HA 0.591 4.871 4.350 -0.117 0.000 0.248 16 T C 0.574 175.050 174.700 -0.373 0.000 1.018 16 T CA 0.028 61.933 62.100 -0.325 0.000 1.026 16 T CB 0.712 69.450 68.868 -0.215 0.000 1.032 16 T HN 0.359 nan 8.240 nan 0.000 0.485 17 A N 0.687 123.178 122.820 -0.549 0.000 2.540 17 A HA 0.722 4.972 4.320 -0.117 0.000 0.291 17 A C -2.075 175.216 177.584 -0.489 0.000 1.083 17 A CA -1.025 50.761 52.037 -0.419 0.000 0.650 17 A CB 0.535 19.406 19.000 -0.215 0.000 1.292 17 A HN 0.277 nan 8.150 nan 0.000 0.435 18 I N 1.021 121.456 120.570 -0.224 0.000 2.389 18 I HA 0.432 4.532 4.170 -0.117 0.000 0.288 18 I C -0.329 175.785 176.117 -0.004 0.000 0.999 18 I CA -0.379 60.870 61.300 -0.085 0.000 1.129 18 I CB 2.108 40.181 38.000 0.122 0.000 1.288 18 I HN 0.502 nan 8.210 nan 0.000 0.444 19 T N 7.449 122.011 114.554 0.013 0.000 2.743 19 T HA 0.570 4.850 4.350 -0.117 0.000 0.292 19 T C -0.121 174.679 174.700 0.167 0.000 0.972 19 T CA -0.315 61.832 62.100 0.078 0.000 0.967 19 T CB 0.515 69.406 68.868 0.039 0.000 0.926 19 T HN 0.489 nan 8.240 nan 0.000 0.459 20 I N 1.373 122.047 120.570 0.173 0.000 2.603 20 I HA 0.704 4.804 4.170 -0.117 0.000 0.300 20 I C -0.711 175.465 176.117 0.099 0.000 1.017 20 I CA -1.549 59.846 61.300 0.160 0.000 1.098 20 I CB 1.360 39.423 38.000 0.105 0.000 1.279 20 I HN 0.314 nan 8.210 nan 0.000 0.437 21 L N 4.857 126.082 121.223 0.003 0.000 2.361 21 L HA 0.270 4.540 4.340 -0.117 0.000 0.278 21 L C 0.232 176.967 176.870 -0.224 0.000 1.113 21 L CA 0.390 55.024 54.840 -0.343 0.000 0.849 21 L CB 0.207 42.093 42.059 -0.289 0.000 1.155 21 L HN 0.820 nan 8.230 nan 0.000 0.452 22 N N 4.056 122.601 118.700 -0.259 0.000 2.406 22 N HA -0.011 4.659 4.740 -0.117 0.000 0.269 22 N C 0.510 175.907 175.510 -0.188 0.000 1.210 22 N CA -0.070 52.882 53.050 -0.164 0.000 0.966 22 N CB 0.405 38.809 38.487 -0.137 0.000 1.293 22 N HN 0.773 nan 8.380 nan 0.000 0.491 23 Q N 1.581 121.293 119.800 -0.147 0.000 2.439 23 Q HA -0.186 4.084 4.340 -0.117 0.000 0.211 23 Q C 1.391 177.302 176.000 -0.147 0.000 0.978 23 Q CA 1.062 56.770 55.803 -0.159 0.000 0.897 23 Q CB 0.192 28.872 28.738 -0.098 0.000 0.956 23 Q HN 0.747 nan 8.270 nan 0.000 0.483 24 Q N 0.360 120.090 119.800 -0.117 0.000 2.084 24 Q HA -0.138 4.132 4.340 -0.117 0.000 0.202 24 Q C 1.886 177.814 176.000 -0.119 0.000 0.978 24 Q CA 0.862 56.606 55.803 -0.098 0.000 0.844 24 Q CB 0.045 28.740 28.738 -0.072 0.000 0.898 24 Q HN 0.229 nan 8.270 nan 0.000 0.426 25 K N 0.695 121.009 120.400 -0.143 0.000 2.097 25 K HA -0.044 4.206 4.320 -0.117 0.000 0.205 25 K C 1.032 177.512 176.600 -0.200 0.000 1.050 25 K CA 0.444 56.640 56.287 -0.152 0.000 0.938 25 K CB -0.436 31.972 32.500 -0.153 0.000 0.718 25 K HN 0.178 nan 8.250 nan 0.000 0.442 26 L N 2.737 123.781 121.223 -0.299 0.000 2.516 26 L HA -0.052 4.219 4.340 -0.117 0.000 0.288 26 L C -1.240 175.473 176.870 -0.262 0.000 1.246 26 L CA -0.621 53.961 54.840 -0.430 0.000 0.844 26 L CB -0.016 41.619 42.059 -0.706 0.000 1.106 26 L HN 0.051 nan 8.230 nan 0.000 0.509 27 P HA -0.003 nan 4.420 nan 0.000 0.257 27 P C 0.207 177.428 177.300 -0.132 0.000 1.325 27 P CA 0.253 63.204 63.100 -0.248 0.000 0.850 27 P CB 0.551 32.246 31.700 -0.009 0.000 1.324 28 D N 0.929 121.257 120.400 -0.121 0.000 2.144 28 D HA -0.022 4.548 4.640 -0.117 0.000 0.207 28 D C 0.561 176.821 176.300 -0.066 0.000 0.970 28 D CA 1.169 55.130 54.000 -0.064 0.000 0.853 28 D CB 0.338 41.106 40.800 -0.053 0.000 1.007 28 D HN 0.319 nan 8.370 nan 0.000 0.469 29 E N -1.021 119.114 120.200 -0.108 0.000 2.312 29 E HA 0.428 4.708 4.350 -0.117 0.000 0.267 29 E C -0.914 175.593 176.600 -0.155 0.000 0.894 29 E CA -0.706 55.640 56.400 -0.090 0.000 0.773 29 E CB 1.606 31.267 29.700 -0.065 0.000 1.241 29 E HN -0.055 nan 8.360 nan 0.000 0.432 30 T N -0.959 113.532 114.554 -0.105 0.000 3.281 30 T HA 0.253 4.533 4.350 -0.117 0.000 0.359 30 T C -0.157 174.431 174.700 -0.185 0.000 1.459 30 T CA -0.756 61.243 62.100 -0.169 0.000 1.114 30 T CB 0.301 69.167 68.868 -0.004 0.000 1.162 30 T HN 0.527 nan 8.240 nan 0.000 0.665 31 E N 2.528 122.567 120.200 -0.268 0.000 2.248 31 E HA 0.439 4.719 4.350 -0.117 0.000 0.272 31 E C -1.375 174.984 176.600 -0.401 0.000 1.008 31 E CA -0.920 55.365 56.400 -0.191 0.000 0.856 31 E CB 0.951 30.579 29.700 -0.120 0.000 1.120 31 E HN 0.602 nan 8.360 nan 0.000 0.397 32 Y N 2.172 122.467 120.300 -0.009 0.000 2.425 32 Y HA 0.345 4.832 4.550 -0.104 0.000 0.344 32 Y C -0.629 175.268 175.900 -0.004 0.000 0.969 32 Y CA -0.996 57.102 58.100 -0.002 0.000 1.052 32 Y CB 1.471 39.932 38.460 0.003 0.000 1.215 32 Y HN 0.348 nan 8.280 nan 0.000 0.451 33 L N 2.419 123.712 121.223 0.117 0.000 2.342 33 L HA 0.452 4.722 4.340 -0.117 0.000 0.271 33 L C -0.189 176.725 176.870 0.073 0.000 1.008 33 L CA -1.046 53.837 54.840 0.072 0.000 0.818 33 L CB 1.882 43.964 42.059 0.038 0.000 1.296 33 L HN 0.678 nan 8.230 nan 0.000 0.427 34 E N 2.093 122.318 120.200 0.041 0.000 2.079 34 E HA 0.278 4.558 4.350 -0.117 0.000 0.252 34 E C -1.008 175.597 176.600 0.008 0.000 0.992 34 E CA -0.790 55.617 56.400 0.012 0.000 0.829 34 E CB 0.850 30.544 29.700 -0.011 0.000 1.158 34 E HN 0.261 nan 8.360 nan 0.000 0.435 35 L N 2.132 123.369 121.223 0.023 0.000 2.410 35 L HA 0.091 4.361 4.340 -0.117 0.000 0.273 35 L C 1.172 178.048 176.870 0.011 0.000 1.144 35 L CA 0.914 55.777 54.840 0.040 0.000 0.863 35 L CB 0.986 43.092 42.059 0.078 0.000 1.140 35 L HN 0.367 nan 8.230 nan 0.000 0.463 36 T N -0.494 114.069 114.554 0.015 0.000 3.009 36 T HA 0.110 4.390 4.350 -0.117 0.000 0.267 36 T C 0.550 175.263 174.700 0.022 0.000 0.942 36 T CA 0.058 62.153 62.100 -0.009 0.000 0.883 36 T CB 0.470 69.320 68.868 -0.031 0.000 1.192 36 T HN 0.535 nan 8.240 nan 0.000 0.524 37 T N 1.853 116.437 114.554 0.050 0.000 2.885 37 T HA 0.304 4.584 4.350 -0.117 0.000 0.285 37 T C 1.096 175.862 174.700 0.109 0.000 1.019 37 T CA -0.751 61.384 62.100 0.059 0.000 1.010 37 T CB 1.796 70.689 68.868 0.042 0.000 1.022 37 T HN 0.247 nan 8.240 nan 0.000 0.466 38 K N 1.672 122.137 120.400 0.108 0.000 2.442 38 K HA -0.085 4.165 4.320 -0.117 0.000 0.198 38 K C 0.766 177.549 176.600 0.305 0.000 1.044 38 K CA 1.638 58.035 56.287 0.183 0.000 0.948 38 K CB 0.124 32.695 32.500 0.119 0.000 0.762 38 K HN 0.430 nan 8.250 nan 0.000 0.472 39 E N 0.794 121.125 120.200 0.218 0.000 2.364 39 E HA -0.022 4.258 4.350 -0.117 0.000 0.196 39 E C 0.930 177.688 176.600 0.264 0.000 0.990 39 E CA 0.537 57.111 56.400 0.290 0.000 0.886 39 E CB 0.279 30.054 29.700 0.124 0.000 0.866 39 E HN 0.328 nan 8.360 nan 0.000 0.493 40 D N -0.215 120.295 120.400 0.183 0.000 2.277 40 D HA -0.061 4.509 4.640 -0.117 0.000 0.208 40 D C 1.582 177.974 176.300 0.154 0.000 0.962 40 D CA 0.592 54.677 54.000 0.142 0.000 0.865 40 D CB 0.331 41.189 40.800 0.097 0.000 0.939 40 D HN 0.075 nan 8.370 nan 0.000 0.510 41 V N 0.127 120.158 119.914 0.195 0.000 2.575 41 V HA -0.058 3.992 4.120 -0.117 0.000 0.242 41 V C 2.028 178.214 176.094 0.153 0.000 1.045 41 V CA 0.421 62.823 62.300 0.170 0.000 1.065 41 V CB -0.618 31.322 31.823 0.195 0.000 0.717 41 V HN 0.022 nan 8.190 nan 0.000 0.467 42 F N 2.247 122.249 119.950 0.087 0.000 2.065 42 F HA -0.275 4.180 4.527 -0.119 0.000 0.298 42 F C 2.455 178.249 175.800 -0.010 0.000 1.112 42 F CA 2.428 60.413 58.000 -0.024 0.000 1.212 42 F CB -0.320 38.642 39.000 -0.063 0.000 0.975 42 F HN 0.299 nan 8.300 nan 0.000 0.476 43 D N 0.420 120.984 120.400 0.274 0.000 2.097 43 D HA -0.221 4.349 4.640 -0.117 0.000 0.195 43 D C 2.147 178.473 176.300 0.042 0.000 0.989 43 D CA 1.495 55.592 54.000 0.162 0.000 0.827 43 D CB -0.405 40.502 40.800 0.178 0.000 0.966 43 D HN 0.372 nan 8.370 nan 0.000 0.456 44 A N 0.531 123.380 122.820 0.048 0.000 2.032 44 A HA -0.128 4.122 4.320 -0.117 0.000 0.221 44 A C 2.537 180.112 177.584 -0.016 0.000 1.165 44 A CA 1.089 53.140 52.037 0.023 0.000 0.645 44 A CB -0.520 18.509 19.000 0.048 0.000 0.807 44 A HN 0.425 nan 8.150 nan 0.000 0.453 45 I N -1.078 119.452 120.570 -0.067 0.000 2.364 45 I HA -0.114 3.986 4.170 -0.117 0.000 0.241 45 I C 2.270 178.307 176.117 -0.134 0.000 1.082 45 I CA 0.748 61.984 61.300 -0.107 0.000 1.401 45 I CB -0.318 37.582 38.000 -0.167 0.000 1.126 45 I HN 0.131 nan 8.210 nan 0.000 0.429 46 V N 0.466 120.247 119.914 -0.222 0.000 2.380 46 V HA -0.290 3.760 4.120 -0.117 0.000 0.251 46 V C 2.212 178.265 176.094 -0.067 0.000 1.063 46 V CA 2.332 64.532 62.300 -0.167 0.000 1.055 46 V CB -1.218 30.505 31.823 -0.168 0.000 0.657 46 V HN 0.449 nan 8.190 nan 0.000 0.455 47 T N -0.125 114.403 114.554 -0.043 0.000 3.160 47 T HA 0.114 4.394 4.350 -0.117 0.000 0.257 47 T C 0.990 175.675 174.700 -0.025 0.000 1.147 47 T CA 0.293 62.382 62.100 -0.018 0.000 1.064 47 T CB -0.108 68.762 68.868 0.002 0.000 0.949 47 T HN 0.190 nan 8.240 nan 0.000 0.526 48 L N -0.021 121.184 121.223 -0.031 0.000 4.496 48 L HA -0.237 4.033 4.340 -0.117 0.000 0.419 48 L C 1.495 178.347 176.870 -0.029 0.000 1.139 48 L CA 0.829 55.652 54.840 -0.027 0.000 0.975 48 L CB -1.620 40.419 42.059 -0.033 0.000 2.099 48 L HN 0.310 nan 8.230 nan 0.000 0.818 49 K N -0.964 119.422 120.400 -0.024 0.000 2.209 49 K HA 0.068 4.318 4.320 -0.117 0.000 0.204 49 K C 0.935 177.520 176.600 -0.025 0.000 1.048 49 K CA 1.347 57.617 56.287 -0.030 0.000 0.940 49 K CB 0.455 32.947 32.500 -0.014 0.000 0.729 49 K HN 0.249 nan 8.250 nan 0.000 0.451 50 V N 1.954 121.865 119.914 -0.005 0.000 2.577 50 V HA 0.386 4.436 4.120 -0.117 0.000 0.303 50 V C -1.675 174.428 176.094 0.016 0.000 1.042 50 V CA -0.839 61.469 62.300 0.014 0.000 0.872 50 V CB 1.505 33.352 31.823 0.042 0.000 0.998 50 V HN 0.320 nan 8.190 nan 0.000 0.423 51 R N 4.074 124.589 120.500 0.024 0.000 2.799 51 R HA 0.982 5.252 4.340 -0.117 0.000 0.270 51 R C -0.215 176.117 176.300 0.053 0.000 1.010 51 R CA -0.565 55.556 56.100 0.036 0.000 0.916 51 R CB 1.225 31.541 30.300 0.026 0.000 1.228 51 R HN 1.854 nan 8.270 nan 0.000 0.469 52 G N -0.226 108.614 108.800 0.066 0.000 3.306 52 G HA2 0.424 4.314 3.960 -0.117 0.000 0.672 52 G HA3 0.424 4.314 3.960 -0.117 0.000 0.672 52 G C 0.543 175.479 174.900 0.059 0.000 1.212 52 G CA 0.002 45.143 45.100 0.069 0.000 1.150 52 G HN 1.044 nan 8.290 nan 0.000 0.509 53 A N 4.336 127.187 122.820 0.051 0.000 1.899 53 A HA -0.190 4.060 4.320 -0.117 0.000 0.230 53 A C 1.085 178.690 177.584 0.035 0.000 1.593 53 A CA 3.160 55.211 52.037 0.022 0.000 0.728 53 A CB -1.276 17.715 19.000 -0.016 0.000 0.848 53 A HN 0.729 nan 8.150 nan 0.000 0.490 54 P HA -0.116 nan 4.420 nan 0.000 0.213 54 P C 1.709 179.056 177.300 0.078 0.000 1.170 54 P CA 2.105 65.238 63.100 0.055 0.000 0.889 54 P CB -0.403 31.321 31.700 0.039 0.000 0.782 55 A N 0.174 123.039 122.820 0.076 0.000 1.927 55 A HA -0.208 4.042 4.320 -0.117 0.000 0.220 55 A C 2.451 180.083 177.584 0.080 0.000 1.185 55 A CA 1.929 54.018 52.037 0.086 0.000 0.639 55 A CB -1.793 17.260 19.000 0.089 0.000 0.820 55 A HN 0.153 nan 8.150 nan 0.000 0.451 56 I N -0.673 119.938 120.570 0.067 0.000 2.226 56 I HA -0.204 3.896 4.170 -0.117 0.000 0.245 56 I C 2.685 178.837 176.117 0.059 0.000 1.100 56 I CA 1.094 62.427 61.300 0.055 0.000 1.374 56 I CB -0.597 37.426 38.000 0.038 0.000 1.057 56 I HN 0.422 nan 8.210 nan 0.000 0.413 57 G N 1.095 109.944 108.800 0.083 0.000 2.421 57 G HA2 -0.196 3.694 3.960 -0.117 0.000 0.216 57 G HA3 -0.196 3.694 3.960 -0.117 0.000 0.216 57 G C 1.690 176.621 174.900 0.052 0.000 1.171 57 G CA 0.548 45.716 45.100 0.114 0.000 0.775 57 G HN 0.286 nan 8.290 nan 0.000 0.543 58 I N 1.592 122.184 120.570 0.037 0.000 2.163 58 I HA -0.231 3.869 4.170 -0.117 0.000 0.243 58 I C 3.218 179.279 176.117 -0.093 0.000 1.085 58 I CA 1.935 63.189 61.300 -0.076 0.000 1.347 58 I CB -0.451 37.539 38.000 -0.016 0.000 1.044 58 I HN 0.336 nan 8.210 nan 0.000 0.408 59 T N -1.055 113.538 114.554 0.065 0.000 2.904 59 T HA -0.009 4.271 4.350 -0.117 0.000 0.267 59 T C 1.967 176.748 174.700 0.135 0.000 1.059 59 T CA 0.783 62.986 62.100 0.172 0.000 1.137 59 T CB -0.464 68.506 68.868 0.170 0.000 0.879 59 T HN 0.347 nan 8.240 nan 0.000 0.467 60 A N 2.038 124.897 122.820 0.065 0.000 1.908 60 A HA 0.255 4.506 4.320 -0.117 0.000 0.218 60 A C 2.812 180.422 177.584 0.042 0.000 1.181 60 A CA 1.952 54.022 52.037 0.056 0.000 0.627 60 A CB -1.420 17.598 19.000 0.029 0.000 0.818 60 A HN 0.717 nan 8.150 nan 0.000 0.445 61 A N -1.089 121.703 122.820 -0.046 0.000 1.855 61 A HA 0.025 4.275 4.320 -0.117 0.000 0.215 61 A C 1.852 179.406 177.584 -0.051 0.000 1.191 61 A CA 1.531 53.493 52.037 -0.125 0.000 0.613 61 A CB -0.779 18.043 19.000 -0.297 0.000 0.829 61 A HN 0.429 nan 8.150 nan 0.000 0.442 62 F N 0.821 120.766 119.950 -0.009 0.000 2.408 62 F HA -0.010 4.472 4.527 -0.074 0.000 0.300 62 F C 2.455 178.396 175.800 0.234 0.000 1.090 62 F CA 0.258 58.258 58.000 0.000 0.000 1.427 62 F CB -1.104 38.060 39.000 0.274 0.000 1.070 62 F HN 0.260 nan 8.300 nan 0.000 0.549 63 G N -0.347 108.659 108.800 0.344 0.000 2.414 63 G HA2 -0.201 3.689 3.960 -0.117 0.000 0.215 63 G HA3 -0.201 3.689 3.960 -0.117 0.000 0.215 63 G C 1.687 176.726 174.900 0.231 0.000 1.188 63 G CA 0.508 45.781 45.100 0.288 0.000 0.783 63 G HN 0.264 nan 8.290 nan 0.000 0.537 64 L N 1.499 122.819 121.223 0.161 0.000 2.056 64 L HA 0.214 4.484 4.340 -0.117 0.000 0.207 64 L C 3.107 180.054 176.870 0.128 0.000 1.078 64 L CA 1.813 56.724 54.840 0.120 0.000 0.749 64 L CB -0.910 41.195 42.059 0.077 0.000 0.901 64 L HN 0.259 nan 8.230 nan 0.000 0.433 65 A N -1.131 121.761 122.820 0.120 0.000 2.024 65 A HA -0.191 4.059 4.320 -0.117 0.000 0.220 65 A C 2.305 180.049 177.584 0.266 0.000 1.164 65 A CA 1.957 54.046 52.037 0.088 0.000 0.643 65 A CB -0.583 18.343 19.000 -0.124 0.000 0.806 65 A HN 0.480 nan 8.150 nan 0.000 0.451 66 L N -1.567 119.903 121.223 0.412 0.000 2.189 66 L HA 0.103 4.373 4.340 -0.117 0.000 0.199 66 L C 2.753 179.746 176.870 0.205 0.000 1.074 66 L CA 1.169 56.276 54.840 0.445 0.000 0.783 66 L CB -0.611 41.715 42.059 0.445 0.000 0.955 66 L HN 0.377 nan 8.230 nan 0.000 0.460 67 A N -0.094 122.819 122.820 0.156 0.000 2.186 67 A HA -0.130 4.120 4.320 -0.117 0.000 0.219 67 A C 2.218 179.810 177.584 0.014 0.000 1.159 67 A CA 1.494 53.574 52.037 0.071 0.000 0.680 67 A CB -0.519 18.521 19.000 0.066 0.000 0.787 67 A HN 0.545 nan 8.150 nan 0.000 0.467 68 A N -0.089 122.751 122.820 0.034 0.000 1.930 68 A HA -0.017 4.233 4.320 -0.117 0.000 0.215 68 A C 2.034 179.611 177.584 -0.012 0.000 1.176 68 A CA 1.385 53.395 52.037 -0.045 0.000 0.632 68 A CB -0.274 18.749 19.000 0.038 0.000 0.819 68 A HN 0.504 nan 8.150 nan 0.000 0.445 69 K N -0.271 120.170 120.400 0.069 0.000 2.147 69 K HA -0.160 4.090 4.320 -0.117 0.000 0.205 69 K C 1.352 177.967 176.600 0.025 0.000 1.049 69 K CA 1.386 57.716 56.287 0.072 0.000 0.936 69 K CB -0.185 32.372 32.500 0.095 0.000 0.722 69 K HN 0.352 nan 8.250 nan 0.000 0.446 70 D N 1.197 121.601 120.400 0.007 0.000 2.351 70 D HA -0.069 4.501 4.640 -0.117 0.000 0.216 70 D C 0.263 176.534 176.300 -0.048 0.000 0.968 70 D CA 0.304 54.295 54.000 -0.016 0.000 0.899 70 D CB -0.101 40.689 40.800 -0.017 0.000 0.907 70 D HN 0.281 nan 8.370 nan 0.000 0.514 71 I N -0.605 119.911 120.570 -0.089 0.000 2.396 71 I HA 0.298 4.398 4.170 -0.117 0.000 0.289 71 I C -0.108 175.963 176.117 -0.075 0.000 1.056 71 I CA -0.745 60.469 61.300 -0.144 0.000 1.365 71 I CB 1.009 38.798 38.000 -0.350 0.000 1.407 71 I HN -0.303 nan 8.210 nan 0.000 0.509 72 E N 5.464 125.634 120.200 -0.051 0.000 2.174 72 E HA 0.640 4.920 4.350 -0.117 0.000 0.282 72 E C -0.358 176.247 176.600 0.008 0.000 0.992 72 E CA -0.056 56.338 56.400 -0.010 0.000 0.803 72 E CB 1.049 30.742 29.700 -0.011 0.000 1.090 72 E HN 0.905 nan 8.360 nan 0.000 0.396 73 T N 3.055 117.634 114.554 0.041 0.000 2.722 73 T HA 0.028 4.308 4.350 -0.117 0.000 0.266 73 T C -1.218 173.536 174.700 0.090 0.000 1.806 73 T CA -0.182 61.953 62.100 0.057 0.000 0.998 73 T CB -0.659 68.241 68.868 0.053 0.000 2.150 73 T HN 0.468 nan 8.240 nan 0.000 0.501 74 D N 0.790 121.234 120.400 0.073 0.000 2.500 74 D HA 0.218 4.788 4.640 -0.117 0.000 0.218 74 D C 0.495 176.830 176.300 0.058 0.000 1.140 74 D CA -0.058 53.980 54.000 0.065 0.000 0.830 74 D CB 0.129 40.952 40.800 0.038 0.000 1.055 74 D HN 0.504 nan 8.370 nan 0.000 0.512 75 N N 1.277 120.019 118.700 0.070 0.000 2.401 75 N HA 0.051 4.721 4.740 -0.117 0.000 0.255 75 N C 1.239 176.800 175.510 0.086 0.000 1.110 75 N CA -0.227 52.858 53.050 0.058 0.000 0.949 75 N CB 1.321 39.839 38.487 0.051 0.000 1.110 75 N HN -0.248 nan 8.380 nan 0.000 0.490 76 V N 3.590 123.519 119.914 0.026 0.000 2.407 76 V HA -0.230 3.820 4.120 -0.117 0.000 0.248 76 V C 1.752 177.865 176.094 0.030 0.000 1.055 76 V CA 2.163 64.443 62.300 -0.032 0.000 1.049 76 V CB -0.392 31.366 31.823 -0.107 0.000 0.662 76 V HN 0.831 nan 8.190 nan 0.000 0.455 77 T N -0.711 113.863 114.554 0.033 0.000 2.821 77 T HA -0.142 4.139 4.350 -0.117 0.000 0.267 77 T C 1.851 176.600 174.700 0.082 0.000 1.046 77 T CA 1.377 63.502 62.100 0.043 0.000 1.139 77 T CB -0.212 68.671 68.868 0.024 0.000 0.871 77 T HN 0.410 nan 8.240 nan 0.000 0.454 78 E N 0.633 120.889 120.200 0.094 0.000 2.046 78 E HA 0.023 4.303 4.350 -0.117 0.000 0.190 78 E C 1.823 178.511 176.600 0.147 0.000 0.982 78 E CA 0.408 56.864 56.400 0.093 0.000 0.800 78 E CB -0.521 29.220 29.700 0.067 0.000 0.756 78 E HN 0.470 nan 8.360 nan 0.000 0.449 79 F N 2.439 122.388 119.950 -0.002 0.000 2.087 79 F HA -0.250 4.205 4.527 -0.119 0.000 0.299 79 F C 2.000 177.801 175.800 0.001 0.000 1.100 79 F CA 1.792 59.793 58.000 0.001 0.000 1.226 79 F CB -0.233 38.767 39.000 -0.000 0.000 0.983 79 F HN -0.077 nan 8.300 nan 0.000 0.479 80 R N -0.303 120.514 120.500 0.529 0.000 2.285 80 R HA -0.100 4.171 4.340 -0.117 0.000 0.213 80 R C 2.274 178.666 176.300 0.155 0.000 1.068 80 R CA 0.961 57.268 56.100 0.345 0.000 1.004 80 R CB -0.306 30.102 30.300 0.179 0.000 0.873 80 R HN 0.328 nan 8.270 nan 0.000 0.467 81 R N 0.631 121.194 120.500 0.106 0.000 2.066 81 R HA 0.025 4.295 4.340 -0.117 0.000 0.224 81 R C 2.191 178.504 176.300 0.022 0.000 1.122 81 R CA 0.788 56.920 56.100 0.052 0.000 0.974 81 R CB 0.093 30.417 30.300 0.039 0.000 0.871 81 R HN -0.067 nan 8.270 nan 0.000 0.435 82 R N 0.596 121.091 120.500 -0.009 0.000 2.062 82 R HA -0.111 4.159 4.340 -0.117 0.000 0.231 82 R C 2.279 178.541 176.300 -0.064 0.000 1.136 82 R CA 1.320 57.385 56.100 -0.059 0.000 0.948 82 R CB -1.037 29.191 30.300 -0.120 0.000 0.845 82 R HN 0.263 nan 8.270 nan 0.000 0.430 83 L N 1.964 123.132 121.223 -0.093 0.000 2.103 83 L HA -0.220 4.050 4.340 -0.117 0.000 0.215 83 L C 2.171 179.055 176.870 0.025 0.000 1.080 83 L CA 1.896 56.704 54.840 -0.053 0.000 0.764 83 L CB -0.319 41.776 42.059 0.060 0.000 0.890 83 L HN 0.148 nan 8.230 nan 0.000 0.435 84 E N -0.479 119.746 120.200 0.042 0.000 2.152 84 E HA -0.182 4.098 4.350 -0.117 0.000 0.192 84 E C 1.814 178.446 176.600 0.052 0.000 0.983 84 E CA 1.186 57.617 56.400 0.052 0.000 0.818 84 E CB -0.119 29.612 29.700 0.051 0.000 0.758 84 E HN 0.622 nan 8.360 nan 0.000 0.467 85 D N 0.422 120.842 120.400 0.034 0.000 2.144 85 D HA -0.094 4.476 4.640 -0.117 0.000 0.200 85 D C 2.083 178.428 176.300 0.075 0.000 0.978 85 D CA 0.613 54.637 54.000 0.039 0.000 0.833 85 D CB -0.187 40.613 40.800 -0.000 0.000 0.961 85 D HN 0.237 nan 8.370 nan 0.000 0.470 86 I N 0.767 121.371 120.570 0.057 0.000 2.202 86 I HA -0.239 3.861 4.170 -0.117 0.000 0.242 86 I C 2.441 178.673 176.117 0.192 0.000 1.091 86 I CA 0.960 62.328 61.300 0.113 0.000 1.368 86 I CB -0.244 37.790 38.000 0.057 0.000 1.058 86 I HN -0.033 nan 8.210 nan 0.000 0.410 87 K N 0.906 121.381 120.400 0.125 0.000 2.063 87 K HA -0.273 3.977 4.320 -0.117 0.000 0.208 87 K C 2.295 178.968 176.600 0.121 0.000 1.048 87 K CA 1.600 57.954 56.287 0.111 0.000 0.928 87 K CB -0.182 32.362 32.500 0.074 0.000 0.713 87 K HN 0.245 nan 8.250 nan 0.000 0.442 88 Q N 0.062 119.938 119.800 0.126 0.000 2.224 88 Q HA -0.203 4.067 4.340 -0.117 0.000 0.203 88 Q C 1.737 177.843 176.000 0.177 0.000 0.970 88 Q CA 1.324 57.200 55.803 0.122 0.000 0.865 88 Q CB -0.260 28.539 28.738 0.101 0.000 0.922 88 Q HN 0.532 nan 8.270 nan 0.000 0.445 89 Y N 0.674 121.036 120.300 0.103 0.000 2.153 89 Y HA -0.139 4.340 4.550 -0.119 0.000 0.289 89 Y C 1.955 178.046 175.900 0.319 0.000 1.127 89 Y CA 1.269 59.466 58.100 0.162 0.000 1.131 89 Y CB -0.401 38.108 38.460 0.081 0.000 0.995 89 Y HN 0.093 nan 8.280 nan 0.000 0.505 90 L N 1.103 122.460 121.223 0.223 0.000 2.131 90 L HA -0.217 4.053 4.340 -0.117 0.000 0.210 90 L C 2.293 179.156 176.870 -0.011 0.000 1.092 90 L CA 1.812 56.709 54.840 0.095 0.000 0.759 90 L CB -1.089 41.060 42.059 0.150 0.000 0.903 90 L HN 0.398 nan 8.230 nan 0.000 0.435 91 N N -0.921 117.803 118.700 0.041 0.000 2.244 91 N HA -0.162 4.508 4.740 -0.117 0.000 0.183 91 N C 1.821 177.326 175.510 -0.007 0.000 1.016 91 N CA 1.080 54.139 53.050 0.014 0.000 0.866 91 N CB 0.189 38.701 38.487 0.041 0.000 0.980 91 N HN 0.419 nan 8.380 nan 0.000 0.430 92 S N -0.632 115.087 115.700 0.032 0.000 2.555 92 S HA -0.026 4.374 4.470 -0.117 0.000 0.230 92 S C 1.871 176.456 174.600 -0.026 0.000 0.978 92 S CA 0.644 58.875 58.200 0.052 0.000 0.934 92 S CB 0.046 63.327 63.200 0.136 0.000 0.766 92 S HN 0.209 nan 8.310 nan 0.000 0.533 93 S N 1.927 117.483 115.700 -0.239 0.000 2.398 93 S HA -0.040 4.360 4.470 -0.117 0.000 0.220 93 S C 0.704 175.113 174.600 -0.318 0.000 1.038 93 S CA 0.748 58.564 58.200 -0.641 0.000 1.080 93 S CB -0.211 62.572 63.200 -0.696 0.000 1.039 93 S HN 0.708 nan 8.310 nan 0.000 0.419 94 R N 0.351 120.734 120.500 -0.194 0.000 2.574 94 R HA 0.379 4.649 4.340 -0.117 0.000 0.288 94 R C -2.134 174.128 176.300 -0.063 0.000 1.004 94 R CA -1.698 54.346 56.100 -0.094 0.000 0.895 94 R CB 2.227 32.487 30.300 -0.066 0.000 1.191 94 R HN 0.322 nan 8.270 nan 0.000 0.444 95 P HA -0.110 nan 4.420 nan 0.000 0.196 95 P C 1.129 178.352 177.300 -0.129 0.000 1.166 95 P CA 1.260 64.324 63.100 -0.061 0.000 0.854 95 P CB -0.395 31.284 31.700 -0.034 0.000 0.701 96 T N -0.696 113.744 114.554 -0.189 0.000 3.129 96 T HA -0.304 3.976 4.350 -0.117 0.000 0.235 96 T C 0.921 175.372 174.700 -0.415 0.000 1.049 96 T CA 1.811 63.674 62.100 -0.396 0.000 1.157 96 T CB -1.787 66.564 68.868 -0.862 0.000 0.788 96 T HN 0.502 nan 8.240 nan 0.000 0.519 97 A N 0.220 122.836 122.820 -0.340 0.000 2.310 97 A HA 0.689 4.939 4.320 -0.117 0.000 0.299 97 A C 1.258 178.774 177.584 -0.113 0.000 1.147 97 A CA -0.385 51.514 52.037 -0.230 0.000 0.818 97 A CB 0.528 19.428 19.000 -0.167 0.000 1.096 97 A HN 0.475 nan 8.150 nan 0.000 0.495 98 I N 1.435 121.956 120.570 -0.083 0.000 2.406 98 I HA -0.086 4.014 4.170 -0.117 0.000 0.249 98 I C 1.588 177.759 176.117 0.090 0.000 1.122 98 I CA 0.936 62.234 61.300 -0.003 0.000 1.431 98 I CB -0.751 37.244 38.000 -0.008 0.000 1.087 98 I HN 0.649 nan 8.210 nan 0.000 0.424 99 N N 1.142 119.873 118.700 0.053 0.000 2.242 99 N HA -0.236 4.434 4.740 -0.117 0.000 0.193 99 N C 1.597 177.255 175.510 0.247 0.000 1.000 99 N CA 1.467 54.618 53.050 0.168 0.000 0.885 99 N CB -0.345 38.180 38.487 0.063 0.000 0.988 99 N HN 0.351 nan 8.380 nan 0.000 0.444 100 L N 0.476 121.772 121.223 0.122 0.000 1.982 100 L HA -0.053 4.217 4.340 -0.117 0.000 0.206 100 L C 2.084 179.008 176.870 0.091 0.000 1.078 100 L CA 2.059 56.948 54.840 0.081 0.000 0.749 100 L CB -1.441 40.631 42.059 0.020 0.000 0.894 100 L HN 0.272 nan 8.230 nan 0.000 0.436 101 S N -1.695 114.055 115.700 0.083 0.000 2.447 101 S HA -0.239 4.161 4.470 -0.117 0.000 0.233 101 S C 1.848 176.511 174.600 0.105 0.000 1.006 101 S CA 0.910 59.153 58.200 0.071 0.000 0.957 101 S CB -1.492 61.741 63.200 0.055 0.000 0.773 101 S HN 0.688 nan 8.310 nan 0.000 0.507 102 W N 2.675 123.963 121.300 -0.020 0.000 2.381 102 W HA 0.120 4.709 4.660 -0.117 0.000 0.301 102 W C 2.363 178.871 176.519 -0.019 0.000 1.205 102 W CA 1.146 58.481 57.345 -0.017 0.000 1.285 102 W CB -0.589 28.865 29.460 -0.010 0.000 1.133 102 W HN 0.307 nan 8.180 nan 0.000 0.521 103 A N 0.315 123.023 122.820 -0.186 0.000 2.014 103 A HA -0.065 4.185 4.320 -0.117 0.000 0.218 103 A C 2.071 179.458 177.584 -0.327 0.000 1.163 103 A CA 1.448 53.177 52.037 -0.513 0.000 0.652 103 A CB -0.852 18.048 19.000 -0.166 0.000 0.808 103 A HN 0.411 nan 8.150 nan 0.000 0.449 104 L N -0.948 120.184 121.223 -0.152 0.000 2.056 104 L HA -0.152 4.118 4.340 -0.117 0.000 0.207 104 L C 2.653 179.461 176.870 -0.103 0.000 1.078 104 L CA 1.281 56.069 54.840 -0.087 0.000 0.749 104 L CB -0.443 41.607 42.059 -0.015 0.000 0.901 104 L HN 0.256 nan 8.230 nan 0.000 0.433 105 E N 0.110 120.237 120.200 -0.123 0.000 2.038 105 E HA -0.193 4.087 4.350 -0.117 0.000 0.195 105 E C 2.225 178.735 176.600 -0.151 0.000 1.000 105 E CA 0.970 57.311 56.400 -0.099 0.000 0.803 105 E CB -0.196 29.454 29.700 -0.083 0.000 0.750 105 E HN 0.118 nan 8.360 nan 0.000 0.448 106 R N 0.018 120.312 120.500 -0.343 0.000 2.159 106 R HA -0.207 4.063 4.340 -0.117 0.000 0.252 106 R C 2.366 178.566 176.300 -0.167 0.000 1.144 106 R CA 1.525 57.411 56.100 -0.357 0.000 0.961 106 R CB -0.699 29.225 30.300 -0.626 0.000 0.877 106 R HN 0.269 nan 8.270 nan 0.000 0.444 107 L N 0.159 121.289 121.223 -0.154 0.000 2.044 107 L HA -0.124 4.146 4.340 -0.117 0.000 0.205 107 L C 2.366 179.237 176.870 0.001 0.000 1.075 107 L CA 1.663 56.461 54.840 -0.068 0.000 0.747 107 L CB -0.742 41.276 42.059 -0.068 0.000 0.903 107 L HN 0.285 nan 8.230 nan 0.000 0.435 108 S N -1.820 113.888 115.700 0.014 0.000 2.595 108 S HA -0.194 4.206 4.470 -0.117 0.000 0.235 108 S C 1.711 176.341 174.600 0.050 0.000 0.974 108 S CA 0.717 58.943 58.200 0.044 0.000 0.942 108 S CB -0.549 62.678 63.200 0.045 0.000 0.766 108 S HN 0.512 nan 8.310 nan 0.000 0.536 109 H N 1.477 120.520 119.070 -0.045 0.000 2.681 109 H HA 0.221 4.707 4.556 -0.118 0.000 0.268 109 H C 1.834 177.135 175.328 -0.045 0.000 0.967 109 H CA 1.113 57.135 56.048 -0.042 0.000 1.233 109 H CB -0.156 29.574 29.762 -0.052 0.000 1.445 109 H HN 0.550 nan 8.280 nan 0.000 0.494 110 S N 0.854 116.625 115.700 0.118 0.000 2.595 110 S HA -0.038 4.362 4.470 -0.117 0.000 0.235 110 S C 1.181 175.763 174.600 -0.031 0.000 0.974 110 S CA 0.903 59.142 58.200 0.065 0.000 0.942 110 S CB -0.752 62.466 63.200 0.030 0.000 0.766 110 S HN 0.281 nan 8.310 nan 0.000 0.536 111 V N -3.100 116.767 119.914 -0.077 0.000 3.172 111 V HA 0.480 4.530 4.120 -0.117 0.000 0.343 111 V C 0.923 176.930 176.094 -0.145 0.000 1.429 111 V CA -0.368 61.864 62.300 -0.113 0.000 1.149 111 V CB -0.533 31.224 31.823 -0.109 0.000 1.106 111 V HN 0.259 nan 8.190 nan 0.000 0.526 112 E N 2.896 122.976 120.200 -0.199 0.000 2.478 112 E HA 0.032 4.312 4.350 -0.117 0.000 0.198 112 E C 0.766 177.270 176.600 -0.160 0.000 1.046 112 E CA 1.062 57.340 56.400 -0.202 0.000 0.870 112 E CB 0.159 29.659 29.700 -0.332 0.000 0.818 112 E HN 0.936 nan 8.360 nan 0.000 0.527 113 N N -0.552 118.059 118.700 -0.148 0.000 2.598 113 N HA 0.136 4.806 4.740 -0.117 0.000 0.295 113 N C -0.842 174.609 175.510 -0.098 0.000 1.729 113 N CA -0.236 52.749 53.050 -0.109 0.000 0.877 113 N CB 0.616 39.046 38.487 -0.095 0.000 1.405 113 N HN -0.117 nan 8.380 nan 0.000 0.491 114 A N 0.608 123.356 122.820 -0.120 0.000 2.327 114 A HA 0.465 4.715 4.320 -0.117 0.000 0.283 114 A C 1.094 178.611 177.584 -0.112 0.000 1.127 114 A CA -0.621 51.342 52.037 -0.124 0.000 0.810 114 A CB 0.737 19.627 19.000 -0.182 0.000 1.066 114 A HN 0.242 nan 8.150 nan 0.000 0.492 115 I N 2.013 122.530 120.570 -0.088 0.000 2.277 115 I HA -0.034 4.066 4.170 -0.117 0.000 0.243 115 I C 1.579 177.647 176.117 -0.081 0.000 1.094 115 I CA 2.211 63.468 61.300 -0.071 0.000 1.393 115 I CB -0.351 37.620 38.000 -0.048 0.000 1.078 115 I HN 0.747 nan 8.210 nan 0.000 0.417 116 S N -1.643 114.003 115.700 -0.090 0.000 2.618 116 S HA 0.433 4.833 4.470 -0.117 0.000 0.284 116 S C 0.856 175.357 174.600 -0.165 0.000 1.102 116 S CA 0.088 58.233 58.200 -0.091 0.000 0.984 116 S CB 0.959 64.126 63.200 -0.055 0.000 1.280 116 S HN 0.016 nan 8.310 nan 0.000 0.525 117 V N 1.460 121.296 119.914 -0.130 0.000 2.721 117 V HA 0.047 4.097 4.120 -0.117 0.000 0.236 117 V C 2.228 178.273 176.094 -0.082 0.000 1.116 117 V CA 0.650 62.835 62.300 -0.191 0.000 1.148 117 V CB -1.052 30.788 31.823 0.028 0.000 0.886 117 V HN 0.802 nan 8.190 nan 0.000 0.490 118 N N 1.274 119.974 118.700 -0.001 0.000 2.182 118 N HA -0.294 4.376 4.740 -0.117 0.000 0.192 118 N C 1.652 177.161 175.510 -0.002 0.000 1.007 118 N CA 2.068 55.133 53.050 0.024 0.000 0.873 118 N CB -0.096 38.403 38.487 0.020 0.000 0.998 118 N HN 0.829 nan 8.380 nan 0.000 0.436 119 E N 1.376 121.553 120.200 -0.039 0.000 2.033 119 E HA 0.018 4.298 4.350 -0.117 0.000 0.189 119 E C 2.114 178.678 176.600 -0.059 0.000 0.979 119 E CA 0.855 57.232 56.400 -0.039 0.000 0.802 119 E CB -0.359 29.315 29.700 -0.044 0.000 0.763 119 E HN 0.181 nan 8.360 nan 0.000 0.449 120 A N 1.344 124.082 122.820 -0.136 0.000 2.084 120 A HA -0.225 4.025 4.320 -0.117 0.000 0.221 120 A C 2.064 179.618 177.584 -0.049 0.000 1.161 120 A CA 1.856 53.778 52.037 -0.191 0.000 0.653 120 A CB -0.490 18.205 19.000 -0.508 0.000 0.802 120 A HN 0.249 nan 8.150 nan 0.000 0.457 121 K N -1.353 119.069 120.400 0.036 0.000 2.186 121 K HA -0.014 4.236 4.320 -0.117 0.000 0.202 121 K C 1.536 178.167 176.600 0.052 0.000 1.052 121 K CA 1.427 57.802 56.287 0.146 0.000 0.965 121 K CB -0.011 32.606 32.500 0.194 0.000 0.746 121 K HN 0.506 nan 8.250 nan 0.000 0.457 122 T N 0.278 114.829 114.554 -0.005 0.000 3.081 122 T HA 0.036 4.316 4.350 -0.117 0.000 0.255 122 T C 1.304 175.932 174.700 -0.122 0.000 1.113 122 T CA 0.486 62.531 62.100 -0.092 0.000 1.082 122 T CB -0.050 68.767 68.868 -0.086 0.000 0.939 122 T HN 0.247 nan 8.240 nan 0.000 0.506 123 N N 1.036 119.717 118.700 -0.032 0.000 2.092 123 N HA 0.088 4.758 4.740 -0.117 0.000 0.189 123 N C 1.704 177.216 175.510 0.004 0.000 1.040 123 N CA 0.654 53.709 53.050 0.008 0.000 0.845 123 N CB -0.149 38.332 38.487 -0.009 0.000 1.017 123 N HN 0.187 nan 8.380 nan 0.000 0.426 124 L N 0.868 122.092 121.223 0.000 0.000 2.021 124 L HA -0.231 4.039 4.340 -0.117 0.000 0.215 124 L C 2.296 179.129 176.870 -0.062 0.000 1.074 124 L CA 1.076 55.911 54.840 -0.008 0.000 0.760 124 L CB -0.702 41.383 42.059 0.044 0.000 0.889 124 L HN 0.109 nan 8.230 nan 0.000 0.433 125 V N -0.778 119.079 119.914 -0.095 0.000 2.261 125 V HA -0.340 3.710 4.120 -0.117 0.000 0.246 125 V C 2.296 178.331 176.094 -0.099 0.000 1.047 125 V CA 2.101 64.286 62.300 -0.191 0.000 1.015 125 V CB -0.871 30.824 31.823 -0.214 0.000 0.642 125 V HN 0.470 nan 8.190 nan 0.000 0.446 126 H N -0.737 118.300 119.070 -0.054 0.000 2.387 126 H HA -0.215 4.271 4.556 -0.117 0.000 0.299 126 H C 2.462 177.755 175.328 -0.058 0.000 1.099 126 H CA 1.508 57.535 56.048 -0.036 0.000 1.315 126 H CB 0.194 29.946 29.762 -0.016 0.000 1.380 126 H HN 0.371 nan 8.280 nan 0.000 0.513 127 E N 0.785 121.014 120.200 0.048 0.000 2.031 127 E HA -0.151 4.129 4.350 -0.117 0.000 0.193 127 E C 2.345 178.869 176.600 -0.126 0.000 0.994 127 E CA 1.264 57.637 56.400 -0.044 0.000 0.800 127 E CB -0.347 29.312 29.700 -0.068 0.000 0.752 127 E HN 0.441 nan 8.360 nan 0.000 0.447 128 A N 0.629 123.335 122.820 -0.190 0.000 1.883 128 A HA -0.161 4.089 4.320 -0.117 0.000 0.217 128 A C 2.373 179.701 177.584 -0.427 0.000 1.186 128 A CA 1.717 53.502 52.037 -0.420 0.000 0.624 128 A CB -0.815 17.880 19.000 -0.509 0.000 0.822 128 A HN 0.364 nan 8.150 nan 0.000 0.444 129 I N -0.161 120.381 120.570 -0.046 0.000 2.493 129 I HA -0.267 3.833 4.170 -0.117 0.000 0.254 129 I C 2.735 178.887 176.117 0.059 0.000 1.160 129 I CA 1.692 63.092 61.300 0.166 0.000 1.445 129 I CB -0.415 37.705 38.000 0.200 0.000 1.086 129 I HN 0.640 nan 8.210 nan 0.000 0.433 130 Q N 1.198 120.997 119.800 -0.001 0.000 2.212 130 Q HA -0.165 4.105 4.340 -0.117 0.000 0.199 130 Q C 2.411 178.401 176.000 -0.017 0.000 0.950 130 Q CA 0.905 56.707 55.803 -0.002 0.000 0.863 130 Q CB 0.080 28.812 28.738 -0.010 0.000 0.944 130 Q HN 0.388 nan 8.270 nan 0.000 0.465 131 I N 1.626 122.150 120.570 -0.077 0.000 2.226 131 I HA -0.278 3.822 4.170 -0.117 0.000 0.245 131 I C 2.280 178.402 176.117 0.009 0.000 1.100 131 I CA 1.746 63.021 61.300 -0.042 0.000 1.374 131 I CB -0.677 37.230 38.000 -0.155 0.000 1.057 131 I HN 0.490 nan 8.210 nan 0.000 0.413 132 Q N 0.100 119.872 119.800 -0.047 0.000 2.167 132 Q HA -0.127 4.143 4.340 -0.117 0.000 0.202 132 Q C 2.070 178.112 176.000 0.070 0.000 0.970 132 Q CA 1.855 57.671 55.803 0.021 0.000 0.855 132 Q CB 0.201 28.967 28.738 0.046 0.000 0.911 132 Q HN 0.489 nan 8.270 nan 0.000 0.438 133 V N 0.472 120.424 119.914 0.063 0.000 2.358 133 V HA -0.212 3.838 4.120 -0.117 0.000 0.246 133 V C 1.491 177.615 176.094 0.049 0.000 1.047 133 V CA 2.021 64.360 62.300 0.064 0.000 1.035 133 V CB -0.809 31.046 31.823 0.053 0.000 0.658 133 V HN 0.364 nan 8.190 nan 0.000 0.452 134 E N 0.492 120.720 120.200 0.046 0.000 2.502 134 E HA -0.087 4.193 4.350 -0.117 0.000 0.194 134 E C 1.293 177.917 176.600 0.041 0.000 1.062 134 E CA 0.657 57.080 56.400 0.038 0.000 0.867 134 E CB -0.132 29.598 29.700 0.050 0.000 0.888 134 E HN 0.544 nan 8.360 nan 0.000 0.510 135 D N 1.619 122.053 120.400 0.057 0.000 2.183 135 D HA -0.077 4.493 4.640 -0.117 0.000 0.205 135 D C 1.555 177.879 176.300 0.040 0.000 0.962 135 D CA 0.717 54.751 54.000 0.055 0.000 0.849 135 D CB 0.275 41.121 40.800 0.078 0.000 0.978 135 D HN 0.135 nan 8.370 nan 0.000 0.488 136 E N 0.278 120.510 120.200 0.052 0.000 2.077 136 E HA -0.153 4.127 4.350 -0.117 0.000 0.193 136 E C 1.940 178.494 176.600 -0.076 0.000 0.989 136 E CA 0.798 57.226 56.400 0.046 0.000 0.800 136 E CB 0.083 29.838 29.700 0.091 0.000 0.746 136 E HN 0.204 nan 8.360 nan 0.000 0.452 137 E N -0.120 120.047 120.200 -0.055 0.000 2.077 137 E HA -0.167 4.113 4.350 -0.117 0.000 0.193 137 E C 2.398 178.938 176.600 -0.100 0.000 0.989 137 E CA 1.794 58.141 56.400 -0.088 0.000 0.800 137 E CB -0.241 29.431 29.700 -0.048 0.000 0.746 137 E HN 0.420 nan 8.360 nan 0.000 0.452 138 T N -1.496 113.020 114.554 -0.063 0.000 2.821 138 T HA -0.116 4.164 4.350 -0.117 0.000 0.267 138 T C 2.406 177.059 174.700 -0.077 0.000 1.046 138 T CA 1.376 63.438 62.100 -0.064 0.000 1.139 138 T CB -0.737 68.105 68.868 -0.043 0.000 0.871 138 T HN 0.117 nan 8.240 nan 0.000 0.454 139 C N 1.448 120.706 119.300 -0.071 0.000 2.436 139 C HA 0.093 4.483 4.460 -0.117 0.000 0.277 139 C C 3.087 177.980 174.990 -0.162 0.000 1.241 139 C CA 0.601 59.582 59.018 -0.061 0.000 1.721 139 C CB -1.165 26.589 27.740 0.024 0.000 2.043 139 C HN 0.570 nan 8.230 nan 0.000 0.472 140 R N 0.424 120.701 120.500 -0.373 0.000 2.117 140 R HA -0.130 4.140 4.340 -0.117 0.000 0.243 140 R C 2.134 178.294 176.300 -0.233 0.000 1.143 140 R CA 1.138 56.932 56.100 -0.511 0.000 0.968 140 R CB -0.397 29.529 30.300 -0.624 0.000 0.863 140 R HN 0.479 nan 8.270 nan 0.000 0.444 141 L N 0.551 121.673 121.223 -0.168 0.000 2.027 141 L HA -0.130 4.140 4.340 -0.117 0.000 0.206 141 L C 2.363 179.179 176.870 -0.089 0.000 1.074 141 L CA 1.608 56.380 54.840 -0.114 0.000 0.745 141 L CB -0.776 41.224 42.059 -0.099 0.000 0.898 141 L HN 0.224 nan 8.230 nan 0.000 0.433 142 I N -0.391 120.133 120.570 -0.077 0.000 2.286 142 I HA -0.212 3.888 4.170 -0.117 0.000 0.248 142 I C 2.570 178.659 176.117 -0.047 0.000 1.115 142 I CA 1.245 62.510 61.300 -0.057 0.000 1.392 142 I CB -0.920 37.057 38.000 -0.039 0.000 1.065 142 I HN 0.280 nan 8.210 nan 0.000 0.418 143 G N 0.255 109.036 108.800 -0.032 0.000 2.421 143 G HA2 -0.247 3.643 3.960 -0.117 0.000 0.216 143 G HA3 -0.247 3.643 3.960 -0.117 0.000 0.216 143 G C 1.602 176.503 174.900 0.001 0.000 1.171 143 G CA 0.392 45.501 45.100 0.014 0.000 0.775 143 G HN 0.402 nan 8.290 nan 0.000 0.543 144 Q N -0.080 119.701 119.800 -0.032 0.000 2.172 144 Q HA -0.030 4.240 4.340 -0.117 0.000 0.200 144 Q C 2.400 178.359 176.000 -0.067 0.000 0.964 144 Q CA 0.730 56.510 55.803 -0.038 0.000 0.855 144 Q CB -0.013 28.696 28.738 -0.047 0.000 0.918 144 Q HN 0.373 nan 8.270 nan 0.000 0.444 145 N N 0.544 119.193 118.700 -0.085 0.000 2.250 145 N HA -0.063 4.607 4.740 -0.117 0.000 0.181 145 N C 1.561 176.970 175.510 -0.169 0.000 1.017 145 N CA 1.184 54.167 53.050 -0.113 0.000 0.866 145 N CB -0.158 38.266 38.487 -0.104 0.000 0.985 145 N HN 0.173 nan 8.380 nan 0.000 0.429 146 A N 1.108 123.828 122.820 -0.167 0.000 1.929 146 A HA -0.034 4.216 4.320 -0.117 0.000 0.216 146 A C 2.084 179.426 177.584 -0.403 0.000 1.176 146 A CA 0.669 52.540 52.037 -0.276 0.000 0.628 146 A CB -0.640 18.274 19.000 -0.144 0.000 0.816 146 A HN 0.188 nan 8.150 nan 0.000 0.444 147 L N 0.464 121.577 121.223 -0.183 0.000 2.189 147 L HA -0.239 4.031 4.340 -0.117 0.000 0.214 147 L C 2.281 179.007 176.870 -0.240 0.000 1.097 147 L CA 2.045 56.815 54.840 -0.116 0.000 0.764 147 L CB -0.897 41.184 42.059 0.036 0.000 0.900 147 L HN 0.531 nan 8.230 nan 0.000 0.436 148 Q N -1.470 118.176 119.800 -0.257 0.000 2.234 148 Q HA -0.208 4.062 4.340 -0.117 0.000 0.206 148 Q C 1.916 177.728 176.000 -0.313 0.000 0.980 148 Q CA 1.074 56.744 55.803 -0.221 0.000 0.869 148 Q CB -0.176 28.448 28.738 -0.190 0.000 0.912 148 Q HN 0.390 nan 8.270 nan 0.000 0.436 149 L N -0.562 120.297 121.223 -0.607 0.000 2.141 149 L HA -0.026 4.244 4.340 -0.117 0.000 0.209 149 L C 0.598 177.174 176.870 -0.489 0.000 1.094 149 L CA 1.353 55.759 54.840 -0.723 0.000 0.763 149 L CB -0.674 40.617 42.059 -1.279 0.000 0.908 149 L HN 0.029 nan 8.230 nan 0.000 0.437 150 F N -0.209 119.766 119.950 0.041 0.000 2.557 150 F HA 0.592 5.049 4.527 -0.117 0.000 0.336 150 F C 0.714 176.549 175.800 0.058 0.000 1.058 150 F CA -1.493 56.557 58.000 0.084 0.000 0.988 150 F CB 0.547 39.615 39.000 0.115 0.000 1.275 150 F HN -0.196 nan 8.300 nan 0.000 0.488 151 K N -0.093 120.466 120.400 0.265 0.000 2.372 151 K HA 0.438 4.688 4.320 -0.117 0.000 0.251 151 K C -1.187 175.490 176.600 0.127 0.000 1.055 151 K CA -1.070 55.307 56.287 0.150 0.000 0.879 151 K CB 1.503 34.066 32.500 0.104 0.000 1.384 151 K HN 0.568 nan 8.250 nan 0.000 0.465 152 K N -0.258 120.192 120.400 0.084 0.000 2.451 152 K HA 0.113 4.363 4.320 -0.117 0.000 0.280 152 K C 0.628 177.259 176.600 0.052 0.000 1.020 152 K CA 1.759 58.081 56.287 0.060 0.000 1.008 152 K CB -0.209 32.315 32.500 0.040 0.000 0.917 152 K HN 0.867 nan 8.250 nan 0.000 0.478 153 G N 3.309 112.131 108.800 0.037 0.000 2.358 153 G HA2 -0.276 3.614 3.960 -0.117 0.000 0.224 153 G HA3 -0.276 3.614 3.960 -0.117 0.000 0.224 153 G C -0.498 174.427 174.900 0.041 0.000 1.073 153 G CA 0.192 45.311 45.100 0.031 0.000 0.635 153 G HN 0.828 nan 8.290 nan 0.000 0.509 154 D N 1.048 121.480 120.400 0.054 0.000 2.414 154 D HA 0.508 5.078 4.640 -0.117 0.000 0.242 154 D C 0.407 176.712 176.300 0.008 0.000 1.129 154 D CA -0.116 53.913 54.000 0.048 0.000 0.885 154 D CB 0.436 41.287 40.800 0.085 0.000 1.198 154 D HN 0.509 nan 8.370 nan 0.000 0.437 155 R N 1.574 122.087 120.500 0.021 0.000 2.207 155 R HA 0.548 4.818 4.340 -0.117 0.000 0.334 155 R C -0.546 175.726 176.300 -0.047 0.000 1.013 155 R CA -0.469 55.646 56.100 0.025 0.000 0.858 155 R CB 0.773 31.173 30.300 0.166 0.000 1.094 155 R HN 0.445 nan 8.270 nan 0.000 0.457 156 I N 2.788 123.269 120.570 -0.149 0.000 2.441 156 I HA 0.375 4.475 4.170 -0.117 0.000 0.295 156 I C 0.007 176.071 176.117 -0.089 0.000 0.994 156 I CA -0.605 60.590 61.300 -0.176 0.000 1.144 156 I CB 1.805 39.574 38.000 -0.385 0.000 1.314 156 I HN 0.443 nan 8.210 nan 0.000 0.445 157 M N 4.621 124.205 119.600 -0.027 0.000 2.409 157 M HA 0.543 4.953 4.480 -0.117 0.000 0.329 157 M C -0.474 175.867 176.300 0.067 0.000 1.180 157 M CA 0.113 55.428 55.300 0.025 0.000 1.053 157 M CB 1.687 34.281 32.600 -0.010 0.000 1.586 157 M HN 0.700 nan 8.290 nan 0.000 0.461 158 T N 2.863 117.469 114.554 0.088 0.000 2.762 158 T HA 0.692 4.972 4.350 -0.117 0.000 0.301 158 T C -1.813 172.936 174.700 0.083 0.000 1.299 158 T CA -0.647 61.513 62.100 0.099 0.000 1.005 158 T CB 1.494 70.460 68.868 0.163 0.000 1.377 158 T HN 0.731 nan 8.240 nan 0.000 0.504 159 I N 0.577 121.192 120.570 0.075 0.000 3.174 159 I HA 0.626 4.726 4.170 -0.117 0.000 0.313 159 I C 0.611 176.763 176.117 0.059 0.000 1.155 159 I CA -0.317 61.023 61.300 0.066 0.000 0.977 159 I CB 1.814 39.859 38.000 0.075 0.000 1.248 159 I HN 1.145 nan 8.210 nan 0.000 0.453 160 C N 2.627 121.953 119.300 0.044 0.000 0.168 160 C HA -0.264 4.127 4.460 -0.117 0.000 0.017 160 C C 0.049 175.072 174.990 0.054 0.000 0.171 160 C CA 0.590 59.630 59.018 0.036 0.000 0.499 160 C CB -1.160 26.604 27.740 0.039 0.000 3.212 160 C HN 1.007 nan 8.230 nan 0.000 1.118 161 N N 1.146 119.881 118.700 0.059 0.000 2.762 161 N HA 0.509 5.179 4.740 -0.117 0.000 0.252 161 N C -0.466 175.092 175.510 0.080 0.000 1.269 161 N CA 0.472 53.570 53.050 0.079 0.000 0.799 161 N CB 0.906 39.444 38.487 0.086 0.000 1.173 161 N HN 1.039 nan 8.380 nan 0.000 0.516 162 A N 1.798 124.659 122.820 0.067 0.000 3.202 162 A HA 0.509 4.759 4.320 -0.117 0.000 0.258 162 A C 0.686 178.313 177.584 0.072 0.000 1.572 162 A CA -0.407 51.664 52.037 0.057 0.000 1.241 162 A CB -0.263 18.754 19.000 0.027 0.000 1.127 162 A HN 0.563 nan 8.150 nan 0.000 0.648 163 G N -1.050 107.819 108.800 0.115 0.000 3.075 163 G HA2 0.423 4.313 3.960 -0.117 0.000 0.253 163 G HA3 0.423 4.313 3.960 -0.117 0.000 0.253 163 G C 0.997 175.994 174.900 0.162 0.000 1.353 163 G CA 0.397 45.598 45.100 0.169 0.000 1.051 163 G HN 0.226 nan 8.290 nan 0.000 0.553 164 S N -0.087 115.717 115.700 0.172 0.000 2.390 164 S HA -0.259 4.141 4.470 -0.117 0.000 0.234 164 S C 2.293 176.965 174.600 0.121 0.000 1.063 164 S CA 2.127 60.380 58.200 0.090 0.000 1.108 164 S CB -0.613 62.587 63.200 -0.000 0.000 0.975 164 S HN 0.610 nan 8.310 nan 0.000 0.442 165 I N -1.031 119.637 120.570 0.162 0.000 3.564 165 I HA 0.255 4.355 4.170 -0.117 0.000 0.294 165 I C 1.841 178.025 176.117 0.113 0.000 1.289 165 I CA 0.735 62.123 61.300 0.145 0.000 1.325 165 I CB -0.321 37.774 38.000 0.158 0.000 1.039 165 I HN 0.194 nan 8.210 nan 0.000 0.474 166 A N 1.277 124.163 122.820 0.110 0.000 2.132 166 A HA 0.129 4.379 4.320 -0.117 0.000 0.213 166 A C 1.805 179.441 177.584 0.085 0.000 1.154 166 A CA 1.217 53.307 52.037 0.090 0.000 0.753 166 A CB -0.421 18.631 19.000 0.086 0.000 0.826 166 A HN 0.629 nan 8.150 nan 0.000 0.469 167 T N -4.478 110.134 114.554 0.095 0.000 1.594 167 T HA 0.369 4.649 4.350 -0.117 0.000 0.179 167 T C 1.245 176.010 174.700 0.107 0.000 0.686 167 T CA 0.957 63.112 62.100 0.093 0.000 1.183 167 T CB 0.296 69.218 68.868 0.090 0.000 3.378 167 T HN 0.250 nan 8.240 nan 0.000 0.412 168 S N -0.326 115.443 115.700 0.116 0.000 3.019 168 S HA 0.510 4.911 4.470 -0.117 0.000 0.258 168 S C 0.354 175.029 174.600 0.123 0.000 1.082 168 S CA -0.606 57.670 58.200 0.126 0.000 0.836 168 S CB 0.511 63.787 63.200 0.127 0.000 0.834 168 S HN 0.641 nan 8.310 nan 0.000 0.457 169 R N -0.807 119.787 120.500 0.155 0.000 2.664 169 R HA 0.423 4.693 4.340 -0.117 0.000 0.260 169 R C -1.014 175.476 176.300 0.317 0.000 1.062 169 R CA -0.545 55.634 56.100 0.132 0.000 0.902 169 R CB 0.804 31.228 30.300 0.207 0.000 1.258 169 R HN 0.133 nan 8.270 nan 0.000 0.465 170 Y N -0.246 119.967 120.300 -0.146 0.000 2.769 170 Y HA -0.387 4.092 4.550 -0.118 0.000 0.487 170 Y C 1.020 176.930 175.900 0.016 0.000 1.131 170 Y CA 1.994 60.012 58.100 -0.136 0.000 2.888 170 Y CB -1.916 36.508 38.460 -0.059 0.000 0.920 170 Y HN 1.184 nan 8.280 nan 0.000 0.553 171 G N -0.922 108.003 108.800 0.208 0.000 2.660 171 G HA2 0.081 3.971 3.960 -0.117 0.000 0.215 171 G HA3 0.081 3.971 3.960 -0.117 0.000 0.215 171 G C 0.525 175.477 174.900 0.087 0.000 1.345 171 G CA 0.923 46.104 45.100 0.135 0.000 0.877 171 G HN 1.121 nan 8.290 nan 0.000 0.549 172 T N -2.845 111.732 114.554 0.039 0.000 3.252 172 T HA 0.545 4.825 4.350 -0.117 0.000 0.233 172 T C 2.592 177.263 174.700 -0.047 0.000 0.975 172 T CA 2.181 64.281 62.100 0.001 0.000 1.318 172 T CB -0.463 68.402 68.868 -0.004 0.000 1.014 172 T HN 2.055 nan 8.240 nan 0.000 0.418 173 A N 0.671 123.445 122.820 -0.077 0.000 2.167 173 A HA 0.424 4.674 4.320 -0.117 0.000 0.214 173 A C 2.250 179.555 177.584 -0.464 0.000 1.151 173 A CA 0.551 52.487 52.037 -0.169 0.000 0.735 173 A CB -0.816 18.122 19.000 -0.104 0.000 0.802 173 A HN 0.571 nan 8.150 nan 0.000 0.467 174 L N -1.711 119.297 121.223 -0.358 0.000 2.463 174 L HA 0.094 4.364 4.340 -0.117 0.000 0.219 174 L C 2.842 179.557 176.870 -0.259 0.000 1.088 174 L CA 0.589 55.104 54.840 -0.542 0.000 0.849 174 L CB -0.475 41.537 42.059 -0.078 0.000 1.012 174 L HN 0.359 nan 8.230 nan 0.000 0.468 175 A N 1.680 124.493 122.820 -0.011 0.000 1.915 175 A HA -0.189 4.061 4.320 -0.117 0.000 0.220 175 A C -0.147 177.535 177.584 0.163 0.000 1.198 175 A CA 2.130 54.274 52.037 0.179 0.000 0.647 175 A CB -1.827 17.242 19.000 0.114 0.000 0.825 175 A HN 0.280 nan 8.150 nan 0.000 0.456 176 P HA -0.099 nan 4.420 nan 0.000 0.218 176 P C 1.276 178.767 177.300 0.318 0.000 1.149 176 P CA 0.960 64.163 63.100 0.172 0.000 0.817 176 P CB -0.207 31.640 31.700 0.245 0.000 0.785 177 F N -2.169 117.837 119.950 0.094 0.000 2.046 177 F HA -0.259 4.198 4.527 -0.116 0.000 0.297 177 F C 2.318 178.114 175.800 -0.007 0.000 1.123 177 F CA 0.721 58.704 58.000 -0.028 0.000 1.199 177 F CB -1.299 37.590 39.000 -0.185 0.000 0.972 177 F HN -0.110 nan 8.300 nan 0.000 0.474 178 Y N 0.196 120.640 120.300 0.240 0.000 2.139 178 Y HA -0.288 4.193 4.550 -0.114 0.000 0.282 178 Y C 2.279 178.257 175.900 0.130 0.000 1.179 178 Y CA 1.392 59.574 58.100 0.136 0.000 1.161 178 Y CB -0.917 37.597 38.460 0.090 0.000 0.970 178 Y HN 0.042 nan 8.280 nan 0.000 0.511 179 L N -0.151 121.259 121.223 0.312 0.000 2.044 179 L HA -0.037 4.233 4.340 -0.117 0.000 0.205 179 L C 2.401 179.374 176.870 0.171 0.000 1.075 179 L CA 1.902 56.872 54.840 0.216 0.000 0.747 179 L CB -1.202 40.965 42.059 0.181 0.000 0.903 179 L HN 0.113 nan 8.230 nan 0.000 0.435 180 A N -0.685 122.249 122.820 0.190 0.000 2.084 180 A HA -0.290 3.960 4.320 -0.117 0.000 0.221 180 A C 2.256 179.902 177.584 0.104 0.000 1.161 180 A CA 1.947 54.075 52.037 0.153 0.000 0.653 180 A CB -0.614 18.500 19.000 0.191 0.000 0.802 180 A HN 0.458 nan 8.150 nan 0.000 0.457 181 K N 0.323 120.788 120.400 0.108 0.000 1.978 181 K HA -0.200 4.050 4.320 -0.117 0.000 0.214 181 K C 2.319 178.956 176.600 0.061 0.000 1.049 181 K CA 2.112 58.441 56.287 0.070 0.000 0.939 181 K CB -0.393 32.159 32.500 0.087 0.000 0.721 181 K HN 0.581 nan 8.250 nan 0.000 0.441 182 Q N 0.623 120.469 119.800 0.077 0.000 2.045 182 Q HA -0.213 4.057 4.340 -0.117 0.000 0.206 182 Q C 2.102 178.131 176.000 0.048 0.000 0.991 182 Q CA 1.764 57.602 55.803 0.059 0.000 0.851 182 Q CB -0.633 28.145 28.738 0.066 0.000 0.911 182 Q HN 0.223 nan 8.270 nan 0.000 0.418 183 K N 0.961 121.394 120.400 0.056 0.000 2.444 183 K HA -0.149 4.101 4.320 -0.117 0.000 0.200 183 K C -0.039 176.583 176.600 0.037 0.000 1.045 183 K CA 0.937 57.253 56.287 0.047 0.000 0.934 183 K CB -0.088 32.447 32.500 0.059 0.000 0.756 183 K HN 0.269 nan 8.250 nan 0.000 0.477 184 D N -0.664 119.757 120.400 0.034 0.000 2.870 184 D HA -0.201 4.369 4.640 -0.117 0.000 0.228 184 D C -1.045 175.266 176.300 0.018 0.000 1.147 184 D CA 0.445 54.457 54.000 0.019 0.000 0.757 184 D CB -1.038 39.769 40.800 0.012 0.000 1.091 184 D HN 0.066 nan 8.370 nan 0.000 0.429 185 L N 0.972 122.215 121.223 0.033 0.000 2.456 185 L HA 0.222 4.492 4.340 -0.117 0.000 0.277 185 L C 1.933 178.809 176.870 0.010 0.000 1.124 185 L CA 0.815 55.677 54.840 0.037 0.000 0.880 185 L CB 0.759 42.862 42.059 0.072 0.000 1.192 185 L HN 0.127 nan 8.230 nan 0.000 0.463 186 G N 4.976 113.773 108.800 -0.004 0.000 3.297 186 G HA2 0.024 3.914 3.960 -0.117 0.000 0.225 186 G HA3 0.024 3.914 3.960 -0.117 0.000 0.225 186 G C 0.509 175.382 174.900 -0.046 0.000 1.171 186 G CA -0.479 44.600 45.100 -0.035 0.000 1.652 186 G HN 0.374 nan 8.290 nan 0.000 0.564 187 L N 0.728 121.924 121.223 -0.046 0.000 2.559 187 L HA 0.056 4.326 4.340 -0.117 0.000 0.274 187 L C 0.708 177.509 176.870 -0.115 0.000 1.205 187 L CA 0.451 55.238 54.840 -0.088 0.000 0.907 187 L CB 0.156 42.140 42.059 -0.125 0.000 1.153 187 L HN 0.409 nan 8.230 nan 0.000 0.490 188 H N 4.077 123.006 119.070 -0.234 0.000 2.595 188 H HA 0.418 4.904 4.556 -0.117 0.000 0.313 188 H C -0.632 174.463 175.328 -0.389 0.000 1.023 188 H CA -1.142 54.733 56.048 -0.288 0.000 1.218 188 H CB 0.811 30.457 29.762 -0.193 0.000 1.403 188 H HN 0.423 nan 8.280 nan 0.000 0.477 189 I N 4.911 125.208 120.570 -0.454 0.000 2.488 189 I HA 0.112 4.212 4.170 -0.117 0.000 0.299 189 I C -0.820 174.884 176.117 -0.688 0.000 0.984 189 I CA -0.185 60.766 61.300 -0.581 0.000 1.250 189 I CB 0.811 38.397 38.000 -0.689 0.000 1.389 189 I HN 0.542 nan 8.210 nan 0.000 0.488 190 Y N 4.117 124.218 120.300 -0.331 0.000 2.376 190 Y HA 0.693 5.174 4.550 -0.116 0.000 0.326 190 Y C 0.119 175.940 175.900 -0.131 0.000 0.970 190 Y CA -0.803 57.151 58.100 -0.244 0.000 1.248 190 Y CB 1.550 39.862 38.460 -0.246 0.000 1.117 190 Y HN 0.606 nan 8.280 nan 0.000 0.476 191 A N 2.435 125.262 122.820 0.011 0.000 2.305 191 A HA 0.701 4.951 4.320 -0.117 0.000 0.322 191 A C -0.693 176.919 177.584 0.048 0.000 1.187 191 A CA -0.543 51.517 52.037 0.039 0.000 0.825 191 A CB 0.283 19.299 19.000 0.026 0.000 1.164 191 A HN 0.826 nan 8.150 nan 0.000 0.498 192 C N 1.660 120.989 119.300 0.049 0.000 2.365 192 C HA 0.500 4.890 4.460 -0.117 0.000 0.351 192 C C 0.606 175.615 174.990 0.030 0.000 1.240 192 C CA -0.649 58.391 59.018 0.037 0.000 2.062 192 C CB 0.425 28.185 27.740 0.032 0.000 2.387 192 C HN 0.920 nan 8.230 nan 0.000 0.537 193 E N 0.754 120.967 120.200 0.022 0.000 1.985 193 E HA 0.170 4.450 4.350 -0.117 0.000 0.268 193 E C -0.450 176.153 176.600 0.004 0.000 1.219 193 E CA 0.098 56.507 56.400 0.015 0.000 0.942 193 E CB -0.277 29.429 29.700 0.010 0.000 1.045 193 E HN 0.570 nan 8.360 nan 0.000 0.413 194 T N 4.979 119.534 114.554 0.002 0.000 2.961 194 T HA 0.040 4.320 4.350 -0.117 0.000 0.270 194 T C 0.215 174.894 174.700 -0.035 0.000 0.926 194 T CA -0.367 61.724 62.100 -0.015 0.000 1.112 194 T CB -0.133 68.726 68.868 -0.015 0.000 0.926 194 T HN 0.315 nan 8.240 nan 0.000 0.612 195 R N 3.884 124.361 120.500 -0.037 0.000 2.679 195 R HA 0.144 4.414 4.340 -0.117 0.000 0.269 195 R C -1.005 175.250 176.300 -0.074 0.000 1.076 195 R CA -1.635 54.436 56.100 -0.047 0.000 1.160 195 R CB 0.385 30.662 30.300 -0.038 0.000 1.054 195 R HN 0.366 nan 8.270 nan 0.000 0.507 196 P HA -0.039 nan 4.420 nan 0.000 0.220 196 P C 1.025 178.291 177.300 -0.057 0.000 1.152 196 P CA 0.850 63.912 63.100 -0.062 0.000 0.812 196 P CB 0.247 31.907 31.700 -0.066 0.000 0.792 197 V N 1.162 121.034 119.914 -0.070 0.000 3.383 197 V HA -0.094 3.956 4.120 -0.117 0.000 0.272 197 V C 1.508 177.574 176.094 -0.047 0.000 1.181 197 V CA 0.535 62.799 62.300 -0.061 0.000 1.171 197 V CB -1.634 30.144 31.823 -0.074 0.000 0.800 197 V HN 0.085 nan 8.190 nan 0.000 0.515 198 L N -0.460 120.740 121.223 -0.039 0.000 3.829 198 L HA -0.367 3.903 4.340 -0.117 0.000 0.440 198 L C 1.565 178.427 176.870 -0.014 0.000 1.192 198 L CA 0.134 54.960 54.840 -0.023 0.000 0.848 198 L CB -1.588 40.460 42.059 -0.019 0.000 1.744 198 L HN 0.411 nan 8.230 nan 0.000 0.920 199 Q N -0.141 119.649 119.800 -0.017 0.000 2.364 199 Q HA -0.074 4.196 4.340 -0.117 0.000 0.209 199 Q C 2.096 178.114 176.000 0.028 0.000 0.977 199 Q CA 1.519 57.321 55.803 -0.002 0.000 0.885 199 Q CB -0.026 28.709 28.738 -0.006 0.000 0.941 199 Q HN 0.716 nan 8.270 nan 0.000 0.464 200 G N -0.397 108.419 108.800 0.027 0.000 2.510 200 G HA2 -0.143 3.747 3.960 -0.117 0.000 0.212 200 G HA3 -0.143 3.747 3.960 -0.117 0.000 0.212 200 G C 1.497 176.431 174.900 0.056 0.000 1.151 200 G CA 0.591 45.719 45.100 0.047 0.000 0.817 200 G HN 0.456 nan 8.290 nan 0.000 0.534 201 S N 0.235 115.960 115.700 0.041 0.000 2.458 201 S HA 0.124 4.524 4.470 -0.117 0.000 0.223 201 S C 2.142 176.780 174.600 0.064 0.000 1.019 201 S CA 0.191 58.420 58.200 0.048 0.000 0.937 201 S CB -0.061 63.156 63.200 0.029 0.000 0.788 201 S HN 0.332 nan 8.310 nan 0.000 0.511 202 R N 0.466 120.990 120.500 0.040 0.000 2.127 202 R HA 0.344 4.614 4.340 -0.117 0.000 0.217 202 R C 1.745 178.075 176.300 0.050 0.000 1.074 202 R CA 0.941 57.052 56.100 0.018 0.000 0.991 202 R CB -0.231 30.046 30.300 -0.038 0.000 0.895 202 R HN 0.415 nan 8.270 nan 0.000 0.450 203 L N -1.464 119.816 121.223 0.095 0.000 2.541 203 L HA 0.157 4.427 4.340 -0.117 0.000 0.187 203 L C 1.967 179.011 176.870 0.291 0.000 1.098 203 L CA 0.418 55.370 54.840 0.187 0.000 0.846 203 L CB -0.523 41.602 42.059 0.109 0.000 1.151 203 L HN -0.072 nan 8.230 nan 0.000 0.492 204 T N 0.781 115.443 114.554 0.181 0.000 2.833 204 T HA -0.116 4.164 4.350 -0.117 0.000 0.269 204 T C 1.907 176.685 174.700 0.131 0.000 1.054 204 T CA 1.429 63.623 62.100 0.156 0.000 1.135 204 T CB -0.144 68.791 68.868 0.112 0.000 0.869 204 T HN 0.387 nan 8.240 nan 0.000 0.466 205 A N 0.388 123.289 122.820 0.134 0.000 1.898 205 A HA 0.045 4.295 4.320 -0.117 0.000 0.214 205 A C 2.008 179.664 177.584 0.120 0.000 1.183 205 A CA 1.014 53.105 52.037 0.091 0.000 0.622 205 A CB -1.056 17.992 19.000 0.079 0.000 0.824 205 A HN 0.675 nan 8.150 nan 0.000 0.444 206 W N 1.272 122.579 121.300 0.011 0.000 2.332 206 W HA -0.247 4.341 4.660 -0.120 0.000 0.321 206 W C 2.066 178.605 176.519 0.035 0.000 1.219 206 W CA 2.372 59.728 57.345 0.018 0.000 1.277 206 W CB -0.413 29.057 29.460 0.016 0.000 1.161 206 W HN 0.502 nan 8.180 nan 0.000 0.476 207 E N 0.311 120.475 120.200 -0.061 0.000 2.013 207 E HA -0.309 3.971 4.350 -0.117 0.000 0.202 207 E C 2.246 178.721 176.600 -0.208 0.000 1.018 207 E CA 2.496 58.706 56.400 -0.318 0.000 0.834 207 E CB -0.898 28.907 29.700 0.176 0.000 0.770 207 E HN 0.432 nan 8.360 nan 0.000 0.459 208 L N 0.040 121.205 121.223 -0.096 0.000 2.129 208 L HA -0.223 4.047 4.340 -0.117 0.000 0.212 208 L C 2.822 179.596 176.870 -0.160 0.000 1.087 208 L CA 1.138 55.880 54.840 -0.163 0.000 0.757 208 L CB -0.328 41.655 42.059 -0.127 0.000 0.896 208 L HN 0.430 nan 8.230 nan 0.000 0.434 209 M N -1.162 118.345 119.600 -0.155 0.000 2.236 209 M HA -0.187 4.223 4.480 -0.117 0.000 0.266 209 M C 2.188 178.380 176.300 -0.180 0.000 1.070 209 M CA 1.247 56.462 55.300 -0.141 0.000 1.137 209 M CB -0.217 32.320 32.600 -0.105 0.000 1.378 209 M HN 0.197 nan 8.290 nan 0.000 0.426 210 Q N 0.269 119.884 119.800 -0.309 0.000 2.508 210 Q HA -0.085 4.185 4.340 -0.117 0.000 0.214 210 Q C 1.225 177.112 176.000 -0.188 0.000 0.979 210 Q CA 1.368 56.963 55.803 -0.345 0.000 0.911 210 Q CB -0.075 28.236 28.738 -0.711 0.000 0.969 210 Q HN 0.495 nan 8.270 nan 0.000 0.504 211 G N -1.932 106.800 108.800 -0.112 0.000 3.274 211 G HA2 0.353 4.243 3.960 -0.117 0.000 0.250 211 G HA3 0.353 4.243 3.960 -0.117 0.000 0.250 211 G C 0.630 175.517 174.900 -0.022 0.000 1.024 211 G CA -0.039 45.060 45.100 -0.002 0.000 0.840 211 G HN 0.526 nan 8.290 nan 0.000 0.522 212 G N 0.610 109.370 108.800 -0.066 0.000 2.160 212 G HA2 -0.242 3.648 3.960 -0.117 0.000 0.244 212 G HA3 -0.242 3.648 3.960 -0.117 0.000 0.244 212 G C 0.251 175.104 174.900 -0.079 0.000 1.022 212 G CA 0.109 45.171 45.100 -0.063 0.000 0.741 212 G HN 0.317 nan 8.290 nan 0.000 0.508 213 I N 0.334 120.836 120.570 -0.114 0.000 2.532 213 I HA 0.279 4.379 4.170 -0.117 0.000 0.292 213 I C 0.287 176.318 176.117 -0.143 0.000 1.014 213 I CA -1.017 60.196 61.300 -0.146 0.000 1.340 213 I CB 1.184 39.057 38.000 -0.212 0.000 1.422 213 I HN -0.010 nan 8.210 nan 0.000 0.528 214 D N 5.231 125.541 120.400 -0.150 0.000 2.435 214 D HA 0.274 4.845 4.640 -0.117 0.000 0.230 214 D C -0.411 175.826 176.300 -0.104 0.000 1.215 214 D CA -0.018 53.910 54.000 -0.119 0.000 0.947 214 D CB 0.143 40.858 40.800 -0.142 0.000 1.048 214 D HN 0.215 nan 8.370 nan 0.000 0.512 215 V N 1.461 121.294 119.914 -0.136 0.000 2.834 215 V HA 0.749 4.799 4.120 -0.117 0.000 0.313 215 V C 0.496 176.473 176.094 -0.194 0.000 1.060 215 V CA -0.744 61.439 62.300 -0.195 0.000 0.989 215 V CB 2.010 33.751 31.823 -0.137 0.000 1.041 215 V HN 0.355 nan 8.190 nan 0.000 0.459 216 T N 3.692 118.066 114.554 -0.299 0.000 3.109 216 T HA 0.374 4.654 4.350 -0.117 0.000 0.311 216 T C -0.882 173.748 174.700 -0.117 0.000 1.011 216 T CA -0.323 61.635 62.100 -0.236 0.000 1.026 216 T CB 1.391 69.982 68.868 -0.462 0.000 1.047 216 T HN 0.697 nan 8.240 nan 0.000 0.448 217 L N 6.020 127.224 121.223 -0.031 0.000 2.305 217 L HA 0.711 4.981 4.340 -0.117 0.000 0.281 217 L C -0.498 176.397 176.870 0.042 0.000 1.085 217 L CA -0.509 54.337 54.840 0.011 0.000 0.813 217 L CB 0.384 42.452 42.059 0.014 0.000 1.157 217 L HN 0.756 nan 8.230 nan 0.000 0.436 218 I N 1.113 121.713 120.570 0.051 0.000 2.865 218 I HA 0.481 4.581 4.170 -0.117 0.000 0.302 218 I C 0.147 176.281 176.117 0.029 0.000 1.140 218 I CA -0.680 60.649 61.300 0.048 0.000 1.021 218 I CB 2.303 40.341 38.000 0.063 0.000 1.233 218 I HN 0.586 nan 8.210 nan 0.000 0.427 219 T N -0.424 114.141 114.554 0.019 0.000 2.802 219 T HA 0.118 4.398 4.350 -0.117 0.000 0.305 219 T C 0.644 175.348 174.700 0.007 0.000 1.053 219 T CA -0.119 61.986 62.100 0.009 0.000 1.058 219 T CB 0.740 69.609 68.868 0.002 0.000 0.988 219 T HN 0.668 nan 8.240 nan 0.000 0.539 220 D N 1.080 121.482 120.400 0.002 0.000 2.144 220 D HA -0.095 4.475 4.640 -0.117 0.000 0.199 220 D C 2.395 178.695 176.300 -0.001 0.000 0.984 220 D CA 1.420 55.421 54.000 0.001 0.000 0.834 220 D CB -0.348 40.449 40.800 -0.005 0.000 0.955 220 D HN 0.633 nan 8.370 nan 0.000 0.465 221 S N 1.344 117.042 115.700 -0.004 0.000 2.359 221 S HA -0.190 4.210 4.470 -0.117 0.000 0.222 221 S C 2.078 176.679 174.600 0.002 0.000 1.038 221 S CA 1.030 59.228 58.200 -0.004 0.000 1.051 221 S CB -0.410 62.784 63.200 -0.010 0.000 0.944 221 S HN 0.274 nan 8.310 nan 0.000 0.433 222 M N 1.660 121.262 119.600 0.003 0.000 2.514 222 M HA -0.191 4.219 4.480 -0.117 0.000 0.259 222 M C 2.230 178.529 176.300 -0.001 0.000 1.073 222 M CA 0.913 56.222 55.300 0.016 0.000 1.049 222 M CB -0.876 31.735 32.600 0.017 0.000 1.392 222 M HN 0.438 nan 8.290 nan 0.000 0.466 223 A N 0.945 123.756 122.820 -0.016 0.000 1.894 223 A HA -0.301 3.949 4.320 -0.117 0.000 0.220 223 A C 2.402 179.932 177.584 -0.089 0.000 1.237 223 A CA 2.736 54.745 52.037 -0.046 0.000 0.660 223 A CB -1.195 17.797 19.000 -0.013 0.000 0.835 223 A HN 0.570 nan 8.150 nan 0.000 0.461 224 A N -2.427 120.383 122.820 -0.015 0.000 1.897 224 A HA -0.158 4.092 4.320 -0.117 0.000 0.215 224 A C 2.136 179.686 177.584 -0.057 0.000 1.181 224 A CA 1.617 53.658 52.037 0.006 0.000 0.620 224 A CB -0.932 18.184 19.000 0.194 0.000 0.821 224 A HN 0.781 nan 8.150 nan 0.000 0.443 225 H N -0.186 118.837 119.070 -0.077 0.000 2.387 225 H HA -0.103 4.383 4.556 -0.117 0.000 0.299 225 H C 1.864 177.090 175.328 -0.170 0.000 1.090 225 H CA 1.882 57.880 56.048 -0.083 0.000 1.332 225 H CB 0.142 29.873 29.762 -0.051 0.000 1.386 225 H HN 0.452 nan 8.280 nan 0.000 0.516 226 T N 0.758 115.189 114.554 -0.206 0.000 2.857 226 T HA -0.105 4.175 4.350 -0.117 0.000 0.266 226 T C 2.272 176.683 174.700 -0.481 0.000 1.048 226 T CA 1.125 63.009 62.100 -0.360 0.000 1.139 226 T CB -0.117 68.531 68.868 -0.366 0.000 0.874 226 T HN 0.318 nan 8.240 nan 0.000 0.455 227 M N 0.739 120.019 119.600 -0.532 0.000 2.108 227 M HA -0.103 4.307 4.480 -0.117 0.000 0.261 227 M C 2.475 178.363 176.300 -0.687 0.000 1.066 227 M CA 1.559 56.421 55.300 -0.730 0.000 1.107 227 M CB -0.291 31.584 32.600 -1.209 0.000 1.356 227 M HN 0.109 nan 8.290 nan 0.000 0.406 228 K N 0.268 120.318 120.400 -0.583 0.000 2.021 228 K HA -0.120 4.130 4.320 -0.117 0.000 0.205 228 K C 1.433 177.880 176.600 -0.255 0.000 1.047 228 K CA 1.103 57.221 56.287 -0.281 0.000 0.943 228 K CB 0.161 32.619 32.500 -0.070 0.000 0.725 228 K HN 0.136 nan 8.250 nan 0.000 0.439 229 E N 0.535 120.521 120.200 -0.356 0.000 2.502 229 E HA -0.012 4.268 4.350 -0.117 0.000 0.194 229 E C 0.661 177.125 176.600 -0.226 0.000 1.062 229 E CA 0.473 56.701 56.400 -0.286 0.000 0.867 229 E CB 0.565 30.042 29.700 -0.371 0.000 0.888 229 E HN 0.192 nan 8.360 nan 0.000 0.510 230 K N 0.109 120.343 120.400 -0.276 0.000 2.483 230 K HA 0.127 4.377 4.320 -0.117 0.000 0.206 230 K C -0.247 176.229 176.600 -0.206 0.000 1.086 230 K CA -0.226 55.913 56.287 -0.247 0.000 1.052 230 K CB 0.932 33.156 32.500 -0.459 0.000 0.904 230 K HN 0.041 nan 8.250 nan 0.000 0.557 231 Q N 1.681 121.365 119.800 -0.193 0.000 2.439 231 Q HA -0.191 4.079 4.340 -0.117 0.000 0.361 231 Q C -0.295 175.619 176.000 -0.143 0.000 1.408 231 Q CA 0.390 56.111 55.803 -0.138 0.000 1.052 231 Q CB -0.932 27.768 28.738 -0.064 0.000 1.233 231 Q HN 0.188 nan 8.270 nan 0.000 0.347 232 I N 0.505 120.942 120.570 -0.222 0.000 2.752 232 I HA -0.077 4.023 4.170 -0.117 0.000 0.287 232 I C 1.557 177.623 176.117 -0.086 0.000 1.188 232 I CA 0.703 61.889 61.300 -0.189 0.000 1.427 232 I CB 1.368 39.216 38.000 -0.253 0.000 1.365 232 I HN 0.335 nan 8.210 nan 0.000 0.585 233 S N 3.716 119.394 115.700 -0.036 0.000 2.456 233 S HA 0.441 4.841 4.470 -0.117 0.000 0.224 233 S C 0.589 175.230 174.600 0.068 0.000 1.035 233 S CA 0.420 58.638 58.200 0.030 0.000 0.940 233 S CB 0.481 63.718 63.200 0.062 0.000 0.799 233 S HN 0.849 nan 8.310 nan 0.000 0.508 234 A N 0.352 123.193 122.820 0.036 0.000 2.566 234 A HA 0.664 4.914 4.320 -0.117 0.000 0.290 234 A C -1.878 175.703 177.584 -0.005 0.000 1.071 234 A CA -0.610 51.457 52.037 0.050 0.000 0.658 234 A CB 0.791 19.964 19.000 0.289 0.000 1.285 234 A HN 0.078 nan 8.150 nan 0.000 0.427 235 V N 0.967 120.845 119.914 -0.061 0.000 2.638 235 V HA 0.681 4.731 4.120 -0.117 0.000 0.306 235 V C -0.590 175.411 176.094 -0.155 0.000 1.052 235 V CA -0.308 61.956 62.300 -0.060 0.000 0.885 235 V CB 1.607 33.454 31.823 0.040 0.000 0.999 235 V HN 0.854 nan 8.190 nan 0.000 0.424 236 I N 5.524 126.072 120.570 -0.036 0.000 2.647 236 I HA 0.851 4.951 4.170 -0.117 0.000 0.295 236 I C -1.043 175.023 176.117 -0.086 0.000 1.078 236 I CA -0.676 60.619 61.300 -0.008 0.000 1.048 236 I CB 2.034 40.174 38.000 0.234 0.000 1.239 236 I HN 0.614 nan 8.210 nan 0.000 0.421 237 V N 3.344 123.167 119.914 -0.152 0.000 3.188 237 V HA 0.884 4.934 4.120 -0.117 0.000 0.305 237 V C 0.029 176.093 176.094 -0.051 0.000 1.232 237 V CA -0.270 61.983 62.300 -0.078 0.000 1.043 237 V CB 0.989 32.781 31.823 -0.052 0.000 1.068 237 V HN 0.786 nan 8.190 nan 0.000 0.439 238 G N 0.026 108.819 108.800 -0.012 0.000 2.531 238 G HA2 0.902 4.792 3.960 -0.117 0.000 0.253 238 G HA3 0.902 4.792 3.960 -0.117 0.000 0.253 238 G C -0.180 174.714 174.900 -0.010 0.000 1.439 238 G CA -0.173 44.920 45.100 -0.011 0.000 1.056 238 G HN 1.983 nan 8.290 nan 0.000 0.555 239 A N -2.478 120.327 122.820 -0.024 0.000 2.602 239 A HA 0.673 4.923 4.320 -0.117 0.000 0.290 239 A C -0.468 177.078 177.584 -0.062 0.000 1.114 239 A CA -0.316 51.689 52.037 -0.053 0.000 0.683 239 A CB 1.136 20.053 19.000 -0.137 0.000 1.281 239 A HN 0.442 nan 8.150 nan 0.000 0.416 240 D N -0.778 119.556 120.400 -0.109 0.000 2.448 240 D HA 0.197 4.767 4.640 -0.117 0.000 0.256 240 D C 0.038 176.209 176.300 -0.215 0.000 1.108 240 D CA 0.420 54.321 54.000 -0.166 0.000 0.848 240 D CB 0.983 41.612 40.800 -0.284 0.000 1.281 240 D HN 0.476 nan 8.370 nan 0.000 0.509 241 R N 0.860 121.228 120.500 -0.220 0.000 2.808 241 R HA 0.352 4.622 4.340 -0.117 0.000 0.254 241 R C -2.078 174.076 176.300 -0.243 0.000 1.145 241 R CA -0.294 55.674 56.100 -0.220 0.000 1.066 241 R CB 1.233 31.414 30.300 -0.200 0.000 1.268 241 R HN -0.150 nan 8.270 nan 0.000 0.447 242 I N 3.671 124.049 120.570 -0.319 0.000 2.418 242 I HA 0.501 4.601 4.170 -0.117 0.000 0.287 242 I C 0.232 176.245 176.117 -0.173 0.000 1.008 242 I CA -0.912 60.173 61.300 -0.358 0.000 1.104 242 I CB 1.982 39.482 38.000 -0.833 0.000 1.264 242 I HN 0.705 nan 8.210 nan 0.000 0.438 243 A N 5.995 128.767 122.820 -0.080 0.000 2.286 243 A HA 0.383 4.633 4.320 -0.117 0.000 0.286 243 A C 1.188 178.813 177.584 0.068 0.000 1.097 243 A CA -0.436 51.596 52.037 -0.007 0.000 0.821 243 A CB 0.612 19.605 19.000 -0.010 0.000 1.076 243 A HN 0.843 nan 8.150 nan 0.000 0.490 244 K N 0.617 121.054 120.400 0.062 0.000 2.107 244 K HA -0.273 3.977 4.320 -0.117 0.000 0.211 244 K C 1.729 178.392 176.600 0.105 0.000 1.049 244 K CA 2.160 58.501 56.287 0.089 0.000 0.927 244 K CB -0.286 32.238 32.500 0.040 0.000 0.714 244 K HN 0.815 nan 8.250 nan 0.000 0.452 245 N N -0.636 118.114 118.700 0.083 0.000 2.021 245 N HA -0.218 4.452 4.740 -0.117 0.000 0.198 245 N C 1.260 176.831 175.510 0.101 0.000 1.041 245 N CA 2.961 56.069 53.050 0.097 0.000 0.862 245 N CB -0.124 38.442 38.487 0.132 0.000 1.048 245 N HN 0.344 nan 8.380 nan 0.000 0.427 246 G N -2.069 106.805 108.800 0.123 0.000 2.551 246 G HA2 -0.152 3.738 3.960 -0.117 0.000 0.186 246 G HA3 -0.152 3.738 3.960 -0.117 0.000 0.186 246 G C -0.833 174.091 174.900 0.040 0.000 1.002 246 G CA 0.033 45.181 45.100 0.080 0.000 0.723 246 G HN 0.381 nan 8.290 nan 0.000 0.481 247 D N 1.495 121.958 120.400 0.104 0.000 2.488 247 D HA 0.441 5.012 4.640 -0.117 0.000 0.238 247 D C 0.451 176.715 176.300 -0.060 0.000 1.138 247 D CA 1.269 55.275 54.000 0.010 0.000 0.873 247 D CB 1.534 42.325 40.800 -0.015 0.000 1.183 247 D HN 0.214 nan 8.370 nan 0.000 0.458 248 T N -0.545 113.964 114.554 -0.075 0.000 2.856 248 T HA 0.632 4.912 4.350 -0.117 0.000 0.283 248 T C -1.022 173.637 174.700 -0.069 0.000 1.008 248 T CA -0.803 61.241 62.100 -0.093 0.000 0.997 248 T CB 1.113 69.937 68.868 -0.074 0.000 0.992 248 T HN 0.303 nan 8.240 nan 0.000 0.454 249 A N 4.549 127.316 122.820 -0.089 0.000 2.260 249 A HA 0.680 4.930 4.320 -0.117 0.000 0.314 249 A C -0.038 177.546 177.584 0.000 0.000 1.257 249 A CA -0.698 51.303 52.037 -0.060 0.000 0.871 249 A CB 0.248 19.164 19.000 -0.140 0.000 1.166 249 A HN 0.965 nan 8.150 nan 0.000 0.522 250 N N 0.914 119.691 118.700 0.129 0.000 2.902 250 N HA 0.338 5.008 4.740 -0.117 0.000 0.268 250 N C -0.733 174.988 175.510 0.351 0.000 1.450 250 N CA -0.892 52.288 53.050 0.216 0.000 0.819 250 N CB 1.298 39.878 38.487 0.155 0.000 1.540 250 N HN 0.495 nan 8.380 nan 0.000 0.545 251 K N 1.336 121.895 120.400 0.265 0.000 2.586 251 K HA -0.049 4.201 4.320 -0.117 0.000 0.280 251 K C -0.149 176.448 176.600 -0.004 0.000 0.972 251 K CA 0.030 56.340 56.287 0.038 0.000 1.040 251 K CB -0.012 32.489 32.500 0.002 0.000 0.870 251 K HN 0.386 nan 8.250 nan 0.000 0.497 252 I N 4.371 124.847 120.570 -0.156 0.000 2.828 252 I HA 0.094 4.194 4.170 -0.117 0.000 0.292 252 I C 1.192 177.289 176.117 -0.034 0.000 1.206 252 I CA 2.255 63.500 61.300 -0.092 0.000 1.420 252 I CB -0.161 37.728 38.000 -0.185 0.000 1.368 252 I HN 0.839 nan 8.210 nan 0.000 0.556 253 G N 3.709 112.526 108.800 0.027 0.000 2.481 253 G HA2 -0.275 3.615 3.960 -0.117 0.000 0.200 253 G HA3 -0.275 3.615 3.960 -0.117 0.000 0.200 253 G C 0.988 175.941 174.900 0.088 0.000 1.012 253 G CA 0.165 45.286 45.100 0.035 0.000 0.676 253 G HN 0.541 nan 8.290 nan 0.000 0.488 254 T N 0.727 115.361 114.554 0.133 0.000 2.699 254 T HA -0.206 4.074 4.350 -0.117 0.000 0.268 254 T C 1.805 176.631 174.700 0.210 0.000 1.036 254 T CA 2.067 64.296 62.100 0.215 0.000 1.147 254 T CB -0.318 68.698 68.868 0.246 0.000 0.862 254 T HN 0.535 nan 8.240 nan 0.000 0.446 255 Y N 2.169 122.474 120.300 0.010 0.000 2.165 255 Y HA -0.039 4.441 4.550 -0.117 0.000 0.286 255 Y C 2.493 178.331 175.900 -0.103 0.000 1.155 255 Y CA 0.959 59.015 58.100 -0.073 0.000 1.164 255 Y CB -1.089 37.347 38.460 -0.040 0.000 0.978 255 Y HN 0.162 nan 8.280 nan 0.000 0.513 256 G N 0.426 109.164 108.800 -0.104 0.000 2.418 256 G HA2 -0.239 3.651 3.960 -0.117 0.000 0.217 256 G HA3 -0.239 3.651 3.960 -0.117 0.000 0.217 256 G C 1.815 176.635 174.900 -0.132 0.000 1.158 256 G CA 1.125 46.094 45.100 -0.218 0.000 0.771 256 G HN 0.468 nan 8.290 nan 0.000 0.545 257 L N 0.575 121.779 121.223 -0.031 0.000 2.131 257 L HA -0.036 4.234 4.340 -0.117 0.000 0.210 257 L C 3.372 180.194 176.870 -0.080 0.000 1.092 257 L CA 0.880 55.737 54.840 0.028 0.000 0.759 257 L CB -0.318 41.848 42.059 0.179 0.000 0.903 257 L HN 0.320 nan 8.230 nan 0.000 0.435 258 A N 0.134 122.730 122.820 -0.373 0.000 1.873 258 A HA -0.197 4.053 4.320 -0.117 0.000 0.215 258 A C 2.269 179.640 177.584 -0.355 0.000 1.186 258 A CA 1.474 53.015 52.037 -0.826 0.000 0.616 258 A CB -0.594 17.672 19.000 -1.223 0.000 0.823 258 A HN 0.345 nan 8.150 nan 0.000 0.442 259 I N -0.715 119.703 120.570 -0.253 0.000 2.315 259 I HA -0.133 3.967 4.170 -0.117 0.000 0.248 259 I C 2.094 178.139 176.117 -0.121 0.000 1.117 259 I CA 1.616 62.805 61.300 -0.185 0.000 1.404 259 I CB -0.667 37.161 38.000 -0.287 0.000 1.071 259 I HN 0.291 nan 8.210 nan 0.000 0.419 260 L N 1.538 122.708 121.223 -0.089 0.000 2.093 260 L HA -0.009 4.261 4.340 -0.117 0.000 0.208 260 L C 2.628 179.606 176.870 0.180 0.000 1.085 260 L CA 1.924 56.786 54.840 0.036 0.000 0.755 260 L CB -0.719 41.376 42.059 0.061 0.000 0.904 260 L HN 0.275 nan 8.230 nan 0.000 0.435 261 A N -0.459 122.427 122.820 0.110 0.000 1.873 261 A HA -0.245 4.005 4.320 -0.117 0.000 0.215 261 A C 2.211 179.882 177.584 0.145 0.000 1.186 261 A CA 1.630 53.773 52.037 0.176 0.000 0.616 261 A CB -0.990 18.095 19.000 0.142 0.000 0.823 261 A HN 0.620 nan 8.150 nan 0.000 0.442 262 N N 0.901 119.619 118.700 0.031 0.000 2.192 262 N HA -0.186 4.484 4.740 -0.117 0.000 0.188 262 N C 1.768 177.266 175.510 -0.020 0.000 1.013 262 N CA 1.663 54.715 53.050 0.005 0.000 0.863 262 N CB -0.257 38.208 38.487 -0.037 0.000 0.990 262 N HN 0.371 nan 8.380 nan 0.000 0.430 263 A N -0.061 122.717 122.820 -0.069 0.000 1.930 263 A HA -0.021 4.229 4.320 -0.117 0.000 0.217 263 A C 1.357 178.752 177.584 -0.314 0.000 1.175 263 A CA 0.735 52.635 52.037 -0.228 0.000 0.627 263 A CB -0.672 18.110 19.000 -0.363 0.000 0.815 263 A HN 0.325 nan 8.150 nan 0.000 0.443 264 F N 0.043 119.976 119.950 -0.029 0.000 2.664 264 F HA 0.168 4.625 4.527 -0.116 0.000 0.301 264 F C 0.602 176.395 175.800 -0.013 0.000 1.126 264 F CA -0.122 57.864 58.000 -0.024 0.000 1.373 264 F CB -0.127 38.854 39.000 -0.032 0.000 1.042 264 F HN 0.204 nan 8.300 nan 0.000 0.535 265 D N 1.957 122.419 120.400 0.102 0.000 2.720 265 D HA -0.253 4.317 4.640 -0.117 0.000 0.229 265 D C -0.295 176.066 176.300 0.102 0.000 1.198 265 D CA 0.627 54.675 54.000 0.079 0.000 0.639 265 D CB -0.933 39.900 40.800 0.054 0.000 1.003 265 D HN 0.285 nan 8.370 nan 0.000 0.411 266 I N 0.575 121.216 120.570 0.118 0.000 2.406 266 I HA 0.294 4.394 4.170 -0.117 0.000 0.290 266 I C -1.897 174.246 176.117 0.042 0.000 0.999 266 I CA -2.260 59.091 61.300 0.085 0.000 1.124 266 I CB 1.876 39.925 38.000 0.082 0.000 1.289 266 I HN -0.142 nan 8.210 nan 0.000 0.441 267 P HA -0.099 nan 4.420 nan 0.000 0.260 267 P C -0.994 176.053 177.300 -0.421 0.000 1.172 267 P CA 0.426 63.383 63.100 -0.239 0.000 0.760 267 P CB 0.048 31.605 31.700 -0.237 0.000 0.773 268 F N 5.595 125.216 119.950 -0.547 0.000 2.403 268 F HA 0.508 4.965 4.527 -0.116 0.000 0.355 268 F C -1.114 174.430 175.800 -0.427 0.000 1.119 268 F CA -0.813 56.951 58.000 -0.392 0.000 1.007 268 F CB 0.342 39.265 39.000 -0.128 0.000 1.194 268 F HN 0.091 nan 8.300 nan 0.000 0.443 269 F N 4.848 124.602 119.950 -0.327 0.000 2.480 269 F HA 0.635 5.092 4.527 -0.117 0.000 0.329 269 F C -0.524 175.040 175.800 -0.394 0.000 1.091 269 F CA -1.524 56.352 58.000 -0.207 0.000 0.972 269 F CB 1.638 40.628 39.000 -0.017 0.000 1.150 269 F HN 0.010 nan 8.300 nan 0.000 0.467 270 V N 2.725 122.641 119.914 0.003 0.000 2.326 270 V HA 0.655 4.705 4.120 -0.117 0.000 0.281 270 V C -0.182 175.915 176.094 0.004 0.000 1.015 270 V CA -0.931 61.336 62.300 -0.054 0.000 0.823 270 V CB 0.996 32.804 31.823 -0.025 0.000 1.009 270 V HN 0.902 nan 8.190 nan 0.000 0.436 271 A N 4.435 127.251 122.820 -0.007 0.000 2.276 271 A HA 0.928 5.178 4.320 -0.117 0.000 0.300 271 A C 0.185 177.760 177.584 -0.015 0.000 1.235 271 A CA 0.137 52.172 52.037 -0.002 0.000 0.867 271 A CB 0.714 19.707 19.000 -0.012 0.000 1.137 271 A HN 1.446 nan 8.150 nan 0.000 0.527 272 A N 4.303 127.125 122.820 0.004 0.000 2.589 272 A HA 0.843 5.093 4.320 -0.117 0.000 0.296 272 A C -3.211 174.416 177.584 0.071 0.000 1.062 272 A CA -1.312 50.720 52.037 -0.008 0.000 0.686 272 A CB 1.278 20.216 19.000 -0.104 0.000 1.282 272 A HN 0.570 nan 8.150 nan 0.000 0.404 273 P HA 0.218 nan 4.420 nan 0.000 0.272 273 P C 0.507 177.901 177.300 0.156 0.000 1.240 273 P CA -0.285 62.834 63.100 0.031 0.000 0.791 273 P CB 0.745 32.410 31.700 -0.058 0.000 0.978 274 L N 1.642 122.888 121.223 0.039 0.000 2.131 274 L HA -0.160 4.110 4.340 -0.117 0.000 0.210 274 L C 2.560 179.488 176.870 0.097 0.000 1.092 274 L CA 2.241 57.098 54.840 0.029 0.000 0.759 274 L CB -1.562 40.385 42.059 -0.187 0.000 0.903 274 L HN 0.436 nan 8.230 nan 0.000 0.435 275 S N -3.160 112.371 115.700 -0.281 0.000 2.547 275 S HA -0.105 4.295 4.470 -0.117 0.000 0.235 275 S C 1.531 175.833 174.600 -0.496 0.000 0.980 275 S CA 1.208 58.895 58.200 -0.855 0.000 0.941 275 S CB -0.663 61.553 63.200 -1.640 0.000 0.763 275 S HN 0.421 nan 8.310 nan 0.000 0.532 276 T N 1.399 115.873 114.554 -0.134 0.000 3.107 276 T HA 0.357 4.637 4.350 -0.117 0.000 0.249 276 T C -0.168 174.440 174.700 -0.153 0.000 1.096 276 T CA -0.162 61.846 62.100 -0.154 0.000 1.012 276 T CB -0.317 68.441 68.868 -0.184 0.000 0.977 276 T HN 0.374 nan 8.240 nan 0.000 0.527 277 F N 1.848 121.744 119.950 -0.091 0.000 2.399 277 F HA 0.439 4.895 4.527 -0.118 0.000 0.334 277 F C 0.531 176.228 175.800 -0.171 0.000 1.097 277 F CA -1.188 56.778 58.000 -0.058 0.000 1.076 277 F CB 0.899 39.987 39.000 0.146 0.000 1.162 277 F HN -0.124 nan 8.300 nan 0.000 0.495 278 D N 1.796 122.190 120.400 -0.011 0.000 2.446 278 D HA 0.158 4.728 4.640 -0.117 0.000 0.251 278 D C 0.572 176.811 176.300 -0.101 0.000 1.137 278 D CA -0.128 53.830 54.000 -0.070 0.000 0.890 278 D CB 1.391 42.155 40.800 -0.059 0.000 1.071 278 D HN 0.490 nan 8.370 nan 0.000 0.528 279 T N 2.364 116.794 114.554 -0.205 0.000 2.833 279 T HA -0.171 4.109 4.350 -0.117 0.000 0.269 279 T C 1.739 176.378 174.700 -0.100 0.000 1.054 279 T CA 1.308 63.284 62.100 -0.207 0.000 1.135 279 T CB 0.142 68.814 68.868 -0.328 0.000 0.869 279 T HN 0.464 nan 8.240 nan 0.000 0.466 280 K N 1.514 121.868 120.400 -0.076 0.000 2.209 280 K HA -0.011 4.239 4.320 -0.117 0.000 0.204 280 K C 0.862 177.444 176.600 -0.029 0.000 1.048 280 K CA 0.617 56.878 56.287 -0.042 0.000 0.940 280 K CB -0.233 32.250 32.500 -0.029 0.000 0.729 280 K HN 0.270 nan 8.250 nan 0.000 0.451 281 V N 2.123 122.019 119.914 -0.031 0.000 2.432 281 V HA 0.148 4.198 4.120 -0.117 0.000 0.275 281 V C 0.093 176.181 176.094 -0.009 0.000 1.043 281 V CA -0.786 61.502 62.300 -0.021 0.000 0.925 281 V CB 1.248 33.054 31.823 -0.028 0.000 0.985 281 V HN 0.399 nan 8.190 nan 0.000 0.466 282 K N 5.907 126.306 120.400 -0.001 0.000 1.969 282 K HA -0.005 4.245 4.320 -0.117 0.000 0.216 282 K C 0.907 177.521 176.600 0.023 0.000 1.048 282 K CA 2.051 58.345 56.287 0.012 0.000 0.948 282 K CB -1.038 31.469 32.500 0.012 0.000 0.726 282 K HN 0.933 nan 8.250 nan 0.000 0.442 283 C N -3.033 116.276 119.300 0.016 0.000 3.119 283 C HA 0.804 5.194 4.460 -0.117 0.000 0.359 283 C C 1.928 176.914 174.990 -0.007 0.000 1.486 283 C CA -0.603 58.428 59.018 0.021 0.000 1.556 283 C CB 1.075 28.830 27.740 0.025 0.000 2.063 283 C HN 0.476 nan 8.230 nan 0.000 0.454 284 G N 0.106 108.894 108.800 -0.021 0.000 2.394 284 G HA2 0.165 4.055 3.960 -0.117 0.000 0.214 284 G HA3 0.165 4.055 3.960 -0.117 0.000 0.214 284 G C 1.646 176.514 174.900 -0.054 0.000 1.176 284 G CA 1.103 46.171 45.100 -0.053 0.000 0.786 284 G HN 1.472 nan 8.290 nan 0.000 0.533 285 A N 0.579 123.369 122.820 -0.050 0.000 2.148 285 A HA -0.088 4.162 4.320 -0.117 0.000 0.222 285 A C 1.466 179.037 177.584 -0.023 0.000 1.161 285 A CA 1.844 53.858 52.037 -0.038 0.000 0.662 285 A CB -0.187 18.795 19.000 -0.030 0.000 0.799 285 A HN 0.285 nan 8.150 nan 0.000 0.466 286 D N -0.717 119.670 120.400 -0.022 0.000 2.615 286 D HA 0.315 4.885 4.640 -0.117 0.000 0.236 286 D C -0.444 175.841 176.300 -0.024 0.000 1.233 286 D CA 0.077 54.067 54.000 -0.016 0.000 0.829 286 D CB 0.178 40.972 40.800 -0.010 0.000 1.024 286 D HN 0.395 nan 8.370 nan 0.000 0.490 287 I N 2.884 123.433 120.570 -0.035 0.000 2.362 287 I HA 0.183 4.283 4.170 -0.117 0.000 0.289 287 I C -2.053 174.040 176.117 -0.041 0.000 0.994 287 I CA -2.030 59.239 61.300 -0.052 0.000 1.158 287 I CB 2.045 39.999 38.000 -0.078 0.000 1.315 287 I HN -0.286 nan 8.210 nan 0.000 0.451 288 P HA 0.182 nan 4.420 nan 0.000 0.271 288 P C -0.585 176.705 177.300 -0.016 0.000 1.233 288 P CA 0.174 63.265 63.100 -0.015 0.000 0.764 288 P CB 0.767 32.459 31.700 -0.014 0.000 0.825 289 I N 2.863 123.455 120.570 0.036 0.000 2.325 289 I HA 0.157 4.257 4.170 -0.117 0.000 0.291 289 I C 1.175 177.372 176.117 0.133 0.000 1.019 289 I CA -0.631 60.727 61.300 0.098 0.000 1.302 289 I CB 0.999 39.070 38.000 0.118 0.000 1.401 289 I HN 0.410 nan 8.210 nan 0.000 0.485 290 E N 7.718 128.047 120.200 0.215 0.000 2.259 290 E HA 0.151 4.431 4.350 -0.117 0.000 0.281 290 E C -0.771 175.908 176.600 0.130 0.000 1.037 290 E CA -0.349 56.161 56.400 0.183 0.000 0.854 290 E CB 0.801 30.648 29.700 0.245 0.000 1.051 290 E HN 0.516 nan 8.360 nan 0.000 0.409 291 E N 4.470 124.718 120.200 0.081 0.000 2.151 291 E HA 0.295 4.575 4.350 -0.117 0.000 0.275 291 E C -0.362 176.254 176.600 0.026 0.000 0.936 291 E CA -0.556 55.865 56.400 0.036 0.000 0.777 291 E CB 1.797 31.549 29.700 0.088 0.000 1.108 291 E HN 0.442 nan 8.360 nan 0.000 0.401 292 R N 0.955 121.448 120.500 -0.012 0.000 2.719 292 R HA 0.177 4.447 4.340 -0.117 0.000 0.233 292 R C -0.125 176.175 176.300 -0.001 0.000 1.257 292 R CA -0.949 55.146 56.100 -0.008 0.000 1.109 292 R CB 0.558 30.838 30.300 -0.034 0.000 1.447 292 R HN 0.457 nan 8.270 nan 0.000 0.537 293 D N 1.203 121.604 120.400 0.002 0.000 2.658 293 D HA -0.060 4.510 4.640 -0.117 0.000 0.230 293 D C -1.619 174.684 176.300 0.004 0.000 1.118 293 D CA -0.829 53.176 54.000 0.008 0.000 0.848 293 D CB 0.976 41.779 40.800 0.005 0.000 1.160 293 D HN 0.143 nan 8.370 nan 0.000 0.497 294 P HA -0.137 nan 4.420 nan 0.000 0.216 294 P C 0.917 178.220 177.300 0.006 0.000 1.150 294 P CA 0.943 64.053 63.100 0.017 0.000 0.837 294 P CB 0.250 31.967 31.700 0.028 0.000 0.786 295 E N -0.057 120.145 120.200 0.005 0.000 2.331 295 E HA -0.203 4.077 4.350 -0.117 0.000 0.199 295 E C 1.617 178.211 176.600 -0.009 0.000 1.008 295 E CA 0.861 57.261 56.400 -0.000 0.000 0.843 295 E CB -0.541 29.160 29.700 0.002 0.000 0.761 295 E HN 0.527 nan 8.360 nan 0.000 0.507 296 E N 0.191 120.381 120.200 -0.015 0.000 2.333 296 E HA -0.096 4.184 4.350 -0.117 0.000 0.198 296 E C 1.576 178.158 176.600 -0.029 0.000 1.007 296 E CA 0.740 57.123 56.400 -0.028 0.000 0.845 296 E CB 0.278 29.953 29.700 -0.042 0.000 0.766 296 E HN 0.098 nan 8.360 nan 0.000 0.507 297 V N 0.003 119.904 119.914 -0.021 0.000 3.661 297 V HA 0.069 4.119 4.120 -0.117 0.000 0.271 297 V C 1.597 177.686 176.094 -0.009 0.000 1.315 297 V CA 0.301 62.590 62.300 -0.018 0.000 1.072 297 V CB 0.073 31.887 31.823 -0.015 0.000 0.830 297 V HN 0.090 nan 8.190 nan 0.000 0.443 298 R N 0.908 121.405 120.500 -0.005 0.000 2.362 298 R HA 0.276 4.546 4.340 -0.117 0.000 0.227 298 R C 0.361 176.658 176.300 -0.004 0.000 0.905 298 R CA 0.161 56.260 56.100 -0.002 0.000 1.067 298 R CB 0.438 30.739 30.300 0.003 0.000 1.078 298 R HN 0.747 nan 8.270 nan 0.000 0.516 299 Q N -0.596 119.199 119.800 -0.007 0.000 2.776 299 Q HA 0.426 4.696 4.340 -0.117 0.000 0.289 299 Q C -1.768 174.225 176.000 -0.012 0.000 0.912 299 Q CA -0.982 54.816 55.803 -0.008 0.000 0.789 299 Q CB 1.199 29.934 28.738 -0.006 0.000 1.498 299 Q HN -0.034 nan 8.270 nan 0.000 0.408 300 I N 0.726 121.288 120.570 -0.012 0.000 2.644 300 I HA 0.385 4.485 4.170 -0.117 0.000 0.291 300 I C -0.838 175.270 176.117 -0.015 0.000 1.180 300 I CA 0.097 61.388 61.300 -0.016 0.000 1.040 300 I CB 2.460 40.450 38.000 -0.017 0.000 1.255 300 I HN 0.871 nan 8.210 nan 0.000 0.422 301 S N 4.877 120.567 115.700 -0.017 0.000 3.559 301 S HA -0.113 4.287 4.470 -0.117 0.000 0.369 301 S C 1.199 175.791 174.600 -0.012 0.000 0.987 301 S CA 1.199 59.389 58.200 -0.017 0.000 1.187 301 S CB -1.998 61.191 63.200 -0.019 0.000 0.914 301 S HN 2.191 nan 8.310 nan 0.000 0.480 302 G N -1.431 107.363 108.800 -0.010 0.000 2.189 302 G HA2 -0.239 3.651 3.960 -0.117 0.000 0.267 302 G HA3 -0.239 3.651 3.960 -0.117 0.000 0.267 302 G C 0.197 175.093 174.900 -0.006 0.000 0.975 302 G CA 0.475 45.570 45.100 -0.007 0.000 0.644 302 G HN 2.117 nan 8.290 nan 0.000 0.537 303 V N -1.045 118.865 119.914 -0.007 0.000 2.350 303 V HA 0.760 4.810 4.120 -0.117 0.000 0.285 303 V C 0.696 176.787 176.094 -0.005 0.000 1.014 303 V CA -0.935 61.362 62.300 -0.006 0.000 0.831 303 V CB 1.287 33.106 31.823 -0.006 0.000 1.000 303 V HN 0.690 nan 8.190 nan 0.000 0.433 304 R N 2.590 123.088 120.500 -0.004 0.000 2.570 304 R HA 0.241 4.511 4.340 -0.117 0.000 0.277 304 R C 0.335 176.633 176.300 -0.003 0.000 1.039 304 R CA 0.706 56.805 56.100 -0.003 0.000 1.065 304 R CB 0.547 30.846 30.300 -0.001 0.000 0.964 304 R HN 0.915 nan 8.270 nan 0.000 0.428 305 T N -1.398 113.154 114.554 -0.004 0.000 3.091 305 T HA 0.477 4.757 4.350 -0.117 0.000 0.277 305 T C 0.142 174.841 174.700 -0.002 0.000 0.996 305 T CA 0.059 62.157 62.100 -0.004 0.000 0.897 305 T CB 0.566 69.430 68.868 -0.006 0.000 1.109 305 T HN 0.820 nan 8.240 nan 0.000 0.534 306 A N 1.234 124.053 122.820 -0.001 0.000 2.586 306 A HA 0.753 5.003 4.320 -0.117 0.000 0.290 306 A C -3.188 174.397 177.584 0.002 0.000 1.086 306 A CA -1.565 50.473 52.037 0.001 0.000 0.665 306 A CB 0.154 19.155 19.000 0.003 0.000 1.279 306 A HN 0.087 nan 8.150 nan 0.000 0.423 307 P HA 0.164 nan 4.420 nan 0.000 0.263 307 P C 0.866 178.169 177.300 0.005 0.000 1.195 307 P CA 0.434 63.536 63.100 0.004 0.000 0.762 307 P CB 0.808 32.510 31.700 0.005 0.000 0.799 308 S N 2.473 118.176 115.700 0.005 0.000 2.428 308 S HA -0.221 4.179 4.470 -0.117 0.000 0.240 308 S C 1.167 175.771 174.600 0.008 0.000 1.036 308 S CA 1.921 60.124 58.200 0.005 0.000 1.009 308 S CB -0.833 62.370 63.200 0.005 0.000 0.803 308 S HN 0.718 nan 8.310 nan 0.000 0.486 309 N N -0.330 118.374 118.700 0.008 0.000 2.200 309 N HA 0.182 4.852 4.740 -0.117 0.000 0.224 309 N C -0.103 175.414 175.510 0.011 0.000 1.179 309 N CA -0.317 52.739 53.050 0.010 0.000 0.877 309 N CB 0.436 38.928 38.487 0.008 0.000 1.072 309 N HN 0.110 nan 8.380 nan 0.000 0.519 310 V N 2.407 122.328 119.914 0.012 0.000 2.599 310 V HA 0.140 4.190 4.120 -0.117 0.000 0.300 310 V C -2.052 174.054 176.094 0.020 0.000 1.034 310 V CA -1.235 61.073 62.300 0.014 0.000 1.115 310 V CB 0.589 32.419 31.823 0.013 0.000 0.934 310 V HN 0.175 nan 8.190 nan 0.000 0.485 311 P HA 0.245 nan 4.420 nan 0.000 0.268 311 P C -1.045 176.283 177.300 0.046 0.000 1.205 311 P CA 0.294 63.412 63.100 0.030 0.000 0.771 311 P CB 0.721 32.433 31.700 0.021 0.000 0.858 312 V N 0.757 120.712 119.914 0.067 0.000 3.007 312 V HA 0.598 4.648 4.120 -0.117 0.000 0.311 312 V C -1.440 174.765 176.094 0.186 0.000 1.120 312 V CA -1.089 61.270 62.300 0.098 0.000 0.980 312 V CB 2.208 34.068 31.823 0.062 0.000 1.033 312 V HN 0.445 nan 8.190 nan 0.000 0.429 313 F N 3.674 123.623 119.950 -0.001 0.000 2.375 313 F HA 0.622 5.079 4.527 -0.116 0.000 0.361 313 F C 0.084 175.883 175.800 -0.002 0.000 1.117 313 F CA -0.529 57.472 58.000 0.002 0.000 1.037 313 F CB 1.178 40.181 39.000 0.005 0.000 1.192 313 F HN 0.750 nan 8.300 nan 0.000 0.452 314 N N 8.311 126.979 118.700 -0.053 0.000 3.012 314 N HA 0.313 4.983 4.740 -0.117 0.000 0.270 314 N C -2.913 172.427 175.510 -0.283 0.000 1.469 314 N CA -2.269 50.664 53.050 -0.194 0.000 0.928 314 N CB 0.804 39.251 38.487 -0.066 0.000 1.219 314 N HN 0.238 nan 8.380 nan 0.000 0.492 315 P HA 0.192 nan 4.420 nan 0.000 0.284 315 P C -0.088 177.037 177.300 -0.292 0.000 1.253 315 P CA -0.234 62.644 63.100 -0.371 0.000 0.800 315 P CB 1.931 33.308 31.700 -0.538 0.000 0.961 316 A N 2.890 125.553 122.820 -0.262 0.000 2.147 316 A HA 0.308 4.558 4.320 -0.117 0.000 0.211 316 A C 0.228 177.231 177.584 -0.969 0.000 1.160 316 A CA 0.669 52.324 52.037 -0.637 0.000 0.781 316 A CB -0.376 18.146 19.000 -0.796 0.000 0.842 316 A HN 0.527 nan 8.150 nan 0.000 0.475 317 F N -0.866 119.047 119.950 -0.062 0.000 2.645 317 F HA 0.506 4.962 4.527 -0.118 0.000 0.310 317 F C -0.754 175.026 175.800 -0.033 0.000 1.102 317 F CA -1.281 56.696 58.000 -0.037 0.000 0.952 317 F CB 1.601 40.581 39.000 -0.034 0.000 1.326 317 F HN 0.178 nan 8.300 nan 0.000 0.456 318 D N -0.220 120.287 120.400 0.180 0.000 2.585 318 D HA 0.721 5.291 4.640 -0.117 0.000 0.254 318 D C -1.225 175.094 176.300 0.032 0.000 1.067 318 D CA -0.489 53.575 54.000 0.106 0.000 1.090 318 D CB 1.667 42.566 40.800 0.165 0.000 1.408 318 D HN 0.409 nan 8.370 nan 0.000 0.554 319 I N -0.289 120.200 120.570 -0.136 0.000 2.433 319 I HA 0.351 4.451 4.170 -0.117 0.000 0.292 319 I C -0.588 175.224 176.117 -0.507 0.000 1.001 319 I CA -0.756 60.401 61.300 -0.239 0.000 1.119 319 I CB 2.313 40.182 38.000 -0.217 0.000 1.289 319 I HN 0.286 nan 8.210 nan 0.000 0.438 320 T N 6.869 121.264 114.554 -0.264 0.000 2.801 320 T HA 0.314 4.594 4.350 -0.117 0.000 0.306 320 T C -2.477 172.113 174.700 -0.184 0.000 1.020 320 T CA -1.353 60.616 62.100 -0.218 0.000 0.948 320 T CB 0.881 69.736 68.868 -0.022 0.000 0.962 320 T HN 0.350 nan 8.240 nan 0.000 0.465 321 P HA 0.004 nan 4.420 nan 0.000 0.267 321 P C 1.170 178.376 177.300 -0.156 0.000 1.205 321 P CA -0.228 62.746 63.100 -0.209 0.000 0.765 321 P CB 0.500 32.062 31.700 -0.230 0.000 0.828 322 H N 2.504 121.565 119.070 -0.014 0.000 2.538 322 H HA -0.173 4.313 4.556 -0.117 0.000 0.294 322 H C 0.125 175.534 175.328 0.135 0.000 1.083 322 H CA 1.259 57.318 56.048 0.018 0.000 1.233 322 H CB -0.623 29.198 29.762 0.099 0.000 1.360 322 H HN 0.314 nan 8.280 nan 0.000 0.571 323 D N 1.525 121.823 120.400 -0.170 0.000 2.219 323 D HA -0.064 4.506 4.640 -0.117 0.000 0.205 323 D C 2.199 178.535 176.300 0.061 0.000 0.970 323 D CA 0.555 54.554 54.000 -0.002 0.000 0.851 323 D CB -0.181 40.557 40.800 -0.104 0.000 0.943 323 D HN 0.474 nan 8.370 nan 0.000 0.488 324 L N 0.073 121.303 121.223 0.011 0.000 2.567 324 L HA 0.202 4.472 4.340 -0.117 0.000 0.225 324 L C 0.649 177.551 176.870 0.054 0.000 1.119 324 L CA 0.024 54.847 54.840 -0.028 0.000 0.871 324 L CB 0.185 42.154 42.059 -0.150 0.000 1.036 324 L HN -0.129 nan 8.230 nan 0.000 0.459 325 I N -0.852 119.824 120.570 0.178 0.000 2.331 325 I HA 0.098 4.198 4.170 -0.117 0.000 0.292 325 I C 1.062 177.398 176.117 0.365 0.000 0.998 325 I CA -0.028 61.456 61.300 0.307 0.000 1.267 325 I CB 1.829 39.927 38.000 0.163 0.000 1.386 325 I HN -0.072 nan 8.210 nan 0.000 0.476 326 S N 3.726 119.624 115.700 0.330 0.000 2.446 326 S HA 0.185 4.585 4.470 -0.117 0.000 0.225 326 S C 0.731 175.621 174.600 0.484 0.000 1.016 326 S CA 0.435 58.834 58.200 0.332 0.000 0.943 326 S CB 0.234 63.543 63.200 0.181 0.000 0.786 326 S HN 0.906 nan 8.310 nan 0.000 0.508 327 G N 0.223 109.357 108.800 0.557 0.000 2.632 327 G HA2 0.588 4.478 3.960 -0.117 0.000 0.292 327 G HA3 0.588 4.478 3.960 -0.117 0.000 0.292 327 G C -1.764 173.369 174.900 0.390 0.000 1.465 327 G CA -0.832 44.585 45.100 0.530 0.000 0.824 327 G HN 0.157 nan 8.290 nan 0.000 0.509 328 I N 0.909 121.658 120.570 0.298 0.000 2.465 328 I HA 0.487 4.587 4.170 -0.117 0.000 0.291 328 I C -0.561 175.629 176.117 0.122 0.000 1.014 328 I CA -0.839 60.567 61.300 0.176 0.000 1.093 328 I CB 2.127 40.234 38.000 0.179 0.000 1.267 328 I HN 0.231 nan 8.210 nan 0.000 0.431 329 I N 5.315 125.927 120.570 0.070 0.000 2.406 329 I HA 0.467 4.567 4.170 -0.117 0.000 0.290 329 I C 0.230 176.368 176.117 0.034 0.000 0.999 329 I CA -0.254 61.053 61.300 0.011 0.000 1.124 329 I CB 2.063 40.028 38.000 -0.059 0.000 1.289 329 I HN 0.625 nan 8.210 nan 0.000 0.441 330 T N 0.282 114.840 114.554 0.005 0.000 2.693 330 T HA 0.292 4.572 4.350 -0.117 0.000 0.278 330 T C 0.758 175.423 174.700 -0.059 0.000 0.994 330 T CA -0.624 61.472 62.100 -0.006 0.000 1.033 330 T CB 1.418 70.261 68.868 -0.041 0.000 1.342 330 T HN 0.611 nan 8.240 nan 0.000 0.538 331 E N 0.355 120.508 120.200 -0.079 0.000 2.418 331 E HA -0.031 4.249 4.350 -0.117 0.000 0.197 331 E C 1.154 177.692 176.600 -0.103 0.000 1.026 331 E CA 0.556 56.903 56.400 -0.089 0.000 0.862 331 E CB -0.094 29.553 29.700 -0.087 0.000 0.799 331 E HN 0.482 nan 8.360 nan 0.000 0.518 332 K N 0.704 121.030 120.400 -0.124 0.000 2.242 332 K HA 0.215 4.465 4.320 -0.117 0.000 0.200 332 K C 1.242 177.778 176.600 -0.106 0.000 1.050 332 K CA 0.992 57.201 56.287 -0.130 0.000 0.981 332 K CB 0.853 33.244 32.500 -0.182 0.000 0.795 332 K HN 0.287 nan 8.250 nan 0.000 0.477 333 G N 0.663 109.406 108.800 -0.095 0.000 2.373 333 G HA2 0.123 4.013 3.960 -0.117 0.000 0.250 333 G HA3 0.123 4.013 3.960 -0.117 0.000 0.250 333 G C -1.585 173.276 174.900 -0.065 0.000 1.304 333 G CA -0.896 44.154 45.100 -0.082 0.000 0.948 333 G HN -0.025 nan 8.290 nan 0.000 0.474 334 I N 1.950 122.485 120.570 -0.058 0.000 2.437 334 I HA 0.325 4.425 4.170 -0.117 0.000 0.279 334 I C 0.269 176.395 176.117 0.015 0.000 1.028 334 I CA -0.468 60.814 61.300 -0.031 0.000 1.142 334 I CB 1.240 39.190 38.000 -0.084 0.000 1.266 334 I HN 0.528 nan 8.210 nan 0.000 0.461 335 M N 4.027 123.674 119.600 0.078 0.000 2.319 335 M HA 0.245 4.655 4.480 -0.117 0.000 0.343 335 M C 0.957 177.368 176.300 0.184 0.000 1.364 335 M CA -0.355 55.005 55.300 0.099 0.000 1.292 335 M CB -0.081 32.609 32.600 0.150 0.000 1.432 335 M HN 0.541 nan 8.290 nan 0.000 0.448 336 T N -0.628 113.967 114.554 0.069 0.000 3.215 336 T HA 0.448 4.728 4.350 -0.117 0.000 0.254 336 T C 0.685 175.324 174.700 -0.102 0.000 1.149 336 T CA 0.261 62.424 62.100 0.106 0.000 1.042 336 T CB -0.270 68.647 68.868 0.083 0.000 0.966 336 T HN 0.929 nan 8.240 nan 0.000 0.534 337 G N 0.583 109.055 108.800 -0.547 0.000 2.355 337 G HA2 0.372 4.262 3.960 -0.117 0.000 0.296 337 G HA3 0.372 4.262 3.960 -0.117 0.000 0.296 337 G C -0.794 173.636 174.900 -0.783 0.000 1.507 337 G CA -0.467 44.125 45.100 -0.847 0.000 0.823 337 G HN 0.334 nan 8.290 nan 0.000 0.569 338 N N -1.136 117.175 118.700 -0.649 0.000 2.708 338 N HA -0.213 4.457 4.740 -0.117 0.000 0.255 338 N C 0.400 175.723 175.510 -0.312 0.000 1.046 338 N CA 1.301 54.145 53.050 -0.343 0.000 0.715 338 N CB -1.594 36.776 38.487 -0.197 0.000 0.895 338 N HN 0.713 nan 8.380 nan 0.000 0.545 339 Y N -0.882 119.373 120.300 -0.075 0.000 2.574 339 Y HA 0.023 4.503 4.550 -0.116 0.000 0.294 339 Y C 2.142 178.030 175.900 -0.019 0.000 1.142 339 Y CA 0.604 58.693 58.100 -0.019 0.000 1.314 339 Y CB 0.070 38.539 38.460 0.016 0.000 0.991 339 Y HN 0.287 nan 8.280 nan 0.000 0.555 340 E N 1.002 121.226 120.200 0.039 0.000 2.015 340 E HA -0.200 4.080 4.350 -0.117 0.000 0.191 340 E C 2.103 178.731 176.600 0.046 0.000 0.991 340 E CA 1.409 57.828 56.400 0.032 0.000 0.802 340 E CB -0.018 29.671 29.700 -0.019 0.000 0.759 340 E HN 0.449 nan 8.360 nan 0.000 0.447 341 E N 1.215 121.420 120.200 0.009 0.000 2.015 341 E HA -0.158 4.122 4.350 -0.117 0.000 0.191 341 E C 1.853 178.464 176.600 0.019 0.000 0.991 341 E CA 1.419 57.824 56.400 0.009 0.000 0.802 341 E CB -0.394 29.297 29.700 -0.016 0.000 0.759 341 E HN 0.109 nan 8.360 nan 0.000 0.447 342 E N 0.353 120.555 120.200 0.003 0.000 2.200 342 E HA -0.252 4.029 4.350 -0.117 0.000 0.211 342 E C 2.339 178.950 176.600 0.019 0.000 1.048 342 E CA 1.751 58.152 56.400 0.002 0.000 0.851 342 E CB -0.493 29.213 29.700 0.011 0.000 0.747 342 E HN 0.447 nan 8.360 nan 0.000 0.462 343 I N 0.414 121.037 120.570 0.090 0.000 2.202 343 I HA -0.250 3.850 4.170 -0.117 0.000 0.242 343 I C 2.620 178.850 176.117 0.190 0.000 1.091 343 I CA 1.213 62.603 61.300 0.151 0.000 1.368 343 I CB -0.178 38.000 38.000 0.296 0.000 1.058 343 I HN 0.063 nan 8.210 nan 0.000 0.410 344 E N 0.617 120.896 120.200 0.132 0.000 2.118 344 E HA -0.259 4.021 4.350 -0.117 0.000 0.195 344 E C 2.178 178.820 176.600 0.070 0.000 0.992 344 E CA 1.404 57.868 56.400 0.107 0.000 0.804 344 E CB 0.023 29.758 29.700 0.059 0.000 0.741 344 E HN 0.346 nan 8.360 nan 0.000 0.458 345 Q N -0.171 119.644 119.800 0.025 0.000 1.917 345 Q HA -0.168 4.102 4.340 -0.117 0.000 0.205 345 Q C 2.292 178.262 176.000 -0.049 0.000 0.988 345 Q CA 1.386 57.180 55.803 -0.014 0.000 0.851 345 Q CB -0.613 28.105 28.738 -0.032 0.000 0.916 345 Q HN 0.306 nan 8.270 nan 0.000 0.424 346 L N 0.364 121.518 121.223 -0.115 0.000 2.026 346 L HA -0.229 4.041 4.340 -0.117 0.000 0.231 346 L C 0.750 177.431 176.870 -0.315 0.000 1.095 346 L CA 1.644 56.312 54.840 -0.285 0.000 0.810 346 L CB -0.839 40.919 42.059 -0.501 0.000 0.909 346 L HN 0.128 nan 8.230 nan 0.000 0.444 347 F N 0.637 120.510 119.950 -0.128 0.000 2.557 347 F HA 0.181 4.637 4.527 -0.118 0.000 0.384 347 F C 0.526 176.287 175.800 -0.066 0.000 1.057 347 F CA 0.575 58.510 58.000 -0.108 0.000 1.169 347 F CB -0.022 38.914 39.000 -0.106 0.000 1.070 347 F HN 0.022 nan 8.300 nan 0.000 0.554 348 K N 2.635 123.117 120.400 0.137 0.000 2.579 348 K HA 0.606 4.856 4.320 -0.117 0.000 0.257 348 K C -0.516 176.115 176.600 0.052 0.000 0.950 348 K CA -0.858 55.473 56.287 0.073 0.000 0.862 348 K CB 2.174 34.685 32.500 0.018 0.000 1.317 348 K HN 0.815 nan 8.250 nan 0.000 0.436 349 G N 0.000 108.829 108.800 0.048 0.000 5.446 349 G HA2 0.000 3.890 3.960 -0.117 0.000 0.244 349 G HA3 0.000 3.890 3.960 -0.117 0.000 0.244 349 G CA 0.000 45.120 45.100 0.033 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925