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 1w63_1_V DATA FIRST_RESID 2 DATA SEQUENCE SASAVYVLDL KGKVLICRNY RGDVDMSEVE HFMPILMEKE EEGMLSPILA DATA SEQUENCE HGGVRFMWIK HNNLYLVATS KKNACVSLVF SFLYKVVQVF SEYFKELEEE DATA SEQUENCE SIRDNFVIIY ELLDELMDFG YPQTTDSKIL QEFITQEGHK LETGXXXXXX DATA SEQUENCE XXXXXVSWRS EGIKYRKNEV FLDVIEAVNL LVSANGNVLR SEIVGSIKMR DATA SEQUENCE VFLSGMPELR LGLNDKVXXX XXXXXXXXXX ELEDVKFHQC VRLSRFENDR DATA SEQUENCE TISFIPPDGE FELMSYRLNT HVKPLIWIES VIEKHSHSRI EYMVKAKSQF DATA SEQUENCE KRRSTANNVE IHIPVPNDAD SPKFKTTVGS VKWVPENSEI VWSVKSFPGG DATA SEQUENCE KEYLMRAHFG LXXXXXXXXX XKPPISVKFE IPYFTTSGIQ VRYLKIIEKS DATA SEQUENCE GYQAIPWVRY ITQNGDYQLR TQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.461 174.600 -0.231 0.000 1.055 2 S CA 0.000 58.039 58.200 -0.268 0.000 1.107 2 S CB 0.000 63.014 63.200 -0.310 0.000 0.593 3 A N 1.165 123.840 122.820 -0.243 0.000 2.409 3 A HA 0.733 5.053 4.320 -0.000 0.000 0.267 3 A C 0.533 177.983 177.584 -0.222 0.000 1.127 3 A CA 0.203 52.133 52.037 -0.178 0.000 0.795 3 A CB 0.196 19.129 19.000 -0.111 0.000 1.061 3 A HN 0.730 nan 8.150 nan 0.000 0.502 4 S N 0.450 116.053 115.700 -0.161 0.000 2.603 4 S HA 0.547 5.017 4.470 -0.000 0.000 0.232 4 S C 0.282 174.868 174.600 -0.024 0.000 1.016 4 S CA 0.499 58.618 58.200 -0.134 0.000 0.976 4 S CB 0.251 63.371 63.200 -0.133 0.000 0.921 4 S HN 1.466 nan 8.310 nan 0.000 0.516 5 A N 0.765 123.576 122.820 -0.013 0.000 2.599 5 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 5 A C -1.699 175.929 177.584 0.073 0.000 1.055 5 A CA -0.550 51.528 52.037 0.068 0.000 0.683 5 A CB 1.076 20.164 19.000 0.146 0.000 1.278 5 A HN 0.111 nan 8.150 nan 0.000 0.412 6 V N 1.799 121.738 119.914 0.041 0.000 2.668 6 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 6 V C -1.268 174.845 176.094 0.031 0.000 1.071 6 V CA -0.506 61.834 62.300 0.066 0.000 0.894 6 V CB 1.249 33.057 31.823 -0.023 0.000 1.008 6 V HN 0.858 nan 8.190 nan 0.000 0.425 7 Y N 2.739 122.971 120.300 -0.112 0.000 2.753 7 Y HA 0.872 5.422 4.550 -0.000 0.000 0.324 7 Y C -0.101 175.722 175.900 -0.128 0.000 1.147 7 Y CA -1.641 56.392 58.100 -0.112 0.000 1.173 7 Y CB 1.922 40.305 38.460 -0.129 0.000 1.361 7 Y HN 0.308 nan 8.280 nan 0.000 0.545 8 V N 2.471 122.428 119.914 0.071 0.000 2.610 8 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 8 V C -0.848 175.239 176.094 -0.011 0.000 1.055 8 V CA -0.793 61.491 62.300 -0.028 0.000 0.902 8 V CB 1.103 32.846 31.823 -0.132 0.000 1.030 8 V HN 0.518 nan 8.190 nan 0.000 0.448 9 L N 3.227 124.456 121.223 0.012 0.000 2.298 9 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 9 L C -0.554 176.311 176.870 -0.009 0.000 1.010 9 L CA -0.810 54.048 54.840 0.030 0.000 0.812 9 L CB 1.981 44.087 42.059 0.078 0.000 1.331 9 L HN 0.707 nan 8.230 nan 0.000 0.450 10 D N 0.412 120.804 120.400 -0.014 0.000 2.256 10 D HA 0.303 4.943 4.640 -0.000 0.000 0.246 10 D C 0.778 177.022 176.300 -0.092 0.000 1.042 10 D CA -0.639 53.311 54.000 -0.083 0.000 0.841 10 D CB 2.066 42.834 40.800 -0.053 0.000 1.223 10 D HN 0.290 nan 8.370 nan 0.000 0.470 11 L N 2.208 123.288 121.223 -0.238 0.000 2.403 11 L HA -0.388 3.952 4.340 -0.000 0.000 0.237 11 L C 2.472 179.344 176.870 0.003 0.000 1.138 11 L CA 2.991 57.696 54.840 -0.225 0.000 0.841 11 L CB -1.775 40.188 42.059 -0.161 0.000 0.979 11 L HN 0.690 nan 8.230 nan 0.000 0.435 12 K N -0.432 119.970 120.400 0.002 0.000 2.207 12 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 12 K C 1.364 178.020 176.600 0.094 0.000 1.046 12 K CA 1.839 58.147 56.287 0.035 0.000 0.929 12 K CB -0.498 32.011 32.500 0.015 0.000 0.720 12 K HN 0.684 nan 8.250 nan 0.000 0.463 13 G N 0.278 109.169 108.800 0.151 0.000 2.141 13 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 13 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 13 G C -0.159 174.828 174.900 0.145 0.000 0.984 13 G CA 0.340 45.574 45.100 0.224 0.000 0.660 13 G HN 0.414 nan 8.290 nan 0.000 0.525 14 K N 0.554 121.013 120.400 0.097 0.000 2.118 14 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 14 K C 0.883 177.531 176.600 0.080 0.000 0.991 14 K CA -0.492 55.843 56.287 0.080 0.000 0.916 14 K CB 1.592 34.128 32.500 0.060 0.000 1.041 14 K HN 0.466 nan 8.250 nan 0.000 0.455 15 V N 7.179 127.149 119.914 0.093 0.000 2.475 15 V HA -0.080 4.040 4.120 -0.000 0.000 0.292 15 V C 0.842 176.992 176.094 0.095 0.000 1.003 15 V CA 0.127 62.500 62.300 0.120 0.000 1.120 15 V CB 0.229 32.144 31.823 0.152 0.000 0.937 15 V HN 0.803 nan 8.190 nan 0.000 0.476 16 L N 7.306 128.571 121.223 0.071 0.000 2.130 16 L HA 0.449 4.789 4.340 -0.000 0.000 0.200 16 L C 0.489 177.393 176.870 0.057 0.000 1.075 16 L CA 1.462 56.329 54.840 0.044 0.000 0.768 16 L CB 0.376 42.422 42.059 -0.022 0.000 0.933 16 L HN 0.703 nan 8.230 nan 0.000 0.451 17 I N -0.454 120.115 120.570 -0.003 0.000 2.746 17 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 17 I C -1.527 174.508 176.117 -0.137 0.000 1.600 17 I CA -0.375 60.907 61.300 -0.030 0.000 1.019 17 I CB 1.273 39.166 38.000 -0.178 0.000 1.426 17 I HN 0.406 nan 8.210 nan 0.000 0.460 18 C N 4.891 124.078 119.300 -0.187 0.000 3.253 18 C HA 0.920 5.380 4.460 -0.000 0.000 0.362 18 C C -1.409 173.413 174.990 -0.280 0.000 1.487 18 C CA -0.757 58.092 59.018 -0.281 0.000 1.179 18 C CB 1.958 29.432 27.740 -0.444 0.000 1.660 18 C HN 1.102 nan 8.230 nan 0.000 0.438 19 R N 1.494 121.850 120.500 -0.239 0.000 2.651 19 R HA 0.605 4.945 4.340 -0.000 0.000 0.278 19 R C -1.646 174.590 176.300 -0.108 0.000 1.010 19 R CA -0.487 55.518 56.100 -0.158 0.000 0.896 19 R CB 1.094 31.305 30.300 -0.147 0.000 1.211 19 R HN 0.902 nan 8.270 nan 0.000 0.456 20 N N 3.952 122.569 118.700 -0.138 0.000 2.527 20 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 20 N C -0.675 174.818 175.510 -0.029 0.000 0.999 20 N CA -0.064 52.956 53.050 -0.049 0.000 0.935 20 N CB 0.407 38.857 38.487 -0.061 0.000 1.132 20 N HN 0.573 nan 8.380 nan 0.000 0.511 21 Y N 1.909 122.186 120.300 -0.038 0.000 2.490 21 Y HA 0.231 4.781 4.550 -0.000 0.000 0.281 21 Y C 1.509 177.388 175.900 -0.035 0.000 1.174 21 Y CA 0.026 58.125 58.100 -0.001 0.000 1.295 21 Y CB 0.241 38.693 38.460 -0.013 0.000 1.062 21 Y HN 0.476 nan 8.280 nan 0.000 0.522 22 R N -1.373 119.167 120.500 0.067 0.000 3.768 22 R HA 0.639 4.979 4.340 -0.000 0.000 0.220 22 R C -0.848 175.472 176.300 0.034 0.000 1.021 22 R CA -0.253 55.832 56.100 -0.025 0.000 0.793 22 R CB 0.323 30.484 30.300 -0.232 0.000 1.507 22 R HN -0.022 nan 8.270 nan 0.000 0.397 23 G N 1.337 110.144 108.800 0.012 0.000 3.712 23 G HA2 0.418 4.378 3.960 -0.000 0.000 0.327 23 G HA3 0.418 4.378 3.960 -0.000 0.000 0.327 23 G C -1.784 173.130 174.900 0.022 0.000 1.566 23 G CA -0.308 44.814 45.100 0.037 0.000 0.953 23 G HN 0.375 nan 8.290 nan 0.000 0.488 24 D N 1.615 122.024 120.400 0.016 0.000 2.964 24 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 24 D C 1.034 177.346 176.300 0.021 0.000 1.223 24 D CA -0.660 53.349 54.000 0.014 0.000 0.889 24 D CB 2.456 43.252 40.800 -0.006 0.000 1.609 24 D HN 0.028 nan 8.370 nan 0.000 0.523 25 V N 1.496 121.424 119.914 0.025 0.000 3.415 25 V HA -0.239 3.881 4.120 -0.000 0.000 0.273 25 V C 1.938 178.044 176.094 0.019 0.000 1.260 25 V CA 1.088 63.403 62.300 0.025 0.000 1.235 25 V CB -1.315 30.525 31.823 0.029 0.000 1.001 25 V HN 0.688 nan 8.190 nan 0.000 0.563 26 D N 1.090 121.509 120.400 0.032 0.000 4.769 26 D HA -0.405 4.235 4.640 -0.000 0.000 0.434 26 D C 1.874 178.217 176.300 0.072 0.000 1.471 26 D CA 2.883 56.930 54.000 0.079 0.000 1.222 26 D CB -0.178 40.667 40.800 0.075 0.000 0.703 26 D HN 0.438 nan 8.370 nan 0.000 0.751 27 M N -0.174 119.458 119.600 0.053 0.000 2.168 27 M HA -0.276 4.204 4.480 -0.000 0.000 0.248 27 M C 2.061 178.365 176.300 0.007 0.000 1.086 27 M CA 1.932 57.257 55.300 0.042 0.000 1.070 27 M CB -0.339 32.280 32.600 0.031 0.000 1.332 27 M HN 0.109 nan 8.290 nan 0.000 0.399 28 S N -0.981 114.689 115.700 -0.049 0.000 2.479 28 S HA -0.010 4.460 4.470 -0.000 0.000 0.157 28 S C 1.163 175.567 174.600 -0.327 0.000 1.101 28 S CA 0.081 58.172 58.200 -0.181 0.000 1.696 28 S CB -0.185 62.908 63.200 -0.179 0.000 0.580 28 S HN 0.292 nan 8.310 nan 0.000 0.407 29 E N 0.654 120.550 120.200 -0.508 0.000 2.816 29 E HA -0.288 4.062 4.350 -0.000 0.000 0.235 29 E C 1.699 178.231 176.600 -0.113 0.000 0.972 29 E CA 1.748 57.907 56.400 -0.402 0.000 1.534 29 E CB -1.485 28.164 29.700 -0.085 0.000 1.465 29 E HN 0.308 nan 8.360 nan 0.000 0.464 30 V N 0.658 120.536 119.914 -0.060 0.000 2.313 30 V HA -0.407 3.713 4.120 -0.000 0.000 0.253 30 V C 2.158 178.260 176.094 0.012 0.000 1.070 30 V CA 3.031 65.272 62.300 -0.097 0.000 1.057 30 V CB -0.373 31.282 31.823 -0.280 0.000 0.653 30 V HN 0.462 nan 8.190 nan 0.000 0.450 31 E N -0.902 119.282 120.200 -0.027 0.000 2.058 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 31 E C 2.024 178.706 176.600 0.137 0.000 0.997 31 E CA 1.943 58.372 56.400 0.048 0.000 0.801 31 E CB -0.326 29.394 29.700 0.034 0.000 0.746 31 E HN 0.913 nan 8.360 nan 0.000 0.450 32 H N -1.068 118.009 119.070 0.012 0.000 2.489 32 H HA -0.137 4.419 4.556 -0.000 0.000 0.293 32 H C 1.777 177.057 175.328 -0.080 0.000 1.066 32 H CA 0.382 56.414 56.048 -0.027 0.000 1.305 32 H CB -0.127 29.593 29.762 -0.070 0.000 1.386 32 H HN 0.192 nan 8.280 nan 0.000 0.551 33 F N 1.772 121.639 119.950 -0.139 0.000 2.153 33 F HA -0.460 4.067 4.527 -0.000 0.000 0.300 33 F C 2.583 178.227 175.800 -0.260 0.000 1.214 33 F CA 2.067 59.876 58.000 -0.318 0.000 1.248 33 F CB -0.705 38.172 39.000 -0.205 0.000 0.924 33 F HN 0.044 nan 8.300 nan 0.000 0.553 34 M N 0.596 120.096 119.600 -0.166 0.000 2.609 34 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 34 M C -0.749 175.367 176.300 -0.305 0.000 1.061 34 M CA 2.902 58.030 55.300 -0.285 0.000 1.068 34 M CB -2.023 30.581 32.600 0.007 0.000 1.258 34 M HN 0.114 nan 8.290 nan 0.000 0.471 35 P HA -0.230 nan 4.420 nan 0.000 0.218 35 P C 1.792 178.978 177.300 -0.190 0.000 1.165 35 P CA 2.073 65.096 63.100 -0.129 0.000 0.922 35 P CB -0.289 31.374 31.700 -0.062 0.000 0.794 36 I N -1.976 118.456 120.570 -0.230 0.000 2.091 36 I HA -0.274 3.896 4.170 -0.000 0.000 0.239 36 I C 2.347 178.270 176.117 -0.324 0.000 1.061 36 I CA 1.186 62.336 61.300 -0.249 0.000 1.317 36 I CB -0.888 36.941 38.000 -0.284 0.000 1.031 36 I HN -0.045 nan 8.210 nan 0.000 0.401 37 L N 0.827 121.724 121.223 -0.543 0.000 1.978 37 L HA -0.349 3.991 4.340 -0.000 0.000 0.235 37 L C 2.597 179.258 176.870 -0.348 0.000 1.094 37 L CA 2.303 56.787 54.840 -0.593 0.000 0.814 37 L CB -0.671 40.826 42.059 -0.936 0.000 0.911 37 L HN 0.165 nan 8.230 nan 0.000 0.442 38 M N -0.935 118.484 119.600 -0.302 0.000 2.405 38 M HA -0.368 4.112 4.480 -0.000 0.000 0.256 38 M C 2.162 178.386 176.300 -0.127 0.000 1.067 38 M CA 2.577 57.768 55.300 -0.182 0.000 1.073 38 M CB -0.825 31.691 32.600 -0.140 0.000 1.273 38 M HN 0.391 nan 8.290 nan 0.000 0.443 39 E N -0.164 119.966 120.200 -0.116 0.000 2.086 39 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 39 E C 1.885 178.447 176.600 -0.062 0.000 1.012 39 E CA 1.145 57.501 56.400 -0.073 0.000 0.812 39 E CB -0.103 29.554 29.700 -0.072 0.000 0.743 39 E HN 0.291 nan 8.360 nan 0.000 0.453 40 K N 0.524 120.872 120.400 -0.088 0.000 2.515 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 40 K C 1.620 178.196 176.600 -0.040 0.000 1.038 40 K CA 0.609 56.861 56.287 -0.058 0.000 0.967 40 K CB 0.055 32.516 32.500 -0.065 0.000 0.780 40 K HN 0.265 nan 8.250 nan 0.000 0.483 41 E N 0.368 120.533 120.200 -0.058 0.000 2.340 41 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 41 E C 0.961 177.549 176.600 -0.019 0.000 0.996 41 E CA 0.235 56.611 56.400 -0.040 0.000 0.869 41 E CB 0.419 30.077 29.700 -0.069 0.000 0.835 41 E HN 0.039 nan 8.360 nan 0.000 0.493 42 E N 1.131 121.324 120.200 -0.011 0.000 2.106 42 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 42 E C 1.257 177.876 176.600 0.033 0.000 0.984 42 E CA 0.930 57.346 56.400 0.026 0.000 0.806 42 E CB -0.047 29.678 29.700 0.042 0.000 0.750 42 E HN 0.395 nan 8.360 nan 0.000 0.458 43 E N -0.370 119.841 120.200 0.017 0.000 2.502 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 43 E C 1.176 177.789 176.600 0.023 0.000 1.062 43 E CA 0.339 56.751 56.400 0.021 0.000 0.867 43 E CB 0.052 29.759 29.700 0.011 0.000 0.888 43 E HN 0.343 nan 8.360 nan 0.000 0.510 44 G N 1.699 110.511 108.800 0.020 0.000 2.451 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G C 0.753 175.671 174.900 0.029 0.000 1.033 44 G CA 0.685 45.800 45.100 0.024 0.000 0.633 44 G HN 0.198 nan 8.290 nan 0.000 0.537 45 M N 1.217 120.832 119.600 0.025 0.000 3.763 45 M HA 0.300 4.780 4.480 -0.000 0.000 0.183 45 M C 0.783 177.107 176.300 0.039 0.000 1.544 45 M CA -0.211 55.106 55.300 0.029 0.000 1.722 45 M CB -0.948 31.665 32.600 0.022 0.000 1.155 45 M HN 0.365 nan 8.290 nan 0.000 0.528 46 L N 1.188 122.444 121.223 0.055 0.000 2.363 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.286 46 L C 0.033 176.986 176.870 0.138 0.000 1.106 46 L CA 0.038 54.931 54.840 0.089 0.000 0.859 46 L CB 0.377 42.490 42.059 0.091 0.000 1.223 46 L HN 0.356 nan 8.230 nan 0.000 0.446 47 S N 5.348 121.146 115.700 0.163 0.000 2.482 47 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 47 S C -1.990 172.771 174.600 0.269 0.000 1.091 47 S CA -1.374 56.921 58.200 0.160 0.000 1.057 47 S CB 1.891 65.150 63.200 0.099 0.000 1.031 47 S HN 0.455 nan 8.310 nan 0.000 0.485 48 P HA 0.214 nan 4.420 nan 0.000 0.251 48 P C -0.692 176.660 177.300 0.085 0.000 1.251 48 P CA 0.467 63.459 63.100 -0.179 0.000 0.763 48 P CB -0.112 31.457 31.700 -0.219 0.000 1.067 49 I N 0.114 120.815 120.570 0.219 0.000 2.583 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 49 I C -0.311 175.962 176.117 0.259 0.000 1.089 49 I CA -1.255 60.194 61.300 0.247 0.000 1.103 49 I CB 0.975 39.051 38.000 0.128 0.000 1.209 49 I HN -0.216 nan 8.210 nan 0.000 0.484 50 L N 4.089 125.518 121.223 0.342 0.000 2.399 50 L HA 0.804 5.144 4.340 -0.000 0.000 0.265 50 L C 0.674 177.672 176.870 0.214 0.000 1.089 50 L CA -0.164 54.790 54.840 0.189 0.000 0.802 50 L CB 1.261 43.322 42.059 0.002 0.000 1.180 50 L HN 0.646 nan 8.230 nan 0.000 0.454 51 A N 0.761 123.647 122.820 0.110 0.000 2.342 51 A HA 0.671 4.991 4.320 -0.000 0.000 0.323 51 A C -1.169 176.506 177.584 0.153 0.000 1.125 51 A CA -0.312 51.819 52.037 0.157 0.000 0.785 51 A CB 0.698 19.760 19.000 0.102 0.000 1.221 51 A HN 0.740 nan 8.150 nan 0.000 0.463 52 H N 1.441 120.598 119.070 0.144 0.000 3.277 52 H HA 0.383 4.939 4.556 -0.000 0.000 0.329 52 H C 0.787 176.216 175.328 0.167 0.000 1.034 52 H CA 0.317 56.450 56.048 0.140 0.000 1.530 52 H CB 0.861 30.735 29.762 0.186 0.000 1.837 52 H HN 1.640 nan 8.280 nan 0.000 0.493 53 G N 3.033 111.814 108.800 -0.031 0.000 2.219 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.271 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.271 53 G C 1.051 176.034 174.900 0.139 0.000 0.991 53 G CA 1.151 46.288 45.100 0.063 0.000 0.685 53 G HN 1.826 nan 8.290 nan 0.000 0.531 54 G N -3.046 105.849 108.800 0.159 0.000 2.173 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.174 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.174 54 G C -0.147 174.848 174.900 0.159 0.000 1.025 54 G CA 0.128 45.307 45.100 0.133 0.000 0.706 54 G HN 1.589 nan 8.290 nan 0.000 0.499 55 V N 0.289 120.348 119.914 0.242 0.000 2.482 55 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 55 V C 0.122 176.430 176.094 0.356 0.000 1.026 55 V CA -1.145 61.295 62.300 0.234 0.000 0.856 55 V CB 1.584 33.573 31.823 0.277 0.000 1.001 55 V HN 0.371 nan 8.190 nan 0.000 0.424 56 R N 3.578 124.198 120.500 0.200 0.000 2.536 56 R HA 0.767 5.107 4.340 -0.000 0.000 0.279 56 R C -1.260 175.185 176.300 0.242 0.000 1.001 56 R CA -0.468 55.820 56.100 0.314 0.000 1.027 56 R CB 0.780 31.187 30.300 0.177 0.000 1.096 56 R HN 0.495 nan 8.270 nan 0.000 0.502 57 F N 1.387 121.441 119.950 0.173 0.000 2.499 57 F HA 0.450 4.977 4.527 -0.000 0.000 0.333 57 F C -0.566 175.400 175.800 0.277 0.000 1.138 57 F CA -0.895 57.234 58.000 0.214 0.000 0.945 57 F CB 1.371 40.570 39.000 0.332 0.000 1.181 57 F HN 0.183 nan 8.300 nan 0.000 0.435 58 M N 5.262 125.033 119.600 0.285 0.000 2.180 58 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 58 M C -0.834 175.481 176.300 0.025 0.000 1.125 58 M CA -0.294 55.108 55.300 0.171 0.000 1.031 58 M CB 0.970 33.642 32.600 0.120 0.000 1.623 58 M HN 0.637 nan 8.290 nan 0.000 0.451 59 W N 4.645 125.878 121.300 -0.112 0.000 3.047 59 W HA 0.879 5.539 4.660 -0.000 0.000 0.341 59 W C -1.925 174.473 176.519 -0.201 0.000 1.225 59 W CA -1.320 55.942 57.345 -0.139 0.000 1.150 59 W CB 0.801 30.298 29.460 0.062 0.000 1.470 59 W HN 0.753 nan 8.180 nan 0.000 0.578 60 I N 0.028 120.782 120.570 0.305 0.000 2.649 60 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 60 I C -1.204 175.212 176.117 0.499 0.000 1.222 60 I CA -0.941 60.504 61.300 0.242 0.000 1.046 60 I CB 2.348 40.321 38.000 -0.046 0.000 1.272 60 I HN 0.466 nan 8.210 nan 0.000 0.425 61 K N 4.703 125.476 120.400 0.622 0.000 2.183 61 K HA 0.471 4.791 4.320 -0.000 0.000 0.274 61 K C -1.530 175.240 176.600 0.283 0.000 1.009 61 K CA -0.383 56.206 56.287 0.503 0.000 0.888 61 K CB 1.053 33.898 32.500 0.575 0.000 1.078 61 K HN 0.855 nan 8.250 nan 0.000 0.459 62 H N 2.545 121.664 119.070 0.083 0.000 2.690 62 H HA 0.265 4.821 4.556 -0.000 0.000 0.368 62 H C -0.705 174.615 175.328 -0.015 0.000 1.150 62 H CA -0.546 55.512 56.048 0.017 0.000 1.174 62 H CB 0.989 30.729 29.762 -0.036 0.000 1.684 62 H HN 0.682 nan 8.280 nan 0.000 0.538 63 N N 4.299 122.879 118.700 -0.200 0.000 1.529 63 N HA -0.301 4.439 4.740 -0.000 0.000 0.348 63 N C 0.249 175.742 175.510 -0.028 0.000 1.255 63 N CA 1.215 54.214 53.050 -0.085 0.000 0.817 63 N CB -0.262 38.197 38.487 -0.048 0.000 1.063 63 N HN 0.805 nan 8.380 nan 0.000 0.513 64 N N 0.332 118.978 118.700 -0.090 0.000 2.900 64 N HA -0.230 4.510 4.740 -0.000 0.000 0.240 64 N C -1.308 174.106 175.510 -0.159 0.000 0.953 64 N CA 1.140 54.117 53.050 -0.122 0.000 0.950 64 N CB -1.035 37.414 38.487 -0.065 0.000 1.102 64 N HN 0.650 nan 8.380 nan 0.000 0.593 65 L N 0.803 121.941 121.223 -0.141 0.000 2.528 65 L HA 0.354 4.694 4.340 -0.000 0.000 0.267 65 L C -0.664 176.176 176.870 -0.050 0.000 0.961 65 L CA -0.704 54.062 54.840 -0.124 0.000 0.866 65 L CB 1.383 43.407 42.059 -0.058 0.000 1.248 65 L HN -0.052 nan 8.230 nan 0.000 0.404 66 Y N 3.280 123.586 120.300 0.010 0.000 2.316 66 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 66 Y C -0.083 175.801 175.900 -0.027 0.000 1.083 66 Y CA -0.695 57.419 58.100 0.025 0.000 1.206 66 Y CB 1.697 40.158 38.460 0.001 0.000 1.195 66 Y HN 0.360 nan 8.280 nan 0.000 0.497 67 L N 4.781 126.117 121.223 0.188 0.000 2.322 67 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 67 L C -1.066 175.811 176.870 0.011 0.000 1.014 67 L CA -0.687 54.175 54.840 0.038 0.000 0.815 67 L CB 1.486 43.532 42.059 -0.022 0.000 1.247 67 L HN 0.398 nan 8.230 nan 0.000 0.421 68 V N 3.218 123.099 119.914 -0.056 0.000 3.049 68 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 68 V C -0.436 175.619 176.094 -0.065 0.000 1.148 68 V CA -0.517 61.731 62.300 -0.087 0.000 0.990 68 V CB 1.628 33.277 31.823 -0.289 0.000 1.039 68 V HN 0.947 nan 8.190 nan 0.000 0.430 69 A N 1.503 124.273 122.820 -0.083 0.000 2.386 69 A HA 1.005 5.325 4.320 -0.000 0.000 0.308 69 A C -0.415 177.076 177.584 -0.156 0.000 1.128 69 A CA -0.614 51.374 52.037 -0.083 0.000 0.789 69 A CB 2.018 20.964 19.000 -0.091 0.000 1.325 69 A HN 0.799 nan 8.150 nan 0.000 0.437 70 T N 0.675 115.140 114.554 -0.148 0.000 2.916 70 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 70 T C -0.751 173.853 174.700 -0.159 0.000 1.119 70 T CA -0.170 61.774 62.100 -0.259 0.000 1.008 70 T CB 1.492 70.205 68.868 -0.260 0.000 1.129 70 T HN 1.574 nan 8.240 nan 0.000 0.480 71 S N 1.040 116.649 115.700 -0.152 0.000 2.543 71 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 71 S C 0.015 174.583 174.600 -0.052 0.000 1.149 71 S CA -0.780 57.365 58.200 -0.092 0.000 0.866 71 S CB 2.128 65.286 63.200 -0.070 0.000 1.111 71 S HN 0.734 nan 8.310 nan 0.000 0.457 72 K N 1.682 122.062 120.400 -0.035 0.000 2.244 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 72 K C 0.599 177.205 176.600 0.011 0.000 1.052 72 K CA 0.138 56.426 56.287 0.002 0.000 0.980 72 K CB -0.004 32.500 32.500 0.007 0.000 0.838 72 K HN 0.619 nan 8.250 nan 0.000 0.481 73 K N 1.152 121.549 120.400 -0.005 0.000 2.273 73 K HA 0.038 4.358 4.320 -0.000 0.000 0.240 73 K C 0.031 176.634 176.600 0.005 0.000 1.056 73 K CA -0.516 55.774 56.287 0.004 0.000 0.910 73 K CB 0.263 32.762 32.500 -0.002 0.000 1.196 73 K HN -0.024 nan 8.250 nan 0.000 0.509 74 N N 1.011 119.717 118.700 0.011 0.000 2.448 74 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 74 N C -1.010 174.500 175.510 0.001 0.000 1.136 74 N CA -0.024 53.033 53.050 0.012 0.000 0.953 74 N CB 0.317 38.814 38.487 0.017 0.000 1.251 74 N HN 0.553 nan 8.380 nan 0.000 0.502 75 A N 2.727 125.544 122.820 -0.004 0.000 2.346 75 A HA 0.181 4.501 4.320 -0.000 0.000 0.252 75 A C 0.595 178.175 177.584 -0.007 0.000 1.089 75 A CA -0.415 51.612 52.037 -0.015 0.000 0.797 75 A CB 0.229 19.224 19.000 -0.009 0.000 1.047 75 A HN 0.798 nan 8.150 nan 0.000 0.494 76 C N 2.071 121.365 119.300 -0.011 0.000 2.534 76 C HA 0.325 4.785 4.460 -0.000 0.000 0.435 76 C C 1.968 176.965 174.990 0.012 0.000 1.329 76 C CA -0.426 58.592 59.018 -0.001 0.000 1.675 76 C CB -2.591 25.150 27.740 0.001 0.000 2.384 76 C HN 0.614 nan 8.230 nan 0.000 0.605 77 V N 2.584 122.505 119.914 0.012 0.000 2.308 77 V HA -0.452 3.668 4.120 -0.000 0.000 0.251 77 V C 2.630 178.755 176.094 0.053 0.000 1.055 77 V CA 2.951 65.267 62.300 0.027 0.000 1.105 77 V CB -1.685 30.083 31.823 -0.092 0.000 0.785 77 V HN 0.796 nan 8.190 nan 0.000 0.479 78 S N 0.784 116.471 115.700 -0.021 0.000 2.457 78 S HA -0.352 4.118 4.470 -0.000 0.000 0.269 78 S C 1.612 176.264 174.600 0.087 0.000 1.139 78 S CA 2.511 60.711 58.200 0.001 0.000 1.176 78 S CB -1.143 62.049 63.200 -0.013 0.000 1.088 78 S HN 0.522 nan 8.310 nan 0.000 0.443 79 L N 1.293 122.564 121.223 0.081 0.000 1.908 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.227 79 L C 2.601 179.586 176.870 0.193 0.000 1.087 79 L CA 1.807 56.711 54.840 0.106 0.000 0.797 79 L CB -1.291 40.804 42.059 0.061 0.000 0.893 79 L HN 0.255 nan 8.230 nan 0.000 0.432 80 V N -0.205 119.823 119.914 0.190 0.000 2.258 80 V HA -0.427 3.693 4.120 -0.000 0.000 0.259 80 V C 2.216 178.419 176.094 0.181 0.000 1.076 80 V CA 2.631 65.053 62.300 0.204 0.000 1.084 80 V CB -0.987 30.936 31.823 0.166 0.000 0.706 80 V HN 0.263 nan 8.190 nan 0.000 0.461 81 F N 0.447 120.406 119.950 0.014 0.000 2.043 81 F HA -0.241 4.286 4.527 0.000 0.000 0.297 81 F C 2.879 178.717 175.800 0.063 0.000 1.121 81 F CA 2.151 60.154 58.000 0.005 0.000 1.199 81 F CB -1.132 37.854 39.000 -0.024 0.000 0.968 81 F HN 0.133 nan 8.300 nan 0.000 0.478 82 S N -0.089 115.765 115.700 0.258 0.000 2.369 82 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 82 S C 2.086 176.825 174.600 0.233 0.000 1.043 82 S CA 1.637 59.953 58.200 0.194 0.000 1.074 82 S CB -0.941 62.342 63.200 0.138 0.000 0.962 82 S HN 0.310 nan 8.310 nan 0.000 0.433 83 F N 2.706 122.681 119.950 0.042 0.000 2.024 83 F HA -0.191 4.336 4.527 -0.000 0.000 0.296 83 F C 1.982 177.778 175.800 -0.008 0.000 1.137 83 F CA 1.943 59.941 58.000 -0.003 0.000 1.200 83 F CB -1.352 37.623 39.000 -0.042 0.000 0.954 83 F HN 0.274 nan 8.300 nan 0.000 0.497 84 L N -0.877 120.099 121.223 -0.412 0.000 1.987 84 L HA -0.378 3.962 4.340 -0.000 0.000 0.230 84 L C 2.559 179.280 176.870 -0.248 0.000 1.089 84 L CA 2.468 56.985 54.840 -0.539 0.000 0.802 84 L CB -1.474 40.334 42.059 -0.417 0.000 0.905 84 L HN 0.323 nan 8.230 nan 0.000 0.441 85 Y N 0.707 120.912 120.300 -0.158 0.000 2.096 85 Y HA -0.375 4.175 4.550 -0.000 0.000 0.278 85 Y C 2.773 178.642 175.900 -0.051 0.000 1.192 85 Y CA 1.862 59.920 58.100 -0.070 0.000 1.143 85 Y CB -0.060 38.391 38.460 -0.016 0.000 0.963 85 Y HN 0.067 nan 8.280 nan 0.000 0.505 86 K N -0.165 120.361 120.400 0.210 0.000 2.044 86 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 86 K C 2.087 178.677 176.600 -0.017 0.000 1.049 86 K CA 1.648 58.020 56.287 0.142 0.000 0.927 86 K CB -1.147 31.459 32.500 0.177 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.443 87 V N 1.463 121.338 119.914 -0.065 0.000 2.252 87 V HA -0.310 3.810 4.120 -0.000 0.000 0.255 87 V C 2.590 178.587 176.094 -0.163 0.000 1.071 87 V CA 2.024 64.227 62.300 -0.161 0.000 1.050 87 V CB -0.827 30.874 31.823 -0.203 0.000 0.654 87 V HN 0.007 nan 8.190 nan 0.000 0.448 88 V N -0.606 119.211 119.914 -0.161 0.000 2.214 88 V HA -0.411 3.709 4.120 -0.000 0.000 0.247 88 V C 2.434 178.415 176.094 -0.189 0.000 1.051 88 V CA 2.627 64.805 62.300 -0.205 0.000 1.003 88 V CB -0.873 30.630 31.823 -0.533 0.000 0.635 88 V HN 0.637 nan 8.190 nan 0.000 0.447 89 Q N -0.217 119.477 119.800 -0.177 0.000 2.094 89 Q HA -0.303 4.037 4.340 -0.000 0.000 0.217 89 Q C 1.901 177.783 176.000 -0.197 0.000 1.046 89 Q CA 3.232 58.972 55.803 -0.105 0.000 0.911 89 Q CB -1.156 27.575 28.738 -0.012 0.000 1.038 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 V N -0.171 119.577 119.914 -0.277 0.000 2.214 90 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 90 V C 2.076 177.878 176.094 -0.486 0.000 1.051 90 V CA 2.312 64.352 62.300 -0.434 0.000 1.003 90 V CB -0.935 30.562 31.823 -0.544 0.000 0.635 90 V HN 0.370 nan 8.190 nan 0.000 0.447 91 F N 1.703 121.464 119.950 -0.315 0.000 2.015 91 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 91 F C 2.949 178.214 175.800 -0.892 0.000 1.141 91 F CA 2.082 59.743 58.000 -0.565 0.000 1.192 91 F CB -1.664 37.180 39.000 -0.259 0.000 0.957 91 F HN 0.272 nan 8.300 nan 0.000 0.491 92 S N -0.607 114.918 115.700 -0.291 0.000 2.421 92 S HA -0.355 4.115 4.470 -0.000 0.000 0.239 92 S C 1.876 176.327 174.600 -0.249 0.000 1.054 92 S CA 1.818 59.882 58.200 -0.226 0.000 1.035 92 S CB -0.971 62.160 63.200 -0.114 0.000 0.840 92 S HN 0.634 nan 8.310 nan 0.000 0.475 93 E N 0.020 120.045 120.200 -0.293 0.000 2.076 93 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 93 E C 1.786 178.264 176.600 -0.203 0.000 0.979 93 E CA 0.709 56.965 56.400 -0.240 0.000 0.807 93 E CB -0.215 29.305 29.700 -0.301 0.000 0.761 93 E HN 0.789 nan 8.360 nan 0.000 0.454 94 Y N -0.647 119.418 120.300 -0.392 0.000 2.274 94 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 94 Y C 0.214 176.059 175.900 -0.091 0.000 1.145 94 Y CA 0.276 58.212 58.100 -0.274 0.000 1.203 94 Y CB 0.301 38.607 38.460 -0.257 0.000 0.984 94 Y HN 0.022 nan 8.280 nan 0.000 0.533 95 F N -3.479 116.612 119.950 0.235 0.000 2.619 95 F HA 0.470 4.997 4.527 -0.000 0.000 0.308 95 F C 0.244 176.107 175.800 0.105 0.000 1.097 95 F CA -2.124 55.961 58.000 0.141 0.000 0.953 95 F CB 0.967 40.038 39.000 0.117 0.000 1.287 95 F HN -0.504 nan 8.300 nan 0.000 0.446 96 K N 1.078 121.643 120.400 0.274 0.000 2.005 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.229 96 K C -0.371 176.332 176.600 0.172 0.000 1.050 96 K CA 2.466 58.854 56.287 0.167 0.000 0.994 96 K CB -0.150 32.429 32.500 0.133 0.000 0.736 96 K HN 0.893 nan 8.250 nan 0.000 0.448 97 E N -0.325 120.018 120.200 0.239 0.000 2.343 97 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 97 E C -0.948 175.813 176.600 0.267 0.000 0.895 97 E CA -0.973 55.555 56.400 0.214 0.000 0.767 97 E CB 1.457 31.248 29.700 0.151 0.000 1.248 97 E HN -0.033 nan 8.360 nan 0.000 0.440 98 L N 1.560 122.914 121.223 0.219 0.000 2.439 98 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 98 L C 0.186 177.118 176.870 0.103 0.000 1.179 98 L CA 0.822 55.756 54.840 0.157 0.000 0.828 98 L CB -0.408 41.664 42.059 0.022 0.000 1.106 98 L HN 0.790 nan 8.230 nan 0.000 0.467 99 E N -0.324 119.880 120.200 0.005 0.000 2.500 99 E HA -0.001 4.349 4.350 -0.000 0.000 0.288 99 E C 0.009 176.556 176.600 -0.088 0.000 1.147 99 E CA -0.382 56.004 56.400 -0.023 0.000 0.916 99 E CB 1.165 30.862 29.700 -0.004 0.000 1.181 99 E HN 0.669 nan 8.360 nan 0.000 0.433 100 E N 1.889 122.038 120.200 -0.084 0.000 2.072 100 E HA -0.375 3.975 4.350 -0.000 0.000 0.218 100 E C 1.428 177.962 176.600 -0.110 0.000 1.051 100 E CA 2.462 58.804 56.400 -0.098 0.000 0.880 100 E CB 0.023 29.686 29.700 -0.062 0.000 0.783 100 E HN 0.595 nan 8.360 nan 0.000 0.473 101 E N -0.217 119.939 120.200 -0.073 0.000 2.119 101 E HA -0.336 4.014 4.350 -0.000 0.000 0.221 101 E C 2.065 178.588 176.600 -0.129 0.000 1.062 101 E CA 2.475 58.835 56.400 -0.067 0.000 0.894 101 E CB -0.274 29.400 29.700 -0.043 0.000 0.785 101 E HN 0.269 nan 8.360 nan 0.000 0.472 102 S N 0.454 116.048 115.700 -0.176 0.000 2.389 102 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 102 S C 2.029 176.328 174.600 -0.501 0.000 1.048 102 S CA 1.885 59.872 58.200 -0.355 0.000 1.117 102 S CB -0.612 62.383 63.200 -0.341 0.000 1.020 102 S HN 0.344 nan 8.310 nan 0.000 0.430 103 I N 1.212 121.498 120.570 -0.473 0.000 2.118 103 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 103 I C 2.644 178.399 176.117 -0.603 0.000 1.070 103 I CA 1.598 62.543 61.300 -0.592 0.000 1.327 103 I CB -0.470 37.200 38.000 -0.549 0.000 1.034 103 I HN 0.162 nan 8.210 nan 0.000 0.405 104 R N 1.342 121.657 120.500 -0.307 0.000 2.244 104 R HA -0.214 4.126 4.340 -0.000 0.000 0.252 104 R C 1.566 178.090 176.300 0.374 0.000 1.177 104 R CA 1.778 57.983 56.100 0.176 0.000 1.004 104 R CB -0.429 29.953 30.300 0.136 0.000 0.873 104 R HN 0.492 nan 8.270 nan 0.000 0.469 105 D N -0.803 119.631 120.400 0.056 0.000 2.429 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 105 D C 0.660 177.059 176.300 0.165 0.000 1.076 105 D CA 0.660 54.726 54.000 0.111 0.000 0.955 105 D CB -0.420 40.379 40.800 -0.003 0.000 1.076 105 D HN 0.188 nan 8.370 nan 0.000 0.448 106 N N 1.128 119.790 118.700 -0.063 0.000 2.617 106 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 106 N C 1.242 176.791 175.510 0.065 0.000 1.317 106 N CA -0.010 53.016 53.050 -0.039 0.000 0.892 106 N CB -0.331 38.031 38.487 -0.208 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.450 107 F N 1.307 121.260 119.950 0.004 0.000 2.132 107 F HA -0.414 4.113 4.527 0.000 0.000 0.294 107 F C 2.509 178.455 175.800 0.243 0.000 1.157 107 F CA 1.584 59.654 58.000 0.117 0.000 1.258 107 F CB -1.201 37.887 39.000 0.146 0.000 0.927 107 F HN -0.111 nan 8.300 nan 0.000 0.535 108 V N 1.759 121.931 119.914 0.429 0.000 2.238 108 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 108 V C 2.296 178.556 176.094 0.277 0.000 1.050 108 V CA 2.777 65.248 62.300 0.285 0.000 1.045 108 V CB -1.357 30.547 31.823 0.135 0.000 0.670 108 V HN 0.545 nan 8.190 nan 0.000 0.469 109 I N -0.713 119.958 120.570 0.168 0.000 2.143 109 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 109 I C 2.385 178.639 176.117 0.228 0.000 1.068 109 I CA 2.387 63.772 61.300 0.142 0.000 1.326 109 I CB -0.887 37.146 38.000 0.054 0.000 1.028 109 I HN 0.288 nan 8.210 nan 0.000 0.412 110 I N 0.182 120.905 120.570 0.255 0.000 2.118 110 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 110 I C 2.758 178.990 176.117 0.192 0.000 1.070 110 I CA 2.082 63.548 61.300 0.277 0.000 1.327 110 I CB -0.697 37.334 38.000 0.052 0.000 1.034 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 Y N 0.985 121.368 120.300 0.139 0.000 2.139 111 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 111 Y C 2.627 178.591 175.900 0.108 0.000 1.179 111 Y CA 1.889 60.053 58.100 0.107 0.000 1.161 111 Y CB -0.403 38.107 38.460 0.083 0.000 0.970 111 Y HN 0.211 nan 8.280 nan 0.000 0.511 112 E N 0.077 120.437 120.200 0.266 0.000 1.996 112 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 112 E C 2.220 178.927 176.600 0.179 0.000 1.002 112 E CA 1.291 57.806 56.400 0.191 0.000 0.840 112 E CB -0.454 29.340 29.700 0.157 0.000 0.786 112 E HN 0.299 nan 8.360 nan 0.000 0.469 113 L N 0.851 122.188 121.223 0.190 0.000 2.056 113 L HA -0.363 3.977 4.340 -0.000 0.000 0.237 113 L C 2.718 179.678 176.870 0.151 0.000 1.106 113 L CA 1.504 56.443 54.840 0.166 0.000 0.829 113 L CB -0.945 41.227 42.059 0.188 0.000 0.924 113 L HN 0.363 nan 8.230 nan 0.000 0.447 114 L N -0.516 120.824 121.223 0.195 0.000 2.011 114 L HA -0.364 3.976 4.340 -0.000 0.000 0.225 114 L C 2.255 179.286 176.870 0.268 0.000 1.084 114 L CA 2.268 57.252 54.840 0.240 0.000 0.791 114 L CB -0.824 41.360 42.059 0.208 0.000 0.898 114 L HN 0.398 nan 8.230 nan 0.000 0.440 115 D N -0.615 119.896 120.400 0.186 0.000 2.133 115 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 115 D C 2.058 178.448 176.300 0.149 0.000 1.001 115 D CA 1.397 55.486 54.000 0.147 0.000 0.844 115 D CB -0.026 40.832 40.800 0.096 0.000 0.944 115 D HN 0.324 nan 8.370 nan 0.000 0.447 116 E N -0.080 120.185 120.200 0.108 0.000 2.427 116 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 116 E C 2.152 178.735 176.600 -0.028 0.000 1.028 116 E CA 0.151 56.564 56.400 0.022 0.000 0.864 116 E CB 0.045 29.759 29.700 0.023 0.000 0.813 116 E HN 0.441 nan 8.360 nan 0.000 0.514 117 L N -0.210 121.033 121.223 0.034 0.000 2.131 117 L HA 0.083 4.423 4.340 -0.000 0.000 0.206 117 L C 1.571 178.374 176.870 -0.113 0.000 1.087 117 L CA 0.703 55.529 54.840 -0.024 0.000 0.767 117 L CB -0.114 41.996 42.059 0.085 0.000 0.917 117 L HN 0.182 nan 8.230 nan 0.000 0.441 118 M N -2.572 117.031 119.600 0.004 0.000 3.008 118 M HA 0.490 4.970 4.480 -0.000 0.000 0.271 118 M C -2.227 174.190 176.300 0.196 0.000 1.265 118 M CA -0.764 54.501 55.300 -0.057 0.000 0.817 118 M CB 2.967 35.381 32.600 -0.310 0.000 1.638 118 M HN -0.324 nan 8.290 nan 0.000 0.479 119 D N 0.227 120.746 120.400 0.197 0.000 2.927 119 D HA 0.385 5.025 4.640 -0.000 0.000 0.219 119 D C -0.518 176.055 176.300 0.456 0.000 1.248 119 D CA 0.036 54.261 54.000 0.374 0.000 0.861 119 D CB 1.752 42.691 40.800 0.231 0.000 1.677 119 D HN 0.731 nan 8.370 nan 0.000 0.511 120 F N 2.830 122.984 119.950 0.340 0.000 3.087 120 F HA -0.311 4.216 4.527 -0.000 0.000 0.286 120 F C 0.979 176.878 175.800 0.165 0.000 0.810 120 F CA 2.907 61.056 58.000 0.248 0.000 1.024 120 F CB -0.836 38.285 39.000 0.202 0.000 1.278 120 F HN 0.708 nan 8.300 nan 0.000 0.433 121 G N -1.696 107.115 108.800 0.017 0.000 2.472 121 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G C 0.021 174.772 174.900 -0.248 0.000 2.125 121 G CA -0.377 44.557 45.100 -0.277 0.000 1.637 121 G HN 0.524 nan 8.290 nan 0.000 0.548 122 Y N 3.431 123.712 120.300 -0.032 0.000 2.916 122 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 122 Y C -1.881 173.945 175.900 -0.124 0.000 1.282 122 Y CA 0.140 58.207 58.100 -0.054 0.000 1.604 122 Y CB 0.045 38.516 38.460 0.017 0.000 1.207 122 Y HN 0.130 nan 8.280 nan 0.000 0.561 123 P HA 0.097 nan 4.420 nan 0.000 0.280 123 P C -1.149 176.048 177.300 -0.171 0.000 1.386 123 P CA -0.506 62.419 63.100 -0.292 0.000 0.899 123 P CB 0.509 31.816 31.700 -0.655 0.000 1.098 124 Q N 1.898 121.635 119.800 -0.105 0.000 2.244 124 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 124 Q C 0.457 176.364 176.000 -0.156 0.000 1.122 124 Q CA 0.133 55.875 55.803 -0.101 0.000 0.920 124 Q CB -0.435 28.245 28.738 -0.097 0.000 1.186 124 Q HN 0.392 nan 8.270 nan 0.000 0.393 125 T N 2.680 117.148 114.554 -0.142 0.000 2.708 125 T HA -0.121 4.229 4.350 -0.000 0.000 0.293 125 T C -0.027 174.580 174.700 -0.156 0.000 1.009 125 T CA 0.631 62.645 62.100 -0.144 0.000 1.158 125 T CB 0.087 68.894 68.868 -0.102 0.000 1.078 125 T HN 0.680 nan 8.240 nan 0.000 0.465 126 T N 2.973 117.446 114.554 -0.135 0.000 3.393 126 T HA 0.431 4.781 4.350 -0.000 0.000 0.359 126 T C -1.408 173.236 174.700 -0.094 0.000 1.380 126 T CA -0.880 61.148 62.100 -0.120 0.000 1.132 126 T CB 1.883 70.675 68.868 -0.126 0.000 1.284 126 T HN 0.702 nan 8.240 nan 0.000 0.477 127 D N 0.653 120.999 120.400 -0.090 0.000 2.661 127 D HA 0.425 5.065 4.640 -0.000 0.000 0.228 127 D C 1.350 177.586 176.300 -0.106 0.000 1.210 127 D CA -0.191 53.756 54.000 -0.089 0.000 0.826 127 D CB 2.425 43.187 40.800 -0.063 0.000 1.542 127 D HN 0.482 nan 8.370 nan 0.000 0.447 128 S N 3.382 118.993 115.700 -0.150 0.000 2.492 128 S HA -0.284 4.186 4.470 -0.000 0.000 0.234 128 S C 1.640 176.178 174.600 -0.103 0.000 1.050 128 S CA 1.297 59.378 58.200 -0.199 0.000 1.203 128 S CB -0.427 62.626 63.200 -0.245 0.000 1.161 128 S HN 0.629 nan 8.310 nan 0.000 0.417 129 K N 1.138 121.497 120.400 -0.067 0.000 2.074 129 K HA -0.004 4.316 4.320 -0.000 0.000 0.209 129 K C 1.998 178.608 176.600 0.017 0.000 1.048 129 K CA 1.765 58.042 56.287 -0.016 0.000 0.926 129 K CB -0.647 31.844 32.500 -0.014 0.000 0.713 129 K HN 0.526 nan 8.250 nan 0.000 0.444 130 I N 1.172 121.745 120.570 0.005 0.000 3.387 130 I HA -0.185 3.985 4.170 -0.000 0.000 0.298 130 I C 1.557 177.715 176.117 0.067 0.000 1.311 130 I CA 0.411 61.729 61.300 0.029 0.000 1.318 130 I CB -0.087 37.909 38.000 -0.006 0.000 1.023 130 I HN 0.176 nan 8.210 nan 0.000 0.540 131 L N -0.271 121.002 121.223 0.082 0.000 2.598 131 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 131 L C 2.166 179.164 176.870 0.214 0.000 1.054 131 L CA 0.593 55.522 54.840 0.148 0.000 0.934 131 L CB -0.302 41.789 42.059 0.053 0.000 1.704 131 L HN 0.216 nan 8.230 nan 0.000 0.491 132 Q N 0.773 120.670 119.800 0.162 0.000 2.490 132 Q HA -0.316 4.024 4.340 -0.000 0.000 0.218 132 Q C 1.166 177.247 176.000 0.136 0.000 0.995 132 Q CA 2.275 58.189 55.803 0.185 0.000 0.920 132 Q CB -0.841 27.986 28.738 0.148 0.000 0.925 132 Q HN 0.835 nan 8.270 nan 0.000 0.469 133 E N -0.225 120.054 120.200 0.131 0.000 2.190 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 133 E C 1.203 177.782 176.600 -0.035 0.000 0.978 133 E CA 0.320 56.739 56.400 0.031 0.000 0.839 133 E CB -0.290 29.410 29.700 -0.001 0.000 0.787 133 E HN 0.388 nan 8.360 nan 0.000 0.473 134 F N 1.804 121.778 119.950 0.040 0.000 2.710 134 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 134 F C 0.761 176.590 175.800 0.048 0.000 1.137 134 F CA -0.192 57.832 58.000 0.039 0.000 1.444 134 F CB 0.163 39.186 39.000 0.039 0.000 1.111 134 F HN 0.047 nan 8.300 nan 0.000 0.580 135 I N -2.916 117.770 120.570 0.194 0.000 2.331 135 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 135 I C 0.966 177.118 176.117 0.060 0.000 0.998 135 I CA -0.421 60.958 61.300 0.133 0.000 1.267 135 I CB 0.365 38.450 38.000 0.143 0.000 1.386 135 I HN -0.173 nan 8.210 nan 0.000 0.476 136 T N 3.598 118.178 114.554 0.044 0.000 2.496 136 T HA -0.123 4.227 4.350 -0.000 0.000 0.254 136 T C 0.829 175.524 174.700 -0.007 0.000 1.161 136 T CA 1.721 63.830 62.100 0.015 0.000 1.231 136 T CB -0.254 68.625 68.868 0.019 0.000 0.866 136 T HN 0.853 nan 8.240 nan 0.000 0.396 137 Q N 1.646 121.431 119.800 -0.025 0.000 2.297 137 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 137 Q C -0.632 175.297 176.000 -0.119 0.000 1.051 137 Q CA -0.712 55.058 55.803 -0.055 0.000 0.869 137 Q CB 1.287 29.997 28.738 -0.047 0.000 1.346 137 Q HN 0.528 nan 8.270 nan 0.000 0.457 138 E N -0.016 120.105 120.200 -0.132 0.000 2.390 138 E HA 0.428 4.778 4.350 -0.000 0.000 0.261 138 E C -0.377 176.059 176.600 -0.273 0.000 1.076 138 E CA -0.074 56.209 56.400 -0.195 0.000 0.905 138 E CB 0.597 30.237 29.700 -0.100 0.000 0.984 138 E HN 0.735 nan 8.360 nan 0.000 0.427 139 G N 1.807 110.427 108.800 -0.300 0.000 2.552 139 G HA2 0.251 4.211 3.960 -0.000 0.000 0.318 139 G HA3 0.251 4.211 3.960 -0.000 0.000 0.318 139 G C -1.012 173.719 174.900 -0.280 0.000 1.240 139 G CA -0.554 44.356 45.100 -0.316 0.000 1.002 139 G HN 0.596 nan 8.290 nan 0.000 0.493 140 H N 0.626 119.730 119.070 0.056 0.000 2.517 140 H HA 0.303 4.859 4.556 -0.000 0.000 0.317 140 H C 0.182 175.574 175.328 0.106 0.000 1.080 140 H CA -0.175 55.906 56.048 0.055 0.000 1.301 140 H CB 1.504 31.271 29.762 0.007 0.000 1.425 140 H HN 0.350 nan 8.280 nan 0.000 0.471 141 K N 1.872 122.426 120.400 0.257 0.000 2.318 141 K HA 0.554 4.874 4.320 -0.000 0.000 0.243 141 K C -0.092 176.613 176.600 0.174 0.000 1.047 141 K CA -0.695 55.753 56.287 0.268 0.000 0.937 141 K CB 0.913 33.541 32.500 0.213 0.000 1.225 141 K HN 0.376 nan 8.250 nan 0.000 0.506 142 L N 1.925 123.242 121.223 0.157 0.000 2.408 142 L HA 0.083 4.423 4.340 -0.000 0.000 0.260 142 L C -0.954 175.967 176.870 0.084 0.000 1.305 142 L CA -0.384 54.511 54.840 0.093 0.000 0.850 142 L CB 1.212 43.305 42.059 0.057 0.000 1.004 142 L HN 0.713 nan 8.230 nan 0.000 0.506 143 E N 0.639 120.880 120.200 0.069 0.000 2.313 143 E HA 0.677 5.027 4.350 -0.000 0.000 0.276 143 E C -0.779 175.840 176.600 0.031 0.000 1.031 143 E CA -0.260 56.170 56.400 0.049 0.000 0.857 143 E CB 1.840 31.563 29.700 0.038 0.000 1.040 143 E HN 0.196 nan 8.360 nan 0.000 0.408 144 T N 1.314 115.882 114.554 0.023 0.000 2.696 144 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 144 T C -0.401 174.303 174.700 0.008 0.000 1.095 144 T CA -0.399 61.712 62.100 0.017 0.000 1.026 144 T CB 1.795 70.677 68.868 0.022 0.000 1.390 144 T HN 0.823 nan 8.240 nan 0.000 0.513 158 S N -1.344 114.323 115.700 -0.055 0.000 2.025 158 S HA -0.322 4.148 4.470 -0.000 0.000 0.231 158 S C 0.644 175.064 174.600 -0.299 0.000 1.075 158 S CA 2.411 60.499 58.200 -0.188 0.000 1.586 158 S CB -1.230 61.822 63.200 -0.248 0.000 2.055 158 S HN 0.682 nan 8.310 nan 0.000 0.569 159 W N 1.973 123.259 121.300 -0.023 0.000 2.800 159 W HA 0.251 4.911 4.660 -0.000 0.000 0.249 159 W C 1.188 177.672 176.519 -0.059 0.000 1.294 159 W CA 0.270 57.596 57.345 -0.032 0.000 1.402 159 W CB 0.252 29.696 29.460 -0.027 0.000 1.126 159 W HN 0.156 nan 8.180 nan 0.000 0.652 160 R N 1.240 121.796 120.500 0.093 0.000 2.388 160 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 160 R C 0.532 176.828 176.300 -0.006 0.000 0.959 160 R CA -0.183 55.938 56.100 0.036 0.000 0.851 160 R CB 0.878 31.177 30.300 -0.002 0.000 1.168 160 R HN -0.070 nan 8.270 nan 0.000 0.472 161 S N 2.428 118.120 115.700 -0.012 0.000 2.647 161 S HA 0.074 4.544 4.470 -0.000 0.000 0.251 161 S C 0.292 174.882 174.600 -0.017 0.000 1.320 161 S CA -0.363 57.820 58.200 -0.029 0.000 0.968 161 S CB 0.667 63.852 63.200 -0.026 0.000 1.005 161 S HN 0.745 nan 8.310 nan 0.000 0.576 162 E N -1.435 118.755 120.200 -0.017 0.000 2.339 162 E HA 0.528 4.878 4.350 -0.000 0.000 0.262 162 E C 0.145 176.742 176.600 -0.005 0.000 0.934 162 E CA -0.371 56.022 56.400 -0.012 0.000 0.802 162 E CB 1.220 30.910 29.700 -0.017 0.000 1.275 162 E HN 1.242 nan 8.360 nan 0.000 0.427 163 G N 2.206 111.003 108.800 -0.005 0.000 2.359 163 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.298 163 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.298 163 G C -0.195 174.709 174.900 0.006 0.000 1.030 163 G CA 0.553 45.651 45.100 -0.004 0.000 1.149 163 G HN 0.352 nan 8.290 nan 0.000 0.512 164 I N -0.505 120.074 120.570 0.015 0.000 2.713 164 I HA 0.438 4.608 4.170 -0.000 0.000 0.300 164 I C 0.953 177.091 176.117 0.035 0.000 1.009 164 I CA -0.475 60.847 61.300 0.037 0.000 1.305 164 I CB 1.173 39.203 38.000 0.050 0.000 1.430 164 I HN 0.278 nan 8.210 nan 0.000 0.546 165 K N 2.754 123.191 120.400 0.062 0.000 2.270 165 K HA 0.583 4.903 4.320 -0.000 0.000 0.248 165 K C -1.558 175.103 176.600 0.102 0.000 1.076 165 K CA -0.879 55.430 56.287 0.037 0.000 0.957 165 K CB 0.777 33.291 32.500 0.023 0.000 1.400 165 K HN 0.357 nan 8.250 nan 0.000 0.573 166 Y N 1.024 121.332 120.300 0.013 0.000 2.813 166 Y HA -0.223 4.327 4.550 -0.000 0.000 0.028 166 Y C 1.140 177.038 175.900 -0.003 0.000 2.124 166 Y CA 0.185 58.287 58.100 0.003 0.000 1.204 166 Y CB -0.623 37.834 38.460 -0.004 0.000 1.889 166 Y HN 0.801 nan 8.280 nan 0.000 0.285 167 R N 1.957 122.046 120.500 -0.685 0.000 2.365 167 R HA -0.309 4.031 4.340 -0.000 0.000 0.230 167 R C 0.331 176.566 176.300 -0.109 0.000 1.047 167 R CA 2.693 58.574 56.100 -0.366 0.000 0.825 167 R CB -0.170 29.894 30.300 -0.392 0.000 0.972 167 R HN 0.536 nan 8.270 nan 0.000 0.396 168 K N 1.559 121.981 120.400 0.037 0.000 2.267 168 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 168 K C -0.869 175.828 176.600 0.162 0.000 1.078 168 K CA -0.388 55.974 56.287 0.125 0.000 0.903 168 K CB 1.039 33.631 32.500 0.154 0.000 1.111 168 K HN 0.079 nan 8.250 nan 0.000 0.475 169 N N 4.288 123.099 118.700 0.185 0.000 2.442 169 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 169 N C -0.707 174.955 175.510 0.254 0.000 1.138 169 N CA -0.137 53.041 53.050 0.215 0.000 0.956 169 N CB 0.875 39.496 38.487 0.223 0.000 1.067 169 N HN 0.899 nan 8.380 nan 0.000 0.474 170 E N -0.186 120.197 120.200 0.304 0.000 2.433 170 E HA 0.681 5.031 4.350 -0.000 0.000 0.278 170 E C -1.485 175.350 176.600 0.392 0.000 0.976 170 E CA -0.967 55.640 56.400 0.344 0.000 0.793 170 E CB 1.434 31.344 29.700 0.351 0.000 1.311 170 E HN 0.042 nan 8.360 nan 0.000 0.460 171 V N 0.829 120.948 119.914 0.342 0.000 2.971 171 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 171 V C -1.566 174.685 176.094 0.261 0.000 1.130 171 V CA -0.806 61.671 62.300 0.295 0.000 0.964 171 V CB 1.781 33.719 31.823 0.192 0.000 1.029 171 V HN 0.643 nan 8.190 nan 0.000 0.427 172 F N 3.643 123.560 119.950 -0.055 0.000 2.507 172 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 172 F C -0.367 175.392 175.800 -0.067 0.000 1.136 172 F CA -0.577 57.368 58.000 -0.091 0.000 0.930 172 F CB 1.885 40.787 39.000 -0.163 0.000 1.166 172 F HN 0.314 nan 8.300 nan 0.000 0.436 173 L N 5.166 126.435 121.223 0.077 0.000 2.372 173 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 173 L C -1.703 175.165 176.870 -0.003 0.000 0.989 173 L CA -0.454 54.401 54.840 0.025 0.000 0.841 173 L CB 0.808 42.885 42.059 0.029 0.000 1.225 173 L HN 0.443 nan 8.230 nan 0.000 0.414 174 D N 5.180 125.583 120.400 0.005 0.000 2.502 174 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 174 D C -0.423 175.895 176.300 0.031 0.000 1.092 174 D CA -0.124 53.886 54.000 0.018 0.000 0.839 174 D CB 2.356 43.190 40.800 0.056 0.000 1.264 174 D HN 0.264 nan 8.370 nan 0.000 0.511 175 V N -0.504 119.452 119.914 0.070 0.000 2.513 175 V HA 0.725 4.845 4.120 -0.000 0.000 0.299 175 V C -0.064 176.118 176.094 0.148 0.000 1.035 175 V CA -0.710 61.663 62.300 0.122 0.000 0.889 175 V CB 1.340 33.271 31.823 0.179 0.000 0.988 175 V HN 0.434 nan 8.190 nan 0.000 0.440 176 I N 2.833 123.473 120.570 0.115 0.000 2.647 176 I HA 0.644 4.814 4.170 -0.000 0.000 0.295 176 I C -0.615 175.537 176.117 0.058 0.000 1.078 176 I CA -0.529 60.828 61.300 0.094 0.000 1.048 176 I CB 2.643 40.685 38.000 0.069 0.000 1.239 176 I HN 0.697 nan 8.210 nan 0.000 0.421 177 E N 3.873 124.102 120.200 0.048 0.000 2.260 177 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 177 E C -1.201 175.420 176.600 0.036 0.000 0.887 177 E CA -0.742 55.661 56.400 0.004 0.000 0.777 177 E CB 2.617 32.314 29.700 -0.005 0.000 1.205 177 E HN 0.685 nan 8.360 nan 0.000 0.414 178 A N 2.196 125.033 122.820 0.029 0.000 2.306 178 A HA 0.647 4.967 4.320 -0.000 0.000 0.330 178 A C -0.414 177.229 177.584 0.100 0.000 1.146 178 A CA -0.627 51.466 52.037 0.094 0.000 0.827 178 A CB 1.048 20.088 19.000 0.067 0.000 1.178 178 A HN 0.354 nan 8.150 nan 0.000 0.490 179 V N 3.509 123.542 119.914 0.198 0.000 2.266 179 V HA 0.207 4.327 4.120 -0.000 0.000 0.271 179 V C -0.709 175.501 176.094 0.194 0.000 1.032 179 V CA -1.101 61.321 62.300 0.204 0.000 0.806 179 V CB 0.451 32.468 31.823 0.323 0.000 1.052 179 V HN 0.787 nan 8.190 nan 0.000 0.449 180 N N 5.717 124.470 118.700 0.088 0.000 2.470 180 N HA 0.638 5.378 4.740 -0.000 0.000 0.268 180 N C -0.661 174.853 175.510 0.007 0.000 1.136 180 N CA 0.017 53.095 53.050 0.047 0.000 0.961 180 N CB 1.771 40.262 38.487 0.007 0.000 1.067 180 N HN 0.549 nan 8.380 nan 0.000 0.468 181 L N 1.528 122.720 121.223 -0.051 0.000 2.415 181 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 181 L C -0.849 175.893 176.870 -0.214 0.000 1.010 181 L CA -0.822 53.919 54.840 -0.164 0.000 0.826 181 L CB 2.172 44.050 42.059 -0.302 0.000 1.405 181 L HN 0.188 nan 8.230 nan 0.000 0.410 182 L N 2.320 123.418 121.223 -0.209 0.000 2.505 182 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 182 L C -1.387 175.366 176.870 -0.196 0.000 0.954 182 L CA -0.668 54.063 54.840 -0.183 0.000 0.852 182 L CB 2.418 44.407 42.059 -0.116 0.000 1.282 182 L HN 0.233 nan 8.230 nan 0.000 0.403 183 V N 1.051 120.850 119.914 -0.191 0.000 2.733 183 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 183 V C -0.053 175.992 176.094 -0.082 0.000 1.084 183 V CA -0.577 61.620 62.300 -0.171 0.000 0.905 183 V CB 2.294 33.957 31.823 -0.266 0.000 1.010 183 V HN 0.892 nan 8.190 nan 0.000 0.424 184 S N 3.143 118.814 115.700 -0.049 0.000 2.687 184 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 184 S C 1.479 176.101 174.600 0.038 0.000 1.170 184 S CA 0.049 58.246 58.200 -0.005 0.000 1.008 184 S CB 1.805 65.000 63.200 -0.010 0.000 1.026 184 S HN 1.461 nan 8.310 nan 0.000 0.541 185 A N 1.859 124.711 122.820 0.053 0.000 1.969 185 A HA -0.253 4.067 4.320 -0.000 0.000 0.223 185 A C 1.676 179.310 177.584 0.084 0.000 1.218 185 A CA 2.086 54.168 52.037 0.075 0.000 0.667 185 A CB -1.473 17.552 19.000 0.043 0.000 0.826 185 A HN 0.888 nan 8.150 nan 0.000 0.472 186 N N 0.529 119.259 118.700 0.049 0.000 2.734 186 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 186 N C 1.094 176.640 175.510 0.061 0.000 1.458 186 N CA 0.999 54.074 53.050 0.042 0.000 0.931 186 N CB -0.829 37.666 38.487 0.013 0.000 1.119 186 N HN 0.698 nan 8.380 nan 0.000 0.454 187 G N 1.039 109.918 108.800 0.132 0.000 2.471 187 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.301 187 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.301 187 G C 0.045 174.938 174.900 -0.011 0.000 0.902 187 G CA 0.413 45.633 45.100 0.201 0.000 1.002 187 G HN 0.359 nan 8.290 nan 0.000 0.509 188 N N -1.253 117.400 118.700 -0.078 0.000 2.335 188 N HA 0.468 5.208 4.740 -0.000 0.000 0.304 188 N C 0.138 175.513 175.510 -0.225 0.000 1.135 188 N CA -0.592 52.368 53.050 -0.148 0.000 0.817 188 N CB 2.083 40.508 38.487 -0.102 0.000 1.294 188 N HN -0.046 nan 8.380 nan 0.000 0.497 189 V N 2.732 122.467 119.914 -0.298 0.000 2.555 189 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 189 V C 1.470 177.416 176.094 -0.247 0.000 1.044 189 V CA 0.070 62.175 62.300 -0.326 0.000 1.026 189 V CB 0.594 32.146 31.823 -0.451 0.000 0.981 189 V HN 0.562 nan 8.190 nan 0.000 0.480 190 L N 3.626 124.738 121.223 -0.185 0.000 2.433 190 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 190 L C 0.962 177.777 176.870 -0.091 0.000 1.059 190 L CA 0.384 55.151 54.840 -0.121 0.000 0.835 190 L CB 0.132 42.132 42.059 -0.100 0.000 1.076 190 L HN 0.471 nan 8.230 nan 0.000 0.481 191 R N 0.059 120.500 120.500 -0.099 0.000 2.513 191 R HA 0.414 4.754 4.340 -0.000 0.000 0.301 191 R C -1.098 175.165 176.300 -0.063 0.000 0.968 191 R CA -0.105 55.957 56.100 -0.064 0.000 0.872 191 R CB 2.382 32.647 30.300 -0.058 0.000 1.177 191 R HN -0.142 nan 8.270 nan 0.000 0.444 192 S N 2.478 118.164 115.700 -0.023 0.000 2.667 192 S HA 0.286 4.756 4.470 -0.000 0.000 0.304 192 S C -0.992 173.608 174.600 0.001 0.000 1.135 192 S CA -0.464 57.732 58.200 -0.006 0.000 1.125 192 S CB 0.537 63.762 63.200 0.042 0.000 0.996 192 S HN 0.462 nan 8.310 nan 0.000 0.474 193 E N 3.408 123.605 120.200 -0.005 0.000 2.292 193 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 193 E C -0.942 175.652 176.600 -0.009 0.000 0.881 193 E CA -0.700 55.692 56.400 -0.014 0.000 0.754 193 E CB 2.074 31.762 29.700 -0.022 0.000 1.201 193 E HN 0.689 nan 8.360 nan 0.000 0.425 194 I N -0.012 120.533 120.570 -0.041 0.000 2.497 194 I HA 0.459 4.629 4.170 -0.000 0.000 0.284 194 I C -0.803 175.216 176.117 -0.163 0.000 1.060 194 I CA -1.080 60.184 61.300 -0.060 0.000 1.071 194 I CB 1.536 39.509 38.000 -0.044 0.000 1.216 194 I HN 0.195 nan 8.210 nan 0.000 0.442 195 V N 5.800 125.615 119.914 -0.165 0.000 2.465 195 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 195 V C 0.572 176.444 176.094 -0.370 0.000 1.045 195 V CA 0.366 62.507 62.300 -0.264 0.000 0.938 195 V CB 1.381 33.113 31.823 -0.152 0.000 0.986 195 V HN 0.980 nan 8.190 nan 0.000 0.467 196 G N 3.750 112.092 108.800 -0.764 0.000 2.489 196 G HA2 0.644 4.604 3.960 -0.000 0.000 0.327 196 G HA3 0.644 4.604 3.960 -0.000 0.000 0.327 196 G C -0.956 173.829 174.900 -0.192 0.000 1.189 196 G CA -0.392 44.280 45.100 -0.713 0.000 0.962 196 G HN 1.048 nan 8.290 nan 0.000 0.486 197 S N -0.286 115.484 115.700 0.116 0.000 2.592 197 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 197 S C -0.886 173.785 174.600 0.117 0.000 1.169 197 S CA -0.661 57.614 58.200 0.125 0.000 0.958 197 S CB 0.836 64.056 63.200 0.032 0.000 1.095 197 S HN 0.485 nan 8.310 nan 0.000 0.471 198 I N 4.854 125.469 120.570 0.076 0.000 2.417 198 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 198 I C 0.286 176.373 176.117 -0.050 0.000 1.121 198 I CA -0.455 60.854 61.300 0.016 0.000 1.211 198 I CB 0.398 38.387 38.000 -0.019 0.000 1.492 198 I HN 0.393 nan 8.210 nan 0.000 0.522 199 K N 4.946 125.310 120.400 -0.061 0.000 2.202 199 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 199 K C -0.477 175.990 176.600 -0.221 0.000 1.010 199 K CA -0.159 56.037 56.287 -0.151 0.000 0.940 199 K CB 1.452 33.893 32.500 -0.098 0.000 0.983 199 K HN 0.374 nan 8.250 nan 0.000 0.475 200 M N 1.150 120.476 119.600 -0.457 0.000 2.550 200 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 200 M C -1.459 174.557 176.300 -0.473 0.000 1.221 200 M CA -0.636 54.402 55.300 -0.436 0.000 0.873 200 M CB 2.469 34.747 32.600 -0.537 0.000 1.727 200 M HN 0.479 nan 8.290 nan 0.000 0.459 201 R N 2.445 122.806 120.500 -0.232 0.000 2.538 201 R HA 0.829 5.169 4.340 -0.000 0.000 0.292 201 R C -2.242 173.883 176.300 -0.292 0.000 1.008 201 R CA -0.537 55.392 56.100 -0.284 0.000 0.896 201 R CB 1.906 32.054 30.300 -0.253 0.000 1.187 201 R HN 0.590 nan 8.270 nan 0.000 0.440 202 V N 4.439 124.037 119.914 -0.527 0.000 3.049 202 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 202 V C -1.401 174.226 176.094 -0.779 0.000 1.148 202 V CA -0.755 61.278 62.300 -0.445 0.000 0.990 202 V CB 2.348 34.140 31.823 -0.051 0.000 1.039 202 V HN 0.686 nan 8.190 nan 0.000 0.430 203 F N 2.620 122.617 119.950 0.079 0.000 2.766 203 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 203 F C -0.411 175.444 175.800 0.091 0.000 1.434 203 F CA -0.433 57.613 58.000 0.076 0.000 1.139 203 F CB 0.084 39.123 39.000 0.065 0.000 1.816 203 F HN 0.116 nan 8.300 nan 0.000 0.600 204 L N 0.483 121.829 121.223 0.205 0.000 2.448 204 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 204 L C 0.398 177.335 176.870 0.111 0.000 1.104 204 L CA -0.729 54.201 54.840 0.150 0.000 0.800 204 L CB 1.518 43.633 42.059 0.092 0.000 1.241 204 L HN 0.244 nan 8.230 nan 0.000 0.472 205 S N -0.205 115.539 115.700 0.073 0.000 2.449 205 S HA 0.692 5.162 4.470 -0.000 0.000 0.310 205 S C 0.430 175.040 174.600 0.016 0.000 1.096 205 S CA 0.123 58.344 58.200 0.035 0.000 1.095 205 S CB 1.541 64.738 63.200 -0.005 0.000 1.007 205 S HN 1.043 nan 8.310 nan 0.000 0.474 206 G N 2.647 111.452 108.800 0.009 0.000 2.833 206 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 206 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 206 G C -0.455 174.441 174.900 -0.006 0.000 1.412 206 G CA 0.186 45.285 45.100 -0.002 0.000 0.986 206 G HN 0.639 nan 8.290 nan 0.000 0.556 207 M N 2.282 121.875 119.600 -0.012 0.000 2.152 207 M HA 0.516 4.996 4.480 -0.000 0.000 0.215 207 M C -2.945 173.337 176.300 -0.030 0.000 0.987 207 M CA -0.904 54.381 55.300 -0.025 0.000 0.933 207 M CB 1.996 34.582 32.600 -0.023 0.000 2.430 207 M HN 0.278 nan 8.290 nan 0.000 0.373 208 P HA 0.440 nan 4.420 nan 0.000 0.301 208 P C -1.125 176.124 177.300 -0.086 0.000 1.338 208 P CA -0.502 62.573 63.100 -0.042 0.000 0.834 208 P CB 1.158 32.847 31.700 -0.018 0.000 0.967 209 E N 2.973 123.133 120.200 -0.067 0.000 2.223 209 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 209 E C -0.923 175.626 176.600 -0.085 0.000 1.046 209 E CA -0.297 56.052 56.400 -0.086 0.000 0.857 209 E CB 0.232 29.910 29.700 -0.037 0.000 1.055 209 E HN 0.225 nan 8.360 nan 0.000 0.409 210 L N 5.470 126.583 121.223 -0.183 0.000 2.282 210 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 210 L C -0.631 176.303 176.870 0.107 0.000 1.033 210 L CA -0.384 54.379 54.840 -0.127 0.000 0.807 210 L CB 1.257 43.056 42.059 -0.433 0.000 1.209 210 L HN 0.683 nan 8.230 nan 0.000 0.423 211 R N 4.638 125.252 120.500 0.190 0.000 2.310 211 R HA 0.500 4.840 4.340 -0.000 0.000 0.324 211 R C -1.446 175.058 176.300 0.341 0.000 0.955 211 R CA -0.713 55.547 56.100 0.267 0.000 0.830 211 R CB 1.299 31.713 30.300 0.190 0.000 1.154 211 R HN 0.440 nan 8.270 nan 0.000 0.458 212 L N 4.300 125.715 121.223 0.321 0.000 2.298 212 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 212 L C -0.451 176.415 176.870 -0.006 0.000 1.013 212 L CA -0.156 54.798 54.840 0.190 0.000 0.824 212 L CB 1.606 43.744 42.059 0.131 0.000 1.221 212 L HN 0.707 nan 8.230 nan 0.000 0.418 213 G N 5.374 113.937 108.800 -0.395 0.000 2.425 213 G HA2 0.601 4.561 3.960 -0.000 0.000 0.302 213 G HA3 0.601 4.561 3.960 -0.000 0.000 0.302 213 G C -1.018 173.546 174.900 -0.560 0.000 1.159 213 G CA -0.534 44.030 45.100 -0.894 0.000 0.865 213 G HN 0.642 nan 8.290 nan 0.000 0.515 214 L N 0.548 121.567 121.223 -0.340 0.000 2.283 214 L HA 0.404 4.744 4.340 -0.000 0.000 0.259 214 L C 0.267 177.052 176.870 -0.141 0.000 1.027 214 L CA -1.225 53.494 54.840 -0.202 0.000 0.828 214 L CB 2.201 44.184 42.059 -0.128 0.000 1.380 214 L HN 0.483 nan 8.230 nan 0.000 0.425 215 N N 0.208 118.849 118.700 -0.098 0.000 2.288 215 N HA -0.028 4.712 4.740 -0.000 0.000 0.237 215 N C -0.148 175.331 175.510 -0.051 0.000 1.311 215 N CA 0.164 53.176 53.050 -0.063 0.000 0.909 215 N CB 0.784 39.232 38.487 -0.064 0.000 1.167 215 N HN 0.537 nan 8.380 nan 0.000 0.476 216 D N 0.663 121.047 120.400 -0.028 0.000 2.435 216 D HA 0.008 4.648 4.640 -0.000 0.000 0.257 216 D C 1.220 177.500 176.300 -0.033 0.000 1.290 216 D CA 0.447 54.434 54.000 -0.021 0.000 0.994 216 D CB -0.124 40.679 40.800 0.005 0.000 1.014 216 D HN 0.494 nan 8.370 nan 0.000 0.378 217 K N 0.002 120.385 120.400 -0.028 0.000 2.859 217 K HA -0.224 4.096 4.320 -0.000 0.000 0.200 217 K C 0.964 177.543 176.600 -0.036 0.000 0.923 217 K CA 1.268 57.535 56.287 -0.033 0.000 0.831 217 K CB -0.608 31.870 32.500 -0.037 0.000 1.414 217 K HN 0.117 nan 8.250 nan 0.000 0.535 233 L N 2.949 124.174 121.223 0.002 0.000 2.265 233 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 233 L C 1.091 177.969 176.870 0.013 0.000 1.058 233 L CA 0.185 55.034 54.840 0.016 0.000 0.809 233 L CB 0.722 42.798 42.059 0.029 0.000 1.179 233 L HN -0.020 nan 8.230 nan 0.000 0.429 234 E N 2.352 122.558 120.200 0.009 0.000 1.997 234 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 234 E C -0.259 176.347 176.600 0.009 0.000 0.990 234 E CA 1.111 57.513 56.400 0.004 0.000 0.845 234 E CB 0.052 29.748 29.700 -0.006 0.000 0.795 234 E HN 0.730 nan 8.360 nan 0.000 0.479 235 D N -0.931 119.475 120.400 0.011 0.000 2.527 235 D HA 0.397 5.037 4.640 -0.000 0.000 0.233 235 D C -1.548 174.765 176.300 0.021 0.000 1.063 235 D CA -0.749 53.258 54.000 0.011 0.000 0.880 235 D CB 2.034 42.834 40.800 -0.000 0.000 1.457 235 D HN -0.198 nan 8.370 nan 0.000 0.475 236 V N 2.927 122.836 119.914 -0.009 0.000 2.612 236 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 236 V C -0.713 175.300 176.094 -0.134 0.000 1.059 236 V CA -0.757 61.490 62.300 -0.089 0.000 0.886 236 V CB 1.868 33.626 31.823 -0.109 0.000 1.007 236 V HN 0.465 nan 8.190 nan 0.000 0.426 237 K N 4.478 124.745 120.400 -0.222 0.000 2.443 237 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 237 K C -1.348 175.097 176.600 -0.259 0.000 0.933 237 K CA -0.458 55.745 56.287 -0.140 0.000 0.792 237 K CB 2.502 34.972 32.500 -0.050 0.000 1.185 237 K HN 0.393 nan 8.250 nan 0.000 0.425 238 F N 0.425 120.372 119.950 -0.005 0.000 2.450 238 F HA 0.305 4.832 4.527 -0.000 0.000 0.361 238 F C 0.794 176.617 175.800 0.039 0.000 1.092 238 F CA -0.618 57.388 58.000 0.010 0.000 1.105 238 F CB 0.552 39.544 39.000 -0.013 0.000 1.458 238 F HN 0.409 nan 8.300 nan 0.000 0.496 239 H N 1.591 120.801 119.070 0.233 0.000 2.511 239 H HA 0.153 4.709 4.556 -0.000 0.000 0.328 239 H C 0.686 176.062 175.328 0.080 0.000 1.044 239 H CA -0.500 55.612 56.048 0.106 0.000 1.212 239 H CB 1.492 31.320 29.762 0.109 0.000 1.428 239 H HN 0.744 nan 8.280 nan 0.000 0.483 240 Q N 2.713 122.610 119.800 0.161 0.000 2.208 240 Q HA -0.307 4.033 4.340 -0.000 0.000 0.219 240 Q C 1.609 177.714 176.000 0.175 0.000 1.027 240 Q CA 2.601 58.490 55.803 0.144 0.000 0.925 240 Q CB -1.381 27.413 28.738 0.094 0.000 1.006 240 Q HN 0.690 nan 8.270 nan 0.000 0.415 241 C N 0.456 119.910 119.300 0.257 0.000 2.484 241 C HA 0.397 4.857 4.460 -0.000 0.000 0.305 241 C C 0.863 175.969 174.990 0.193 0.000 1.506 241 C CA -0.933 58.177 59.018 0.154 0.000 1.627 241 C CB -1.851 25.905 27.740 0.025 0.000 1.530 241 C HN 0.295 nan 8.230 nan 0.000 0.609 242 V N 0.588 120.577 119.914 0.124 0.000 2.769 242 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 242 V C -0.049 176.000 176.094 -0.075 0.000 1.058 242 V CA -0.589 61.728 62.300 0.028 0.000 0.952 242 V CB 1.639 33.383 31.823 -0.131 0.000 1.019 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 R N 2.393 122.834 120.500 -0.097 0.000 2.621 243 R HA 0.527 4.867 4.340 -0.000 0.000 0.284 243 R C -1.503 174.688 176.300 -0.182 0.000 0.998 243 R CA -0.746 55.274 56.100 -0.133 0.000 0.895 243 R CB 2.271 32.533 30.300 -0.063 0.000 1.195 243 R HN 0.599 nan 8.270 nan 0.000 0.450 244 L N 2.093 123.180 121.223 -0.226 0.000 2.342 244 L HA 0.142 4.482 4.340 -0.000 0.000 0.285 244 L C 0.944 177.730 176.870 -0.139 0.000 1.095 244 L CA -0.140 54.577 54.840 -0.206 0.000 0.843 244 L CB 1.052 42.985 42.059 -0.210 0.000 1.201 244 L HN 0.515 nan 8.230 nan 0.000 0.445 245 S N 5.431 121.080 115.700 -0.086 0.000 2.887 245 S HA -0.029 4.441 4.470 -0.000 0.000 0.337 245 S C 0.482 175.058 174.600 -0.040 0.000 1.209 245 S CA -0.417 57.755 58.200 -0.046 0.000 1.186 245 S CB -0.340 62.866 63.200 0.010 0.000 0.925 245 S HN 0.534 nan 8.310 nan 0.000 0.522 246 R N 3.894 124.331 120.500 -0.105 0.000 2.291 246 R HA -0.251 4.089 4.340 -0.000 0.000 0.270 246 R C 0.742 177.106 176.300 0.106 0.000 1.002 246 R CA 1.113 57.128 56.100 -0.142 0.000 0.920 246 R CB -2.229 28.107 30.300 0.059 0.000 2.449 246 R HN 0.840 nan 8.270 nan 0.000 0.527 247 F N -1.501 118.446 119.950 -0.005 0.000 2.197 247 F HA -0.453 4.074 4.527 -0.000 0.000 0.251 247 F C 1.273 177.069 175.800 -0.006 0.000 1.401 247 F CA 2.192 60.189 58.000 -0.004 0.000 2.020 247 F CB -1.014 37.988 39.000 0.004 0.000 0.539 247 F HN 0.496 nan 8.300 nan 0.000 0.214 248 E N 1.765 122.131 120.200 0.277 0.000 2.319 248 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 248 E C 0.687 177.333 176.600 0.077 0.000 1.050 248 E CA 0.088 56.567 56.400 0.131 0.000 0.878 248 E CB 0.420 30.174 29.700 0.090 0.000 1.066 248 E HN 0.345 nan 8.360 nan 0.000 0.406 249 N N 1.064 119.790 118.700 0.043 0.000 2.187 249 N HA -0.256 4.484 4.740 -0.000 0.000 0.213 249 N C -0.566 174.950 175.510 0.010 0.000 1.162 249 N CA 1.612 54.671 53.050 0.014 0.000 1.049 249 N CB -0.638 37.843 38.487 -0.010 0.000 1.259 249 N HN 0.487 nan 8.380 nan 0.000 0.738 250 D N 1.698 122.114 120.400 0.026 0.000 2.365 250 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 250 D C 0.337 176.655 176.300 0.030 0.000 1.190 250 D CA -0.075 53.944 54.000 0.031 0.000 0.867 250 D CB 0.455 41.285 40.800 0.049 0.000 1.050 250 D HN -0.011 nan 8.370 nan 0.000 0.491 251 R N 2.194 122.702 120.500 0.013 0.000 2.402 251 R HA 0.164 4.504 4.340 -0.000 0.000 0.331 251 R C -0.108 176.188 176.300 -0.006 0.000 1.040 251 R CA 0.251 56.346 56.100 -0.007 0.000 0.980 251 R CB -0.308 29.975 30.300 -0.028 0.000 0.967 251 R HN 0.251 nan 8.270 nan 0.000 0.440 252 T N 3.095 117.650 114.554 0.002 0.000 3.032 252 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 252 T C -0.337 174.360 174.700 -0.004 0.000 1.078 252 T CA -0.584 61.536 62.100 0.033 0.000 1.028 252 T CB 1.535 70.461 68.868 0.098 0.000 1.091 252 T HN 0.212 nan 8.240 nan 0.000 0.457 253 I N 3.392 123.962 120.570 -0.001 0.000 2.555 253 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 253 I C 0.657 176.816 176.117 0.070 0.000 1.082 253 I CA -0.467 60.798 61.300 -0.058 0.000 1.167 253 I CB 0.740 38.647 38.000 -0.155 0.000 1.312 253 I HN 0.706 nan 8.210 nan 0.000 0.493 254 S N 5.781 121.564 115.700 0.138 0.000 2.610 254 S HA 0.937 5.407 4.470 -0.000 0.000 0.273 254 S C -0.342 174.545 174.600 0.479 0.000 1.274 254 S CA -0.408 57.975 58.200 0.305 0.000 1.023 254 S CB 1.232 64.521 63.200 0.148 0.000 0.962 254 S HN 0.493 nan 8.310 nan 0.000 0.523 255 F N -2.139 117.814 119.950 0.004 0.000 2.985 255 F HA 0.500 5.027 4.527 -0.000 0.000 0.332 255 F C -2.338 173.455 175.800 -0.011 0.000 1.126 255 F CA -1.623 56.370 58.000 -0.011 0.000 0.884 255 F CB 0.513 39.511 39.000 -0.005 0.000 1.361 255 F HN 0.477 nan 8.300 nan 0.000 0.450 256 I N 2.253 122.673 120.570 -0.249 0.000 2.411 256 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 256 I C -2.639 173.270 176.117 -0.346 0.000 1.012 256 I CA -1.989 59.099 61.300 -0.353 0.000 1.119 256 I CB 1.785 39.685 38.000 -0.167 0.000 1.261 256 I HN 0.281 nan 8.210 nan 0.000 0.448 257 P HA 0.275 nan 4.420 nan 0.000 0.271 257 P C -2.379 174.689 177.300 -0.386 0.000 1.218 257 P CA -0.832 61.984 63.100 -0.472 0.000 0.780 257 P CB 0.161 31.742 31.700 -0.198 0.000 0.901 258 P HA 0.136 nan 4.420 nan 0.000 0.312 258 P C -0.692 176.555 177.300 -0.088 0.000 1.307 258 P CA 0.143 63.107 63.100 -0.226 0.000 0.738 258 P CB 0.272 31.833 31.700 -0.231 0.000 1.422 259 D N -1.902 118.497 120.400 -0.002 0.000 2.192 259 D HA 0.506 5.146 4.640 -0.000 0.000 0.246 259 D C 0.512 176.813 176.300 0.001 0.000 1.042 259 D CA 0.516 54.520 54.000 0.006 0.000 0.847 259 D CB 0.814 41.637 40.800 0.038 0.000 1.186 259 D HN 0.577 nan 8.370 nan 0.000 0.461 260 G N 2.951 111.669 108.800 -0.138 0.000 2.481 260 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G C -0.302 174.498 174.900 -0.167 0.000 1.210 260 G CA -0.214 44.746 45.100 -0.233 0.000 0.936 260 G HN 0.619 nan 8.290 nan 0.000 0.583 261 E N 0.012 120.160 120.200 -0.086 0.000 2.248 261 E HA 0.695 5.045 4.350 -0.000 0.000 0.272 261 E C -0.415 176.231 176.600 0.078 0.000 1.008 261 E CA -0.400 55.944 56.400 -0.094 0.000 0.856 261 E CB 1.049 30.677 29.700 -0.120 0.000 1.120 261 E HN 1.190 nan 8.360 nan 0.000 0.397 262 F N -0.336 119.577 119.950 -0.063 0.000 2.829 262 F HA 0.246 4.773 4.527 -0.000 0.000 0.319 262 F C -1.655 174.146 175.800 0.001 0.000 1.153 262 F CA -1.110 56.869 58.000 -0.034 0.000 0.912 262 F CB 0.821 39.775 39.000 -0.076 0.000 1.292 262 F HN 0.332 nan 8.300 nan 0.000 0.447 263 E N 2.469 122.745 120.200 0.128 0.000 2.014 263 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 263 E C 0.298 177.072 176.600 0.290 0.000 0.997 263 E CA -0.686 55.749 56.400 0.058 0.000 0.804 263 E CB 1.263 31.012 29.700 0.082 0.000 1.090 263 E HN 0.821 nan 8.360 nan 0.000 0.401 264 L N 5.472 126.763 121.223 0.114 0.000 2.083 264 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 264 L C 0.334 177.311 176.870 0.179 0.000 1.083 264 L CA 1.667 56.696 54.840 0.316 0.000 0.752 264 L CB -0.172 41.970 42.059 0.139 0.000 0.899 264 L HN 0.791 nan 8.230 nan 0.000 0.433 265 M N -1.361 118.272 119.600 0.055 0.000 2.660 265 M HA 0.385 4.865 4.480 -0.000 0.000 0.281 265 M C -1.536 174.744 176.300 -0.034 0.000 1.131 265 M CA -0.023 55.239 55.300 -0.064 0.000 0.858 265 M CB 1.533 34.000 32.600 -0.223 0.000 1.732 265 M HN 0.111 nan 8.290 nan 0.000 0.516 266 S N 1.857 117.529 115.700 -0.048 0.000 2.704 266 S HA 1.048 5.518 4.470 -0.000 0.000 0.296 266 S C -1.400 173.365 174.600 0.275 0.000 1.138 266 S CA -0.395 57.883 58.200 0.131 0.000 0.875 266 S CB 2.430 65.648 63.200 0.029 0.000 1.151 266 S HN 1.453 nan 8.310 nan 0.000 0.500 267 Y N -2.576 117.648 120.300 -0.125 0.000 2.755 267 Y HA 0.636 5.186 4.550 -0.000 0.000 0.368 267 Y C -1.875 173.982 175.900 -0.072 0.000 1.177 267 Y CA -1.316 56.715 58.100 -0.115 0.000 1.290 267 Y CB 0.195 38.568 38.460 -0.146 0.000 1.415 267 Y HN 0.874 nan 8.280 nan 0.000 0.501 268 R N 2.546 122.990 120.500 -0.093 0.000 2.561 268 R HA 0.870 5.210 4.340 -0.000 0.000 0.297 268 R C -1.296 174.969 176.300 -0.059 0.000 0.969 268 R CA -0.909 55.108 56.100 -0.138 0.000 0.879 268 R CB 2.252 32.505 30.300 -0.079 0.000 1.178 268 R HN 0.709 nan 8.270 nan 0.000 0.445 269 L N 0.812 121.989 121.223 -0.075 0.000 2.341 269 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 269 L C -0.380 176.477 176.870 -0.022 0.000 1.009 269 L CA -0.909 53.918 54.840 -0.021 0.000 0.819 269 L CB 2.025 44.083 42.059 -0.002 0.000 1.323 269 L HN 0.622 nan 8.230 nan 0.000 0.425 270 N N 0.408 119.102 118.700 -0.010 0.000 2.626 270 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 270 N C -1.527 173.981 175.510 -0.003 0.000 1.005 270 N CA -0.012 53.035 53.050 -0.005 0.000 0.905 270 N CB 1.028 39.511 38.487 -0.008 0.000 1.128 270 N HN 0.647 nan 8.380 nan 0.000 0.512 271 T N 1.269 115.832 114.554 0.014 0.000 3.172 271 T HA 0.126 4.476 4.350 -0.000 0.000 0.320 271 T C -0.813 173.939 174.700 0.087 0.000 1.085 271 T CA -0.536 61.575 62.100 0.018 0.000 1.052 271 T CB 0.816 69.680 68.868 -0.006 0.000 1.107 271 T HN 0.410 nan 8.240 nan 0.000 0.458 272 H N 1.864 120.908 119.070 -0.044 0.000 3.299 272 H HA 0.097 4.653 4.556 -0.000 0.000 0.225 272 H C -0.003 175.288 175.328 -0.061 0.000 0.834 272 H CA -0.208 55.805 56.048 -0.059 0.000 1.370 272 H CB 0.047 29.774 29.762 -0.058 0.000 1.526 272 H HN 0.127 nan 8.280 nan 0.000 0.504 273 V N 6.091 126.027 119.914 0.037 0.000 2.318 273 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 273 V C 0.346 176.399 176.094 -0.067 0.000 1.030 273 V CA -0.798 61.501 62.300 -0.001 0.000 0.844 273 V CB 0.805 32.642 31.823 0.023 0.000 1.015 273 V HN 0.682 nan 8.190 nan 0.000 0.460 274 K N 6.050 126.397 120.400 -0.089 0.000 2.441 274 K HA -0.010 4.310 4.320 -0.000 0.000 0.273 274 K C -2.297 174.196 176.600 -0.178 0.000 1.090 274 K CA -0.863 55.328 56.287 -0.161 0.000 1.158 274 K CB -0.084 32.340 32.500 -0.128 0.000 0.847 274 K HN 0.405 nan 8.250 nan 0.000 0.483 275 P HA -0.170 nan 4.420 nan 0.000 0.248 275 P C 0.716 178.014 177.300 -0.004 0.000 1.127 275 P CA 0.452 63.449 63.100 -0.172 0.000 0.801 275 P CB 0.191 31.589 31.700 -0.502 0.000 0.732 276 L N 3.510 124.816 121.223 0.137 0.000 1.991 276 L HA -0.182 4.158 4.340 -0.000 0.000 0.221 276 L C 1.263 178.188 176.870 0.092 0.000 1.079 276 L CA 1.712 56.484 54.840 -0.113 0.000 0.778 276 L CB -0.480 41.684 42.059 0.175 0.000 0.893 276 L HN 0.379 nan 8.230 nan 0.000 0.437 277 I N -0.866 119.927 120.570 0.373 0.000 2.555 277 I HA 0.122 4.292 4.170 -0.000 0.000 0.275 277 I C -0.252 176.122 176.117 0.428 0.000 1.082 277 I CA -0.549 60.940 61.300 0.315 0.000 1.167 277 I CB 0.844 38.911 38.000 0.110 0.000 1.312 277 I HN 0.193 nan 8.210 nan 0.000 0.493 278 W N 7.309 128.699 121.300 0.150 0.000 1.992 278 W HA 0.571 5.231 4.660 -0.000 0.000 0.360 278 W C -0.223 176.348 176.519 0.087 0.000 1.369 278 W CA -0.245 57.157 57.345 0.094 0.000 1.403 278 W CB 0.592 30.081 29.460 0.048 0.000 1.215 278 W HN 0.209 nan 8.180 nan 0.000 0.643 279 I N 0.974 121.913 120.570 0.615 0.000 2.961 279 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 279 I C -1.126 175.048 176.117 0.094 0.000 1.505 279 I CA -0.990 60.450 61.300 0.234 0.000 0.964 279 I CB 2.538 40.685 38.000 0.245 0.000 1.348 279 I HN 0.433 nan 8.210 nan 0.000 0.508 280 E N 1.388 121.599 120.200 0.020 0.000 2.537 280 E HA 0.443 4.793 4.350 -0.000 0.000 0.301 280 E C -1.716 174.885 176.600 0.002 0.000 0.990 280 E CA -0.876 55.512 56.400 -0.020 0.000 0.828 280 E CB 1.834 31.426 29.700 -0.180 0.000 1.243 280 E HN 0.497 nan 8.360 nan 0.000 0.414 281 S N 1.338 117.045 115.700 0.012 0.000 2.454 281 S HA 0.694 5.164 4.470 -0.000 0.000 0.306 281 S C -0.102 174.435 174.600 -0.105 0.000 1.100 281 S CA -0.644 57.549 58.200 -0.013 0.000 1.087 281 S CB 1.490 64.721 63.200 0.051 0.000 1.019 281 S HN 0.430 nan 8.310 nan 0.000 0.480 282 V N 3.851 123.682 119.914 -0.138 0.000 2.630 282 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 282 V C 0.049 175.972 176.094 -0.286 0.000 1.046 282 V CA -0.884 61.316 62.300 -0.166 0.000 0.934 282 V CB 1.242 32.998 31.823 -0.110 0.000 1.003 282 V HN 0.923 nan 8.190 nan 0.000 0.451 283 I N 2.203 122.610 120.570 -0.272 0.000 2.797 283 I HA 0.606 4.776 4.170 -0.000 0.000 0.307 283 I C -0.410 175.599 176.117 -0.179 0.000 1.033 283 I CA -0.531 60.568 61.300 -0.334 0.000 1.071 283 I CB 2.152 39.953 38.000 -0.332 0.000 1.255 283 I HN 0.679 nan 8.210 nan 0.000 0.445 284 E N 4.673 124.786 120.200 -0.144 0.000 2.640 284 E HA 0.183 4.533 4.350 -0.000 0.000 0.360 284 E C -1.587 174.987 176.600 -0.045 0.000 1.014 284 E CA -0.622 55.733 56.400 -0.075 0.000 0.757 284 E CB 1.496 31.160 29.700 -0.059 0.000 1.565 284 E HN 0.515 nan 8.360 nan 0.000 0.381 285 K N 2.113 122.502 120.400 -0.018 0.000 2.340 285 K HA 0.723 5.043 4.320 -0.000 0.000 0.244 285 K C -0.169 176.494 176.600 0.107 0.000 0.973 285 K CA -0.727 55.570 56.287 0.017 0.000 0.828 285 K CB 2.731 35.241 32.500 0.016 0.000 1.226 285 K HN 0.427 nan 8.250 nan 0.000 0.437 286 H N -0.431 118.615 119.070 -0.040 0.000 2.825 286 H HA -0.221 4.335 4.556 -0.000 0.000 0.230 286 H C 0.188 175.480 175.328 -0.060 0.000 1.375 286 H CA 1.140 57.161 56.048 -0.045 0.000 1.019 286 H CB -0.621 29.111 29.762 -0.050 0.000 1.597 286 H HN 1.058 nan 8.280 nan 0.000 0.424 287 S N 0.376 116.172 115.700 0.159 0.000 4.158 287 S HA -0.332 4.138 4.470 -0.000 0.000 0.538 287 S C 0.383 174.825 174.600 -0.263 0.000 1.845 287 S CA 1.818 60.001 58.200 -0.029 0.000 4.227 287 S CB -1.648 61.523 63.200 -0.048 0.000 0.452 287 S HN 0.837 nan 8.310 nan 0.000 0.455 288 H N 2.314 121.364 119.070 -0.034 0.000 2.638 288 H HA 0.586 5.142 4.556 -0.000 0.000 0.242 288 H C 0.861 176.154 175.328 -0.059 0.000 1.610 288 H CA 0.279 56.298 56.048 -0.048 0.000 1.275 288 H CB 0.297 30.041 29.762 -0.031 0.000 1.583 288 H HN 0.751 nan 8.280 nan 0.000 0.556 289 S N 2.381 118.073 115.700 -0.013 0.000 3.217 289 S HA -0.244 4.226 4.470 -0.000 0.000 0.324 289 S C 0.659 175.257 174.600 -0.002 0.000 0.758 289 S CA 0.640 58.822 58.200 -0.030 0.000 1.284 289 S CB -0.743 62.448 63.200 -0.014 0.000 0.799 289 S HN 0.519 nan 8.310 nan 0.000 0.409 290 R N 0.241 120.734 120.500 -0.013 0.000 2.787 290 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 290 R C -0.171 176.086 176.300 -0.072 0.000 0.993 290 R CA -0.701 55.376 56.100 -0.039 0.000 0.993 290 R CB 1.519 31.795 30.300 -0.039 0.000 1.155 290 R HN 0.472 nan 8.270 nan 0.000 0.486 291 I N 0.151 120.626 120.570 -0.159 0.000 2.656 291 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 291 I C -1.380 174.610 176.117 -0.211 0.000 1.144 291 I CA -0.471 60.728 61.300 -0.168 0.000 1.038 291 I CB 2.093 40.005 38.000 -0.147 0.000 1.244 291 I HN 0.664 nan 8.210 nan 0.000 0.420 292 E N 6.122 126.291 120.200 -0.051 0.000 2.171 292 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 292 E C -2.102 174.552 176.600 0.089 0.000 0.916 292 E CA -0.497 55.956 56.400 0.089 0.000 0.774 292 E CB 1.520 31.291 29.700 0.119 0.000 1.128 292 E HN 0.555 nan 8.360 nan 0.000 0.403 293 Y N 2.841 123.067 120.300 -0.123 0.000 2.446 293 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 293 Y C 0.034 175.867 175.900 -0.112 0.000 1.055 293 Y CA -0.823 57.214 58.100 -0.105 0.000 1.101 293 Y CB 2.027 40.431 38.460 -0.094 0.000 1.221 293 Y HN 0.498 nan 8.280 nan 0.000 0.460 294 M N 4.800 124.406 119.600 0.010 0.000 2.165 294 M HA 0.601 5.081 4.480 -0.000 0.000 0.283 294 M C -2.097 174.203 176.300 0.000 0.000 0.978 294 M CA -0.904 54.385 55.300 -0.020 0.000 0.948 294 M CB 0.925 33.507 32.600 -0.030 0.000 1.599 294 M HN 0.430 nan 8.290 nan 0.000 0.450 295 V N 2.225 122.145 119.914 0.010 0.000 2.407 295 V HA 0.611 4.731 4.120 -0.000 0.000 0.291 295 V C -0.653 175.535 176.094 0.156 0.000 1.018 295 V CA -0.805 61.546 62.300 0.085 0.000 0.842 295 V CB 1.299 33.205 31.823 0.138 0.000 0.996 295 V HN 0.836 nan 8.190 nan 0.000 0.426 296 K N 3.211 123.685 120.400 0.123 0.000 2.118 296 K HA 0.844 5.164 4.320 -0.000 0.000 0.267 296 K C -0.203 176.514 176.600 0.195 0.000 0.991 296 K CA -0.244 56.131 56.287 0.146 0.000 0.916 296 K CB 2.056 34.570 32.500 0.022 0.000 1.041 296 K HN 1.026 nan 8.250 nan 0.000 0.455 297 A N 3.526 126.503 122.820 0.262 0.000 2.605 297 A HA 0.276 4.596 4.320 -0.000 0.000 0.293 297 A C -0.914 176.817 177.584 0.246 0.000 1.216 297 A CA -0.839 51.336 52.037 0.230 0.000 0.742 297 A CB 0.378 19.493 19.000 0.192 0.000 1.170 297 A HN 0.657 nan 8.150 nan 0.000 0.443 298 K N 0.971 121.494 120.400 0.205 0.000 2.118 298 K HA 0.530 4.850 4.320 -0.000 0.000 0.264 298 K C 0.175 176.948 176.600 0.287 0.000 1.000 298 K CA -0.214 56.199 56.287 0.210 0.000 0.929 298 K CB 1.228 33.828 32.500 0.166 0.000 1.021 298 K HN 0.670 nan 8.250 nan 0.000 0.463 299 S N 1.737 117.621 115.700 0.308 0.000 2.505 299 S HA 0.150 4.620 4.470 -0.000 0.000 0.280 299 S C -0.392 174.405 174.600 0.329 0.000 1.197 299 S CA -0.968 57.508 58.200 0.460 0.000 1.138 299 S CB 0.527 64.067 63.200 0.567 0.000 1.010 299 S HN 0.482 nan 8.310 nan 0.000 0.480 300 Q N 2.963 122.782 119.800 0.030 0.000 2.452 300 Q HA 0.437 4.777 4.340 -0.000 0.000 0.230 300 Q C -1.303 174.191 176.000 -0.843 0.000 1.180 300 Q CA 0.180 55.835 55.803 -0.246 0.000 0.914 300 Q CB -0.057 28.567 28.738 -0.191 0.000 1.408 300 Q HN 0.724 nan 8.270 nan 0.000 0.520 301 F N -0.041 119.897 119.950 -0.020 0.000 2.754 301 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 301 F C -0.446 175.341 175.800 -0.021 0.000 1.156 301 F CA -1.451 56.514 58.000 -0.058 0.000 0.950 301 F CB 0.982 39.872 39.000 -0.183 0.000 1.388 301 F HN 0.087 nan 8.300 nan 0.000 0.485 302 K N 1.062 121.612 120.400 0.251 0.000 2.339 302 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 302 K C 0.350 177.023 176.600 0.123 0.000 1.050 302 K CA -0.432 55.950 56.287 0.157 0.000 0.956 302 K CB 1.261 33.870 32.500 0.182 0.000 0.990 302 K HN 0.595 nan 8.250 nan 0.000 0.475 303 R N 1.765 122.310 120.500 0.074 0.000 2.112 303 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 303 R C 2.175 178.487 176.300 0.019 0.000 1.137 303 R CA 1.770 57.894 56.100 0.039 0.000 0.944 303 R CB -0.478 29.835 30.300 0.022 0.000 0.857 303 R HN 0.678 nan 8.270 nan 0.000 0.435 304 R N 1.287 121.806 120.500 0.033 0.000 2.228 304 R HA -0.164 4.176 4.340 -0.000 0.000 0.264 304 R C 0.567 176.878 176.300 0.018 0.000 1.179 304 R CA 1.974 58.093 56.100 0.031 0.000 0.998 304 R CB -0.141 30.190 30.300 0.051 0.000 0.885 304 R HN 0.394 nan 8.270 nan 0.000 0.466 305 S N -1.725 113.974 115.700 -0.001 0.000 2.798 305 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 305 S C -0.304 174.195 174.600 -0.167 0.000 1.122 305 S CA -0.253 57.915 58.200 -0.053 0.000 0.949 305 S CB 2.275 65.470 63.200 -0.009 0.000 1.235 305 S HN 0.267 nan 8.310 nan 0.000 0.552 306 T N -2.766 111.648 114.554 -0.233 0.000 2.894 306 T HA 0.785 5.135 4.350 -0.000 0.000 0.309 306 T C -0.546 173.935 174.700 -0.365 0.000 1.208 306 T CA -0.669 61.252 62.100 -0.297 0.000 1.016 306 T CB 1.037 69.801 68.868 -0.174 0.000 1.192 306 T HN 1.264 nan 8.240 nan 0.000 0.491 307 A N 2.079 124.661 122.820 -0.397 0.000 2.293 307 A HA 0.748 5.068 4.320 -0.000 0.000 0.302 307 A C 0.055 177.530 177.584 -0.180 0.000 1.119 307 A CA -0.767 51.045 52.037 -0.375 0.000 0.823 307 A CB 0.283 19.000 19.000 -0.472 0.000 1.097 307 A HN 0.807 nan 8.150 nan 0.000 0.491 308 N N 0.070 118.678 118.700 -0.154 0.000 2.362 308 N HA 0.207 4.947 4.740 -0.000 0.000 0.299 308 N C -0.084 175.401 175.510 -0.041 0.000 1.170 308 N CA -0.287 52.715 53.050 -0.080 0.000 0.825 308 N CB 1.461 39.898 38.487 -0.083 0.000 1.299 308 N HN 0.798 nan 8.380 nan 0.000 0.502 309 N N -0.230 118.459 118.700 -0.019 0.000 2.693 309 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 309 N C -0.622 174.881 175.510 -0.011 0.000 1.033 309 N CA 0.347 53.395 53.050 -0.003 0.000 0.747 309 N CB -0.674 37.816 38.487 0.005 0.000 0.964 309 N HN 0.299 nan 8.380 nan 0.000 0.540 310 V N -0.000 119.889 119.914 -0.042 0.000 2.811 310 V HA 0.288 4.408 4.120 -0.000 0.000 0.302 310 V C 0.400 176.433 176.094 -0.103 0.000 1.063 310 V CA 0.227 62.471 62.300 -0.093 0.000 1.088 310 V CB 1.144 32.836 31.823 -0.217 0.000 0.982 310 V HN 0.339 nan 8.190 nan 0.000 0.485 311 E N 5.256 125.395 120.200 -0.101 0.000 2.343 311 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 311 E C -1.451 175.154 176.600 0.009 0.000 0.910 311 E CA -0.607 55.783 56.400 -0.017 0.000 0.757 311 E CB 2.457 32.215 29.700 0.097 0.000 1.218 311 E HN 0.595 nan 8.360 nan 0.000 0.435 312 I N 2.300 122.934 120.570 0.106 0.000 2.378 312 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 312 I C -0.408 175.929 176.117 0.367 0.000 0.992 312 I CA -0.591 60.815 61.300 0.176 0.000 1.154 312 I CB 1.123 39.215 38.000 0.154 0.000 1.315 312 I HN 0.391 nan 8.210 nan 0.000 0.448 313 H N 7.137 126.243 119.070 0.060 0.000 2.685 313 H HA 0.468 5.024 4.556 -0.000 0.000 0.286 313 H C -0.543 174.830 175.328 0.075 0.000 1.102 313 H CA -0.652 55.435 56.048 0.065 0.000 1.254 313 H CB 1.230 31.015 29.762 0.038 0.000 1.397 313 H HN 0.379 nan 8.280 nan 0.000 0.473 314 I N 5.812 126.489 120.570 0.178 0.000 2.321 314 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 314 I C -2.315 173.854 176.117 0.087 0.000 0.998 314 I CA -2.240 59.139 61.300 0.131 0.000 1.227 314 I CB 1.599 39.662 38.000 0.105 0.000 1.368 314 I HN 0.278 nan 8.210 nan 0.000 0.466 315 P HA 0.168 nan 4.420 nan 0.000 0.271 315 P C -0.957 176.377 177.300 0.056 0.000 1.216 315 P CA -0.076 63.072 63.100 0.081 0.000 0.776 315 P CB 0.903 32.661 31.700 0.097 0.000 0.881 316 V N 0.010 119.932 119.914 0.013 0.000 3.216 316 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 316 V C -2.875 173.211 176.094 -0.013 0.000 1.286 316 V CA -3.046 59.225 62.300 -0.048 0.000 1.048 316 V CB 1.061 32.716 31.823 -0.279 0.000 1.081 316 V HN 0.202 nan 8.190 nan 0.000 0.442 317 P HA 0.195 nan 4.420 nan 0.000 0.260 317 P C 0.409 177.713 177.300 0.007 0.000 1.185 317 P CA 0.527 63.652 63.100 0.042 0.000 0.763 317 P CB 0.140 31.907 31.700 0.111 0.000 0.776 318 N N 1.523 120.246 118.700 0.038 0.000 2.187 318 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 318 N C -0.209 175.335 175.510 0.057 0.000 1.002 318 N CA 1.516 54.593 53.050 0.046 0.000 0.882 318 N CB -0.337 38.175 38.487 0.042 0.000 1.003 318 N HN 0.522 nan 8.380 nan 0.000 0.443 319 D N -0.654 119.774 120.400 0.047 0.000 2.551 319 D HA 0.413 5.053 4.640 -0.000 0.000 0.294 319 D C -0.769 175.554 176.300 0.038 0.000 1.201 319 D CA -0.187 53.848 54.000 0.059 0.000 0.941 319 D CB 0.716 41.551 40.800 0.058 0.000 0.995 319 D HN 0.218 nan 8.370 nan 0.000 0.502 320 A N 1.142 123.944 122.820 -0.029 0.000 2.287 320 A HA 0.428 4.748 4.320 -0.000 0.000 0.273 320 A C 0.963 178.531 177.584 -0.028 0.000 1.091 320 A CA -0.434 51.479 52.037 -0.207 0.000 0.817 320 A CB 0.695 19.184 19.000 -0.852 0.000 1.069 320 A HN 0.400 nan 8.150 nan 0.000 0.492 321 D N -0.516 119.868 120.400 -0.027 0.000 2.845 321 D HA 0.100 4.740 4.640 -0.000 0.000 0.272 321 D C 0.344 176.672 176.300 0.047 0.000 1.275 321 D CA 1.145 55.179 54.000 0.058 0.000 1.029 321 D CB -0.360 40.480 40.800 0.067 0.000 1.131 321 D HN 0.671 nan 8.370 nan 0.000 0.423 322 S N -0.300 115.380 115.700 -0.034 0.000 2.572 322 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 322 S C -3.142 171.402 174.600 -0.092 0.000 1.150 322 S CA -1.135 57.042 58.200 -0.038 0.000 0.944 322 S CB 2.501 65.725 63.200 0.039 0.000 1.071 322 S HN -0.081 nan 8.310 nan 0.000 0.479 323 P HA 0.581 nan 4.420 nan 0.000 0.280 323 P C -1.127 176.094 177.300 -0.132 0.000 1.272 323 P CA -0.737 62.282 63.100 -0.136 0.000 0.819 323 P CB 0.540 32.029 31.700 -0.353 0.000 1.122 324 K N 0.946 121.336 120.400 -0.016 0.000 2.897 324 K HA 0.300 4.620 4.320 -0.000 0.000 0.243 324 K C -1.064 175.652 176.600 0.193 0.000 1.189 324 K CA -0.080 56.215 56.287 0.015 0.000 1.032 324 K CB 0.475 33.046 32.500 0.117 0.000 1.302 324 K HN 0.395 nan 8.250 nan 0.000 0.568 325 F N 1.857 121.756 119.950 -0.085 0.000 2.384 325 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 325 F C 0.653 176.378 175.800 -0.124 0.000 1.103 325 F CA -0.792 57.120 58.000 -0.147 0.000 1.157 325 F CB 1.093 40.013 39.000 -0.134 0.000 1.167 325 F HN -0.068 nan 8.300 nan 0.000 0.529 326 K N 2.395 122.812 120.400 0.029 0.000 2.637 326 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 326 K C -1.328 175.226 176.600 -0.076 0.000 0.971 326 K CA -0.574 55.707 56.287 -0.010 0.000 0.858 326 K CB 2.404 34.900 32.500 -0.006 0.000 1.170 326 K HN 0.579 nan 8.250 nan 0.000 0.443 327 T N 0.536 115.063 114.554 -0.045 0.000 2.956 327 T HA 0.140 4.490 4.350 -0.000 0.000 0.312 327 T C 1.023 175.734 174.700 0.018 0.000 1.151 327 T CA -0.589 61.480 62.100 -0.051 0.000 1.024 327 T CB 1.897 70.687 68.868 -0.131 0.000 1.140 327 T HN 0.414 nan 8.240 nan 0.000 0.473 328 T N 1.123 115.686 114.554 0.015 0.000 2.746 328 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 328 T C 0.957 175.650 174.700 -0.010 0.000 1.039 328 T CA 1.044 63.129 62.100 -0.024 0.000 1.142 328 T CB 0.049 68.861 68.868 -0.094 0.000 0.866 328 T HN 0.441 nan 8.240 nan 0.000 0.444 329 V N -0.091 119.882 119.914 0.098 0.000 2.815 329 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 329 V C 0.971 177.303 176.094 0.397 0.000 1.064 329 V CA -0.732 61.670 62.300 0.170 0.000 0.952 329 V CB 0.873 32.770 31.823 0.122 0.000 1.020 329 V HN 0.628 nan 8.190 nan 0.000 0.439 330 G N 2.797 111.775 108.800 0.296 0.000 2.707 330 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G C -0.052 175.061 174.900 0.356 0.000 1.345 330 G CA 0.068 45.368 45.100 0.334 0.000 0.912 330 G HN 1.897 nan 8.290 nan 0.000 0.563 331 S N -1.576 114.328 115.700 0.340 0.000 2.532 331 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 331 S C -0.407 174.400 174.600 0.345 0.000 1.105 331 S CA -0.180 58.184 58.200 0.274 0.000 1.018 331 S CB 2.217 65.529 63.200 0.188 0.000 1.021 331 S HN 1.458 nan 8.310 nan 0.000 0.483 332 V N 3.381 123.470 119.914 0.292 0.000 2.732 332 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 332 V C 0.031 176.436 176.094 0.518 0.000 1.053 332 V CA -0.790 61.684 62.300 0.289 0.000 0.957 332 V CB 1.439 33.175 31.823 -0.145 0.000 1.018 332 V HN 1.120 nan 8.190 nan 0.000 0.452 333 K N 1.195 121.908 120.400 0.521 0.000 2.466 333 K HA 0.657 4.977 4.320 -0.000 0.000 0.277 333 K C -1.833 175.145 176.600 0.631 0.000 1.039 333 K CA -0.915 55.690 56.287 0.530 0.000 0.904 333 K CB 2.254 34.898 32.500 0.240 0.000 1.506 333 K HN 0.543 nan 8.250 nan 0.000 0.441 334 W N 0.903 122.322 121.300 0.198 0.000 2.882 334 W HA 0.591 5.251 4.660 -0.000 0.000 0.345 334 W C -1.796 174.726 176.519 0.005 0.000 1.125 334 W CA -0.741 56.673 57.345 0.114 0.000 1.167 334 W CB 1.839 31.360 29.460 0.103 0.000 1.431 334 W HN 0.524 nan 8.180 nan 0.000 0.543 335 V N 2.772 122.507 119.914 -0.299 0.000 2.757 335 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 335 V C -2.359 173.428 176.094 -0.513 0.000 0.971 335 V CA -1.672 60.319 62.300 -0.514 0.000 0.906 335 V CB 1.359 33.060 31.823 -0.202 0.000 1.056 335 V HN 0.431 nan 8.190 nan 0.000 0.489 336 P HA -0.146 nan 4.420 nan 0.000 0.217 336 P C 0.549 177.763 177.300 -0.144 0.000 1.151 336 P CA 1.437 64.340 63.100 -0.328 0.000 0.849 336 P CB 0.194 31.619 31.700 -0.459 0.000 0.787 337 E N -0.185 119.899 120.200 -0.193 0.000 2.384 337 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 337 E C 0.401 176.962 176.600 -0.066 0.000 1.012 337 E CA 0.027 56.362 56.400 -0.108 0.000 0.901 337 E CB -0.180 29.451 29.700 -0.116 0.000 0.967 337 E HN 0.036 nan 8.360 nan 0.000 0.435 338 N N 0.390 119.073 118.700 -0.028 0.000 2.961 338 N HA -0.219 4.521 4.740 -0.000 0.000 0.223 338 N C -0.787 174.735 175.510 0.021 0.000 0.866 338 N CA 1.387 54.435 53.050 -0.003 0.000 1.030 338 N CB -0.936 37.546 38.487 -0.009 0.000 1.037 338 N HN 0.521 nan 8.380 nan 0.000 0.608 339 S N -0.176 115.543 115.700 0.030 0.000 3.667 339 S HA -0.218 4.252 4.470 -0.000 0.000 0.405 339 S C -0.425 174.227 174.600 0.085 0.000 0.913 339 S CA 1.413 59.661 58.200 0.080 0.000 1.288 339 S CB -1.326 61.907 63.200 0.056 0.000 0.905 339 S HN 0.745 nan 8.310 nan 0.000 0.550 340 E N 0.040 120.314 120.200 0.123 0.000 2.366 340 E HA 0.716 5.066 4.350 -0.000 0.000 0.278 340 E C -0.534 176.163 176.600 0.161 0.000 0.923 340 E CA -1.180 55.276 56.400 0.094 0.000 0.761 340 E CB 1.743 31.475 29.700 0.052 0.000 1.231 340 E HN 0.336 nan 8.360 nan 0.000 0.443 341 I N 2.348 122.955 120.570 0.063 0.000 2.353 341 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 341 I C -1.361 174.783 176.117 0.043 0.000 0.992 341 I CA -0.974 60.356 61.300 0.051 0.000 1.268 341 I CB 1.164 39.058 38.000 -0.176 0.000 1.387 341 I HN 0.428 nan 8.210 nan 0.000 0.478 342 V N 8.327 128.294 119.914 0.087 0.000 2.378 342 V HA 0.241 4.362 4.120 -0.000 0.000 0.288 342 V C -0.838 175.379 176.094 0.205 0.000 1.016 342 V CA -0.426 61.931 62.300 0.094 0.000 0.840 342 V CB 1.403 33.224 31.823 -0.003 0.000 0.994 342 V HN 0.699 nan 8.190 nan 0.000 0.431 343 W N 5.051 126.356 121.300 0.009 0.000 2.338 343 W HA 0.620 5.280 4.660 -0.000 0.000 0.307 343 W C 0.107 176.665 176.519 0.064 0.000 1.167 343 W CA -0.635 56.723 57.345 0.021 0.000 1.208 343 W CB 1.516 30.984 29.460 0.013 0.000 1.228 343 W HN 0.486 nan 8.180 nan 0.000 0.499 344 S N 4.427 120.414 115.700 0.477 0.000 2.482 344 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 344 S C -1.510 173.156 174.600 0.110 0.000 1.091 344 S CA -0.516 57.794 58.200 0.183 0.000 1.057 344 S CB 1.115 64.420 63.200 0.175 0.000 1.031 344 S HN 0.205 nan 8.310 nan 0.000 0.485 345 V N 5.842 125.742 119.914 -0.023 0.000 2.686 345 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 345 V C 0.902 177.021 176.094 0.042 0.000 1.065 345 V CA -0.749 61.561 62.300 0.016 0.000 0.894 345 V CB 1.947 33.750 31.823 -0.033 0.000 1.004 345 V HN 0.971 nan 8.190 nan 0.000 0.424 346 K N 1.873 122.315 120.400 0.070 0.000 1.995 346 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 346 K C 0.576 177.204 176.600 0.046 0.000 1.041 346 K CA 0.971 57.287 56.287 0.050 0.000 0.942 346 K CB 0.182 32.711 32.500 0.048 0.000 0.731 346 K HN 0.631 nan 8.250 nan 0.000 0.439 347 S N -0.363 115.377 115.700 0.066 0.000 2.503 347 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 347 S C -1.423 173.256 174.600 0.132 0.000 1.087 347 S CA -0.645 57.589 58.200 0.058 0.000 1.042 347 S CB 1.315 64.527 63.200 0.019 0.000 1.043 347 S HN 0.267 nan 8.310 nan 0.000 0.489 348 F N 3.777 123.667 119.950 -0.101 0.000 2.671 348 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 348 F C -2.841 172.833 175.800 -0.211 0.000 1.189 348 F CA -1.757 56.161 58.000 -0.136 0.000 0.988 348 F CB 1.760 40.647 39.000 -0.189 0.000 1.258 348 F HN 0.352 nan 8.300 nan 0.000 0.471 349 P HA 0.317 nan 4.420 nan 0.000 0.276 349 P C -0.467 176.714 177.300 -0.199 0.000 1.244 349 P CA -0.286 62.681 63.100 -0.222 0.000 0.801 349 P CB 1.017 32.597 31.700 -0.200 0.000 1.006 350 G N -0.165 108.552 108.800 -0.137 0.000 2.420 350 G HA2 0.445 4.405 3.960 -0.000 0.000 0.284 350 G HA3 0.445 4.405 3.960 -0.000 0.000 0.284 350 G C 0.703 175.631 174.900 0.048 0.000 1.177 350 G CA -0.149 44.968 45.100 0.029 0.000 0.841 350 G HN 0.806 nan 8.290 nan 0.000 0.527 351 G N 0.089 108.961 108.800 0.121 0.000 2.176 351 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 351 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 351 G C 0.356 175.246 174.900 -0.016 0.000 0.979 351 G CA 0.659 45.789 45.100 0.049 0.000 0.641 351 G HN 0.784 nan 8.290 nan 0.000 0.530 352 K N 0.637 120.968 120.400 -0.115 0.000 2.318 352 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 352 K C -0.320 176.106 176.600 -0.289 0.000 0.942 352 K CA -0.659 55.502 56.287 -0.210 0.000 0.808 352 K CB 1.681 33.983 32.500 -0.330 0.000 1.189 352 K HN 0.476 nan 8.250 nan 0.000 0.428 353 E N 2.585 122.720 120.200 -0.108 0.000 2.145 353 E HA 0.266 4.616 4.350 -0.000 0.000 0.270 353 E C -1.132 175.632 176.600 0.274 0.000 0.906 353 E CA -0.716 55.698 56.400 0.023 0.000 0.761 353 E CB 1.009 30.760 29.700 0.086 0.000 1.116 353 E HN 0.463 nan 8.360 nan 0.000 0.408 354 Y N 2.020 122.412 120.300 0.154 0.000 2.457 354 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 354 Y C -0.413 175.683 175.900 0.327 0.000 1.119 354 Y CA -1.629 56.591 58.100 0.200 0.000 1.143 354 Y CB 1.860 40.440 38.460 0.200 0.000 1.230 354 Y HN 0.413 nan 8.280 nan 0.000 0.469 355 L N 4.090 125.574 121.223 0.436 0.000 2.346 355 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 355 L C -0.958 175.981 176.870 0.116 0.000 1.006 355 L CA -0.893 54.112 54.840 0.274 0.000 0.817 355 L CB 1.652 43.789 42.059 0.130 0.000 1.272 355 L HN 0.595 nan 8.230 nan 0.000 0.421 356 M N 5.527 125.058 119.600 -0.114 0.000 2.327 356 M HA 0.517 4.997 4.480 -0.000 0.000 0.298 356 M C -1.645 174.441 176.300 -0.357 0.000 1.065 356 M CA -0.472 54.489 55.300 -0.565 0.000 0.916 356 M CB 1.831 33.431 32.600 -1.667 0.000 1.630 356 M HN 0.792 nan 8.290 nan 0.000 0.442 357 R N 2.982 123.280 120.500 -0.337 0.000 2.533 357 R HA 0.870 5.210 4.340 -0.000 0.000 0.288 357 R C -2.032 174.033 176.300 -0.393 0.000 1.039 357 R CA -0.292 55.642 56.100 -0.277 0.000 0.909 357 R CB 1.918 32.120 30.300 -0.165 0.000 1.195 357 R HN 0.833 nan 8.270 nan 0.000 0.438 358 A N 3.949 126.512 122.820 -0.429 0.000 2.455 358 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 358 A C -1.530 175.812 177.584 -0.403 0.000 1.040 358 A CA -0.774 51.020 52.037 -0.404 0.000 0.697 358 A CB 1.166 19.897 19.000 -0.448 0.000 1.265 358 A HN 0.817 nan 8.150 nan 0.000 0.407 359 H N 0.913 120.008 119.070 0.042 0.000 2.731 359 H HA 0.844 5.400 4.556 -0.000 0.000 0.368 359 H C -0.829 174.473 175.328 -0.042 0.000 1.168 359 H CA -0.372 55.588 56.048 -0.148 0.000 1.181 359 H CB 1.762 31.453 29.762 -0.119 0.000 1.743 359 H HN 0.797 nan 8.280 nan 0.000 0.547 360 F N -1.560 118.430 119.950 0.067 0.000 3.215 360 F HA 0.738 5.265 4.527 -0.000 0.000 0.326 360 F C -0.376 175.403 175.800 -0.034 0.000 1.189 360 F CA -0.954 57.011 58.000 -0.059 0.000 0.905 360 F CB 0.908 39.770 39.000 -0.230 0.000 1.485 360 F HN 0.745 nan 8.300 nan 0.000 0.508 361 G N -0.150 108.831 108.800 0.301 0.000 3.022 361 G HA2 0.769 4.729 3.960 -0.000 0.000 0.284 361 G HA3 0.769 4.729 3.960 -0.000 0.000 0.284 361 G C -1.991 173.023 174.900 0.190 0.000 1.375 361 G CA -1.051 44.148 45.100 0.165 0.000 0.902 361 G HN 0.732 nan 8.290 nan 0.000 0.538 374 P HA 0.264 nan 4.420 nan 0.000 0.276 374 P C -2.622 174.709 177.300 0.052 0.000 1.235 374 P CA -1.278 61.849 63.100 0.045 0.000 0.772 374 P CB 0.001 31.728 31.700 0.046 0.000 0.871 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.042 177.286 177.300 0.046 0.000 1.195 375 P CA -0.115 63.007 63.100 0.036 0.000 0.768 375 P CB 0.452 32.158 31.700 0.011 0.000 0.838 376 I N 2.102 122.706 120.570 0.057 0.000 2.441 376 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 376 I C 0.198 176.340 176.117 0.041 0.000 1.049 376 I CA 0.165 61.509 61.300 0.075 0.000 1.381 376 I CB 0.520 38.584 38.000 0.106 0.000 1.409 376 I HN 0.449 nan 8.210 nan 0.000 0.523 377 S N 7.125 122.839 115.700 0.023 0.000 2.715 377 S HA 0.898 5.369 4.470 -0.000 0.000 0.307 377 S C -0.629 173.892 174.600 -0.133 0.000 1.119 377 S CA -0.418 57.747 58.200 -0.057 0.000 0.937 377 S CB 2.007 65.134 63.200 -0.122 0.000 1.150 377 S HN 0.822 nan 8.310 nan 0.000 0.521 378 V N -2.099 117.692 119.914 -0.204 0.000 3.147 378 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 378 V C -1.632 174.164 176.094 -0.497 0.000 1.302 378 V CA -1.071 61.042 62.300 -0.312 0.000 1.015 378 V CB 1.391 33.091 31.823 -0.205 0.000 1.086 378 V HN 1.076 nan 8.190 nan 0.000 0.437 379 K N 2.755 122.870 120.400 -0.475 0.000 2.371 379 K HA 0.855 5.175 4.320 -0.000 0.000 0.251 379 K C -1.318 175.072 176.600 -0.349 0.000 0.934 379 K CA -0.488 55.488 56.287 -0.519 0.000 0.798 379 K CB 2.475 34.805 32.500 -0.284 0.000 1.204 379 K HN 0.707 nan 8.250 nan 0.000 0.427 380 F N -0.589 119.240 119.950 -0.201 0.000 3.231 380 F HA 0.713 5.240 4.527 -0.000 0.000 0.338 380 F C -0.910 174.799 175.800 -0.151 0.000 1.331 380 F CA -1.666 56.208 58.000 -0.210 0.000 1.035 380 F CB 0.624 39.445 39.000 -0.299 0.000 1.578 380 F HN 0.577 nan 8.300 nan 0.000 0.500 381 E N -0.350 119.909 120.200 0.099 0.000 2.745 381 E HA 0.518 4.868 4.350 -0.000 0.000 0.306 381 E C -2.270 174.191 176.600 -0.233 0.000 1.090 381 E CA -0.405 55.958 56.400 -0.062 0.000 0.893 381 E CB 1.995 31.695 29.700 0.001 0.000 1.205 381 E HN 0.682 nan 8.360 nan 0.000 0.438 382 I N 4.947 125.370 120.570 -0.245 0.000 2.542 382 I HA 0.299 4.469 4.170 -0.000 0.000 0.278 382 I C -2.493 173.571 176.117 -0.090 0.000 1.069 382 I CA -1.999 59.138 61.300 -0.272 0.000 1.100 382 I CB 1.772 39.499 38.000 -0.456 0.000 1.204 382 I HN 0.236 nan 8.210 nan 0.000 0.470 383 P HA 0.022 nan 4.420 nan 0.000 0.269 383 P C -0.691 176.667 177.300 0.097 0.000 1.215 383 P CA 0.315 63.347 63.100 -0.113 0.000 0.780 383 P CB 0.140 31.562 31.700 -0.464 0.000 0.898 384 Y N -0.723 119.722 120.300 0.242 0.000 2.983 384 Y HA -0.238 4.312 4.550 -0.000 0.000 0.185 384 Y C 0.024 176.074 175.900 0.251 0.000 1.476 384 Y CA -0.320 57.998 58.100 0.363 0.000 0.866 384 Y CB -1.736 36.875 38.460 0.252 0.000 1.331 384 Y HN 0.280 nan 8.280 nan 0.000 0.403 385 F N 0.217 120.234 119.950 0.112 0.000 2.703 385 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 385 F C -1.025 174.703 175.800 -0.121 0.000 1.126 385 F CA -0.808 57.153 58.000 -0.066 0.000 0.959 385 F CB 2.025 40.997 39.000 -0.047 0.000 1.297 385 F HN -0.116 nan 8.300 nan 0.000 0.441 386 T N 2.864 116.697 114.554 -1.202 0.000 3.160 386 T HA 0.162 4.511 4.350 -0.000 0.000 0.346 386 T C 0.580 174.790 174.700 -0.816 0.000 1.027 386 T CA -0.268 61.388 62.100 -0.741 0.000 1.287 386 T CB 1.123 69.672 68.868 -0.532 0.000 0.997 386 T HN 0.709 nan 8.240 nan 0.000 0.518 387 T N 1.956 116.207 114.554 -0.505 0.000 2.680 387 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 387 T C 2.425 177.022 174.700 -0.172 0.000 1.033 387 T CA 2.380 64.375 62.100 -0.175 0.000 1.152 387 T CB -0.218 68.699 68.868 0.081 0.000 0.859 387 T HN 0.740 nan 8.240 nan 0.000 0.452 388 S N 0.377 115.993 115.700 -0.141 0.000 2.353 388 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 388 S C 2.030 176.559 174.600 -0.118 0.000 1.035 388 S CA 1.946 60.101 58.200 -0.075 0.000 1.025 388 S CB -0.613 62.591 63.200 0.007 0.000 0.902 388 S HN 0.917 nan 8.310 nan 0.000 0.440 389 G N 0.368 109.047 108.800 -0.201 0.000 2.296 389 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G C 0.149 174.942 174.900 -0.179 0.000 1.000 389 G CA -0.121 44.858 45.100 -0.201 0.000 0.672 389 G HN 0.598 nan 8.290 nan 0.000 0.483 390 I N 0.639 121.120 120.570 -0.148 0.000 3.246 390 I HA 0.434 4.604 4.170 -0.000 0.000 0.280 390 I C 0.756 176.765 176.117 -0.180 0.000 1.239 390 I CA 0.432 61.660 61.300 -0.120 0.000 1.336 390 I CB 0.518 38.474 38.000 -0.073 0.000 1.383 390 I HN 0.148 nan 8.210 nan 0.000 0.617 391 Q N 1.428 121.164 119.800 -0.107 0.000 2.353 391 Q HA 0.396 4.736 4.340 -0.000 0.000 0.275 391 Q C -1.589 174.440 176.000 0.049 0.000 1.029 391 Q CA -0.694 55.065 55.803 -0.074 0.000 0.848 391 Q CB 2.963 31.656 28.738 -0.075 0.000 1.390 391 Q HN 0.379 nan 8.270 nan 0.000 0.401 392 V N 2.804 122.834 119.914 0.194 0.000 2.583 392 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 392 V C 1.105 177.208 176.094 0.015 0.000 1.051 392 V CA 0.205 62.545 62.300 0.066 0.000 1.010 392 V CB 1.338 33.198 31.823 0.063 0.000 0.988 392 V HN 0.763 nan 8.190 nan 0.000 0.478 393 R N 2.635 123.070 120.500 -0.108 0.000 2.075 393 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 393 R C -0.372 175.927 176.300 -0.003 0.000 1.118 393 R CA 0.855 56.883 56.100 -0.120 0.000 0.986 393 R CB 0.402 30.518 30.300 -0.306 0.000 0.884 393 R HN 0.835 nan 8.270 nan 0.000 0.439 394 Y N -2.813 117.514 120.300 0.045 0.000 2.620 394 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 394 Y C -1.936 173.996 175.900 0.053 0.000 1.173 394 Y CA -2.018 56.106 58.100 0.040 0.000 1.076 394 Y CB 0.629 39.111 38.460 0.037 0.000 1.336 394 Y HN -0.193 nan 8.280 nan 0.000 0.459 395 L N 3.764 125.181 121.223 0.323 0.000 2.372 395 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 395 L C -1.075 175.914 176.870 0.198 0.000 0.989 395 L CA -0.803 54.191 54.840 0.255 0.000 0.841 395 L CB 1.199 43.356 42.059 0.165 0.000 1.225 395 L HN 0.650 nan 8.230 nan 0.000 0.414 396 K N 4.877 125.398 120.400 0.201 0.000 2.095 396 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 396 K C -0.946 175.706 176.600 0.087 0.000 0.977 396 K CA -0.436 55.912 56.287 0.102 0.000 0.900 396 K CB 1.751 34.287 32.500 0.061 0.000 1.060 396 K HN 0.581 nan 8.250 nan 0.000 0.449 397 I N 2.629 123.231 120.570 0.053 0.000 2.534 397 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 397 I C -0.524 175.611 176.117 0.030 0.000 1.094 397 I CA -0.469 60.857 61.300 0.043 0.000 1.055 397 I CB 1.427 39.462 38.000 0.058 0.000 1.225 397 I HN 0.258 nan 8.210 nan 0.000 0.435 398 I N 4.957 125.539 120.570 0.020 0.000 2.439 398 I HA 0.487 4.657 4.170 -0.000 0.000 0.285 398 I C -0.530 175.596 176.117 0.015 0.000 1.021 398 I CA -0.347 60.963 61.300 0.017 0.000 1.091 398 I CB 2.099 40.105 38.000 0.010 0.000 1.242 398 I HN 0.629 nan 8.210 nan 0.000 0.439 399 E N 5.281 125.498 120.200 0.027 0.000 2.369 399 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 399 E C 0.061 176.678 176.600 0.028 0.000 0.909 399 E CA -0.646 55.770 56.400 0.026 0.000 0.775 399 E CB 1.951 31.676 29.700 0.041 0.000 1.270 399 E HN 0.383 nan 8.360 nan 0.000 0.445 400 K N 0.335 120.746 120.400 0.019 0.000 2.032 400 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 400 K C 0.431 177.048 176.600 0.027 0.000 1.048 400 K CA 1.495 57.792 56.287 0.016 0.000 0.927 400 K CB -0.403 32.101 32.500 0.006 0.000 0.712 400 K HN 0.586 nan 8.250 nan 0.000 0.441 401 S N 1.393 117.113 115.700 0.032 0.000 2.519 401 S HA 0.107 4.577 4.470 -0.000 0.000 0.320 401 S C 0.615 175.277 174.600 0.104 0.000 1.179 401 S CA -0.488 57.741 58.200 0.049 0.000 1.173 401 S CB 0.452 63.662 63.200 0.017 0.000 1.224 401 S HN 0.307 nan 8.310 nan 0.000 0.542 402 G N 3.257 112.111 108.800 0.091 0.000 2.686 402 G HA2 0.174 4.134 3.960 -0.000 0.000 0.280 402 G HA3 0.174 4.134 3.960 -0.000 0.000 0.280 402 G C -0.459 174.537 174.900 0.161 0.000 0.666 402 G CA 0.003 45.158 45.100 0.092 0.000 2.114 402 G HN 0.766 nan 8.290 nan 0.000 0.553 403 Y N -0.327 119.976 120.300 0.006 0.000 2.805 403 Y HA 0.533 5.083 4.550 -0.000 0.000 0.321 403 Y C 0.492 176.402 175.900 0.016 0.000 1.203 403 Y CA -1.145 56.961 58.100 0.010 0.000 1.165 403 Y CB 1.457 39.923 38.460 0.012 0.000 1.371 403 Y HN 0.504 nan 8.280 nan 0.000 0.564 404 Q N 1.660 121.223 119.800 -0.395 0.000 2.852 404 Q HA 0.938 5.278 4.340 -0.000 0.000 0.262 404 Q C -1.757 174.283 176.000 0.067 0.000 1.051 404 Q CA -1.047 54.630 55.803 -0.211 0.000 0.894 404 Q CB 2.457 30.976 28.738 -0.366 0.000 1.381 404 Q HN 0.780 nan 8.270 nan 0.000 0.501 405 A N -0.115 122.742 122.820 0.061 0.000 2.566 405 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 405 A C -1.651 176.010 177.584 0.128 0.000 1.071 405 A CA -0.904 51.222 52.037 0.149 0.000 0.658 405 A CB 1.186 20.278 19.000 0.154 0.000 1.285 405 A HN 0.640 nan 8.150 nan 0.000 0.427 406 I N 2.030 122.715 120.570 0.191 0.000 2.411 406 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 406 I C -2.544 173.750 176.117 0.295 0.000 1.012 406 I CA -1.746 59.686 61.300 0.220 0.000 1.119 406 I CB 2.327 40.505 38.000 0.297 0.000 1.261 406 I HN 0.374 nan 8.210 nan 0.000 0.448 407 P HA 0.330 nan 4.420 nan 0.000 0.304 407 P C -1.791 175.666 177.300 0.262 0.000 1.360 407 P CA -0.435 62.800 63.100 0.226 0.000 0.869 407 P CB 1.061 32.835 31.700 0.123 0.000 0.988 408 W N 2.513 123.640 121.300 -0.289 0.000 2.666 408 W HA 0.538 5.198 4.660 -0.000 0.000 0.334 408 W C -0.492 175.832 176.519 -0.325 0.000 1.051 408 W CA -0.786 56.331 57.345 -0.380 0.000 1.224 408 W CB 1.197 30.251 29.460 -0.676 0.000 1.405 408 W HN 0.043 nan 8.180 nan 0.000 0.513 409 V N 2.358 122.238 119.914 -0.056 0.000 3.158 409 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 409 V C -0.418 175.565 176.094 -0.185 0.000 1.148 409 V CA -1.520 60.668 62.300 -0.186 0.000 1.042 409 V CB 2.365 33.962 31.823 -0.376 0.000 1.101 409 V HN 0.531 nan 8.190 nan 0.000 0.448 410 R N 0.474 120.823 120.500 -0.252 0.000 2.633 410 R HA 0.479 4.819 4.340 -0.000 0.000 0.255 410 R C -2.548 173.712 176.300 -0.067 0.000 1.106 410 R CA -0.765 55.304 56.100 -0.051 0.000 0.959 410 R CB 0.764 31.152 30.300 0.147 0.000 1.259 410 R HN 0.591 nan 8.270 nan 0.000 0.453 411 Y N 3.364 123.799 120.300 0.224 0.000 2.364 411 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 411 Y C 0.067 176.072 175.900 0.176 0.000 0.975 411 Y CA -1.066 57.134 58.100 0.166 0.000 1.089 411 Y CB 2.347 40.906 38.460 0.165 0.000 1.192 411 Y HN 0.350 nan 8.280 nan 0.000 0.454 412 I N 2.148 122.881 120.570 0.272 0.000 2.692 412 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 412 I C -1.077 175.110 176.117 0.116 0.000 1.200 412 I CA -0.731 60.668 61.300 0.165 0.000 1.036 412 I CB 2.677 40.746 38.000 0.114 0.000 1.258 412 I HN 0.511 nan 8.210 nan 0.000 0.421 413 T N 4.963 119.550 114.554 0.056 0.000 3.064 413 T HA 0.390 4.740 4.350 -0.000 0.000 0.367 413 T C -0.236 174.356 174.700 -0.179 0.000 1.202 413 T CA -0.587 61.514 62.100 0.002 0.000 1.133 413 T CB 0.784 69.718 68.868 0.111 0.000 1.074 413 T HN 0.544 nan 8.240 nan 0.000 0.519 414 Q N 2.329 122.145 119.800 0.027 0.000 2.838 414 Q HA 0.689 5.029 4.340 -0.000 0.000 0.189 414 Q C 0.093 176.417 176.000 0.540 0.000 1.029 414 Q CA -1.203 54.751 55.803 0.251 0.000 0.919 414 Q CB 1.164 30.010 28.738 0.181 0.000 2.121 414 Q HN 0.564 nan 8.270 nan 0.000 0.455 415 N N -2.400 116.541 118.700 0.402 0.000 5.259 415 N HA -0.087 4.653 4.740 -0.000 0.000 0.246 415 N C -1.123 174.315 175.510 -0.120 0.000 1.120 415 N CA 0.631 53.780 53.050 0.166 0.000 0.742 415 N CB -0.497 38.142 38.487 0.253 0.000 1.678 415 N HN 0.705 nan 8.380 nan 0.000 0.422 416 G N -0.480 108.256 108.800 -0.106 0.000 2.453 416 G HA2 0.099 4.059 3.960 -0.000 0.000 0.184 416 G HA3 0.099 4.059 3.960 -0.000 0.000 0.184 416 G C 0.217 175.065 174.900 -0.087 0.000 1.342 416 G CA 0.267 45.265 45.100 -0.170 0.000 0.771 416 G HN 0.582 nan 8.290 nan 0.000 0.956 417 D N 0.527 120.912 120.400 -0.024 0.000 2.417 417 D HA -0.062 4.578 4.640 -0.000 0.000 0.240 417 D C -0.175 176.121 176.300 -0.006 0.000 1.062 417 D CA 0.204 54.195 54.000 -0.015 0.000 0.959 417 D CB -0.080 40.715 40.800 -0.008 0.000 0.877 417 D HN 0.314 nan 8.370 nan 0.000 0.528 418 Y N 2.219 122.420 120.300 -0.165 0.000 2.683 418 Y HA 0.014 4.564 4.550 -0.000 0.000 0.355 418 Y C 0.371 176.183 175.900 -0.147 0.000 1.199 418 Y CA 0.323 58.320 58.100 -0.172 0.000 1.654 418 Y CB -0.373 37.901 38.460 -0.310 0.000 1.361 418 Y HN -0.116 nan 8.280 nan 0.000 0.493 419 Q N 4.765 124.460 119.800 -0.175 0.000 2.342 419 Q HA 0.672 5.012 4.340 -0.000 0.000 0.267 419 Q C -1.314 174.598 176.000 -0.147 0.000 1.038 419 Q CA -0.894 54.839 55.803 -0.117 0.000 0.832 419 Q CB 2.516 31.208 28.738 -0.077 0.000 1.323 419 Q HN 0.535 nan 8.270 nan 0.000 0.448 420 L N 1.718 122.899 121.223 -0.070 0.000 2.408 420 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 420 L C -0.297 176.579 176.870 0.010 0.000 0.986 420 L CA -0.864 53.952 54.840 -0.039 0.000 0.820 420 L CB 2.101 44.168 42.059 0.014 0.000 1.303 420 L HN 0.465 nan 8.230 nan 0.000 0.411 421 R N 0.580 121.088 120.500 0.013 0.000 2.608 421 R HA 0.788 5.128 4.340 -0.000 0.000 0.255 421 R C -0.941 175.388 176.300 0.048 0.000 1.086 421 R CA -0.660 55.456 56.100 0.027 0.000 1.125 421 R CB 1.653 31.959 30.300 0.011 0.000 1.193 421 R HN 0.535 nan 8.270 nan 0.000 0.553 422 T N 1.539 116.119 114.554 0.044 0.000 3.705 422 T HA 0.185 4.535 4.350 -0.000 0.000 0.342 422 T C -1.119 173.602 174.700 0.035 0.000 1.043 422 T CA -0.793 61.333 62.100 0.044 0.000 1.071 422 T CB 1.766 70.669 68.868 0.058 0.000 1.124 422 T HN 0.393 nan 8.240 nan 0.000 0.467 423 Q N 0.000 119.815 119.800 0.025 0.000 2.315 423 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 423 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 423 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481