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_N 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 1.165 123.839 122.820 -0.243 0.000 2.409 3 A HA 0.733 5.053 4.320 -0.000 0.000 0.267 3 A C 0.532 177.983 177.584 -0.222 0.000 1.127 3 A CA 0.203 52.133 52.037 -0.178 0.000 0.795 3 A CB 0.197 19.130 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 0.548 5.018 4.470 -0.000 0.000 0.232 4 S C 0.281 174.867 174.600 -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 1.465 nan 8.310 nan 0.000 0.516 5 A N 0.764 123.576 122.820 -0.014 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 -0.551 51.527 52.037 0.068 0.000 0.683 5 A CB 1.077 20.165 19.000 0.146 0.000 1.278 5 A HN 0.111 nan 8.150 nan 0.000 0.412 6 V N 1.798 121.737 119.914 0.041 0.000 2.668 6 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 6 V C -1.268 174.844 176.094 0.031 0.000 1.071 6 V CA -0.506 61.834 62.300 0.066 0.000 0.894 6 V CB 1.248 33.057 31.823 -0.024 0.000 1.008 6 V HN 0.858 nan 8.190 nan 0.000 0.425 7 Y N 2.740 122.973 120.300 -0.112 0.000 2.753 7 Y HA 0.872 5.422 4.550 -0.000 0.000 0.324 7 Y C -0.101 175.723 175.900 -0.128 0.000 1.147 7 Y CA -1.643 56.389 58.100 -0.113 0.000 1.173 7 Y CB 1.920 40.303 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 -0.847 175.240 176.094 -0.011 0.000 1.055 8 V CA -0.792 61.491 62.300 -0.028 0.000 0.902 8 V CB 1.102 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 3.226 124.456 121.223 0.012 0.000 2.298 9 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 9 L C -0.552 176.312 176.870 -0.009 0.000 1.010 9 L CA -0.810 54.048 54.840 0.030 0.000 0.812 9 L CB 1.979 44.085 42.059 0.078 0.000 1.331 9 L HN 0.706 nan 8.230 nan 0.000 0.450 10 D N 0.413 120.804 120.400 -0.014 0.000 2.256 10 D HA 0.303 4.943 4.640 -0.000 0.000 0.246 10 D C 0.778 177.023 176.300 -0.092 0.000 1.042 10 D CA -0.639 53.312 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 2.212 123.292 121.223 -0.238 0.000 2.403 11 L HA -0.388 3.952 4.340 -0.000 0.000 0.237 11 L C 2.472 179.343 176.870 0.003 0.000 1.138 11 L CA 2.990 57.695 54.840 -0.225 0.000 0.841 11 L CB -1.776 40.187 42.059 -0.160 0.000 0.979 11 L HN 0.690 nan 8.230 nan 0.000 0.435 12 K N -0.430 119.971 120.400 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 1.838 58.146 56.287 0.035 0.000 0.929 12 K CB -0.497 32.012 32.500 0.015 0.000 0.720 12 K HN 0.684 nan 8.250 nan 0.000 0.463 13 G N 0.280 109.171 108.800 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 -0.160 174.828 174.900 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 0.553 121.012 120.400 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 55.842 56.287 0.079 0.000 0.916 14 K CB 1.593 34.128 32.500 0.059 0.000 1.041 14 K HN 0.466 nan 8.250 nan 0.000 0.455 15 V N 7.178 127.148 119.914 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 0.094 0.000 1.003 15 V CA 0.128 62.500 62.300 0.120 0.000 1.120 15 V CB 0.229 32.143 31.823 0.152 0.000 0.937 15 V HN 0.802 nan 8.190 nan 0.000 0.476 16 L N 7.306 128.572 121.223 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 0.056 0.000 1.075 16 L CA 1.463 56.329 54.840 0.044 0.000 0.768 16 L CB 0.376 42.422 42.059 -0.023 0.000 0.933 16 L HN 0.703 nan 8.230 nan 0.000 0.451 17 I N -0.454 120.114 120.570 -0.003 0.000 2.746 17 I HA 0.288 4.458 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 -0.031 0.000 1.019 17 I CB 1.275 39.168 38.000 -0.178 0.000 1.426 17 I HN 0.406 nan 8.210 nan 0.000 0.460 18 C N 4.893 124.080 119.300 -0.187 0.000 3.253 18 C HA 0.920 5.380 4.460 -0.000 0.000 0.362 18 C C -1.411 173.412 174.990 -0.280 0.000 1.487 18 C CA -0.757 58.093 59.018 -0.281 0.000 1.179 18 C CB 1.959 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 1.495 121.851 120.500 -0.239 0.000 2.651 19 R HA 0.604 4.944 4.340 -0.000 0.000 0.278 19 R C -1.645 174.590 176.300 -0.107 0.000 1.010 19 R CA -0.488 55.518 56.100 -0.158 0.000 0.896 19 R CB 1.093 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 3.952 122.570 118.700 -0.138 0.000 2.527 20 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 20 N C -0.674 174.819 175.510 -0.029 0.000 0.999 20 N CA -0.064 52.957 53.050 -0.049 0.000 0.935 20 N CB 0.406 38.856 38.487 -0.061 0.000 1.132 20 N HN 0.572 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 1.510 177.389 175.900 -0.035 0.000 1.174 21 Y CA 0.025 58.125 58.100 -0.001 0.000 1.295 21 Y CB 0.240 38.692 38.460 -0.013 0.000 1.062 21 Y HN 0.476 nan 8.280 nan 0.000 0.522 22 R N -1.371 119.169 120.500 0.067 0.000 3.768 22 R HA 0.639 4.979 4.340 -0.000 0.000 0.220 22 R C -0.847 175.473 176.300 0.034 0.000 1.021 22 R CA -0.253 55.832 56.100 -0.025 0.000 0.793 22 R CB 0.324 30.485 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 -1.785 173.128 174.900 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 0.083 4.723 4.640 -0.000 0.000 0.234 24 D C 1.033 177.346 176.300 0.021 0.000 1.223 24 D CA -0.660 53.349 54.000 0.014 0.000 0.889 24 D CB 2.457 43.253 40.800 -0.006 0.000 1.609 24 D HN 0.028 nan 8.370 nan 0.000 0.523 25 V N 1.497 121.425 119.914 0.025 0.000 3.415 25 V HA -0.239 3.881 4.120 -0.000 0.000 0.273 25 V C 1.938 178.043 176.094 0.019 0.000 1.260 25 V CA 1.086 63.401 62.300 0.025 0.000 1.235 25 V CB -1.316 30.525 31.823 0.029 0.000 1.001 25 V HN 0.687 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 2.884 56.931 54.000 0.079 0.000 1.222 26 D CB -0.179 40.667 40.800 0.075 0.000 0.703 26 D HN 0.437 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 -0.277 4.203 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 1.934 57.259 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 0.654 120.549 120.200 -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 -0.086 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 -0.903 119.281 120.200 -0.028 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 1.942 58.371 56.400 0.047 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 -1.067 118.010 119.070 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 0.383 56.415 56.048 -0.028 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 1.772 121.638 119.950 -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 2.068 59.877 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 0.597 120.098 119.600 -0.165 0.000 2.609 34 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 34 M C -0.750 175.367 176.300 -0.305 0.000 1.061 34 M CA 2.900 58.028 55.300 -0.286 0.000 1.068 34 M CB -2.022 30.582 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 1.791 178.977 177.300 -0.190 0.000 1.165 35 P CA 2.075 65.098 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 -1.977 118.455 120.570 -0.229 0.000 2.091 36 I HA -0.275 3.895 4.170 -0.000 0.000 0.239 36 I C 2.348 178.271 176.117 -0.324 0.000 1.061 36 I CA 1.188 62.339 61.300 -0.249 0.000 1.317 36 I CB -0.889 36.940 38.000 -0.284 0.000 1.031 36 I HN -0.045 nan 8.210 nan 0.000 0.401 37 L N 0.825 121.723 121.223 -0.543 0.000 1.978 37 L HA -0.348 3.992 4.340 -0.000 0.000 0.235 37 L C 2.597 179.259 176.870 -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 40.827 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 2.163 178.386 176.300 -0.127 0.000 1.067 38 M CA 2.577 57.768 55.300 -0.182 0.000 1.073 38 M CB -0.824 31.692 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 1.885 178.448 176.600 -0.062 0.000 1.012 39 E CA 1.146 57.502 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 -0.129 4.191 4.320 -0.000 0.000 0.196 40 K C 1.621 178.197 176.600 -0.040 0.000 1.038 40 K CA 0.610 56.862 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 -0.076 4.274 4.350 -0.000 0.000 0.194 41 E C 0.962 177.550 176.600 -0.019 0.000 0.996 41 E CA 0.235 56.611 56.400 -0.040 0.000 0.869 41 E CB 0.418 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 1.256 177.876 176.600 0.033 0.000 0.984 42 E CA 0.931 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 0.394 nan 8.360 nan 0.000 0.458 43 E N -0.369 119.841 120.200 0.017 0.000 2.502 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 43 E C 1.175 177.788 176.600 0.023 0.000 1.062 43 E CA 0.338 56.751 56.400 0.021 0.000 0.867 43 E CB 0.052 29.758 29.700 0.011 0.000 0.888 43 E HN 0.343 nan 8.360 nan 0.000 0.510 44 G N 1.700 110.511 108.800 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 0.686 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 1.213 120.829 119.600 0.025 0.000 3.763 45 M HA 0.300 4.780 4.480 -0.000 0.000 0.183 45 M C 0.783 177.106 176.300 0.039 0.000 1.544 45 M CA -0.212 55.106 55.300 0.029 0.000 1.722 45 M CB -0.946 31.667 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 0.034 176.987 176.870 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 42.491 42.059 0.091 0.000 1.223 46 L HN 0.356 nan 8.230 nan 0.000 0.446 47 S N 5.349 121.147 115.700 0.163 0.000 2.482 47 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 47 S C -1.989 172.772 174.600 0.269 0.000 1.091 47 S CA -1.375 56.921 58.200 0.160 0.000 1.057 47 S CB 1.889 65.148 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 -0.691 176.660 177.300 0.085 0.000 1.251 48 P CA 0.467 63.460 63.100 -0.179 0.000 0.763 48 P CB -0.113 31.456 31.700 -0.219 0.000 1.067 49 I N 0.112 120.813 120.570 0.219 0.000 2.583 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 49 I C -0.311 175.961 176.117 0.259 0.000 1.089 49 I CA -1.255 60.193 61.300 0.248 0.000 1.103 49 I CB 0.976 39.053 38.000 0.128 0.000 1.209 49 I HN -0.216 nan 8.210 nan 0.000 0.484 50 L N 4.089 125.517 121.223 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 -0.163 54.790 54.840 0.189 0.000 0.802 50 L CB 1.260 43.320 42.059 0.002 0.000 1.180 50 L HN 0.646 nan 8.230 nan 0.000 0.454 51 A N 0.761 123.648 122.820 0.110 0.000 2.342 51 A HA 0.671 4.991 4.320 -0.000 0.000 0.323 51 A C -1.169 176.507 177.584 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 19.759 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 0.787 176.215 175.328 0.167 0.000 1.034 52 H CA 0.318 56.450 56.048 0.140 0.000 1.530 52 H CB 0.862 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 0.062 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 -0.147 174.849 174.900 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 0.291 120.350 119.914 0.242 0.000 2.482 55 V HA 0.699 4.819 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 1.582 33.572 31.823 0.277 0.000 1.001 55 V HN 0.371 nan 8.190 nan 0.000 0.424 56 R N 3.580 124.200 120.500 0.200 0.000 2.536 56 R HA 0.767 5.106 4.340 -0.000 0.000 0.279 56 R C -1.259 175.186 176.300 0.242 0.000 1.001 56 R CA -0.469 55.820 56.100 0.314 0.000 1.027 56 R CB 0.779 31.186 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 57.233 58.000 0.214 0.000 0.945 57 F CB 1.370 40.570 39.000 0.332 0.000 1.181 57 F HN 0.184 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 -0.833 175.482 176.300 0.025 0.000 1.125 58 M CA -0.293 55.109 55.300 0.171 0.000 1.031 58 M CB 0.968 33.640 32.600 0.120 0.000 1.623 58 M HN 0.637 nan 8.290 nan 0.000 0.451 59 W N 4.644 125.877 121.300 -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 -1.321 55.941 57.345 -0.139 0.000 1.150 59 W CB 0.800 30.297 29.460 0.062 0.000 1.470 59 W HN 0.753 nan 8.180 nan 0.000 0.578 60 I N 0.028 120.781 120.570 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 -0.942 60.503 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 4.700 125.473 120.400 0.622 0.000 2.183 61 K HA 0.471 4.791 4.320 -0.000 0.000 0.274 61 K C -1.530 175.239 176.600 0.283 0.000 1.009 61 K CA -0.383 56.205 56.287 0.503 0.000 0.888 61 K CB 1.055 33.899 32.500 0.575 0.000 1.078 61 K HN 0.855 nan 8.250 nan 0.000 0.459 62 H N 2.544 121.664 119.070 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 55.513 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 4.301 122.880 118.700 -0.201 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 1.214 54.213 53.050 -0.085 0.000 0.817 63 N CB -0.262 38.196 38.487 -0.048 0.000 1.063 63 N HN 0.805 nan 8.380 nan 0.000 0.513 64 N N 0.330 118.976 118.700 -0.090 0.000 2.900 64 N HA -0.230 4.510 4.740 -0.000 0.000 0.240 64 N C -1.308 174.107 175.510 -0.159 0.000 0.953 64 N CA 1.140 54.117 53.050 -0.122 0.000 0.950 64 N CB -1.034 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 0.805 121.943 121.223 -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 1.381 43.406 42.059 -0.058 0.000 1.248 65 L HN -0.052 nan 8.230 nan 0.000 0.404 66 Y N 3.283 123.589 120.300 0.010 0.000 2.316 66 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 66 Y C -0.082 175.801 175.900 -0.027 0.000 1.083 66 Y CA -0.695 57.420 58.100 0.025 0.000 1.206 66 Y CB 1.695 40.156 38.460 0.001 0.000 1.195 66 Y HN 0.360 nan 8.280 nan 0.000 0.497 67 L N 4.787 126.123 121.223 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 1.485 43.531 42.059 -0.022 0.000 1.247 67 L HN 0.397 nan 8.230 nan 0.000 0.421 68 V N 3.221 123.102 119.914 -0.056 0.000 3.049 68 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 68 V C -0.435 175.620 176.094 -0.065 0.000 1.148 68 V CA -0.518 61.730 62.300 -0.087 0.000 0.990 68 V CB 1.627 33.276 31.823 -0.289 0.000 1.039 68 V HN 0.946 nan 8.190 nan 0.000 0.430 69 A N 1.508 124.277 122.820 -0.083 0.000 2.386 69 A HA 1.005 5.325 4.320 -0.000 0.000 0.308 69 A C -0.414 177.076 177.584 -0.156 0.000 1.128 69 A CA -0.613 51.374 52.037 -0.083 0.000 0.789 69 A CB 2.017 20.963 19.000 -0.091 0.000 1.325 69 A HN 0.799 nan 8.150 nan 0.000 0.437 70 T N 0.676 115.141 114.554 -0.148 0.000 2.916 70 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 70 T C -0.750 173.854 174.700 -0.159 0.000 1.119 70 T CA -0.171 61.773 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 1.573 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 0.014 174.583 174.600 -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 65.285 63.200 -0.070 0.000 1.111 71 S HN 0.734 nan 8.310 nan 0.000 0.457 72 K N 1.683 122.062 120.400 -0.035 0.000 2.244 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 72 K C 0.600 177.206 176.600 0.011 0.000 1.052 72 K CA 0.138 56.426 56.287 0.002 0.000 0.980 72 K CB -0.003 32.501 32.500 0.007 0.000 0.838 72 K HN 0.619 nan 8.250 nan 0.000 0.481 73 K N 1.151 121.547 120.400 -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 55.773 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 -0.025 nan 8.250 nan 0.000 0.509 74 N N 1.012 119.718 118.700 0.011 0.000 2.448 74 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 74 N C -1.010 174.501 175.510 0.001 0.000 1.136 74 N CA -0.024 53.033 53.050 0.012 0.000 0.953 74 N CB 0.313 38.810 38.487 0.017 0.000 1.251 74 N HN 0.553 nan 8.380 nan 0.000 0.502 75 A N 2.724 125.541 122.820 -0.004 0.000 2.346 75 A HA 0.181 4.501 4.320 -0.000 0.000 0.252 75 A C 0.594 178.174 177.584 -0.007 0.000 1.089 75 A CA -0.415 51.613 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 2.070 121.363 119.300 -0.011 0.000 2.534 76 C HA 0.326 4.786 4.460 -0.000 0.000 0.435 76 C C 1.967 176.965 174.990 0.012 0.000 1.329 76 C CA -0.427 58.591 59.018 -0.001 0.000 1.675 76 C CB -2.590 25.151 27.740 0.001 0.000 2.384 76 C HN 0.613 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 60.712 58.200 0.001 0.000 1.176 78 S CB -1.144 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 1.292 122.564 121.223 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 40.805 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 -1.133 37.853 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 2.085 176.825 174.600 0.233 0.000 1.043 82 S CA 1.638 59.955 58.200 0.195 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 2.705 122.680 119.950 0.042 0.000 2.024 83 F HA -0.191 4.336 4.527 -0.000 0.000 0.296 83 F C 1.983 177.778 175.800 -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 -0.379 3.961 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 -0.538 0.000 0.802 84 L CB -1.474 40.335 42.059 -0.417 0.000 0.905 84 L HN 0.323 nan 8.230 nan 0.000 0.441 85 Y N 0.706 120.911 120.300 -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 59.919 58.100 -0.070 0.000 1.143 85 Y CB -0.059 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 1.464 121.339 119.914 -0.064 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 2.023 64.227 62.300 -0.161 0.000 1.050 87 V CB -0.827 30.875 31.823 -0.203 0.000 0.654 87 V HN 0.007 nan 8.190 nan 0.000 0.448 88 V N -0.608 119.209 119.914 -0.161 0.000 2.214 88 V HA -0.411 3.709 4.120 -0.000 0.000 0.247 88 V C 2.433 178.414 176.094 -0.189 0.000 1.051 88 V CA 2.627 64.804 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 -0.218 119.476 119.800 -0.176 0.000 2.094 89 Q HA -0.304 4.036 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 3.233 58.973 55.803 -0.105 0.000 0.911 89 Q CB -1.157 27.573 28.738 -0.012 0.000 1.038 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 V N -0.173 119.575 119.914 -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 -0.487 0.000 1.051 90 V CA 2.311 64.351 62.300 -0.434 0.000 1.003 90 V CB -0.934 30.563 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 2.081 59.742 58.000 -0.565 0.000 1.192 91 F CB -1.664 37.181 39.000 -0.259 0.000 0.957 91 F HN 0.272 nan 8.300 nan 0.000 0.491 92 S N -0.607 114.919 115.700 -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 1.820 59.884 58.200 -0.226 0.000 1.035 92 S CB -0.972 62.160 63.200 -0.114 0.000 0.840 92 S HN 0.635 nan 8.310 nan 0.000 0.475 93 E N 0.017 120.042 120.200 -0.293 0.000 2.076 93 E HA -0.056 4.294 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 0.705 56.961 56.400 -0.240 0.000 0.807 93 E CB -0.214 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 -0.645 119.420 120.300 -0.392 0.000 2.274 94 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 94 Y C 0.214 176.060 175.900 -0.091 0.000 1.145 94 Y CA 0.278 58.213 58.100 -0.274 0.000 1.203 94 Y CB 0.301 38.607 38.460 -0.256 0.000 0.984 94 Y HN 0.022 nan 8.280 nan 0.000 0.533 95 F N -3.481 116.610 119.950 0.235 0.000 2.619 95 F HA 0.470 4.997 4.527 -0.000 0.000 0.308 95 F C 0.245 176.107 175.800 0.105 0.000 1.097 95 F CA -2.122 55.963 58.000 0.141 0.000 0.953 95 F CB 0.968 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 1.076 121.640 120.400 0.274 0.000 2.005 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.229 96 K C -0.371 176.332 176.600 0.171 0.000 1.050 96 K CA 2.465 58.852 56.287 0.167 0.000 0.994 96 K CB -0.149 32.430 32.500 0.133 0.000 0.736 96 K HN 0.893 nan 8.250 nan 0.000 0.448 97 E N -0.328 120.016 120.200 0.239 0.000 2.343 97 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 97 E C -0.948 175.812 176.600 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 -0.034 nan 8.360 nan 0.000 0.440 98 L N 1.559 122.913 121.223 0.219 0.000 2.439 98 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 98 L C 0.185 177.117 176.870 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 -0.322 119.882 120.200 0.006 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 56.005 56.400 -0.023 0.000 0.916 99 E CB 1.165 30.863 29.700 -0.004 0.000 1.181 99 E HN 0.669 nan 8.360 nan 0.000 0.433 100 E N 1.890 122.040 120.200 -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 2.463 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 -0.217 119.940 120.200 -0.072 0.000 2.119 101 E HA -0.336 4.014 4.350 -0.000 0.000 0.221 101 E C 2.065 178.587 176.600 -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 0.455 116.049 115.700 -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 1.887 59.874 58.200 -0.355 0.000 1.117 102 S CB -0.614 62.382 63.200 -0.341 0.000 1.020 102 S HN 0.345 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 -0.602 0.000 1.070 103 I CA 1.599 62.544 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 1.341 121.657 120.500 -0.307 0.000 2.244 104 R HA -0.214 4.126 4.340 -0.000 0.000 0.252 104 R C 1.565 178.090 176.300 0.374 0.000 1.177 104 R CA 1.778 57.984 56.100 0.176 0.000 1.004 104 R CB -0.429 29.952 30.300 0.136 0.000 0.873 104 R HN 0.492 nan 8.270 nan 0.000 0.469 105 D N -0.805 119.629 120.400 0.056 0.000 2.429 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 105 D C 0.659 177.058 176.300 0.165 0.000 1.076 105 D CA 0.658 54.725 54.000 0.111 0.000 0.955 105 D CB -0.419 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 1.130 119.792 118.700 -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 53.017 53.050 -0.039 0.000 0.892 106 N CB -0.332 38.030 38.487 -0.208 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.450 107 F N 1.306 121.259 119.950 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 37.886 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 2.778 65.249 62.300 0.285 0.000 1.045 108 V CB -1.358 30.546 31.823 0.134 0.000 0.670 108 V HN 0.545 nan 8.190 nan 0.000 0.469 109 I N -0.714 119.957 120.570 0.168 0.000 2.143 109 I HA -0.333 3.837 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 2.385 63.771 61.300 0.142 0.000 1.326 109 I CB -0.886 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 0.184 120.907 120.570 0.254 0.000 2.118 110 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 110 I C 2.757 178.990 176.117 0.192 0.000 1.070 110 I CA 2.082 63.547 61.300 0.277 0.000 1.327 110 I CB -0.697 37.334 38.000 0.051 0.000 1.034 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 Y N 0.984 121.368 120.300 0.139 0.000 2.139 111 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 111 Y C 2.626 178.591 175.900 0.108 0.000 1.179 111 Y CA 1.888 60.052 58.100 0.107 0.000 1.161 111 Y CB -0.402 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 1.288 57.802 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 0.852 122.189 121.223 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 56.444 54.840 0.166 0.000 0.829 113 L CB -0.946 41.226 42.059 0.188 0.000 0.924 113 L HN 0.364 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 -0.365 3.975 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 2.269 57.253 54.840 0.241 0.000 0.791 114 L CB -0.824 41.360 42.059 0.208 0.000 0.898 114 L HN 0.399 nan 8.230 nan 0.000 0.440 115 D N -0.616 119.895 120.400 0.186 0.000 2.133 115 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 115 D C 2.058 178.447 176.300 0.149 0.000 1.001 115 D CA 1.399 55.487 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 -0.079 120.186 120.200 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 0.152 56.565 56.400 0.022 0.000 0.864 116 E CB 0.045 29.759 29.700 0.024 0.000 0.813 116 E HN 0.441 nan 8.360 nan 0.000 0.514 117 L N -0.212 121.032 121.223 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 -0.112 0.000 1.087 117 L CA 0.703 55.528 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 -2.571 117.031 119.600 0.005 0.000 3.008 118 M HA 0.491 4.971 4.480 -0.000 0.000 0.271 118 M C -2.227 174.191 176.300 0.196 0.000 1.265 118 M CA -0.764 54.502 55.300 -0.057 0.000 0.817 118 M CB 2.966 35.380 32.600 -0.310 0.000 1.638 118 M HN -0.324 nan 8.290 nan 0.000 0.479 119 D N 0.224 120.743 120.400 0.198 0.000 2.927 119 D HA 0.385 5.025 4.640 -0.000 0.000 0.219 119 D C -0.519 176.055 176.300 0.456 0.000 1.248 119 D CA 0.036 54.261 54.000 0.374 0.000 0.861 119 D CB 1.753 42.692 40.800 0.231 0.000 1.677 119 D HN 0.731 nan 8.370 nan 0.000 0.511 120 F N 2.829 122.982 119.950 0.340 0.000 3.087 120 F HA -0.311 4.216 4.527 -0.000 0.000 0.286 120 F C 0.978 176.878 175.800 0.165 0.000 0.810 120 F CA 2.907 61.056 58.000 0.248 0.000 1.024 120 F CB -0.837 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 -1.694 107.117 108.800 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 -0.376 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 3.433 123.715 120.300 -0.032 0.000 2.916 122 Y HA 0.320 4.870 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 0.136 58.203 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 0.096 nan 4.420 nan 0.000 0.280 123 P C -1.148 176.049 177.300 -0.171 0.000 1.386 123 P CA -0.504 62.421 63.100 -0.292 0.000 0.899 123 P CB 0.507 31.814 31.700 -0.655 0.000 1.098 124 Q N 1.897 121.634 119.800 -0.105 0.000 2.244 124 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 124 Q C 0.458 176.365 176.000 -0.156 0.000 1.122 124 Q CA 0.133 55.876 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 0.391 nan 8.270 nan 0.000 0.393 125 T N 2.679 117.148 114.554 -0.142 0.000 2.708 125 T HA -0.121 4.229 4.350 -0.000 0.000 0.293 125 T C -0.026 174.580 174.700 -0.156 0.000 1.009 125 T CA 0.631 62.644 62.100 -0.144 0.000 1.158 125 T CB 0.088 68.895 68.868 -0.102 0.000 1.078 125 T HN 0.680 nan 8.240 nan 0.000 0.465 126 T N 2.971 117.444 114.554 -0.135 0.000 3.393 126 T HA 0.431 4.781 4.350 -0.000 0.000 0.359 126 T C -1.409 173.234 174.700 -0.094 0.000 1.380 126 T CA -0.880 61.148 62.100 -0.120 0.000 1.132 126 T CB 1.882 70.675 68.868 -0.126 0.000 1.284 126 T HN 0.703 nan 8.240 nan 0.000 0.477 127 D N 0.651 120.997 120.400 -0.090 0.000 2.661 127 D HA 0.424 5.064 4.640 -0.000 0.000 0.228 127 D C 1.349 177.586 176.300 -0.106 0.000 1.210 127 D CA -0.190 53.757 54.000 -0.089 0.000 0.826 127 D CB 2.424 43.186 40.800 -0.063 0.000 1.542 127 D HN 0.482 nan 8.370 nan 0.000 0.447 128 S N 3.384 118.994 115.700 -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 1.137 121.497 120.400 -0.067 0.000 2.074 129 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 129 K C 1.997 178.608 176.600 0.017 0.000 1.048 129 K CA 1.763 58.041 56.287 -0.015 0.000 0.926 129 K CB -0.647 31.845 32.500 -0.013 0.000 0.713 129 K HN 0.526 nan 8.250 nan 0.000 0.444 130 I N 1.173 121.746 120.570 0.005 0.000 3.387 130 I HA -0.185 3.985 4.170 -0.000 0.000 0.298 130 I C 1.556 177.714 176.117 0.067 0.000 1.311 130 I CA 0.412 61.729 61.300 0.029 0.000 1.318 130 I CB -0.087 37.910 38.000 -0.006 0.000 1.023 130 I HN 0.176 nan 8.210 nan 0.000 0.540 131 L N -0.272 121.000 121.223 0.082 0.000 2.598 131 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 131 L C 2.165 179.164 176.870 0.214 0.000 1.054 131 L CA 0.592 55.521 54.840 0.148 0.000 0.934 131 L CB -0.300 41.791 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 1.165 177.247 176.000 0.136 0.000 0.995 132 Q CA 2.274 58.188 55.803 0.185 0.000 0.920 132 Q CB -0.839 27.988 28.738 0.148 0.000 0.925 132 Q HN 0.834 nan 8.270 nan 0.000 0.469 133 E N -0.227 120.052 120.200 0.131 0.000 2.190 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 133 E C 1.202 177.781 176.600 -0.035 0.000 0.978 133 E CA 0.319 56.737 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 0.387 nan 8.360 nan 0.000 0.473 134 F N 1.805 121.779 119.950 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 57.831 58.000 0.039 0.000 1.444 134 F CB 0.162 39.185 39.000 0.039 0.000 1.111 134 F HN 0.047 nan 8.300 nan 0.000 0.580 135 I N -2.917 117.770 120.570 0.194 0.000 2.331 135 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 135 I C 0.966 177.119 176.117 0.059 0.000 0.998 135 I CA -0.422 60.958 61.300 0.133 0.000 1.267 135 I CB 0.363 38.449 38.000 0.143 0.000 1.386 135 I HN -0.173 nan 8.210 nan 0.000 0.476 136 T N 3.598 118.179 114.554 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 1.648 121.433 119.800 -0.025 0.000 2.297 137 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 137 Q C -0.631 175.298 176.000 -0.119 0.000 1.051 137 Q CA -0.711 55.059 55.803 -0.055 0.000 0.869 137 Q CB 1.286 29.996 28.738 -0.047 0.000 1.346 137 Q HN 0.528 nan 8.270 nan 0.000 0.457 138 E N -0.017 120.104 120.200 -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 -0.075 56.208 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 -1.012 173.720 174.900 -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 0.627 119.730 119.070 0.056 0.000 2.517 140 H HA 0.303 4.859 4.556 -0.000 0.000 0.317 140 H C 0.183 175.574 175.328 0.106 0.000 1.080 140 H CA -0.176 55.905 56.048 0.055 0.000 1.301 140 H CB 1.503 31.269 29.762 0.007 0.000 1.425 140 H HN 0.350 nan 8.280 nan 0.000 0.471 141 K N 1.873 122.427 120.400 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 -0.694 55.754 56.287 0.268 0.000 0.937 141 K CB 0.912 33.540 32.500 0.213 0.000 1.225 141 K HN 0.377 nan 8.250 nan 0.000 0.506 142 L N 1.923 123.241 121.223 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 -0.385 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 0.678 5.028 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 56.169 56.400 0.049 0.000 0.857 143 E CB 1.841 31.564 29.700 0.038 0.000 1.040 143 E HN 0.196 nan 8.360 nan 0.000 0.408 144 T N 1.312 115.879 114.554 0.023 0.000 2.696 144 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 144 T C -0.402 174.302 174.700 0.008 0.000 1.095 144 T CA -0.398 61.712 62.100 0.017 0.000 1.026 144 T CB 1.796 70.677 68.868 0.023 0.000 1.390 144 T HN 0.823 nan 8.240 nan 0.000 0.513 158 S N -1.345 114.322 115.700 -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 2.410 60.498 58.200 -0.188 0.000 1.586 158 S CB -1.229 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 1.970 123.256 121.300 -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 0.271 57.597 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 0.157 nan 8.180 nan 0.000 0.652 160 R N 1.238 121.794 120.500 0.093 0.000 2.388 160 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 160 R C 0.530 176.827 176.300 -0.006 0.000 0.959 160 R CA -0.184 55.938 56.100 0.036 0.000 0.851 160 R CB 0.879 31.178 30.300 -0.002 0.000 1.168 160 R HN -0.070 nan 8.270 nan 0.000 0.472 161 S N 2.426 118.119 115.700 -0.012 0.000 2.647 161 S HA 0.075 4.545 4.470 -0.000 0.000 0.251 161 S C 0.291 174.881 174.600 -0.017 0.000 1.320 161 S CA -0.364 57.818 58.200 -0.029 0.000 0.968 161 S CB 0.669 63.854 63.200 -0.026 0.000 1.005 161 S HN 0.745 nan 8.310 nan 0.000 0.576 162 E N -1.433 118.757 120.200 -0.017 0.000 2.339 162 E HA 0.528 4.878 4.350 -0.000 0.000 0.262 162 E C 0.147 176.743 176.600 -0.005 0.000 0.934 162 E CA -0.371 56.022 56.400 -0.012 0.000 0.802 162 E CB 1.219 30.909 29.700 -0.017 0.000 1.275 162 E HN 1.241 nan 8.360 nan 0.000 0.427 163 G N 2.209 111.005 108.800 -0.005 0.000 2.359 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.298 163 G HA3 -0.243 3.717 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 0.552 45.650 45.100 -0.004 0.000 1.149 163 G HN 0.352 nan 8.290 nan 0.000 0.512 164 I N -0.503 120.076 120.570 0.015 0.000 2.713 164 I HA 0.437 4.607 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 -0.473 60.849 61.300 0.037 0.000 1.305 164 I CB 1.172 39.201 38.000 0.050 0.000 1.430 164 I HN 0.278 nan 8.210 nan 0.000 0.546 165 K N 2.762 123.199 120.400 0.062 0.000 2.270 165 K HA 0.582 4.902 4.320 -0.000 0.000 0.248 165 K C -1.558 175.104 176.600 0.102 0.000 1.076 165 K CA -0.880 55.430 56.287 0.037 0.000 0.957 165 K CB 0.778 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 0.186 58.287 58.100 0.003 0.000 1.204 166 Y CB -0.623 37.835 38.460 -0.004 0.000 1.889 166 Y HN 0.801 nan 8.280 nan 0.000 0.285 167 R N 1.958 122.047 120.500 -0.685 0.000 2.365 167 R HA -0.309 4.031 4.340 -0.000 0.000 0.230 167 R C 0.331 176.565 176.300 -0.109 0.000 1.047 167 R CA 2.694 58.574 56.100 -0.366 0.000 0.825 167 R CB -0.171 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 1.560 121.983 120.400 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 -0.387 55.975 56.287 0.125 0.000 0.903 168 K CB 1.038 33.630 32.500 0.154 0.000 1.111 168 K HN 0.080 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 -0.707 174.956 175.510 0.254 0.000 1.138 169 N CA -0.138 53.041 53.050 0.215 0.000 0.956 169 N CB 0.877 39.498 38.487 0.223 0.000 1.067 169 N HN 0.899 nan 8.380 nan 0.000 0.474 170 E N -0.187 120.196 120.200 0.304 0.000 2.433 170 E HA 0.681 5.031 4.350 -0.000 0.000 0.278 170 E C -1.484 175.351 176.600 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 31.345 29.700 0.350 0.000 1.311 170 E HN 0.042 nan 8.360 nan 0.000 0.460 171 V N 0.826 120.945 119.914 0.341 0.000 2.971 171 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 171 V C -1.566 174.684 176.094 0.261 0.000 1.130 171 V CA -0.806 61.670 62.300 0.294 0.000 0.964 171 V CB 1.781 33.719 31.823 0.191 0.000 1.029 171 V HN 0.643 nan 8.190 nan 0.000 0.427 172 F N 3.641 123.558 119.950 -0.055 0.000 2.507 172 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 172 F C -0.368 175.392 175.800 -0.067 0.000 1.136 172 F CA -0.577 57.368 58.000 -0.091 0.000 0.930 172 F CB 1.886 40.788 39.000 -0.163 0.000 1.166 172 F HN 0.314 nan 8.300 nan 0.000 0.436 173 L N 5.167 126.436 121.223 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 42.884 42.059 0.029 0.000 1.225 173 L HN 0.443 nan 8.230 nan 0.000 0.414 174 D N 5.179 125.582 120.400 0.005 0.000 2.502 174 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 174 D C -0.424 175.895 176.300 0.031 0.000 1.092 174 D CA -0.124 53.887 54.000 0.018 0.000 0.839 174 D CB 2.357 43.190 40.800 0.056 0.000 1.264 174 D HN 0.263 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 -0.065 176.118 176.094 0.148 0.000 1.035 175 V CA -0.711 61.662 62.300 0.122 0.000 0.889 175 V CB 1.342 33.273 31.823 0.179 0.000 0.988 175 V HN 0.434 nan 8.190 nan 0.000 0.440 176 I N 2.833 123.472 120.570 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 -0.528 60.828 61.300 0.094 0.000 1.048 176 I CB 2.644 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 -1.201 175.421 176.600 0.036 0.000 0.887 177 E CA -0.742 55.660 56.400 0.004 0.000 0.777 177 E CB 2.618 32.315 29.700 -0.005 0.000 1.205 177 E HN 0.685 nan 8.360 nan 0.000 0.414 178 A N 2.195 125.032 122.820 0.029 0.000 2.306 178 A HA 0.647 4.967 4.320 -0.000 0.000 0.330 178 A C -0.414 177.230 177.584 0.100 0.000 1.146 178 A CA -0.627 51.466 52.037 0.094 0.000 0.827 178 A CB 1.047 20.087 19.000 0.066 0.000 1.178 178 A HN 0.354 nan 8.150 nan 0.000 0.490 179 V N 3.507 123.540 119.914 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 -1.102 61.321 62.300 0.204 0.000 0.806 179 V CB 0.448 32.465 31.823 0.323 0.000 1.052 179 V HN 0.786 nan 8.190 nan 0.000 0.449 180 N N 5.713 124.466 118.700 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 53.096 53.050 0.047 0.000 0.961 180 N CB 1.771 40.262 38.487 0.006 0.000 1.067 180 N HN 0.549 nan 8.380 nan 0.000 0.468 181 L N 1.530 122.722 121.223 -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 53.920 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 2.322 123.420 121.223 -0.210 0.000 2.505 182 L HA 0.709 5.049 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 54.062 54.840 -0.183 0.000 0.852 182 L CB 2.420 44.409 42.059 -0.116 0.000 1.282 182 L HN 0.233 nan 8.230 nan 0.000 0.403 183 V N 1.050 120.850 119.914 -0.191 0.000 2.733 183 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 183 V C -0.054 175.991 176.094 -0.083 0.000 1.084 183 V CA -0.578 61.620 62.300 -0.171 0.000 0.905 183 V CB 2.294 33.957 31.823 -0.267 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 1.806 65.000 63.200 -0.010 0.000 1.026 184 S HN 1.462 nan 8.310 nan 0.000 0.541 185 A N 1.863 124.715 122.820 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 2.088 54.170 52.037 0.075 0.000 0.667 185 A CB -1.474 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 0.530 119.259 118.700 0.049 0.000 2.734 186 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 186 N C 1.093 176.640 175.510 0.061 0.000 1.458 186 N CA 0.999 54.074 53.050 0.042 0.000 0.931 186 N CB -0.830 37.665 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 0.044 174.937 174.900 -0.011 0.000 0.902 187 G CA 0.412 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 -1.251 117.402 118.700 -0.079 0.000 2.335 188 N HA 0.468 5.208 4.740 -0.000 0.000 0.304 188 N C 0.138 175.514 175.510 -0.225 0.000 1.135 188 N CA -0.592 52.369 53.050 -0.148 0.000 0.817 188 N CB 2.084 40.509 38.487 -0.102 0.000 1.294 188 N HN -0.046 nan 8.380 nan 0.000 0.497 189 V N 2.735 122.470 119.914 -0.298 0.000 2.555 189 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 189 V C 1.471 177.417 176.094 -0.247 0.000 1.044 189 V CA 0.071 62.175 62.300 -0.326 0.000 1.026 189 V CB 0.596 32.148 31.823 -0.451 0.000 0.981 189 V HN 0.562 nan 8.190 nan 0.000 0.480 190 L N 3.624 124.736 121.223 -0.185 0.000 2.433 190 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 190 L C 0.961 177.776 176.870 -0.091 0.000 1.059 190 L CA 0.383 55.150 54.840 -0.121 0.000 0.835 190 L CB 0.132 42.131 42.059 -0.100 0.000 1.076 190 L HN 0.470 nan 8.230 nan 0.000 0.481 191 R N 0.062 120.503 120.500 -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 -0.104 55.957 56.100 -0.064 0.000 0.872 191 R CB 2.381 32.646 30.300 -0.058 0.000 1.177 191 R HN -0.142 nan 8.270 nan 0.000 0.444 192 S N 2.480 118.166 115.700 -0.023 0.000 2.667 192 S HA 0.286 4.756 4.470 -0.000 0.000 0.304 192 S C -0.991 173.609 174.600 0.000 0.000 1.135 192 S CA -0.465 57.732 58.200 -0.006 0.000 1.125 192 S CB 0.537 63.762 63.200 0.041 0.000 0.996 192 S HN 0.462 nan 8.310 nan 0.000 0.474 193 E N 3.409 123.606 120.200 -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 0.688 nan 8.360 nan 0.000 0.425 194 I N -0.013 120.532 120.570 -0.041 0.000 2.497 194 I HA 0.459 4.629 4.170 -0.000 0.000 0.284 194 I C -0.803 175.217 176.117 -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 5.798 125.613 119.914 -0.165 0.000 2.465 195 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 195 V C 0.571 176.443 176.094 -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 -0.957 173.829 174.900 -0.191 0.000 1.189 196 G CA -0.392 44.280 45.100 -0.714 0.000 0.962 196 G HN 1.048 nan 8.290 nan 0.000 0.486 197 S N -0.285 115.484 115.700 0.116 0.000 2.592 197 S HA 0.411 4.881 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 -0.662 57.614 58.200 0.125 0.000 0.958 197 S CB 0.837 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 4.853 125.468 120.570 0.076 0.000 2.417 198 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 198 I C 0.286 176.372 176.117 -0.051 0.000 1.121 198 I CA -0.456 60.854 61.300 0.015 0.000 1.211 198 I CB 0.399 38.388 38.000 -0.019 0.000 1.492 198 I HN 0.394 nan 8.210 nan 0.000 0.522 199 K N 4.943 125.307 120.400 -0.061 0.000 2.202 199 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 199 K C -0.478 175.990 176.600 -0.221 0.000 1.010 199 K CA -0.159 56.038 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 1.151 120.477 119.600 -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 34.746 32.600 -0.537 0.000 1.727 200 M HN 0.479 nan 8.290 nan 0.000 0.459 201 R N 2.449 122.810 120.500 -0.232 0.000 2.538 201 R HA 0.830 5.170 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 -0.538 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 4.438 124.036 119.914 -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 34.141 31.823 -0.051 0.000 1.039 202 V HN 0.686 nan 8.190 nan 0.000 0.430 203 F N 2.615 122.612 119.950 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 -0.431 57.614 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 0.398 177.334 176.870 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 43.632 42.059 0.092 0.000 1.241 204 L HN 0.243 nan 8.230 nan 0.000 0.472 205 S N -0.204 115.540 115.700 0.073 0.000 2.449 205 S HA 0.692 5.162 4.470 -0.000 0.000 0.310 205 S C 0.430 175.039 174.600 0.016 0.000 1.096 205 S CA 0.122 58.343 58.200 0.035 0.000 1.095 205 S CB 1.540 64.737 63.200 -0.005 0.000 1.007 205 S HN 1.043 nan 8.310 nan 0.000 0.474 206 G N 2.646 111.451 108.800 0.009 0.000 2.833 206 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 206 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 206 G C -0.456 174.440 174.900 -0.006 0.000 1.412 206 G CA 0.184 45.283 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 -2.944 173.338 176.300 -0.030 0.000 0.987 207 M CA -0.905 54.380 55.300 -0.025 0.000 0.933 207 M CB 1.997 34.583 32.600 -0.023 0.000 2.430 207 M HN 0.279 nan 8.290 nan 0.000 0.373 208 P HA 0.440 nan 4.420 nan 0.000 0.301 208 P C -1.125 176.123 177.300 -0.086 0.000 1.338 208 P CA -0.502 62.573 63.100 -0.042 0.000 0.834 208 P CB 1.157 32.846 31.700 -0.018 0.000 0.967 209 E N 2.975 123.135 120.200 -0.067 0.000 2.223 209 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 209 E C -0.924 175.625 176.600 -0.085 0.000 1.046 209 E CA -0.298 56.051 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 5.467 126.580 121.223 -0.184 0.000 2.282 210 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 210 L C -0.632 176.302 176.870 0.107 0.000 1.033 210 L CA -0.385 54.379 54.840 -0.127 0.000 0.807 210 L CB 1.258 43.057 42.059 -0.433 0.000 1.209 210 L HN 0.683 nan 8.230 nan 0.000 0.423 211 R N 4.636 125.251 120.500 0.190 0.000 2.360 211 R HA 0.500 4.840 4.340 -0.000 0.000 0.318 211 R C -1.447 175.058 176.300 0.341 0.000 0.950 211 R CA -0.713 55.547 56.100 0.267 0.000 0.837 211 R CB 1.299 31.713 30.300 0.190 0.000 1.165 211 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 -0.450 176.416 176.870 -0.006 0.000 1.013 212 L CA -0.156 54.798 54.840 0.189 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 5.375 113.937 108.800 -0.396 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 -1.018 173.547 174.900 -0.560 0.000 1.159 213 G CA -0.534 44.029 45.100 -0.895 0.000 0.865 213 G HN 0.642 nan 8.290 nan 0.000 0.515 214 L N 0.551 121.570 121.223 -0.340 0.000 2.283 214 L HA 0.404 4.744 4.340 -0.000 0.000 0.259 214 L C 0.268 177.053 176.870 -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 44.183 42.059 -0.128 0.000 1.380 214 L HN 0.483 nan 8.230 nan 0.000 0.425 215 N N 0.209 118.850 118.700 -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 0.783 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 0.663 121.046 120.400 -0.028 0.000 2.435 216 D HA 0.008 4.648 4.640 -0.000 0.000 0.257 216 D C 1.219 177.500 176.300 -0.033 0.000 1.290 216 D CA 0.445 54.432 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 -0.001 120.382 120.400 -0.028 0.000 2.859 217 K HA -0.224 4.096 4.320 -0.000 0.000 0.200 217 K C 0.965 177.544 176.600 -0.036 0.000 0.923 217 K CA 1.272 57.539 56.287 -0.033 0.000 0.831 217 K CB -0.614 31.864 32.500 -0.037 0.000 1.414 217 K HN 0.117 nan 8.250 nan 0.000 0.535 233 L N 2.946 124.171 121.223 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 0.184 55.034 54.840 0.016 0.000 0.809 233 L CB 0.723 42.800 42.059 0.029 0.000 1.179 233 L HN -0.020 nan 8.230 nan 0.000 0.429 234 E N 2.351 122.556 120.200 0.009 0.000 1.997 234 E HA -0.081 4.269 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 0.053 29.749 29.700 -0.006 0.000 0.795 234 E HN 0.730 nan 8.360 nan 0.000 0.479 235 D N -0.932 119.474 120.400 0.011 0.000 2.527 235 D HA 0.396 5.036 4.640 -0.000 0.000 0.233 235 D C -1.548 174.764 176.300 0.021 0.000 1.063 235 D CA -0.749 53.258 54.000 0.011 0.000 0.880 235 D CB 2.035 42.835 40.800 0.000 0.000 1.457 235 D HN -0.198 nan 8.370 nan 0.000 0.475 236 V N 2.931 122.840 119.914 -0.009 0.000 2.612 236 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 236 V C -0.712 175.301 176.094 -0.135 0.000 1.059 236 V CA -0.756 61.490 62.300 -0.089 0.000 0.886 236 V CB 1.866 33.624 31.823 -0.109 0.000 1.007 236 V HN 0.464 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 -1.347 175.097 176.600 -0.260 0.000 0.933 237 K CA -0.458 55.745 56.287 -0.140 0.000 0.792 237 K CB 2.501 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 0.304 4.831 4.527 -0.000 0.000 0.361 238 F C 0.793 176.617 175.800 0.039 0.000 1.092 238 F CA -0.618 57.388 58.000 0.010 0.000 1.105 238 F CB 0.553 39.545 39.000 -0.013 0.000 1.458 238 F HN 0.409 nan 8.300 nan 0.000 0.496 239 H N 1.594 120.804 119.070 0.233 0.000 2.511 239 H HA 0.153 4.709 4.556 -0.000 0.000 0.328 239 H C 0.687 176.063 175.328 0.080 0.000 1.044 239 H CA -0.500 55.612 56.048 0.106 0.000 1.212 239 H CB 1.488 31.316 29.762 0.110 0.000 1.428 239 H HN 0.744 nan 8.280 nan 0.000 0.483 240 Q N 2.712 122.609 119.800 0.161 0.000 2.208 240 Q HA -0.308 4.032 4.340 -0.000 0.000 0.219 240 Q C 1.608 177.713 176.000 0.175 0.000 1.027 240 Q CA 2.605 58.494 55.803 0.144 0.000 0.925 240 Q CB -1.387 27.408 28.738 0.094 0.000 1.006 240 Q HN 0.690 nan 8.270 nan 0.000 0.415 241 C N 0.458 119.912 119.300 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 -0.932 58.179 59.018 0.154 0.000 1.627 241 C CB -1.851 25.904 27.740 0.026 0.000 1.530 241 C HN 0.295 nan 8.230 nan 0.000 0.609 242 V N 0.586 120.574 119.914 0.125 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 -0.074 0.000 1.058 242 V CA -0.590 61.727 62.300 0.028 0.000 0.952 242 V CB 1.640 33.385 31.823 -0.130 0.000 1.019 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 R N 2.391 122.833 120.500 -0.097 0.000 2.621 243 R HA 0.527 4.867 4.340 -0.000 0.000 0.284 243 R C -1.502 174.689 176.300 -0.182 0.000 0.998 243 R CA -0.746 55.275 56.100 -0.133 0.000 0.895 243 R CB 2.270 32.532 30.300 -0.063 0.000 1.195 243 R HN 0.599 nan 8.270 nan 0.000 0.450 244 L N 2.096 123.183 121.223 -0.226 0.000 2.342 244 L HA 0.142 4.482 4.340 -0.000 0.000 0.285 244 L C 0.944 177.731 176.870 -0.139 0.000 1.095 244 L CA -0.137 54.580 54.840 -0.206 0.000 0.843 244 L CB 1.046 42.979 42.059 -0.210 0.000 1.201 244 L HN 0.515 nan 8.230 nan 0.000 0.445 245 S N 5.432 121.080 115.700 -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 -0.339 62.867 63.200 0.010 0.000 0.925 245 S HN 0.534 nan 8.310 nan 0.000 0.522 246 R N 3.892 124.330 120.500 -0.105 0.000 2.291 246 R HA -0.251 4.089 4.340 -0.000 0.000 0.270 246 R C 0.741 177.105 176.300 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 28.106 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 2.191 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 1.767 122.133 120.200 0.277 0.000 2.319 248 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 248 E C 0.686 177.333 176.600 0.077 0.000 1.050 248 E CA 0.089 56.568 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 1.613 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 1.697 122.113 120.400 0.026 0.000 2.365 250 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 250 D C 0.338 176.655 176.300 0.030 0.000 1.190 250 D CA -0.075 53.943 54.000 0.031 0.000 0.867 250 D CB 0.456 41.286 40.800 0.049 0.000 1.050 250 D HN -0.011 nan 8.370 nan 0.000 0.491 251 R N 2.192 122.700 120.500 0.013 0.000 2.402 251 R HA 0.165 4.505 4.340 -0.000 0.000 0.331 251 R C -0.109 176.188 176.300 -0.006 0.000 1.040 251 R CA 0.250 56.346 56.100 -0.007 0.000 0.980 251 R CB -0.304 29.979 30.300 -0.028 0.000 0.967 251 R HN 0.252 nan 8.270 nan 0.000 0.440 252 T N 3.095 117.650 114.554 0.001 0.000 3.032 252 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 252 T C -0.339 174.359 174.700 -0.004 0.000 1.078 252 T CA -0.584 61.536 62.100 0.033 0.000 1.028 252 T CB 1.534 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 3.393 123.963 120.570 -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 0.738 38.645 38.000 -0.155 0.000 1.312 253 I HN 0.706 nan 8.210 nan 0.000 0.493 254 S N 5.778 121.561 115.700 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 1.233 64.522 63.200 0.148 0.000 0.962 254 S HN 0.493 nan 8.310 nan 0.000 0.523 255 F N -2.140 117.812 119.950 0.004 0.000 2.985 255 F HA 0.500 5.027 4.527 -0.000 0.000 0.332 255 F C -2.339 173.454 175.800 -0.011 0.000 1.126 255 F CA -1.623 56.371 58.000 -0.011 0.000 0.884 255 F CB 0.512 39.509 39.000 -0.004 0.000 1.361 255 F HN 0.477 nan 8.300 nan 0.000 0.450 256 I N 2.255 122.675 120.570 -0.249 0.000 2.411 256 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 256 I C -2.638 173.271 176.117 -0.347 0.000 1.012 256 I CA -1.988 59.100 61.300 -0.353 0.000 1.119 256 I CB 1.781 39.680 38.000 -0.168 0.000 1.261 256 I HN 0.282 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 -0.830 61.986 63.100 -0.472 0.000 0.780 257 P CB 0.160 31.741 31.700 -0.198 0.000 0.901 258 P HA 0.136 nan 4.420 nan 0.000 0.312 258 P C -0.693 176.554 177.300 -0.088 0.000 1.307 258 P CA 0.143 63.106 63.100 -0.227 0.000 0.738 258 P CB 0.271 31.832 31.700 -0.232 0.000 1.422 259 D N -1.901 118.498 120.400 -0.002 0.000 2.192 259 D HA 0.506 5.146 4.640 -0.000 0.000 0.246 259 D C 0.514 176.814 176.300 0.001 0.000 1.042 259 D CA 0.517 54.520 54.000 0.006 0.000 0.847 259 D CB 0.813 41.636 40.800 0.038 0.000 1.186 259 D HN 0.577 nan 8.370 nan 0.000 0.461 260 G N 2.954 111.672 108.800 -0.137 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 -0.300 174.500 174.900 -0.167 0.000 1.210 260 G CA -0.212 44.748 45.100 -0.232 0.000 0.936 260 G HN 0.619 nan 8.290 nan 0.000 0.583 261 E N 0.014 120.162 120.200 -0.086 0.000 2.248 261 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 261 E C -0.416 176.231 176.600 0.078 0.000 1.008 261 E CA -0.400 55.943 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 1.189 nan 8.360 nan 0.000 0.397 262 F N -0.333 119.579 119.950 -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 0.822 39.776 39.000 -0.077 0.000 1.292 262 F HN 0.332 nan 8.300 nan 0.000 0.447 263 E N 2.468 122.744 120.200 0.127 0.000 2.014 263 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 263 E C 0.296 177.070 176.600 0.290 0.000 0.997 263 E CA -0.686 55.749 56.400 0.057 0.000 0.804 263 E CB 1.264 31.013 29.700 0.082 0.000 1.090 263 E HN 0.821 nan 8.360 nan 0.000 0.401 264 L N 5.474 126.765 121.223 0.113 0.000 2.083 264 L HA 0.076 4.416 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 1.665 56.694 54.840 0.316 0.000 0.752 264 L CB -0.172 41.970 42.059 0.138 0.000 0.899 264 L HN 0.791 nan 8.230 nan 0.000 0.433 265 M N -1.360 118.273 119.600 0.055 0.000 2.660 265 M HA 0.385 4.865 4.480 -0.000 0.000 0.281 265 M C -1.537 174.743 176.300 -0.034 0.000 1.131 265 M CA -0.023 55.238 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 1.857 117.528 115.700 -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 57.884 58.200 0.131 0.000 0.875 266 S CB 2.430 65.647 63.200 0.029 0.000 1.151 266 S HN 1.454 nan 8.310 nan 0.000 0.500 267 Y N -2.573 117.652 120.300 -0.125 0.000 2.755 267 Y HA 0.636 5.186 4.550 -0.000 0.000 0.368 267 Y C -1.876 173.981 175.900 -0.072 0.000 1.177 267 Y CA -1.315 56.716 58.100 -0.115 0.000 1.290 267 Y CB 0.196 38.569 38.460 -0.146 0.000 1.415 267 Y HN 0.873 nan 8.280 nan 0.000 0.501 268 R N 2.554 122.998 120.500 -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 2.251 32.504 30.300 -0.079 0.000 1.178 268 R HN 0.709 nan 8.270 nan 0.000 0.445 269 L N 0.813 121.990 121.223 -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 -0.908 53.919 54.840 -0.021 0.000 0.819 269 L CB 2.026 44.084 42.059 -0.002 0.000 1.323 269 L HN 0.622 nan 8.230 nan 0.000 0.425 270 N N 0.411 119.104 118.700 -0.010 0.000 2.626 270 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 270 N C -1.527 173.982 175.510 -0.003 0.000 1.005 270 N CA -0.012 53.035 53.050 -0.005 0.000 0.905 270 N CB 1.027 39.510 38.487 -0.008 0.000 1.128 270 N HN 0.647 nan 8.380 nan 0.000 0.512 271 T N 1.269 115.831 114.554 0.014 0.000 3.172 271 T HA 0.126 4.476 4.350 -0.000 0.000 0.320 271 T C -0.812 173.940 174.700 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 69.681 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 0.096 4.652 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 0.046 29.773 29.762 -0.058 0.000 1.526 272 H HN 0.127 nan 8.280 nan 0.000 0.504 273 V N 6.090 126.026 119.914 0.037 0.000 2.318 273 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 273 V C 0.347 176.400 176.094 -0.067 0.000 1.030 273 V CA -0.798 61.502 62.300 -0.001 0.000 0.844 273 V CB 0.804 32.641 31.823 0.023 0.000 1.015 273 V HN 0.681 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 32.339 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 0.453 63.450 63.100 -0.172 0.000 0.801 275 P CB 0.190 31.588 31.700 -0.502 0.000 0.732 276 L N 3.509 124.814 121.223 0.137 0.000 1.991 276 L HA -0.183 4.157 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 56.485 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 -0.867 119.926 120.570 0.373 0.000 2.555 277 I HA 0.122 4.292 4.170 -0.000 0.000 0.275 277 I C -0.253 176.121 176.117 0.428 0.000 1.082 277 I CA -0.548 60.941 61.300 0.315 0.000 1.167 277 I CB 0.846 38.913 38.000 0.111 0.000 1.312 277 I HN 0.193 nan 8.210 nan 0.000 0.493 278 W N 7.311 128.700 121.300 0.150 0.000 1.992 278 W HA 0.572 5.232 4.660 -0.000 0.000 0.360 278 W C -0.225 176.347 176.519 0.087 0.000 1.369 278 W CA -0.247 57.155 57.345 0.094 0.000 1.403 278 W CB 0.594 30.083 29.460 0.048 0.000 1.215 278 W HN 0.209 nan 8.180 nan 0.000 0.643 279 I N 0.973 121.912 120.570 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 2.539 40.685 38.000 0.245 0.000 1.348 279 I HN 0.434 nan 8.210 nan 0.000 0.508 280 E N 1.385 121.597 120.200 0.020 0.000 2.537 280 E HA 0.443 4.793 4.350 -0.000 0.000 0.301 280 E C -1.717 174.885 176.600 0.002 0.000 0.990 280 E CA -0.876 55.512 56.400 -0.019 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 1.336 117.043 115.700 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 57.548 58.200 -0.013 0.000 1.087 281 S CB 1.491 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 3.846 123.677 119.914 -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 -0.885 61.316 62.300 -0.166 0.000 0.934 282 V CB 1.241 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 2.200 122.607 120.570 -0.272 0.000 2.797 283 I HA 0.606 4.776 4.170 -0.000 0.000 0.307 283 I C -0.410 175.600 176.117 -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 4.671 124.785 120.200 -0.143 0.000 2.640 284 E HA 0.183 4.533 4.350 -0.000 0.000 0.360 284 E C -1.586 174.987 176.600 -0.045 0.000 1.014 284 E CA -0.621 55.734 56.400 -0.075 0.000 0.757 284 E CB 1.494 31.159 29.700 -0.059 0.000 1.565 284 E HN 0.515 nan 8.360 nan 0.000 0.381 285 K N 2.108 122.497 120.400 -0.018 0.000 2.340 285 K HA 0.723 5.043 4.320 -0.000 0.000 0.244 285 K C -0.169 176.495 176.600 0.107 0.000 0.973 285 K CA -0.727 55.570 56.287 0.017 0.000 0.828 285 K CB 2.730 35.240 32.500 0.016 0.000 1.226 285 K HN 0.426 nan 8.250 nan 0.000 0.437 286 H N -0.435 118.611 119.070 -0.040 0.000 2.825 286 H HA -0.221 4.335 4.556 -0.000 0.000 0.230 286 H C 0.187 175.479 175.328 -0.060 0.000 1.375 286 H CA 1.140 57.161 56.048 -0.045 0.000 1.019 286 H CB -0.622 29.110 29.762 -0.050 0.000 1.597 286 H HN 1.059 nan 8.280 nan 0.000 0.424 287 S N 0.374 116.170 115.700 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 1.817 59.999 58.200 -0.029 0.000 4.227 287 S CB -1.647 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 2.315 121.365 119.070 -0.034 0.000 2.638 288 H HA 0.586 5.142 4.556 -0.000 0.000 0.242 288 H C 0.862 176.154 175.328 -0.059 0.000 1.610 288 H CA 0.279 56.299 56.048 -0.048 0.000 1.275 288 H CB 0.296 30.040 29.762 -0.031 0.000 1.583 288 H HN 0.751 nan 8.280 nan 0.000 0.556 289 S N 2.378 118.070 115.700 -0.013 0.000 3.217 289 S HA -0.244 4.226 4.470 -0.000 0.000 0.324 289 S C 0.658 175.257 174.600 -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 0.241 120.733 120.500 -0.012 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 0.152 120.627 120.570 -0.159 0.000 2.656 291 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 291 I C -1.379 174.611 176.117 -0.211 0.000 1.144 291 I CA -0.471 60.728 61.300 -0.168 0.000 1.038 291 I CB 2.092 40.004 38.000 -0.147 0.000 1.244 291 I HN 0.664 nan 8.210 nan 0.000 0.420 292 E N 6.125 126.295 120.200 -0.050 0.000 2.171 292 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 292 E C -2.101 174.553 176.600 0.089 0.000 0.916 292 E CA -0.498 55.956 56.400 0.089 0.000 0.774 292 E CB 1.519 31.290 29.700 0.119 0.000 1.128 292 E HN 0.555 nan 8.360 nan 0.000 0.403 293 Y N 2.844 123.070 120.300 -0.123 0.000 2.446 293 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 293 Y C 0.036 175.869 175.900 -0.112 0.000 1.055 293 Y CA -0.823 57.214 58.100 -0.105 0.000 1.101 293 Y CB 2.025 40.429 38.460 -0.094 0.000 1.221 293 Y HN 0.498 nan 8.280 nan 0.000 0.460 294 M N 4.803 124.409 119.600 0.010 0.000 2.165 294 M HA 0.601 5.081 4.480 -0.000 0.000 0.283 294 M C -2.096 174.204 176.300 0.000 0.000 0.978 294 M CA -0.904 54.384 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 2.226 122.146 119.914 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 33.204 31.823 0.138 0.000 0.996 295 V HN 0.836 nan 8.190 nan 0.000 0.426 296 K N 3.212 123.686 120.400 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 56.130 56.287 0.146 0.000 0.916 296 K CB 2.057 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 3.530 126.507 122.820 0.262 0.000 2.605 297 A HA 0.275 4.595 4.320 -0.000 0.000 0.293 297 A C -0.913 176.819 177.584 0.245 0.000 1.216 297 A CA -0.839 51.336 52.037 0.230 0.000 0.742 297 A CB 0.376 19.491 19.000 0.192 0.000 1.170 297 A HN 0.657 nan 8.150 nan 0.000 0.443 298 K N 0.972 121.494 120.400 0.204 0.000 2.118 298 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 298 K C 0.176 176.948 176.600 0.287 0.000 1.000 298 K CA -0.213 56.200 56.287 0.210 0.000 0.929 298 K CB 1.226 33.825 32.500 0.166 0.000 1.021 298 K HN 0.670 nan 8.250 nan 0.000 0.463 299 S N 1.739 117.623 115.700 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 0.528 64.067 63.200 0.566 0.000 1.010 299 S HN 0.482 nan 8.310 nan 0.000 0.480 300 Q N 2.963 122.781 119.800 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 -0.844 0.000 1.180 300 Q CA 0.180 55.835 55.803 -0.246 0.000 0.914 300 Q CB -0.055 28.568 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 -0.448 175.339 175.800 -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 0.088 nan 8.300 nan 0.000 0.485 302 K N 1.062 121.613 120.400 0.251 0.000 2.339 302 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 302 K C 0.349 177.023 176.600 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 1.766 122.310 120.500 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 1.772 57.895 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 1.287 121.807 120.500 0.033 0.000 2.228 304 R HA -0.164 4.176 4.340 -0.000 0.000 0.264 304 R C 0.564 176.875 176.300 0.018 0.000 1.179 304 R CA 1.972 58.090 56.100 0.031 0.000 0.998 304 R CB -0.139 30.191 30.300 0.051 0.000 0.885 304 R HN 0.394 nan 8.270 nan 0.000 0.466 305 S N -1.726 113.973 115.700 -0.001 0.000 2.798 305 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 305 S C -0.305 174.194 174.600 -0.167 0.000 1.122 305 S CA -0.254 57.914 58.200 -0.053 0.000 0.949 305 S CB 2.275 65.470 63.200 -0.008 0.000 1.235 305 S HN 0.266 nan 8.310 nan 0.000 0.552 306 T N -2.765 111.649 114.554 -0.233 0.000 2.894 306 T HA 0.785 5.135 4.350 -0.000 0.000 0.309 306 T C -0.547 173.934 174.700 -0.365 0.000 1.208 306 T CA -0.669 61.253 62.100 -0.298 0.000 1.016 306 T CB 1.038 69.802 68.868 -0.174 0.000 1.192 306 T HN 1.264 nan 8.240 nan 0.000 0.491 307 A N 2.081 124.662 122.820 -0.397 0.000 2.293 307 A HA 0.748 5.068 4.320 -0.000 0.000 0.302 307 A C 0.054 177.530 177.584 -0.181 0.000 1.119 307 A CA -0.767 51.045 52.037 -0.375 0.000 0.823 307 A CB 0.284 19.001 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 -0.084 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 53.396 53.050 -0.003 0.000 0.747 309 N CB -0.674 37.815 38.487 0.004 0.000 0.964 309 N HN 0.298 nan 8.380 nan 0.000 0.540 310 V N -0.001 119.888 119.914 -0.042 0.000 2.811 310 V HA 0.289 4.409 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 0.226 62.470 62.300 -0.093 0.000 1.088 310 V CB 1.145 32.837 31.823 -0.217 0.000 0.982 310 V HN 0.339 nan 8.190 nan 0.000 0.485 311 E N 5.254 125.393 120.200 -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 2.458 32.216 29.700 0.097 0.000 1.218 311 E HN 0.595 nan 8.360 nan 0.000 0.435 312 I N 2.299 122.933 120.570 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 1.125 39.217 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 1.228 31.013 29.762 0.038 0.000 1.397 313 H HN 0.378 nan 8.280 nan 0.000 0.473 314 I N 5.811 126.488 120.570 0.178 0.000 2.321 314 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 314 I C -2.314 173.855 176.117 0.087 0.000 0.998 314 I CA -2.240 59.139 61.300 0.131 0.000 1.227 314 I CB 1.597 39.660 38.000 0.105 0.000 1.368 314 I HN 0.278 nan 8.210 nan 0.000 0.466 315 P HA 0.167 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 63.073 63.100 0.081 0.000 0.776 315 P CB 0.901 32.659 31.700 0.097 0.000 0.881 316 V N 0.003 119.925 119.914 0.013 0.000 3.216 316 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 316 V C -2.876 173.210 176.094 -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 0.408 177.712 177.300 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 1.522 120.245 118.700 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 1.515 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 -0.653 119.775 120.400 0.047 0.000 2.551 319 D HA 0.413 5.053 4.640 -0.000 0.000 0.294 319 D C -0.769 175.553 176.300 0.038 0.000 1.201 319 D CA -0.187 53.848 54.000 0.059 0.000 0.941 319 D CB 0.715 41.551 40.800 0.058 0.000 0.995 319 D HN 0.217 nan 8.370 nan 0.000 0.502 320 A N 1.142 123.945 122.820 -0.029 0.000 2.287 320 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 320 A C 0.963 178.531 177.584 -0.027 0.000 1.091 320 A CA -0.435 51.478 52.037 -0.207 0.000 0.817 320 A CB 0.696 19.186 19.000 -0.851 0.000 1.069 320 A HN 0.400 nan 8.150 nan 0.000 0.492 321 D N -0.511 119.873 120.400 -0.027 0.000 2.845 321 D HA 0.100 4.740 4.640 -0.000 0.000 0.272 321 D C 0.345 176.673 176.300 0.047 0.000 1.275 321 D CA 1.146 55.180 54.000 0.058 0.000 1.029 321 D CB -0.361 40.479 40.800 0.067 0.000 1.131 321 D HN 0.670 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 -3.142 171.403 174.600 -0.092 0.000 1.150 322 S CA -1.136 57.042 58.200 -0.038 0.000 0.944 322 S CB 2.502 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 -1.126 176.095 177.300 -0.131 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 0.943 121.334 120.400 -0.016 0.000 2.897 324 K HA 0.299 4.619 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 0.474 33.044 32.500 0.117 0.000 1.302 324 K HN 0.395 nan 8.250 nan 0.000 0.568 325 F N 1.859 121.758 119.950 -0.085 0.000 2.384 325 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 325 F C 0.653 176.379 175.800 -0.124 0.000 1.103 325 F CA -0.790 57.123 58.000 -0.147 0.000 1.157 325 F CB 1.090 40.010 39.000 -0.134 0.000 1.167 325 F HN -0.068 nan 8.300 nan 0.000 0.529 326 K N 2.397 122.815 120.400 0.029 0.000 2.637 326 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 326 K C -1.328 175.227 176.600 -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 34.901 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 1.024 175.735 174.700 0.018 0.000 1.151 327 T CA -0.589 61.480 62.100 -0.051 0.000 1.024 327 T CB 1.898 70.688 68.868 -0.130 0.000 1.140 327 T HN 0.415 nan 8.240 nan 0.000 0.473 328 T N 1.122 115.685 114.554 0.015 0.000 2.746 328 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 328 T C 0.956 175.650 174.700 -0.010 0.000 1.039 328 T CA 1.043 63.129 62.100 -0.024 0.000 1.142 328 T CB 0.049 68.861 68.868 -0.093 0.000 0.866 328 T HN 0.441 nan 8.240 nan 0.000 0.444 329 V N -0.095 119.878 119.914 0.098 0.000 2.919 329 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 329 V C 0.970 177.302 176.094 0.397 0.000 1.077 329 V CA -0.732 61.670 62.300 0.170 0.000 0.977 329 V CB 0.875 32.771 31.823 0.122 0.000 1.039 329 V HN 0.628 nan 8.190 nan 0.000 0.441 330 G N 2.791 111.769 108.800 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 -0.053 175.061 174.900 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 -1.573 114.331 115.700 0.340 0.000 2.532 331 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 331 S C -0.405 174.402 174.600 0.345 0.000 1.105 331 S CA -0.180 58.184 58.200 0.274 0.000 1.018 331 S CB 2.215 65.528 63.200 0.188 0.000 1.021 331 S HN 1.458 nan 8.310 nan 0.000 0.483 332 V N 3.385 123.475 119.914 0.293 0.000 2.732 332 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 332 V C 0.032 176.437 176.094 0.518 0.000 1.053 332 V CA -0.789 61.684 62.300 0.289 0.000 0.957 332 V CB 1.436 33.173 31.823 -0.145 0.000 1.018 332 V HN 1.120 nan 8.190 nan 0.000 0.452 333 K N 1.194 121.906 120.400 0.521 0.000 2.466 333 K HA 0.656 4.976 4.320 -0.000 0.000 0.277 333 K C -1.833 175.146 176.600 0.631 0.000 1.039 333 K CA -0.915 55.690 56.287 0.529 0.000 0.904 333 K CB 2.253 34.897 32.500 0.240 0.000 1.506 333 K HN 0.543 nan 8.250 nan 0.000 0.441 334 W N 0.902 122.321 121.300 0.198 0.000 2.882 334 W HA 0.591 5.251 4.660 -0.000 0.000 0.345 334 W C -1.795 174.727 176.519 0.005 0.000 1.125 334 W CA -0.740 56.673 57.345 0.114 0.000 1.167 334 W CB 1.838 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 2.767 122.501 119.914 -0.299 0.000 2.757 335 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 335 V C -2.358 173.428 176.094 -0.513 0.000 0.971 335 V CA -1.671 60.320 62.300 -0.514 0.000 0.906 335 V CB 1.357 33.059 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 -0.143 0.000 1.151 336 P CA 1.436 64.340 63.100 -0.327 0.000 0.849 336 P CB 0.194 31.619 31.700 -0.459 0.000 0.787 337 E N -0.184 119.900 120.200 -0.193 0.000 2.384 337 E HA -0.013 4.337 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 29.450 29.700 -0.116 0.000 0.967 337 E HN 0.035 nan 8.360 nan 0.000 0.435 338 N N 0.391 119.074 118.700 -0.028 0.000 2.961 338 N HA -0.219 4.521 4.740 -0.000 0.000 0.223 338 N C -0.788 174.735 175.510 0.021 0.000 0.866 338 N CA 1.386 54.434 53.050 -0.003 0.000 1.030 338 N CB -0.935 37.547 38.487 -0.009 0.000 1.037 338 N HN 0.521 nan 8.380 nan 0.000 0.608 339 S N -0.176 115.542 115.700 0.031 0.000 3.667 339 S HA -0.218 4.252 4.470 -0.000 0.000 0.405 339 S C -0.426 174.226 174.600 0.086 0.000 0.913 339 S CA 1.414 59.662 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 0.039 120.313 120.200 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 -1.179 55.277 56.400 0.094 0.000 0.761 340 E CB 1.742 31.474 29.700 0.052 0.000 1.231 340 E HN 0.336 nan 8.360 nan 0.000 0.443 341 I N 2.349 122.957 120.570 0.063 0.000 2.353 341 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 341 I C -1.360 174.783 176.117 0.043 0.000 0.992 341 I CA -0.973 60.357 61.300 0.051 0.000 1.268 341 I CB 1.163 39.057 38.000 -0.176 0.000 1.387 341 I HN 0.428 nan 8.210 nan 0.000 0.478 342 V N 8.326 128.292 119.914 0.087 0.000 2.378 342 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 342 V C -0.839 175.378 176.094 0.205 0.000 1.016 342 V CA -0.426 61.931 62.300 0.095 0.000 0.840 342 V CB 1.404 33.225 31.823 -0.003 0.000 0.994 342 V HN 0.699 nan 8.190 nan 0.000 0.431 343 W N 5.049 126.354 121.300 0.009 0.000 2.338 343 W HA 0.620 5.280 4.660 0.000 0.000 0.307 343 W C 0.107 176.664 176.519 0.064 0.000 1.167 343 W CA -0.636 56.722 57.345 0.022 0.000 1.208 343 W CB 1.517 30.985 29.460 0.013 0.000 1.228 343 W HN 0.486 nan 8.180 nan 0.000 0.499 344 S N 4.428 120.414 115.700 0.477 0.000 2.482 344 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 344 S C -1.509 173.157 174.600 0.110 0.000 1.091 344 S CA -0.516 57.794 58.200 0.183 0.000 1.057 344 S CB 1.114 64.419 63.200 0.175 0.000 1.031 344 S HN 0.205 nan 8.310 nan 0.000 0.485 345 V N 5.843 125.743 119.914 -0.023 0.000 2.686 345 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 345 V C 0.902 177.021 176.094 0.041 0.000 1.065 345 V CA -0.748 61.561 62.300 0.016 0.000 0.894 345 V CB 1.947 33.750 31.823 -0.034 0.000 1.004 345 V HN 0.970 nan 8.190 nan 0.000 0.424 346 K N 1.872 122.314 120.400 0.070 0.000 1.995 346 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 346 K C 0.576 177.203 176.600 0.046 0.000 1.041 346 K CA 0.969 57.286 56.287 0.049 0.000 0.942 346 K CB 0.183 32.712 32.500 0.047 0.000 0.731 346 K HN 0.631 nan 8.250 nan 0.000 0.439 347 S N -0.363 115.376 115.700 0.066 0.000 2.503 347 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 347 S C -1.425 173.253 174.600 0.131 0.000 1.087 347 S CA -0.646 57.589 58.200 0.058 0.000 1.042 347 S CB 1.316 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 3.780 123.669 119.950 -0.101 0.000 2.671 348 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 348 F C -2.841 172.832 175.800 -0.211 0.000 1.189 348 F CA -1.757 56.162 58.000 -0.136 0.000 0.988 348 F CB 1.762 40.648 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 -0.468 176.713 177.300 -0.199 0.000 1.244 349 P CA -0.287 62.680 63.100 -0.222 0.000 0.801 349 P CB 1.020 32.599 31.700 -0.200 0.000 1.006 350 G N -0.160 108.558 108.800 -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 0.703 175.632 174.900 0.048 0.000 1.177 350 G CA -0.147 44.970 45.100 0.029 0.000 0.841 350 G HN 0.806 nan 8.290 nan 0.000 0.527 351 G N 0.093 108.965 108.800 0.120 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 0.636 120.966 120.400 -0.115 0.000 2.318 352 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 352 K C -0.320 176.107 176.600 -0.288 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 2.579 122.714 120.200 -0.107 0.000 2.145 353 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 353 E C -1.133 175.632 176.600 0.274 0.000 0.906 353 E CA -0.716 55.698 56.400 0.023 0.000 0.761 353 E CB 1.011 30.762 29.700 0.086 0.000 1.116 353 E HN 0.463 nan 8.360 nan 0.000 0.408 354 Y N 2.017 122.409 120.300 0.154 0.000 2.457 354 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 354 Y C -0.414 175.682 175.900 0.326 0.000 1.119 354 Y CA -1.629 56.590 58.100 0.199 0.000 1.143 354 Y CB 1.861 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 4.086 125.571 121.223 0.435 0.000 2.346 355 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 355 L C -0.959 175.980 176.870 0.116 0.000 1.006 355 L CA -0.892 54.112 54.840 0.274 0.000 0.817 355 L CB 1.651 43.788 42.059 0.130 0.000 1.272 355 L HN 0.594 nan 8.230 nan 0.000 0.421 356 M N 5.527 125.059 119.600 -0.114 0.000 2.327 356 M HA 0.518 4.998 4.480 -0.000 0.000 0.298 356 M C -1.643 174.443 176.300 -0.357 0.000 1.065 356 M CA -0.472 54.489 55.300 -0.565 0.000 0.916 356 M CB 1.829 33.429 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 -2.032 174.032 176.300 -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 32.119 30.300 -0.165 0.000 1.195 357 R HN 0.833 nan 8.270 nan 0.000 0.438 358 A N 3.948 126.510 122.820 -0.429 0.000 2.455 358 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 358 A C -1.530 175.811 177.584 -0.404 0.000 1.040 358 A CA -0.774 51.020 52.037 -0.404 0.000 0.697 358 A CB 1.167 19.897 19.000 -0.449 0.000 1.265 358 A HN 0.817 nan 8.150 nan 0.000 0.407 359 H N 0.911 120.006 119.070 0.042 0.000 2.731 359 H HA 0.844 5.400 4.556 -0.000 0.000 0.368 359 H C -0.830 174.472 175.328 -0.042 0.000 1.168 359 H CA -0.372 55.587 56.048 -0.148 0.000 1.181 359 H CB 1.763 31.453 29.762 -0.119 0.000 1.743 359 H HN 0.798 nan 8.280 nan 0.000 0.547 360 F N -1.559 118.431 119.950 0.067 0.000 3.215 360 F HA 0.739 5.266 4.527 -0.000 0.000 0.326 360 F C -0.377 175.403 175.800 -0.034 0.000 1.189 360 F CA -0.954 57.011 58.000 -0.059 0.000 0.905 360 F CB 0.909 39.771 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 -0.000 31.727 31.700 0.046 0.000 0.871 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.041 177.286 177.300 0.046 0.000 1.195 375 P CA -0.114 63.008 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 2.101 122.705 120.570 0.057 0.000 2.441 376 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 376 I C 0.199 176.340 176.117 0.041 0.000 1.049 376 I CA 0.164 61.509 61.300 0.075 0.000 1.381 376 I CB 0.521 38.585 38.000 0.106 0.000 1.409 376 I HN 0.449 nan 8.210 nan 0.000 0.523 377 S N 7.124 122.838 115.700 0.023 0.000 2.715 377 S HA 0.899 5.369 4.470 -0.000 0.000 0.307 377 S C -0.629 173.891 174.600 -0.133 0.000 1.119 377 S CA -0.418 57.748 58.200 -0.058 0.000 0.937 377 S CB 2.007 65.133 63.200 -0.122 0.000 1.150 377 S HN 0.822 nan 8.310 nan 0.000 0.521 378 V N -2.100 117.691 119.914 -0.205 0.000 3.147 378 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 378 V C -1.632 174.163 176.094 -0.497 0.000 1.302 378 V CA -1.071 61.042 62.300 -0.312 0.000 1.015 378 V CB 1.389 33.089 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 0.856 5.176 4.320 -0.000 0.000 0.251 379 K C -1.318 175.072 176.600 -0.350 0.000 0.934 379 K CA -0.488 55.487 56.287 -0.519 0.000 0.798 379 K CB 2.476 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 -0.591 119.239 119.950 -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 0.626 39.446 39.000 -0.299 0.000 1.578 380 F HN 0.576 nan 8.300 nan 0.000 0.500 381 E N -0.349 119.910 120.200 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 4.948 125.371 120.570 -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 1.773 39.500 38.000 -0.456 0.000 1.204 382 I HN 0.236 nan 8.210 nan 0.000 0.470 383 P HA 0.023 nan 4.420 nan 0.000 0.269 383 P C -0.692 176.666 177.300 0.097 0.000 1.215 383 P CA 0.314 63.346 63.100 -0.113 0.000 0.780 383 P CB 0.140 31.561 31.700 -0.465 0.000 0.898 384 Y N -0.724 119.722 120.300 0.242 0.000 2.983 384 Y HA -0.238 4.312 4.550 -0.000 0.000 0.185 384 Y C 0.023 176.074 175.900 0.251 0.000 1.476 384 Y CA -0.321 57.997 58.100 0.363 0.000 0.866 384 Y CB -1.737 36.874 38.460 0.252 0.000 1.331 384 Y HN 0.280 nan 8.280 nan 0.000 0.403 385 F N 0.215 120.232 119.950 0.112 0.000 2.703 385 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 385 F C -1.024 174.703 175.800 -0.121 0.000 1.126 385 F CA -0.807 57.153 58.000 -0.066 0.000 0.959 385 F CB 2.026 40.998 39.000 -0.047 0.000 1.297 385 F HN -0.116 nan 8.300 nan 0.000 0.441 386 T N 2.862 116.695 114.554 -1.203 0.000 3.160 386 T HA 0.161 4.511 4.350 -0.000 0.000 0.346 386 T C 0.579 174.789 174.700 -0.816 0.000 1.027 386 T CA -0.269 61.386 62.100 -0.742 0.000 1.287 386 T CB 1.124 69.673 68.868 -0.532 0.000 0.997 386 T HN 0.709 nan 8.240 nan 0.000 0.518 387 T N 1.954 116.206 114.554 -0.504 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 2.377 64.372 62.100 -0.175 0.000 1.152 387 T CB -0.216 68.700 68.868 0.081 0.000 0.859 387 T HN 0.740 nan 8.240 nan 0.000 0.452 388 S N 0.377 115.992 115.700 -0.141 0.000 2.353 388 S HA 0.021 4.491 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 1.945 60.100 58.200 -0.075 0.000 1.025 388 S CB -0.611 62.593 63.200 0.007 0.000 0.902 388 S HN 0.915 nan 8.310 nan 0.000 0.440 389 G N 0.367 109.046 108.800 -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 0.149 174.941 174.900 -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 0.755 176.764 176.117 -0.180 0.000 1.239 390 I CA 0.432 61.661 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 1.436 121.171 119.800 -0.107 0.000 2.353 391 Q HA 0.396 4.736 4.340 -0.000 0.000 0.275 391 Q C -1.588 174.441 176.000 0.049 0.000 1.029 391 Q CA -0.694 55.065 55.803 -0.074 0.000 0.848 391 Q CB 2.964 31.657 28.738 -0.075 0.000 1.390 391 Q HN 0.380 nan 8.270 nan 0.000 0.401 392 V N 2.807 122.837 119.914 0.194 0.000 2.583 392 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 392 V C 1.106 177.209 176.094 0.015 0.000 1.051 392 V CA 0.206 62.545 62.300 0.066 0.000 1.010 392 V CB 1.337 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 2.637 123.072 120.500 -0.108 0.000 2.075 393 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 393 R C -0.371 175.927 176.300 -0.003 0.000 1.118 393 R CA 0.856 56.883 56.100 -0.121 0.000 0.986 393 R CB 0.402 30.518 30.300 -0.307 0.000 0.884 393 R HN 0.835 nan 8.270 nan 0.000 0.439 394 Y N -2.808 117.519 120.300 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 -2.019 56.105 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 -0.192 nan 8.280 nan 0.000 0.459 395 L N 3.768 125.185 121.223 0.323 0.000 2.372 395 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 395 L C -1.074 175.915 176.870 0.198 0.000 0.989 395 L CA -0.802 54.191 54.840 0.255 0.000 0.841 395 L CB 1.197 43.355 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 0.679 4.999 4.320 -0.000 0.000 0.252 396 K C -0.945 175.706 176.600 0.087 0.000 0.977 396 K CA -0.436 55.912 56.287 0.102 0.000 0.900 396 K CB 1.750 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 2.624 123.226 120.570 0.053 0.000 2.534 397 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 397 I C -0.525 175.610 176.117 0.030 0.000 1.094 397 I CA -0.469 60.857 61.300 0.043 0.000 1.055 397 I CB 1.426 39.461 38.000 0.058 0.000 1.225 397 I HN 0.258 nan 8.210 nan 0.000 0.435 398 I N 4.956 125.538 120.570 0.020 0.000 2.439 398 I HA 0.487 4.657 4.170 -0.000 0.000 0.285 398 I C -0.528 175.598 176.117 0.015 0.000 1.021 398 I CA -0.347 60.963 61.300 0.017 0.000 1.091 398 I CB 2.098 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 5.281 125.497 120.200 0.027 0.000 2.369 399 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 399 E C 0.059 176.676 176.600 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 0.333 120.744 120.400 0.019 0.000 2.032 400 K HA -0.067 4.253 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 1.494 57.791 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 1.394 117.113 115.700 0.032 0.000 2.519 401 S HA 0.106 4.576 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 0.449 63.659 63.200 0.017 0.000 1.224 401 S HN 0.307 nan 8.310 nan 0.000 0.542 402 G N 3.258 112.112 108.800 0.091 0.000 2.686 402 G HA2 0.173 4.133 3.960 -0.000 0.000 0.280 402 G HA3 0.173 4.133 3.960 -0.000 0.000 0.280 402 G C -0.459 174.538 174.900 0.160 0.000 0.666 402 G CA 0.003 45.158 45.100 0.092 0.000 2.114 402 G HN 0.767 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 39.924 38.460 0.012 0.000 1.371 403 Y HN 0.504 nan 8.280 nan 0.000 0.564 404 Q N 1.661 121.224 119.800 -0.396 0.000 2.852 404 Q HA 0.938 5.278 4.340 -0.000 0.000 0.262 404 Q C -1.756 174.283 176.000 0.066 0.000 1.051 404 Q CA -1.046 54.630 55.803 -0.211 0.000 0.894 404 Q CB 2.456 30.974 28.738 -0.366 0.000 1.381 404 Q HN 0.780 nan 8.270 nan 0.000 0.501 405 A N -0.115 122.741 122.820 0.061 0.000 2.566 405 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 405 A C -1.650 176.010 177.584 0.128 0.000 1.071 405 A CA -0.905 51.221 52.037 0.149 0.000 0.658 405 A CB 1.186 20.279 19.000 0.154 0.000 1.285 405 A HN 0.640 nan 8.150 nan 0.000 0.427 406 I N 2.028 122.713 120.570 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 2.326 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 62.801 63.100 0.226 0.000 0.869 407 P CB 1.062 32.836 31.700 0.123 0.000 0.988 408 W N 2.512 123.638 121.300 -0.289 0.000 2.666 408 W HA 0.537 5.197 4.660 -0.000 0.000 0.334 408 W C -0.492 175.831 176.519 -0.326 0.000 1.051 408 W CA -0.786 56.331 57.345 -0.379 0.000 1.224 408 W CB 1.197 30.252 29.460 -0.676 0.000 1.405 408 W HN 0.043 nan 8.180 nan 0.000 0.513 409 V N 2.356 122.236 119.914 -0.056 0.000 3.158 409 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 409 V C -0.417 175.566 176.094 -0.184 0.000 1.148 409 V CA -1.519 60.669 62.300 -0.186 0.000 1.042 409 V CB 2.362 33.960 31.823 -0.376 0.000 1.101 409 V HN 0.531 nan 8.190 nan 0.000 0.448 410 R N 0.472 120.821 120.500 -0.251 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 -0.766 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 3.364 123.798 120.300 0.224 0.000 2.364 411 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 411 Y C 0.065 176.070 175.900 0.176 0.000 0.975 411 Y CA -1.065 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 2.151 122.884 120.570 0.272 0.000 2.692 412 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 412 I C -1.075 175.111 176.117 0.116 0.000 1.200 412 I CA -0.732 60.667 61.300 0.165 0.000 1.036 412 I CB 2.678 40.747 38.000 0.114 0.000 1.258 412 I HN 0.511 nan 8.210 nan 0.000 0.421 413 T N 4.960 119.547 114.554 0.056 0.000 3.064 413 T HA 0.390 4.740 4.350 -0.000 0.000 0.367 413 T C -0.237 174.356 174.700 -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 2.328 122.144 119.800 0.027 0.000 2.838 414 Q HA 0.689 5.029 4.340 -0.000 0.000 0.189 414 Q C 0.093 176.416 176.000 0.539 0.000 1.029 414 Q CA -1.203 54.751 55.803 0.252 0.000 0.919 414 Q CB 1.164 30.011 28.738 0.182 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 -0.479 108.257 108.800 -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 0.218 175.066 174.900 -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 0.525 120.911 120.400 -0.024 0.000 2.417 417 D HA -0.063 4.577 4.640 -0.000 0.000 0.240 417 D C -0.176 176.121 176.300 -0.006 0.000 1.062 417 D CA 0.206 54.197 54.000 -0.015 0.000 0.959 417 D CB -0.081 40.715 40.800 -0.008 0.000 0.877 417 D HN 0.315 nan 8.370 nan 0.000 0.528 418 Y N 2.216 122.417 120.300 -0.165 0.000 2.683 418 Y HA 0.015 4.565 4.550 -0.000 0.000 0.355 418 Y C 0.370 176.182 175.900 -0.147 0.000 1.199 418 Y CA 0.321 58.318 58.100 -0.172 0.000 1.654 418 Y CB -0.370 37.904 38.460 -0.310 0.000 1.361 418 Y HN -0.116 nan 8.280 nan 0.000 0.493 419 Q N 4.769 124.464 119.800 -0.175 0.000 2.342 419 Q HA 0.672 5.012 4.340 -0.000 0.000 0.267 419 Q C -1.315 174.597 176.000 -0.146 0.000 1.038 419 Q CA -0.894 54.839 55.803 -0.117 0.000 0.832 419 Q CB 2.517 31.209 28.738 -0.077 0.000 1.323 419 Q HN 0.536 nan 8.270 nan 0.000 0.448 420 L N 1.719 122.900 121.223 -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 53.953 54.840 -0.039 0.000 0.820 420 L CB 2.100 44.167 42.059 0.014 0.000 1.303 420 L HN 0.465 nan 8.230 nan 0.000 0.411 421 R N 0.583 121.091 120.500 0.013 0.000 2.608 421 R HA 0.787 5.127 4.340 -0.000 0.000 0.255 421 R C -0.939 175.389 176.300 0.048 0.000 1.086 421 R CA -0.659 55.457 56.100 0.027 0.000 1.125 421 R CB 1.649 31.955 30.300 0.011 0.000 1.193 421 R HN 0.535 nan 8.270 nan 0.000 0.553 422 T N 1.539 116.120 114.554 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 -0.792 61.334 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