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_P 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 0.202 52.132 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 0.451 116.054 115.700 -0.161 0.000 2.603 4 S HA 0.547 5.017 4.470 0.000 0.000 0.232 4 S C 0.282 174.868 174.600 -0.024 0.000 1.016 4 S CA 0.499 58.619 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 0.765 123.576 122.820 -0.014 0.000 2.599 5 A HA 0.696 5.016 4.320 0.000 0.000 0.294 5 A C -1.698 175.929 177.584 0.073 0.000 1.055 5 A CA -0.550 51.528 52.037 0.068 0.000 0.683 5 A CB 1.077 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 0.646 4.766 4.120 0.000 0.000 0.304 6 V C -1.268 174.845 176.094 0.031 0.000 1.071 6 V CA -0.506 61.834 62.300 0.066 0.000 0.894 6 V CB 1.249 33.058 31.823 -0.024 0.000 1.008 6 V HN 0.858 nan 8.190 nan 0.000 0.425 7 Y N 2.739 122.972 120.300 -0.112 0.000 2.753 7 Y HA 0.873 5.423 4.550 0.000 0.000 0.324 7 Y C -0.101 175.722 175.900 -0.128 0.000 1.147 7 Y CA -1.643 56.390 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 2.470 122.426 119.914 0.071 0.000 2.610 8 V HA 0.348 4.468 4.120 0.000 0.000 0.288 8 V C -0.848 175.239 176.094 -0.011 0.000 1.055 8 V CA -0.792 61.491 62.300 -0.028 0.000 0.902 8 V CB 1.103 32.846 31.823 -0.132 0.000 1.030 8 V HN 0.518 nan 8.190 nan 0.000 0.448 9 L N 3.225 124.455 121.223 0.012 0.000 2.298 9 L HA 0.786 5.126 4.340 0.000 0.000 0.268 9 L C -0.553 176.311 176.870 -0.008 0.000 1.010 9 L CA -0.810 54.048 54.840 0.030 0.000 0.812 9 L CB 1.980 44.086 42.059 0.078 0.000 1.331 9 L HN 0.707 nan 8.230 nan 0.000 0.450 10 D N 0.412 120.803 120.400 -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 53.311 54.000 -0.082 0.000 0.841 10 D CB 2.065 42.833 40.800 -0.053 0.000 1.223 10 D HN 0.290 nan 8.370 nan 0.000 0.470 11 L N 2.209 123.289 121.223 -0.238 0.000 2.403 11 L HA -0.388 3.952 4.340 0.000 0.000 0.237 11 L C 2.472 179.344 176.870 0.003 0.000 1.138 11 L CA 2.991 57.696 54.840 -0.225 0.000 0.841 11 L CB -1.775 40.188 42.059 -0.160 0.000 0.979 11 L HN 0.690 nan 8.230 nan 0.000 0.435 12 K N -0.431 119.970 120.400 0.002 0.000 2.207 12 K HA -0.225 4.095 4.320 0.000 0.000 0.208 12 K C 1.363 178.020 176.600 0.094 0.000 1.046 12 K CA 1.838 58.146 56.287 0.035 0.000 0.929 12 K CB -0.498 32.011 32.500 0.015 0.000 0.720 12 K HN 0.684 nan 8.250 nan 0.000 0.463 13 G N 0.279 109.170 108.800 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 -0.160 174.827 174.900 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 0.553 121.011 120.400 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 -0.493 55.842 56.287 0.079 0.000 0.916 14 K CB 1.593 34.129 32.500 0.060 0.000 1.041 14 K HN 0.466 nan 8.250 nan 0.000 0.455 15 V N 7.180 127.150 119.914 0.093 0.000 2.475 15 V HA -0.080 4.040 4.120 0.000 0.000 0.292 15 V C 0.843 176.994 176.094 0.095 0.000 1.003 15 V CA 0.126 62.498 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 0.803 nan 8.190 nan 0.000 0.476 16 L N 7.304 128.569 121.223 0.071 0.000 2.130 16 L HA 0.448 4.788 4.340 0.000 0.000 0.200 16 L C 0.490 177.394 176.870 0.057 0.000 1.075 16 L CA 1.464 56.331 54.840 0.044 0.000 0.768 16 L CB 0.374 42.420 42.059 -0.022 0.000 0.933 16 L HN 0.703 nan 8.230 nan 0.000 0.451 17 I N -0.457 120.111 120.570 -0.003 0.000 2.746 17 I HA 0.287 4.457 4.170 0.000 0.000 0.290 17 I C -1.526 174.509 176.117 -0.137 0.000 1.600 17 I CA -0.375 60.907 61.300 -0.030 0.000 1.019 17 I CB 1.275 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 4.891 124.078 119.300 -0.187 0.000 3.253 18 C HA 0.920 5.380 4.460 0.000 0.000 0.362 18 C C -1.410 173.413 174.990 -0.280 0.000 1.487 18 C CA -0.757 58.092 59.018 -0.281 0.000 1.179 18 C CB 1.959 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 1.494 121.851 120.500 -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 55.517 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 3.953 122.571 118.700 -0.138 0.000 2.527 20 N HA 0.139 4.879 4.740 0.000 0.000 0.236 20 N C -0.675 174.818 175.510 -0.029 0.000 0.999 20 N CA -0.064 52.956 53.050 -0.049 0.000 0.935 20 N CB 0.406 38.857 38.487 -0.061 0.000 1.132 20 N HN 0.572 nan 8.380 nan 0.000 0.511 21 Y N 1.908 122.185 120.300 -0.038 0.000 2.490 21 Y HA 0.231 4.781 4.550 0.000 0.000 0.281 21 Y C 1.509 177.389 175.900 -0.034 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 0.068 0.000 3.768 22 R HA 0.639 4.979 4.340 0.000 0.000 0.220 22 R C -0.848 175.472 176.300 0.034 0.000 1.021 22 R CA -0.254 55.832 56.100 -0.024 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 1.618 122.027 120.400 0.016 0.000 2.964 24 D HA 0.082 4.722 4.640 0.000 0.000 0.234 24 D C 1.033 177.346 176.300 0.021 0.000 1.223 24 D CA -0.660 53.349 54.000 0.014 0.000 0.889 24 D CB 2.456 43.252 40.800 -0.006 0.000 1.609 24 D HN 0.028 nan 8.370 nan 0.000 0.523 25 V N 1.497 121.426 119.914 0.025 0.000 3.415 25 V HA -0.239 3.881 4.120 0.000 0.000 0.273 25 V C 1.938 178.044 176.094 0.019 0.000 1.260 25 V CA 1.087 63.402 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 0.688 nan 8.190 nan 0.000 0.563 26 D N 1.089 121.509 120.400 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 -0.178 40.667 40.800 0.075 0.000 0.703 26 D HN 0.438 nan 8.370 nan 0.000 0.751 27 M N -0.174 119.458 119.600 0.053 0.000 2.168 27 M HA -0.277 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 57.260 55.300 0.042 0.000 1.070 27 M CB -0.340 32.279 32.600 0.031 0.000 1.332 27 M HN 0.109 nan 8.290 nan 0.000 0.399 28 S N -0.983 114.688 115.700 -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 0.082 58.173 58.200 -0.181 0.000 1.696 28 S CB -0.185 62.908 63.200 -0.179 0.000 0.580 28 S HN 0.292 nan 8.310 nan 0.000 0.407 29 E N 0.654 120.550 120.200 -0.508 0.000 2.816 29 E HA -0.288 4.062 4.350 0.000 0.000 0.235 29 E C 1.699 178.231 176.600 -0.113 0.000 0.972 29 E CA 1.748 57.907 56.400 -0.402 0.000 1.534 29 E CB -1.485 28.163 29.700 -0.086 0.000 1.465 29 E HN 0.308 nan 8.360 nan 0.000 0.464 30 V N 0.659 120.537 119.914 -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 65.273 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 -0.900 119.283 120.200 -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 1.946 58.375 56.400 0.047 0.000 0.801 31 E CB -0.327 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 -1.069 118.008 119.070 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 0.381 56.413 56.048 -0.027 0.000 1.305 32 H CB -0.127 29.593 29.762 -0.070 0.000 1.386 32 H HN 0.193 nan 8.280 nan 0.000 0.551 33 F N 1.772 121.639 119.950 -0.139 0.000 2.153 33 F HA -0.459 4.068 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 2.066 59.875 58.000 -0.318 0.000 1.248 33 F CB -0.704 38.173 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 -0.249 4.231 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 2.901 58.030 55.300 -0.285 0.000 1.068 34 M CB -2.023 30.581 32.600 0.007 0.000 1.258 34 M HN 0.114 nan 8.290 nan 0.000 0.471 35 P HA -0.229 nan 4.420 nan 0.000 0.218 35 P C 1.792 178.978 177.300 -0.190 0.000 1.165 35 P CA 2.071 65.094 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 -1.974 118.458 120.570 -0.229 0.000 2.091 36 I HA -0.275 3.895 4.170 0.000 0.000 0.239 36 I C 2.347 178.270 176.117 -0.324 0.000 1.061 36 I CA 1.186 62.337 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 0.826 121.723 121.223 -0.543 0.000 1.978 37 L HA -0.349 3.991 4.340 0.000 0.000 0.235 37 L C 2.597 179.259 176.870 -0.348 0.000 1.094 37 L CA 2.304 56.788 54.840 -0.593 0.000 0.814 37 L CB -0.672 40.826 42.059 -0.936 0.000 0.911 37 L HN 0.166 nan 8.230 nan 0.000 0.442 38 M N -0.936 118.483 119.600 -0.302 0.000 2.405 38 M HA -0.368 4.112 4.480 0.000 0.000 0.256 38 M C 2.162 178.386 176.300 -0.127 0.000 1.067 38 M CA 2.578 57.769 55.300 -0.182 0.000 1.073 38 M CB -0.825 31.691 32.600 -0.140 0.000 1.273 38 M HN 0.391 nan 8.290 nan 0.000 0.443 39 E N -0.164 119.966 120.200 -0.116 0.000 2.086 39 E HA -0.223 4.127 4.350 0.000 0.000 0.200 39 E C 1.885 178.448 176.600 -0.062 0.000 1.012 39 E CA 1.147 57.503 56.400 -0.073 0.000 0.812 39 E CB -0.103 29.553 29.700 -0.072 0.000 0.743 39 E HN 0.291 nan 8.360 nan 0.000 0.453 40 K N 0.524 120.871 120.400 -0.088 0.000 2.515 40 K HA -0.128 4.192 4.320 0.000 0.000 0.196 40 K C 1.621 178.197 176.600 -0.040 0.000 1.038 40 K CA 0.609 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 1.132 121.325 120.200 -0.011 0.000 2.106 42 E HA -0.145 4.205 4.350 0.000 0.000 0.192 42 E C 1.258 177.878 176.600 0.033 0.000 0.984 42 E CA 0.932 57.347 56.400 0.026 0.000 0.806 42 E CB -0.048 29.677 29.700 0.042 0.000 0.750 42 E HN 0.395 nan 8.360 nan 0.000 0.458 43 E N -0.370 119.840 120.200 0.017 0.000 2.502 43 E HA 0.079 4.429 4.350 0.000 0.000 0.194 43 E C 1.176 177.789 176.600 0.023 0.000 1.062 43 E CA 0.339 56.752 56.400 0.021 0.000 0.867 43 E CB 0.051 29.757 29.700 0.011 0.000 0.888 43 E HN 0.343 nan 8.360 nan 0.000 0.510 44 G N 1.698 110.510 108.800 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 0.753 175.670 174.900 0.029 0.000 1.033 44 G CA 0.685 45.800 45.100 0.024 0.000 0.633 44 G HN 0.198 nan 8.290 nan 0.000 0.537 45 M N 1.215 120.830 119.600 0.025 0.000 3.763 45 M HA 0.300 4.780 4.480 0.000 0.000 0.183 45 M C 0.782 177.106 176.300 0.039 0.000 1.544 45 M CA -0.212 55.106 55.300 0.029 0.000 1.722 45 M CB -0.947 31.666 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 0.195 4.535 4.340 0.000 0.000 0.286 46 L C 0.033 176.986 176.870 0.138 0.000 1.106 46 L CA 0.037 54.931 54.840 0.089 0.000 0.859 46 L CB 0.379 42.493 42.059 0.091 0.000 1.223 46 L HN 0.356 nan 8.230 nan 0.000 0.446 47 S N 5.351 121.148 115.700 0.163 0.000 2.482 47 S HA 0.551 5.021 4.470 0.000 0.000 0.303 47 S C -1.990 172.771 174.600 0.269 0.000 1.091 47 S CA -1.375 56.921 58.200 0.159 0.000 1.057 47 S CB 1.890 65.149 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 -0.691 176.661 177.300 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 0.111 120.812 120.570 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 -1.256 60.193 61.300 0.248 0.000 1.103 49 I CB 0.975 39.052 38.000 0.128 0.000 1.209 49 I HN -0.216 nan 8.210 nan 0.000 0.484 50 L N 4.090 125.518 121.223 0.342 0.000 2.399 50 L HA 0.804 5.144 4.340 0.000 0.000 0.265 50 L C 0.674 177.672 176.870 0.213 0.000 1.089 50 L CA -0.163 54.790 54.840 0.189 0.000 0.802 50 L CB 1.262 43.322 42.059 0.002 0.000 1.180 50 L HN 0.647 nan 8.230 nan 0.000 0.454 51 A N 0.766 123.652 122.820 0.110 0.000 2.342 51 A HA 0.671 4.991 4.320 0.000 0.000 0.323 51 A C -1.170 176.506 177.584 0.153 0.000 1.125 51 A CA -0.312 51.819 52.037 0.157 0.000 0.785 51 A CB 0.698 19.759 19.000 0.102 0.000 1.221 51 A HN 0.740 nan 8.150 nan 0.000 0.463 52 H N 1.442 120.599 119.070 0.144 0.000 3.277 52 H HA 0.383 4.939 4.556 0.000 0.000 0.329 52 H C 0.787 176.216 175.328 0.167 0.000 1.034 52 H CA 0.317 56.450 56.048 0.140 0.000 1.530 52 H CB 0.863 30.736 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 -0.032 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 -3.047 105.849 108.800 0.158 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 45.308 45.100 0.133 0.000 0.706 54 G HN 1.589 nan 8.290 nan 0.000 0.499 55 V N 0.290 120.349 119.914 0.242 0.000 2.482 55 V HA 0.700 4.820 4.120 0.000 0.000 0.295 55 V C 0.122 176.429 176.094 0.356 0.000 1.026 55 V CA -1.145 61.295 62.300 0.234 0.000 0.856 55 V CB 1.584 33.573 31.823 0.277 0.000 1.001 55 V HN 0.371 nan 8.190 nan 0.000 0.424 56 R N 3.578 124.198 120.500 0.200 0.000 2.536 56 R HA 0.767 5.107 4.340 0.000 0.000 0.279 56 R C -1.260 175.185 176.300 0.242 0.000 1.001 56 R CA -0.470 55.818 56.100 0.314 0.000 1.027 56 R CB 0.780 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 1.385 121.438 119.950 0.173 0.000 2.499 57 F HA 0.450 4.977 4.527 0.000 0.000 0.333 57 F C -0.567 175.399 175.800 0.277 0.000 1.138 57 F CA -0.895 57.234 58.000 0.214 0.000 0.945 57 F CB 1.370 40.569 39.000 0.332 0.000 1.181 57 F HN 0.183 nan 8.300 nan 0.000 0.435 58 M N 5.262 125.033 119.600 0.285 0.000 2.180 58 M HA 0.414 4.894 4.480 0.000 0.000 0.350 58 M C -0.835 175.481 176.300 0.025 0.000 1.125 58 M CA -0.294 55.108 55.300 0.171 0.000 1.031 58 M CB 0.968 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 -1.320 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 0.029 120.782 120.570 0.305 0.000 2.649 60 I HA 0.444 4.614 4.170 0.000 0.000 0.289 60 I C -1.204 175.213 176.117 0.499 0.000 1.222 60 I CA -0.942 60.503 61.300 0.242 0.000 1.046 60 I CB 2.349 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 -1.531 175.239 176.600 0.283 0.000 1.009 61 K CA -0.383 56.205 56.287 0.503 0.000 0.888 61 K CB 1.056 33.900 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 -0.705 174.614 175.328 -0.015 0.000 1.150 62 H CA -0.546 55.512 56.048 0.017 0.000 1.174 62 H CB 0.989 30.729 29.762 -0.036 0.000 1.684 62 H HN 0.682 nan 8.280 nan 0.000 0.538 63 N N 4.301 122.880 118.700 -0.200 0.000 1.529 63 N HA -0.301 4.439 4.740 0.000 0.000 0.348 63 N C 0.249 175.742 175.510 -0.028 0.000 1.255 63 N CA 1.215 54.214 53.050 -0.085 0.000 0.817 63 N CB -0.262 38.197 38.487 -0.048 0.000 1.063 63 N HN 0.806 nan 8.380 nan 0.000 0.513 64 N N 0.331 118.977 118.700 -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 -0.663 176.177 176.870 -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 43.405 42.059 -0.058 0.000 1.248 65 L HN -0.052 nan 8.230 nan 0.000 0.404 66 Y N 3.281 123.586 120.300 0.010 0.000 2.316 66 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 66 Y C -0.083 175.801 175.900 -0.027 0.000 1.083 66 Y CA -0.695 57.419 58.100 0.025 0.000 1.206 66 Y CB 1.697 40.158 38.460 0.001 0.000 1.195 66 Y HN 0.360 nan 8.280 nan 0.000 0.497 67 L N 4.778 126.114 121.223 0.188 0.000 2.322 67 L HA 0.719 5.059 4.340 0.000 0.000 0.281 67 L C -1.067 175.809 176.870 0.011 0.000 1.014 67 L CA -0.687 54.175 54.840 0.037 0.000 0.815 67 L CB 1.486 43.532 42.059 -0.022 0.000 1.247 67 L HN 0.398 nan 8.230 nan 0.000 0.421 68 V N 3.219 123.099 119.914 -0.056 0.000 3.049 68 V HA 0.940 5.060 4.120 0.000 0.000 0.309 68 V C -0.436 175.619 176.094 -0.065 0.000 1.148 68 V CA -0.517 61.730 62.300 -0.087 0.000 0.990 68 V CB 1.628 33.277 31.823 -0.289 0.000 1.039 68 V HN 0.946 nan 8.190 nan 0.000 0.430 69 A N 1.504 124.274 122.820 -0.083 0.000 2.386 69 A HA 1.005 5.325 4.320 0.000 0.000 0.308 69 A C -0.415 177.075 177.584 -0.156 0.000 1.128 69 A CA -0.613 51.374 52.037 -0.083 0.000 0.789 69 A CB 2.019 20.964 19.000 -0.091 0.000 1.325 69 A HN 0.799 nan 8.150 nan 0.000 0.437 70 T N 0.676 115.141 114.554 -0.148 0.000 2.916 70 T HA 0.720 5.070 4.350 0.000 0.000 0.305 70 T C -0.750 173.855 174.700 -0.159 0.000 1.119 70 T CA -0.171 61.774 62.100 -0.259 0.000 1.008 70 T CB 1.493 70.204 68.868 -0.260 0.000 1.129 70 T HN 1.574 nan 8.240 nan 0.000 0.480 71 S N 1.040 116.649 115.700 -0.152 0.000 2.543 71 S HA 0.508 4.978 4.470 0.000 0.000 0.274 71 S C 0.014 174.582 174.600 -0.052 0.000 1.149 71 S CA -0.780 57.365 58.200 -0.092 0.000 0.866 71 S CB 2.128 65.286 63.200 -0.070 0.000 1.111 71 S HN 0.734 nan 8.310 nan 0.000 0.457 72 K N 1.679 122.058 120.400 -0.035 0.000 2.244 72 K HA 0.304 4.624 4.320 0.000 0.000 0.200 72 K C 0.599 177.205 176.600 0.011 0.000 1.052 72 K CA 0.137 56.425 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 1.151 121.548 120.400 -0.005 0.000 2.273 73 K HA 0.038 4.358 4.320 0.000 0.000 0.240 73 K C 0.030 176.633 176.600 0.005 0.000 1.056 73 K CA -0.517 55.772 56.287 0.004 0.000 0.910 73 K CB 0.264 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 1.013 119.720 118.700 0.011 0.000 2.448 74 N HA 0.067 4.807 4.740 0.000 0.000 0.250 74 N C -1.009 174.502 175.510 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 2.725 125.542 122.820 -0.004 0.000 2.346 75 A HA 0.180 4.500 4.320 0.000 0.000 0.252 75 A C 0.596 178.176 177.584 -0.007 0.000 1.089 75 A CA -0.414 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 2.068 121.362 119.300 -0.011 0.000 2.534 76 C HA 0.325 4.785 4.460 0.000 0.000 0.435 76 C C 1.968 176.965 174.990 0.012 0.000 1.329 76 C CA -0.427 58.591 59.018 -0.001 0.000 1.675 76 C CB -2.589 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 2.585 122.506 119.914 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 65.268 62.300 0.027 0.000 1.105 77 V CB -1.684 30.084 31.823 -0.092 0.000 0.785 77 V HN 0.796 nan 8.190 nan 0.000 0.479 78 S N 0.781 116.468 115.700 -0.021 0.000 2.457 78 S HA -0.352 4.118 4.470 0.000 0.000 0.269 78 S C 1.612 176.264 174.600 0.087 0.000 1.139 78 S CA 2.511 60.711 58.200 0.000 0.000 1.176 78 S CB -1.143 62.050 63.200 -0.013 0.000 1.088 78 S HN 0.522 nan 8.310 nan 0.000 0.443 79 L N 1.290 122.562 121.223 0.081 0.000 1.908 79 L HA -0.153 4.187 4.340 0.000 0.000 0.227 79 L C 2.601 179.587 176.870 0.193 0.000 1.087 79 L CA 1.806 56.710 54.840 0.106 0.000 0.797 79 L CB -1.290 40.806 42.059 0.061 0.000 0.893 79 L HN 0.254 nan 8.230 nan 0.000 0.432 80 V N -0.204 119.824 119.914 0.190 0.000 2.258 80 V HA -0.427 3.693 4.120 0.000 0.000 0.259 80 V C 2.217 178.419 176.094 0.181 0.000 1.076 80 V CA 2.630 65.052 62.300 0.204 0.000 1.084 80 V CB -0.985 30.937 31.823 0.166 0.000 0.706 80 V HN 0.263 nan 8.190 nan 0.000 0.461 81 F N 0.447 120.405 119.950 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 2.150 60.154 58.000 0.005 0.000 1.199 81 F CB -1.132 37.854 39.000 -0.024 0.000 0.968 81 F HN 0.133 nan 8.300 nan 0.000 0.478 82 S N -0.089 115.766 115.700 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 1.636 59.953 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 2.706 122.681 119.950 0.042 0.000 2.024 83 F HA -0.192 4.335 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 1.945 59.943 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 -0.878 120.098 121.223 -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 2.469 56.985 54.840 -0.539 0.000 0.802 84 L CB -1.474 40.335 42.059 -0.417 0.000 0.905 84 L HN 0.324 nan 8.230 nan 0.000 0.441 85 Y N 0.707 120.912 120.300 -0.158 0.000 2.096 85 Y HA -0.375 4.175 4.550 0.000 0.000 0.278 85 Y C 2.773 178.642 175.900 -0.051 0.000 1.192 85 Y CA 1.863 59.921 58.100 -0.070 0.000 1.143 85 Y CB -0.060 38.391 38.460 -0.016 0.000 0.963 85 Y HN 0.067 nan 8.280 nan 0.000 0.505 86 K N -0.165 120.361 120.400 0.210 0.000 2.044 86 K HA -0.201 4.119 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 1.461 121.337 119.914 -0.064 0.000 2.250 87 V HA -0.310 3.810 4.120 0.000 0.000 0.253 87 V C 2.590 178.587 176.094 -0.162 0.000 1.065 87 V CA 2.021 64.225 62.300 -0.161 0.000 1.039 87 V CB -0.825 30.877 31.823 -0.203 0.000 0.647 87 V HN 0.007 nan 8.190 nan 0.000 0.446 88 V N -0.606 119.211 119.914 -0.161 0.000 2.214 88 V HA -0.411 3.709 4.120 0.000 0.000 0.247 88 V C 2.434 178.415 176.094 -0.189 0.000 1.051 88 V CA 2.627 64.804 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 -0.217 119.477 119.800 -0.177 0.000 2.094 89 Q HA -0.303 4.037 4.340 0.000 0.000 0.217 89 Q C 1.901 177.783 176.000 -0.197 0.000 1.046 89 Q CA 3.233 58.973 55.803 -0.105 0.000 0.911 89 Q CB -1.156 27.575 28.738 -0.012 0.000 1.038 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 V N -0.171 119.577 119.914 -0.277 0.000 2.214 90 V HA -0.302 3.818 4.120 0.000 0.000 0.247 90 V C 2.076 177.878 176.094 -0.487 0.000 1.051 90 V CA 2.312 64.351 62.300 -0.434 0.000 1.003 90 V CB -0.935 30.562 31.823 -0.544 0.000 0.635 90 V HN 0.370 nan 8.190 nan 0.000 0.447 91 F N 1.703 121.464 119.950 -0.315 0.000 2.015 91 F HA -0.285 4.242 4.527 0.000 0.000 0.297 91 F C 2.950 178.214 175.800 -0.892 0.000 1.141 91 F CA 2.083 59.744 58.000 -0.564 0.000 1.192 91 F CB -1.664 37.180 39.000 -0.259 0.000 0.957 91 F HN 0.272 nan 8.300 nan 0.000 0.491 92 S N -0.607 114.919 115.700 -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 1.819 59.883 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 0.634 nan 8.310 nan 0.000 0.475 93 E N 0.020 120.044 120.200 -0.293 0.000 2.076 93 E HA -0.057 4.293 4.350 0.000 0.000 0.190 93 E C 1.786 178.264 176.600 -0.203 0.000 0.979 93 E CA 0.709 56.965 56.400 -0.240 0.000 0.807 93 E CB -0.215 29.305 29.700 -0.301 0.000 0.761 93 E HN 0.789 nan 8.360 nan 0.000 0.454 94 Y N -0.646 119.419 120.300 -0.392 0.000 2.274 94 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 94 Y C 0.216 176.061 175.900 -0.091 0.000 1.145 94 Y CA 0.277 58.212 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 -3.478 116.613 119.950 0.234 0.000 2.619 95 F HA 0.471 4.998 4.527 0.000 0.000 0.308 95 F C 0.245 176.108 175.800 0.105 0.000 1.097 95 F CA -2.123 55.962 58.000 0.141 0.000 0.953 95 F CB 0.968 40.039 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 -0.150 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 -0.326 120.017 120.200 0.239 0.000 2.343 97 E HA 0.245 4.595 4.350 0.000 0.000 0.270 97 E C -0.948 175.813 176.600 0.267 0.000 0.895 97 E CA -0.973 55.555 56.400 0.214 0.000 0.767 97 E CB 1.457 31.248 29.700 0.151 0.000 1.248 97 E HN -0.033 nan 8.360 nan 0.000 0.440 98 L N 1.558 122.912 121.223 0.219 0.000 2.452 98 L HA 0.418 4.758 4.340 0.000 0.000 0.267 98 L C 0.185 177.117 176.870 0.103 0.000 1.188 98 L CA 0.820 55.754 54.840 0.156 0.000 0.821 98 L CB -0.407 41.665 42.059 0.021 0.000 1.102 98 L HN 0.790 nan 8.230 nan 0.000 0.470 99 E N -0.325 119.879 120.200 0.005 0.000 2.500 99 E HA -0.001 4.349 4.350 0.000 0.000 0.288 99 E C 0.009 176.556 176.600 -0.088 0.000 1.147 99 E CA -0.381 56.005 56.400 -0.023 0.000 0.916 99 E CB 1.164 30.862 29.700 -0.004 0.000 1.181 99 E HN 0.669 nan 8.360 nan 0.000 0.433 100 E N 1.890 122.040 120.200 -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 -0.218 119.939 120.200 -0.072 0.000 2.119 101 E HA -0.336 4.014 4.350 0.000 0.000 0.221 101 E C 2.065 178.588 176.600 -0.129 0.000 1.062 101 E CA 2.474 58.834 56.400 -0.067 0.000 0.894 101 E CB -0.273 29.401 29.700 -0.043 0.000 0.785 101 E HN 0.269 nan 8.360 nan 0.000 0.472 102 S N 0.454 116.048 115.700 -0.176 0.000 2.389 102 S HA -0.256 4.214 4.470 0.000 0.000 0.229 102 S C 2.029 176.328 174.600 -0.501 0.000 1.048 102 S CA 1.885 59.872 58.200 -0.355 0.000 1.117 102 S CB -0.613 62.383 63.200 -0.340 0.000 1.020 102 S HN 0.344 nan 8.310 nan 0.000 0.430 103 I N 1.212 121.499 120.570 -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 1.600 62.545 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 1.779 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 -0.804 119.630 120.400 0.056 0.000 2.429 105 D HA -0.010 4.630 4.640 0.000 0.000 0.242 105 D C 0.660 177.059 176.300 0.165 0.000 1.076 105 D CA 0.659 54.726 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 1.128 119.791 118.700 -0.063 0.000 2.617 106 N HA -0.041 4.699 4.740 0.000 0.000 0.198 106 N C 1.244 176.792 175.510 0.065 0.000 1.317 106 N CA -0.009 53.017 53.050 -0.039 0.000 0.892 106 N CB -0.331 38.031 38.487 -0.208 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.450 107 F N 1.307 121.260 119.950 0.005 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 1.583 59.653 58.000 0.117 0.000 1.258 107 F CB -1.200 37.887 39.000 0.146 0.000 0.927 107 F HN -0.111 nan 8.300 nan 0.000 0.535 108 V N 1.759 121.931 119.914 0.430 0.000 2.238 108 V HA -0.419 3.701 4.120 0.000 0.000 0.253 108 V C 2.296 178.556 176.094 0.277 0.000 1.050 108 V CA 2.777 65.248 62.300 0.285 0.000 1.045 108 V CB -1.356 30.547 31.823 0.135 0.000 0.670 108 V HN 0.545 nan 8.190 nan 0.000 0.469 109 I N -0.715 119.956 120.570 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 2.383 63.769 61.300 0.142 0.000 1.326 109 I CB -0.886 37.147 38.000 0.054 0.000 1.028 109 I HN 0.288 nan 8.210 nan 0.000 0.412 110 I N 0.186 120.908 120.570 0.254 0.000 2.118 110 I HA -0.335 3.835 4.170 0.000 0.000 0.241 110 I C 2.757 178.989 176.117 0.192 0.000 1.070 110 I CA 2.082 63.548 61.300 0.277 0.000 1.327 110 I CB -0.698 37.333 38.000 0.051 0.000 1.034 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 Y N 0.985 121.368 120.300 0.139 0.000 2.139 111 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 111 Y C 2.627 178.592 175.900 0.108 0.000 1.179 111 Y CA 1.889 60.053 58.100 0.107 0.000 1.161 111 Y CB -0.402 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 0.078 120.438 120.200 0.266 0.000 1.996 112 E HA -0.219 4.131 4.350 0.000 0.000 0.197 112 E C 2.219 178.927 176.600 0.179 0.000 1.002 112 E CA 1.290 57.804 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 0.852 122.188 121.223 0.190 0.000 2.056 113 L HA -0.363 3.977 4.340 0.000 0.000 0.237 113 L C 2.718 179.678 176.870 0.151 0.000 1.106 113 L CA 1.504 56.444 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 -0.823 41.361 42.059 0.208 0.000 0.898 114 L HN 0.399 nan 8.230 nan 0.000 0.440 115 D N -0.618 119.894 120.400 0.186 0.000 2.133 115 D HA -0.208 4.432 4.640 0.000 0.000 0.192 115 D C 2.059 178.448 176.300 0.149 0.000 1.001 115 D CA 1.397 55.485 54.000 0.147 0.000 0.844 115 D CB -0.025 40.832 40.800 0.096 0.000 0.944 115 D HN 0.323 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 -0.211 121.033 121.223 0.034 0.000 2.131 117 L HA 0.083 4.423 4.340 0.000 0.000 0.206 117 L C 1.571 178.373 176.870 -0.113 0.000 1.087 117 L CA 0.702 55.527 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 -2.574 117.029 119.600 0.005 0.000 3.008 118 M HA 0.490 4.970 4.480 0.000 0.000 0.271 118 M C -2.228 174.190 176.300 0.196 0.000 1.265 118 M CA -0.765 54.501 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 0.227 120.746 120.400 0.198 0.000 2.927 119 D HA 0.385 5.025 4.640 0.000 0.000 0.219 119 D C -0.518 176.056 176.300 0.456 0.000 1.248 119 D CA 0.037 54.261 54.000 0.374 0.000 0.861 119 D CB 1.754 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 0.339 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 2.908 61.057 58.000 0.248 0.000 1.024 120 F CB -0.837 38.284 39.000 0.202 0.000 1.278 120 F HN 0.708 nan 8.300 nan 0.000 0.433 121 G N -1.695 107.116 108.800 0.018 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 0.020 174.772 174.900 -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 3.433 123.714 120.300 -0.031 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 0.134 58.202 58.100 -0.054 0.000 1.604 122 Y CB 0.047 38.517 38.460 0.018 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 -1.149 176.049 177.300 -0.171 0.000 1.386 123 P CA -0.505 62.420 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 1.899 121.636 119.800 -0.105 0.000 2.244 124 Q HA 0.081 4.421 4.340 0.000 0.000 0.276 124 Q C 0.457 176.364 176.000 -0.156 0.000 1.122 124 Q CA 0.134 55.876 55.803 -0.101 0.000 0.920 124 Q CB -0.437 28.243 28.738 -0.097 0.000 1.186 124 Q HN 0.392 nan 8.270 nan 0.000 0.393 125 T N 2.680 117.148 114.554 -0.142 0.000 2.708 125 T HA -0.121 4.229 4.350 0.000 0.000 0.293 125 T C -0.026 174.580 174.700 -0.156 0.000 1.009 125 T CA 0.631 62.645 62.100 -0.144 0.000 1.158 125 T CB 0.087 68.894 68.868 -0.102 0.000 1.078 125 T HN 0.680 nan 8.240 nan 0.000 0.465 126 T N 2.974 117.447 114.554 -0.135 0.000 3.393 126 T HA 0.432 4.782 4.350 0.000 0.000 0.359 126 T C -1.408 173.236 174.700 -0.094 0.000 1.380 126 T CA -0.880 61.148 62.100 -0.120 0.000 1.132 126 T CB 1.883 70.676 68.868 -0.126 0.000 1.284 126 T HN 0.702 nan 8.240 nan 0.000 0.477 127 D N 0.653 120.999 120.400 -0.090 0.000 2.661 127 D HA 0.424 5.064 4.640 0.000 0.000 0.228 127 D C 1.350 177.586 176.300 -0.106 0.000 1.210 127 D CA -0.190 53.756 54.000 -0.089 0.000 0.826 127 D CB 2.425 43.187 40.800 -0.063 0.000 1.542 127 D HN 0.482 nan 8.370 nan 0.000 0.447 128 S N 3.384 118.994 115.700 -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 1.298 59.379 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 1.998 178.609 176.600 0.017 0.000 1.048 129 K CA 1.763 58.040 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 1.172 121.745 120.570 0.005 0.000 3.387 130 I HA -0.186 3.984 4.170 0.000 0.000 0.298 130 I C 1.558 177.715 176.117 0.067 0.000 1.311 130 I CA 0.412 61.730 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 -0.270 121.002 121.223 0.082 0.000 2.598 131 L HA 0.009 4.349 4.340 0.000 0.000 0.205 131 L C 2.166 179.164 176.870 0.214 0.000 1.054 131 L CA 0.593 55.522 54.840 0.148 0.000 0.934 131 L CB -0.302 41.788 42.059 0.053 0.000 1.704 131 L HN 0.216 nan 8.230 nan 0.000 0.491 132 Q N 0.773 120.670 119.800 0.162 0.000 2.490 132 Q HA -0.316 4.024 4.340 0.000 0.000 0.218 132 Q C 1.166 177.248 176.000 0.136 0.000 0.995 132 Q CA 2.274 58.188 55.803 0.185 0.000 0.920 132 Q CB -0.841 27.986 28.738 0.148 0.000 0.925 132 Q HN 0.835 nan 8.270 nan 0.000 0.469 133 E N -0.223 120.056 120.200 0.131 0.000 2.190 133 E HA -0.060 4.290 4.350 0.000 0.000 0.191 133 E C 1.203 177.782 176.600 -0.035 0.000 0.978 133 E CA 0.323 56.741 56.400 0.031 0.000 0.839 133 E CB -0.290 29.409 29.700 -0.001 0.000 0.787 133 E HN 0.388 nan 8.360 nan 0.000 0.473 134 F N 1.803 121.776 119.950 0.040 0.000 2.710 134 F HA 0.171 4.698 4.527 0.000 0.000 0.298 134 F C 0.761 176.589 175.800 0.048 0.000 1.137 134 F CA -0.192 57.831 58.000 0.039 0.000 1.444 134 F CB 0.163 39.186 39.000 0.039 0.000 1.111 134 F HN 0.047 nan 8.300 nan 0.000 0.580 135 I N -2.918 117.768 120.570 0.194 0.000 2.331 135 I HA 0.344 4.514 4.170 0.000 0.000 0.292 135 I C 0.965 177.118 176.117 0.059 0.000 0.998 135 I CA -0.421 60.958 61.300 0.133 0.000 1.267 135 I CB 0.365 38.450 38.000 0.143 0.000 1.386 135 I HN -0.173 nan 8.210 nan 0.000 0.476 136 T N 3.596 118.177 114.554 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 1.720 63.829 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 -0.016 120.105 120.200 -0.132 0.000 2.390 138 E HA 0.429 4.779 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 1.807 110.426 108.800 -0.301 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 -1.013 173.719 174.900 -0.281 0.000 1.240 139 G CA -0.554 44.356 45.100 -0.316 0.000 1.002 139 G HN 0.596 nan 8.290 nan 0.000 0.493 140 H N 0.626 119.729 119.070 0.056 0.000 2.517 140 H HA 0.303 4.859 4.556 0.000 0.000 0.317 140 H C 0.182 175.574 175.328 0.106 0.000 1.080 140 H CA -0.177 55.904 56.048 0.055 0.000 1.301 140 H CB 1.505 31.271 29.762 0.007 0.000 1.425 140 H HN 0.350 nan 8.280 nan 0.000 0.471 141 K N 1.873 122.427 120.400 0.256 0.000 2.318 141 K HA 0.554 4.874 4.320 0.000 0.000 0.243 141 K C -0.092 176.612 176.600 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 0.376 nan 8.250 nan 0.000 0.506 142 L N 1.925 123.242 121.223 0.157 0.000 2.408 142 L HA 0.084 4.424 4.340 0.000 0.000 0.260 142 L C -0.954 175.966 176.870 0.084 0.000 1.305 142 L CA -0.385 54.511 54.840 0.093 0.000 0.850 142 L CB 1.214 43.307 42.059 0.057 0.000 1.004 142 L HN 0.713 nan 8.230 nan 0.000 0.506 143 E N 0.644 120.885 120.200 0.069 0.000 2.313 143 E HA 0.679 5.029 4.350 0.000 0.000 0.276 143 E C -0.780 175.839 176.600 0.031 0.000 1.031 143 E CA -0.261 56.168 56.400 0.049 0.000 0.857 143 E CB 1.845 31.567 29.700 0.038 0.000 1.040 143 E HN 0.196 nan 8.360 nan 0.000 0.408 144 T N 1.313 115.881 114.554 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 1.795 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 -1.344 114.323 115.700 -0.055 0.000 2.025 158 S HA -0.323 4.147 4.470 0.000 0.000 0.231 158 S C 0.644 175.065 174.600 -0.298 0.000 1.075 158 S CA 2.412 60.499 58.200 -0.187 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 1.972 123.258 121.300 -0.023 0.000 2.800 159 W HA 0.251 4.911 4.660 0.000 0.000 0.249 159 W C 1.188 177.671 176.519 -0.059 0.000 1.294 159 W CA 0.270 57.596 57.345 -0.032 0.000 1.402 159 W CB 0.252 29.696 29.460 -0.027 0.000 1.126 159 W HN 0.156 nan 8.180 nan 0.000 0.652 160 R N 1.237 121.793 120.500 0.093 0.000 2.388 160 R HA 0.241 4.581 4.340 0.000 0.000 0.314 160 R C 0.531 176.827 176.300 -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 31.177 30.300 -0.002 0.000 1.168 160 R HN -0.070 nan 8.270 nan 0.000 0.472 161 S N 2.426 118.119 115.700 -0.012 0.000 2.647 161 S HA 0.074 4.544 4.470 0.000 0.000 0.251 161 S C 0.292 174.882 174.600 -0.017 0.000 1.320 161 S CA -0.363 57.819 58.200 -0.029 0.000 0.968 161 S CB 0.668 63.852 63.200 -0.026 0.000 1.005 161 S HN 0.745 nan 8.310 nan 0.000 0.576 162 E N -1.434 118.756 120.200 -0.017 0.000 2.339 162 E HA 0.528 4.878 4.350 0.000 0.000 0.262 162 E C 0.146 176.743 176.600 -0.005 0.000 0.934 162 E CA -0.370 56.022 56.400 -0.012 0.000 0.802 162 E CB 1.220 30.910 29.700 -0.017 0.000 1.275 162 E HN 1.241 nan 8.360 nan 0.000 0.427 163 G N 2.209 111.006 108.800 -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 -0.194 174.710 174.900 0.006 0.000 1.030 163 G CA 0.553 45.651 45.100 -0.004 0.000 1.149 163 G HN 0.352 nan 8.290 nan 0.000 0.512 164 I N -0.503 120.075 120.570 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 -0.472 60.849 61.300 0.037 0.000 1.305 164 I CB 1.171 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 2.757 123.194 120.400 0.062 0.000 2.270 165 K HA 0.583 4.903 4.320 0.000 0.000 0.248 165 K C -1.558 175.103 176.600 0.102 0.000 1.076 165 K CA -0.879 55.430 56.287 0.037 0.000 0.957 165 K CB 0.778 33.292 32.500 0.023 0.000 1.400 165 K HN 0.358 nan 8.250 nan 0.000 0.573 166 Y N 1.022 121.331 120.300 0.013 0.000 2.813 166 Y HA -0.223 4.327 4.550 0.000 0.000 0.028 166 Y C 1.139 177.038 175.900 -0.003 0.000 2.124 166 Y CA 0.185 58.286 58.100 0.003 0.000 1.204 166 Y CB -0.625 37.833 38.460 -0.004 0.000 1.889 166 Y HN 0.801 nan 8.280 nan 0.000 0.285 167 R N 1.955 122.044 120.500 -0.685 0.000 2.365 167 R HA -0.309 4.031 4.340 0.000 0.000 0.230 167 R C 0.331 176.566 176.300 -0.109 0.000 1.047 167 R CA 2.694 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 1.559 121.982 120.400 0.037 0.000 2.267 168 K HA 0.215 4.535 4.320 0.000 0.000 0.282 168 K C -0.869 175.829 176.600 0.162 0.000 1.078 168 K CA -0.387 55.974 56.287 0.125 0.000 0.903 168 K CB 1.038 33.631 32.500 0.154 0.000 1.111 168 K HN 0.080 nan 8.250 nan 0.000 0.475 169 N N 4.290 123.102 118.700 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 -0.137 53.042 53.050 0.215 0.000 0.956 169 N CB 0.875 39.495 38.487 0.223 0.000 1.067 169 N HN 0.899 nan 8.380 nan 0.000 0.474 170 E N -0.186 120.196 120.200 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 31.344 29.700 0.350 0.000 1.311 170 E HN 0.042 nan 8.360 nan 0.000 0.460 171 V N 0.828 120.947 119.914 0.342 0.000 2.971 171 V HA 0.526 4.646 4.120 0.000 0.000 0.309 171 V C -1.566 174.685 176.094 0.261 0.000 1.130 171 V CA -0.806 61.671 62.300 0.294 0.000 0.964 171 V CB 1.780 33.718 31.823 0.192 0.000 1.029 171 V HN 0.643 nan 8.190 nan 0.000 0.427 172 F N 3.644 123.561 119.950 -0.055 0.000 2.507 172 F HA 0.691 5.218 4.527 0.000 0.000 0.328 172 F C -0.368 175.392 175.800 -0.067 0.000 1.136 172 F CA -0.577 57.368 58.000 -0.091 0.000 0.930 172 F CB 1.885 40.787 39.000 -0.163 0.000 1.166 172 F HN 0.314 nan 8.300 nan 0.000 0.436 173 L N 5.167 126.436 121.223 0.077 0.000 2.372 173 L HA 0.587 4.927 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 0.806 42.883 42.059 0.029 0.000 1.225 173 L HN 0.443 nan 8.230 nan 0.000 0.414 174 D N 5.177 125.580 120.400 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 -0.506 119.450 119.914 0.070 0.000 2.513 175 V HA 0.726 4.846 4.120 0.000 0.000 0.299 175 V C -0.065 176.117 176.094 0.148 0.000 1.035 175 V CA -0.711 61.662 62.300 0.122 0.000 0.889 175 V CB 1.345 33.275 31.823 0.179 0.000 0.988 175 V HN 0.434 nan 8.190 nan 0.000 0.440 176 I N 2.829 123.468 120.570 0.115 0.000 2.647 176 I HA 0.644 4.814 4.170 0.000 0.000 0.295 176 I C -0.616 175.536 176.117 0.058 0.000 1.078 176 I CA -0.528 60.829 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 3.875 124.104 120.200 0.048 0.000 2.260 177 E HA 0.660 5.010 4.350 0.000 0.000 0.266 177 E C -1.200 175.421 176.600 0.036 0.000 0.887 177 E CA -0.742 55.661 56.400 0.004 0.000 0.777 177 E CB 2.618 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 0.648 4.968 4.320 0.000 0.000 0.330 178 A C -0.415 177.228 177.584 0.100 0.000 1.146 178 A CA -0.627 51.467 52.037 0.094 0.000 0.827 178 A CB 1.048 20.088 19.000 0.066 0.000 1.178 178 A HN 0.354 nan 8.150 nan 0.000 0.490 179 V N 3.504 123.536 119.914 0.198 0.000 2.266 179 V HA 0.207 4.327 4.120 0.000 0.000 0.271 179 V C -0.711 175.499 176.094 0.194 0.000 1.032 179 V CA -1.102 61.320 62.300 0.203 0.000 0.806 179 V CB 0.456 32.473 31.823 0.323 0.000 1.052 179 V HN 0.787 nan 8.190 nan 0.000 0.449 180 N N 5.719 124.472 118.700 0.088 0.000 2.470 180 N HA 0.638 5.378 4.740 0.000 0.000 0.268 180 N C -0.661 174.853 175.510 0.007 0.000 1.136 180 N CA 0.017 53.095 53.050 0.047 0.000 0.961 180 N CB 1.770 40.261 38.487 0.007 0.000 1.067 180 N HN 0.549 nan 8.380 nan 0.000 0.468 181 L N 1.529 122.721 121.223 -0.051 0.000 2.415 181 L HA 0.590 4.930 4.340 0.000 0.000 0.256 181 L C -0.849 175.892 176.870 -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 2.324 123.421 121.223 -0.210 0.000 2.505 182 L HA 0.708 5.048 4.340 0.000 0.000 0.266 182 L C -1.387 175.366 176.870 -0.196 0.000 0.954 182 L CA -0.667 54.063 54.840 -0.183 0.000 0.852 182 L CB 2.418 44.407 42.059 -0.116 0.000 1.282 182 L HN 0.233 nan 8.230 nan 0.000 0.403 183 V N 1.051 120.851 119.914 -0.191 0.000 2.733 183 V HA 0.459 4.579 4.120 0.000 0.000 0.306 183 V C -0.053 175.992 176.094 -0.083 0.000 1.084 183 V CA -0.578 61.620 62.300 -0.171 0.000 0.905 183 V CB 2.293 33.957 31.823 -0.266 0.000 1.010 183 V HN 0.892 nan 8.190 nan 0.000 0.424 184 S N 3.144 118.814 115.700 -0.049 0.000 2.687 184 S HA 0.716 5.186 4.470 0.000 0.000 0.283 184 S C 1.479 176.101 174.600 0.038 0.000 1.170 184 S CA 0.049 58.246 58.200 -0.005 0.000 1.008 184 S CB 1.805 65.000 63.200 -0.010 0.000 1.026 184 S HN 1.461 nan 8.310 nan 0.000 0.541 185 A N 1.862 124.714 122.820 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 2.087 54.169 52.037 0.075 0.000 0.667 185 A CB -1.473 17.552 19.000 0.043 0.000 0.826 185 A HN 0.888 nan 8.150 nan 0.000 0.472 186 N N 0.530 119.259 118.700 0.049 0.000 2.734 186 N HA -0.027 4.713 4.740 0.000 0.000 0.201 186 N C 1.094 176.641 175.510 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 1.037 109.916 108.800 0.132 0.000 2.471 187 G HA2 -0.294 3.666 3.960 0.000 0.000 0.301 187 G HA3 -0.294 3.666 3.960 0.000 0.000 0.301 187 G C 0.045 174.939 174.900 -0.011 0.000 0.902 187 G CA 0.413 45.633 45.100 0.201 0.000 1.002 187 G HN 0.359 nan 8.290 nan 0.000 0.509 188 N N -1.251 117.402 118.700 -0.078 0.000 2.335 188 N HA 0.468 5.208 4.740 0.000 0.000 0.304 188 N C 0.138 175.514 175.510 -0.225 0.000 1.135 188 N CA -0.592 52.369 53.050 -0.148 0.000 0.817 188 N CB 2.083 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 2.734 122.469 119.914 -0.298 0.000 2.555 189 V HA 0.149 4.269 4.120 0.000 0.000 0.286 189 V C 1.470 177.416 176.094 -0.247 0.000 1.044 189 V CA 0.070 62.174 62.300 -0.326 0.000 1.026 189 V CB 0.597 32.150 31.823 -0.451 0.000 0.981 189 V HN 0.562 nan 8.190 nan 0.000 0.480 190 L N 3.623 124.735 121.223 -0.185 0.000 2.433 190 L HA 0.364 4.704 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 0.382 55.149 54.840 -0.121 0.000 0.835 190 L CB 0.133 42.132 42.059 -0.100 0.000 1.076 190 L HN 0.470 nan 8.230 nan 0.000 0.481 191 R N 0.060 120.501 120.500 -0.098 0.000 2.513 191 R HA 0.414 4.754 4.340 0.000 0.000 0.301 191 R C -1.097 175.165 176.300 -0.063 0.000 0.968 191 R CA -0.105 55.957 56.100 -0.064 0.000 0.872 191 R CB 2.381 32.647 30.300 -0.058 0.000 1.177 191 R HN -0.142 nan 8.270 nan 0.000 0.444 192 S N 2.478 118.164 115.700 -0.023 0.000 2.667 192 S HA 0.286 4.756 4.470 0.000 0.000 0.304 192 S C -0.992 173.608 174.600 0.000 0.000 1.135 192 S CA -0.465 57.732 58.200 -0.006 0.000 1.125 192 S CB 0.536 63.761 63.200 0.042 0.000 0.996 192 S HN 0.462 nan 8.310 nan 0.000 0.474 193 E N 3.407 123.604 120.200 -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 55.691 56.400 -0.014 0.000 0.754 193 E CB 2.075 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 -0.804 175.215 176.117 -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 5.796 125.611 119.914 -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 0.365 62.507 62.300 -0.264 0.000 0.938 195 V CB 1.383 33.115 31.823 -0.152 0.000 0.986 195 V HN 0.980 nan 8.190 nan 0.000 0.467 196 G N 3.749 112.090 108.800 -0.764 0.000 2.489 196 G HA2 0.644 4.604 3.960 0.000 0.000 0.327 196 G HA3 0.644 4.604 3.960 0.000 0.000 0.327 196 G C -0.956 173.829 174.900 -0.192 0.000 1.189 196 G CA -0.392 44.280 45.100 -0.714 0.000 0.962 196 G HN 1.049 nan 8.290 nan 0.000 0.486 197 S N -0.286 115.483 115.700 0.116 0.000 2.592 197 S HA 0.410 4.880 4.470 0.000 0.000 0.275 197 S C -0.885 173.785 174.600 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 4.854 125.469 120.570 0.076 0.000 2.417 198 I HA 0.280 4.450 4.170 0.000 0.000 0.283 198 I C 0.286 176.373 176.117 -0.050 0.000 1.121 198 I CA -0.455 60.855 61.300 0.016 0.000 1.211 198 I CB 0.396 38.385 38.000 -0.019 0.000 1.492 198 I HN 0.394 nan 8.210 nan 0.000 0.522 199 K N 4.941 125.304 120.400 -0.061 0.000 2.202 199 K HA 0.572 4.892 4.320 0.000 0.000 0.264 199 K C -0.477 175.990 176.600 -0.221 0.000 1.010 199 K CA -0.158 56.038 56.287 -0.151 0.000 0.940 199 K CB 1.451 33.892 32.500 -0.098 0.000 0.983 199 K HN 0.373 nan 8.250 nan 0.000 0.475 200 M N 1.152 120.478 119.600 -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 2.468 34.745 32.600 -0.538 0.000 1.727 200 M HN 0.479 nan 8.290 nan 0.000 0.459 201 R N 2.448 122.809 120.500 -0.232 0.000 2.538 201 R HA 0.829 5.169 4.340 0.000 0.000 0.292 201 R C -2.242 173.883 176.300 -0.292 0.000 1.008 201 R CA -0.538 55.392 56.100 -0.283 0.000 0.896 201 R CB 1.907 32.055 30.300 -0.253 0.000 1.187 201 R HN 0.590 nan 8.270 nan 0.000 0.440 202 V N 4.440 124.038 119.914 -0.527 0.000 3.049 202 V HA 0.596 4.716 4.120 0.000 0.000 0.309 202 V C -1.401 174.225 176.094 -0.779 0.000 1.148 202 V CA -0.755 61.278 62.300 -0.445 0.000 0.990 202 V CB 2.348 34.140 31.823 -0.051 0.000 1.039 202 V HN 0.686 nan 8.190 nan 0.000 0.430 203 F N 2.622 122.619 119.950 0.079 0.000 2.766 203 F HA 0.560 5.087 4.527 0.000 0.000 0.355 203 F C -0.411 175.444 175.800 0.091 0.000 1.434 203 F CA -0.433 57.613 58.000 0.076 0.000 1.139 203 F CB 0.083 39.123 39.000 0.065 0.000 1.816 203 F HN 0.117 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 0.648 4.988 4.340 0.000 0.000 0.258 204 L C 0.398 177.335 176.870 0.111 0.000 1.104 204 L CA -0.728 54.201 54.840 0.150 0.000 0.800 204 L CB 1.516 43.630 42.059 0.092 0.000 1.241 204 L HN 0.244 nan 8.230 nan 0.000 0.472 205 S N -0.204 115.540 115.700 0.073 0.000 2.437 205 S HA 0.692 5.162 4.470 0.000 0.000 0.305 205 S C 0.430 175.040 174.600 0.016 0.000 1.109 205 S CA 0.122 58.343 58.200 0.035 0.000 1.099 205 S CB 1.540 64.737 63.200 -0.005 0.000 1.004 205 S HN 1.043 nan 8.310 nan 0.000 0.475 206 G N 2.647 111.452 108.800 0.009 0.000 2.833 206 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 206 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 206 G C -0.455 174.441 174.900 -0.006 0.000 1.412 206 G CA 0.186 45.285 45.100 -0.002 0.000 0.986 206 G HN 0.639 nan 8.290 nan 0.000 0.556 207 M N 2.281 121.874 119.600 -0.012 0.000 2.152 207 M HA 0.516 4.996 4.480 0.000 0.000 0.215 207 M C -2.945 173.338 176.300 -0.030 0.000 0.987 207 M CA -0.904 54.381 55.300 -0.025 0.000 0.933 207 M CB 1.997 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 -1.126 176.123 177.300 -0.086 0.000 1.338 208 P CA -0.502 62.573 63.100 -0.042 0.000 0.834 208 P CB 1.158 32.847 31.700 -0.018 0.000 0.967 209 E N 2.974 123.134 120.200 -0.067 0.000 2.223 209 E HA 0.228 4.578 4.350 0.000 0.000 0.282 209 E C -0.923 175.626 176.600 -0.085 0.000 1.046 209 E CA -0.297 56.052 56.400 -0.086 0.000 0.857 209 E CB 0.231 29.909 29.700 -0.037 0.000 1.055 209 E HN 0.226 nan 8.360 nan 0.000 0.409 210 L N 5.469 126.582 121.223 -0.183 0.000 2.282 210 L HA 0.456 4.796 4.340 0.000 0.000 0.288 210 L C -0.631 176.303 176.870 0.106 0.000 1.033 210 L CA -0.384 54.380 54.840 -0.128 0.000 0.807 210 L CB 1.257 43.056 42.059 -0.433 0.000 1.209 210 L HN 0.683 nan 8.230 nan 0.000 0.423 211 R N 4.637 125.251 120.500 0.190 0.000 2.360 211 R HA 0.500 4.840 4.340 0.000 0.000 0.318 211 R C -1.446 175.058 176.300 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 4.299 125.714 121.223 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 0.190 0.000 0.824 212 L CB 1.606 43.744 42.059 0.131 0.000 1.221 212 L HN 0.707 nan 8.230 nan 0.000 0.418 213 G N 5.377 113.939 108.800 -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 -1.018 173.546 174.900 -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 0.551 121.571 121.223 -0.339 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 -0.149 175.331 175.510 -0.051 0.000 1.311 215 N CA 0.164 53.176 53.050 -0.063 0.000 0.909 215 N CB 0.784 39.233 38.487 -0.064 0.000 1.167 215 N HN 0.538 nan 8.380 nan 0.000 0.476 216 D N 0.664 121.047 120.400 -0.028 0.000 2.435 216 D HA 0.008 4.648 4.640 0.000 0.000 0.257 216 D C 1.219 177.500 176.300 -0.033 0.000 1.290 216 D CA 0.445 54.433 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 0.000 120.383 120.400 -0.028 0.000 2.859 217 K HA -0.224 4.096 4.320 0.000 0.000 0.200 217 K C 0.965 177.543 176.600 -0.036 0.000 0.923 217 K CA 1.270 57.537 56.287 -0.033 0.000 0.831 217 K CB -0.612 31.866 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 0.183 55.032 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 2.351 122.557 120.200 0.009 0.000 1.997 234 E HA -0.082 4.268 4.350 0.000 0.000 0.196 234 E C -0.259 176.347 176.600 0.009 0.000 0.990 234 E CA 1.112 57.514 56.400 0.004 0.000 0.845 234 E CB 0.052 29.748 29.700 -0.006 0.000 0.795 234 E HN 0.730 nan 8.360 nan 0.000 0.479 235 D N -0.933 119.474 120.400 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 53.257 54.000 0.012 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 2.926 122.835 119.914 -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 1.867 33.625 31.823 -0.109 0.000 1.007 236 V HN 0.464 nan 8.190 nan 0.000 0.426 237 K N 4.476 124.743 120.400 -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 2.503 34.973 32.500 -0.050 0.000 1.185 237 K HN 0.393 nan 8.250 nan 0.000 0.425 238 F N 0.426 120.372 119.950 -0.005 0.000 2.450 238 F HA 0.305 4.832 4.527 0.000 0.000 0.361 238 F C 0.794 176.617 175.800 0.039 0.000 1.092 238 F CA -0.617 57.389 58.000 0.010 0.000 1.105 238 F CB 0.552 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 1.592 120.801 119.070 0.233 0.000 2.511 239 H HA 0.153 4.709 4.556 0.000 0.000 0.328 239 H C 0.686 176.062 175.328 0.080 0.000 1.044 239 H CA -0.500 55.612 56.048 0.106 0.000 1.212 239 H CB 1.490 31.318 29.762 0.110 0.000 1.428 239 H HN 0.744 nan 8.280 nan 0.000 0.483 240 Q N 2.711 122.608 119.800 0.161 0.000 2.208 240 Q HA -0.308 4.032 4.340 0.000 0.000 0.219 240 Q C 1.607 177.712 176.000 0.175 0.000 1.027 240 Q CA 2.605 58.494 55.803 0.144 0.000 0.925 240 Q CB -1.386 27.409 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 0.398 4.858 4.460 0.000 0.000 0.305 241 C C 0.862 175.968 174.990 0.193 0.000 1.506 241 C CA -0.932 58.178 59.018 0.154 0.000 1.627 241 C CB -1.851 25.904 27.740 0.025 0.000 1.530 241 C HN 0.295 nan 8.230 nan 0.000 0.609 242 V N 0.585 120.574 119.914 0.124 0.000 2.769 242 V HA 0.647 4.767 4.120 0.000 0.000 0.312 242 V C -0.050 175.999 176.094 -0.075 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 -0.131 0.000 1.019 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 R N 2.389 122.831 120.500 -0.097 0.000 2.621 243 R HA 0.527 4.867 4.340 0.000 0.000 0.284 243 R C -1.503 174.687 176.300 -0.182 0.000 0.998 243 R CA -0.745 55.275 56.100 -0.133 0.000 0.895 243 R CB 2.271 32.533 30.300 -0.063 0.000 1.195 243 R HN 0.599 nan 8.270 nan 0.000 0.450 244 L N 2.094 123.182 121.223 -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 -0.139 54.578 54.840 -0.206 0.000 0.843 244 L CB 1.049 42.982 42.059 -0.210 0.000 1.201 244 L HN 0.515 nan 8.230 nan 0.000 0.445 245 S N 5.433 121.081 115.700 -0.086 0.000 2.887 245 S HA -0.029 4.441 4.470 0.000 0.000 0.337 245 S C 0.482 175.058 174.600 -0.040 0.000 1.209 245 S CA -0.417 57.755 58.200 -0.046 0.000 1.186 245 S CB -0.340 62.866 63.200 0.010 0.000 0.925 245 S HN 0.534 nan 8.310 nan 0.000 0.522 246 R N 3.893 124.330 120.500 -0.105 0.000 2.291 246 R HA -0.251 4.089 4.340 0.000 0.000 0.270 246 R C 0.742 177.106 176.300 0.107 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 2.192 60.189 58.000 -0.004 0.000 2.020 247 F CB -1.014 37.989 39.000 0.004 0.000 0.539 247 F HN 0.496 nan 8.300 nan 0.000 0.214 248 E N 1.765 122.131 120.200 0.277 0.000 2.319 248 E HA 0.227 4.577 4.350 0.000 0.000 0.268 248 E C 0.687 177.333 176.600 0.077 0.000 1.050 248 E CA 0.089 56.568 56.400 0.131 0.000 0.878 248 E CB 0.420 30.175 29.700 0.090 0.000 1.066 248 E HN 0.345 nan 8.360 nan 0.000 0.406 249 N N 1.063 119.789 118.700 0.043 0.000 2.405 249 N HA -0.256 4.484 4.740 0.000 0.000 0.224 249 N C -0.566 174.950 175.510 0.010 0.000 1.157 249 N CA 1.614 54.673 53.050 0.014 0.000 1.107 249 N CB -0.639 37.842 38.487 -0.010 0.000 1.224 249 N HN 0.487 nan 8.380 nan 0.000 0.648 250 D N 1.700 122.116 120.400 0.026 0.000 2.365 250 D HA 0.088 4.728 4.640 0.000 0.000 0.237 250 D C 0.338 176.656 176.300 0.030 0.000 1.190 250 D CA -0.074 53.944 54.000 0.031 0.000 0.867 250 D CB 0.455 41.285 40.800 0.049 0.000 1.050 250 D HN -0.011 nan 8.370 nan 0.000 0.491 251 R N 2.193 122.700 120.500 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 -0.305 29.978 30.300 -0.028 0.000 0.967 251 R HN 0.251 nan 8.270 nan 0.000 0.440 252 T N 3.098 117.653 114.554 0.002 0.000 3.032 252 T HA 0.413 4.763 4.350 0.000 0.000 0.312 252 T C -0.338 174.360 174.700 -0.004 0.000 1.078 252 T CA -0.584 61.536 62.100 0.033 0.000 1.028 252 T CB 1.534 70.460 68.868 0.098 0.000 1.091 252 T HN 0.212 nan 8.240 nan 0.000 0.457 253 I N 3.394 123.964 120.570 -0.000 0.000 2.555 253 I HA 0.299 4.469 4.170 0.000 0.000 0.275 253 I C 0.659 176.818 176.117 0.070 0.000 1.082 253 I CA -0.468 60.797 61.300 -0.058 0.000 1.167 253 I CB 0.735 38.642 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 -2.141 117.811 119.950 0.004 0.000 2.985 255 F HA 0.500 5.027 4.527 0.000 0.000 0.332 255 F C -2.338 173.455 175.800 -0.011 0.000 1.126 255 F CA -1.623 56.371 58.000 -0.011 0.000 0.884 255 F CB 0.513 39.510 39.000 -0.004 0.000 1.361 255 F HN 0.477 nan 8.300 nan 0.000 0.450 256 I N 2.253 122.674 120.570 -0.249 0.000 2.411 256 I HA 0.418 4.588 4.170 0.000 0.000 0.284 256 I C -2.639 173.270 176.117 -0.346 0.000 1.012 256 I CA -1.989 59.099 61.300 -0.353 0.000 1.119 256 I CB 1.785 39.684 38.000 -0.167 0.000 1.261 256 I HN 0.281 nan 8.210 nan 0.000 0.448 257 P HA 0.275 nan 4.420 nan 0.000 0.271 257 P C -2.379 174.689 177.300 -0.386 0.000 1.218 257 P CA -0.832 61.985 63.100 -0.472 0.000 0.780 257 P CB 0.161 31.742 31.700 -0.198 0.000 0.901 258 P HA 0.136 nan 4.420 nan 0.000 0.312 258 P C -0.692 176.555 177.300 -0.088 0.000 1.307 258 P CA 0.143 63.106 63.100 -0.227 0.000 0.738 258 P CB 0.272 31.833 31.700 -0.232 0.000 1.422 259 D N -1.901 118.497 120.400 -0.002 0.000 2.192 259 D HA 0.506 5.146 4.640 0.000 0.000 0.246 259 D C 0.513 176.814 176.300 0.001 0.000 1.042 259 D CA 0.517 54.520 54.000 0.006 0.000 0.847 259 D CB 0.814 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 2.952 111.670 108.800 -0.138 0.000 2.481 260 G HA2 -0.188 3.772 3.960 0.000 0.000 0.230 260 G HA3 -0.188 3.772 3.960 0.000 0.000 0.230 260 G C -0.301 174.498 174.900 -0.167 0.000 1.210 260 G CA -0.214 44.747 45.100 -0.233 0.000 0.936 260 G HN 0.619 nan 8.290 nan 0.000 0.583 261 E N 0.013 120.161 120.200 -0.086 0.000 2.248 261 E HA 0.695 5.045 4.350 0.000 0.000 0.272 261 E C -0.416 176.231 176.600 0.078 0.000 1.008 261 E CA -0.400 55.944 56.400 -0.094 0.000 0.856 261 E CB 1.050 30.677 29.700 -0.120 0.000 1.120 261 E HN 1.191 nan 8.360 nan 0.000 0.397 262 F N -0.332 119.580 119.950 -0.063 0.000 2.829 262 F HA 0.246 4.773 4.527 0.000 0.000 0.319 262 F C -1.657 174.144 175.800 0.001 0.000 1.153 262 F CA -1.110 56.870 58.000 -0.034 0.000 0.912 262 F CB 0.821 39.775 39.000 -0.077 0.000 1.292 262 F HN 0.332 nan 8.300 nan 0.000 0.447 263 E N 2.470 122.747 120.200 0.128 0.000 2.014 263 E HA 0.302 4.652 4.350 0.000 0.000 0.275 263 E C 0.296 177.070 176.600 0.290 0.000 0.997 263 E CA -0.686 55.748 56.400 0.057 0.000 0.804 263 E CB 1.265 31.014 29.700 0.082 0.000 1.090 263 E HN 0.821 nan 8.360 nan 0.000 0.401 264 L N 5.473 126.764 121.223 0.113 0.000 2.083 264 L HA 0.077 4.417 4.340 0.000 0.000 0.209 264 L C 0.333 177.311 176.870 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 -1.361 118.272 119.600 0.055 0.000 2.660 265 M HA 0.385 4.865 4.480 0.000 0.000 0.281 265 M C -1.537 174.743 176.300 -0.034 0.000 1.131 265 M CA -0.023 55.238 55.300 -0.064 0.000 0.858 265 M CB 1.534 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 1.855 117.526 115.700 -0.048 0.000 2.704 266 S HA 1.048 5.518 4.470 0.000 0.000 0.296 266 S C -1.399 173.366 174.600 0.275 0.000 1.138 266 S CA -0.395 57.883 58.200 0.131 0.000 0.875 266 S CB 2.430 65.647 63.200 0.029 0.000 1.151 266 S HN 1.453 nan 8.310 nan 0.000 0.500 267 Y N -2.575 117.650 120.300 -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 56.715 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 0.874 nan 8.280 nan 0.000 0.501 268 R N 2.545 122.989 120.500 -0.093 0.000 2.561 268 R HA 0.870 5.210 4.340 0.000 0.000 0.297 268 R C -1.297 174.968 176.300 -0.059 0.000 0.969 268 R CA -0.910 55.107 56.100 -0.138 0.000 0.879 268 R CB 2.254 32.507 30.300 -0.079 0.000 1.178 268 R HN 0.709 nan 8.270 nan 0.000 0.445 269 L N 0.808 121.986 121.223 -0.075 0.000 2.341 269 L HA 0.552 4.892 4.340 0.000 0.000 0.267 269 L C -0.381 176.476 176.870 -0.022 0.000 1.009 269 L CA -0.909 53.919 54.840 -0.021 0.000 0.819 269 L CB 2.026 44.083 42.059 -0.002 0.000 1.323 269 L HN 0.622 nan 8.230 nan 0.000 0.425 270 N N 0.410 119.104 118.700 -0.010 0.000 2.626 270 N HA 0.448 5.188 4.740 0.000 0.000 0.242 270 N C -1.526 173.982 175.510 -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 1.268 115.830 114.554 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 0.019 0.000 1.052 271 T CB 0.817 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 1.865 120.909 119.070 -0.044 0.000 3.299 272 H HA 0.097 4.653 4.556 0.000 0.000 0.225 272 H C -0.003 175.288 175.328 -0.061 0.000 0.834 272 H CA -0.208 55.805 56.048 -0.059 0.000 1.370 272 H CB 0.047 29.774 29.762 -0.058 0.000 1.526 272 H HN 0.127 nan 8.280 nan 0.000 0.504 273 V N 6.091 126.027 119.914 0.037 0.000 2.318 273 V HA 0.015 4.135 4.120 0.000 0.000 0.271 273 V C 0.347 176.400 176.094 -0.067 0.000 1.030 273 V CA -0.797 61.502 62.300 -0.001 0.000 0.844 273 V CB 0.803 32.640 31.823 0.023 0.000 1.015 273 V HN 0.681 nan 8.190 nan 0.000 0.460 274 K N 6.051 126.398 120.400 -0.089 0.000 2.441 274 K HA -0.009 4.311 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 -0.864 55.327 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 0.452 63.450 63.100 -0.171 0.000 0.801 275 P CB 0.190 31.588 31.700 -0.502 0.000 0.732 276 L N 3.508 124.813 121.223 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 1.713 56.485 54.840 -0.113 0.000 0.778 276 L CB -0.481 41.683 42.059 0.175 0.000 0.893 276 L HN 0.379 nan 8.230 nan 0.000 0.437 277 I N -0.867 119.927 120.570 0.372 0.000 2.555 277 I HA 0.122 4.292 4.170 0.000 0.000 0.275 277 I C -0.252 176.121 176.117 0.428 0.000 1.082 277 I CA -0.548 60.941 61.300 0.315 0.000 1.167 277 I CB 0.847 38.913 38.000 0.110 0.000 1.312 277 I HN 0.194 nan 8.210 nan 0.000 0.493 278 W N 7.311 128.701 121.300 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 0.972 121.911 120.570 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 -0.991 60.450 61.300 0.234 0.000 0.964 279 I CB 2.540 40.686 38.000 0.245 0.000 1.348 279 I HN 0.433 nan 8.210 nan 0.000 0.508 280 E N 1.384 121.596 120.200 0.020 0.000 2.537 280 E HA 0.442 4.792 4.350 0.000 0.000 0.301 280 E C -1.717 174.884 176.600 0.002 0.000 0.990 280 E CA -0.876 55.512 56.400 -0.020 0.000 0.828 280 E CB 1.833 31.424 29.700 -0.180 0.000 1.243 280 E HN 0.497 nan 8.360 nan 0.000 0.414 281 S N 1.338 117.045 115.700 0.012 0.000 2.454 281 S HA 0.694 5.164 4.470 0.000 0.000 0.306 281 S C -0.102 174.435 174.600 -0.105 0.000 1.100 281 S CA -0.644 57.548 58.200 -0.013 0.000 1.087 281 S CB 1.492 64.723 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 0.048 175.971 176.094 -0.285 0.000 1.046 282 V CA -0.884 61.316 62.300 -0.166 0.000 0.934 282 V CB 1.242 32.999 31.823 -0.110 0.000 1.003 282 V HN 0.923 nan 8.190 nan 0.000 0.451 283 I N 2.205 122.611 120.570 -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 2.151 39.951 38.000 -0.332 0.000 1.255 283 I HN 0.679 nan 8.210 nan 0.000 0.445 284 E N 4.673 124.787 120.200 -0.144 0.000 2.640 284 E HA 0.184 4.534 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 -0.622 55.733 56.400 -0.075 0.000 0.757 284 E CB 1.496 31.160 29.700 -0.059 0.000 1.565 284 E HN 0.515 nan 8.360 nan 0.000 0.381 285 K N 2.112 122.501 120.400 -0.018 0.000 2.340 285 K HA 0.723 5.043 4.320 0.000 0.000 0.244 285 K C -0.170 176.494 176.600 0.107 0.000 0.973 285 K CA -0.728 55.569 56.287 0.017 0.000 0.828 285 K CB 2.732 35.241 32.500 0.016 0.000 1.226 285 K HN 0.427 nan 8.250 nan 0.000 0.437 286 H N -0.433 118.613 119.070 -0.040 0.000 2.825 286 H HA -0.221 4.335 4.556 0.000 0.000 0.230 286 H C 0.186 175.479 175.328 -0.060 0.000 1.375 286 H CA 1.140 57.161 56.048 -0.045 0.000 1.019 286 H CB -0.621 29.111 29.762 -0.050 0.000 1.597 286 H HN 1.059 nan 8.280 nan 0.000 0.424 287 S N 0.375 116.170 115.700 0.159 0.000 4.158 287 S HA -0.332 4.138 4.470 0.000 0.000 0.538 287 S C 0.381 174.824 174.600 -0.263 0.000 1.845 287 S CA 1.815 59.998 58.200 -0.029 0.000 4.227 287 S CB -1.648 61.523 63.200 -0.048 0.000 0.452 287 S HN 0.837 nan 8.310 nan 0.000 0.455 288 H N 2.316 121.366 119.070 -0.034 0.000 2.638 288 H HA 0.586 5.142 4.556 0.000 0.000 0.242 288 H C 0.861 176.154 175.328 -0.059 0.000 1.610 288 H CA 0.279 56.298 56.048 -0.048 0.000 1.275 288 H CB 0.296 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 2.385 118.077 115.700 -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 -0.744 62.448 63.200 -0.014 0.000 0.799 289 S HN 0.518 nan 8.310 nan 0.000 0.409 290 R N 0.243 120.735 120.500 -0.013 0.000 2.787 290 R HA 0.842 5.182 4.340 0.000 0.000 0.271 290 R C -0.172 176.085 176.300 -0.072 0.000 0.993 290 R CA -0.701 55.375 56.100 -0.039 0.000 0.993 290 R CB 1.519 31.796 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 6.127 126.296 120.200 -0.051 0.000 2.171 292 E HA 0.367 4.717 4.350 0.000 0.000 0.271 292 E C -2.101 174.552 176.600 0.089 0.000 0.916 292 E CA -0.497 55.956 56.400 0.089 0.000 0.774 292 E CB 1.518 31.289 29.700 0.119 0.000 1.128 292 E HN 0.555 nan 8.360 nan 0.000 0.403 293 Y N 2.843 123.069 120.300 -0.123 0.000 2.446 293 Y HA 0.432 4.982 4.550 0.000 0.000 0.338 293 Y C 0.035 175.868 175.900 -0.112 0.000 1.055 293 Y CA -0.824 57.214 58.100 -0.105 0.000 1.101 293 Y CB 2.027 40.431 38.460 -0.094 0.000 1.221 293 Y HN 0.499 nan 8.280 nan 0.000 0.460 294 M N 4.799 124.405 119.600 0.010 0.000 2.165 294 M HA 0.600 5.080 4.480 0.000 0.000 0.283 294 M C -2.097 174.203 176.300 0.000 0.000 0.978 294 M CA -0.904 54.385 55.300 -0.020 0.000 0.948 294 M CB 0.923 33.505 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 0.610 4.730 4.120 0.000 0.000 0.291 295 V C -0.651 175.537 176.094 0.156 0.000 1.018 295 V CA -0.804 61.546 62.300 0.085 0.000 0.842 295 V CB 1.298 33.203 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 0.843 5.163 4.320 0.000 0.000 0.267 296 K C -0.202 176.515 176.600 0.195 0.000 0.991 296 K CA -0.243 56.132 56.287 0.146 0.000 0.916 296 K CB 2.055 34.569 32.500 0.022 0.000 1.041 296 K HN 1.026 nan 8.250 nan 0.000 0.455 297 A N 3.528 126.505 122.820 0.262 0.000 2.605 297 A HA 0.275 4.595 4.320 0.000 0.000 0.293 297 A C -0.913 176.818 177.584 0.245 0.000 1.216 297 A CA -0.839 51.337 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 0.656 nan 8.150 nan 0.000 0.443 298 K N 0.970 121.493 120.400 0.204 0.000 2.118 298 K HA 0.529 4.849 4.320 0.000 0.000 0.264 298 K C 0.177 176.949 176.600 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 1.737 117.622 115.700 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 0.525 64.065 63.200 0.566 0.000 1.010 299 S HN 0.482 nan 8.310 nan 0.000 0.480 300 Q N 2.962 122.780 119.800 0.030 0.000 2.452 300 Q HA 0.437 4.777 4.340 0.000 0.000 0.230 300 Q C -1.303 174.191 176.000 -0.843 0.000 1.180 300 Q CA 0.179 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 -0.040 119.898 119.950 -0.020 0.000 2.754 301 F HA 0.290 4.817 4.527 0.000 0.000 0.320 301 F C -0.447 175.340 175.800 -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 -0.184 0.000 1.388 301 F HN 0.088 nan 8.300 nan 0.000 0.485 302 K N 1.061 121.611 120.400 0.251 0.000 2.339 302 K HA 0.393 4.713 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 55.949 56.287 0.157 0.000 0.956 302 K CB 1.262 33.872 32.500 0.182 0.000 0.990 302 K HN 0.595 nan 8.250 nan 0.000 0.475 303 R N 1.765 122.309 120.500 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 1.771 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 1.287 121.806 120.500 0.033 0.000 2.228 304 R HA -0.164 4.176 4.340 0.000 0.000 0.264 304 R C 0.566 176.877 176.300 0.018 0.000 1.179 304 R CA 1.973 58.092 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 -0.305 174.195 174.600 -0.167 0.000 1.122 305 S CA -0.253 57.915 58.200 -0.053 0.000 0.949 305 S CB 2.274 65.469 63.200 -0.009 0.000 1.235 305 S HN 0.267 nan 8.310 nan 0.000 0.552 306 T N -2.768 111.646 114.554 -0.233 0.000 2.894 306 T HA 0.784 5.134 4.350 0.000 0.000 0.309 306 T C -0.548 173.933 174.700 -0.365 0.000 1.208 306 T CA -0.669 61.253 62.100 -0.298 0.000 1.016 306 T CB 1.037 69.800 68.868 -0.174 0.000 1.192 306 T HN 1.265 nan 8.240 nan 0.000 0.491 307 A N 2.078 124.659 122.820 -0.397 0.000 2.293 307 A HA 0.749 5.069 4.320 0.000 0.000 0.302 307 A C 0.054 177.530 177.584 -0.180 0.000 1.119 307 A CA -0.767 51.045 52.037 -0.375 0.000 0.823 307 A CB 0.285 19.002 19.000 -0.472 0.000 1.097 307 A HN 0.807 nan 8.150 nan 0.000 0.491 308 N N 0.072 118.680 118.700 -0.154 0.000 2.362 308 N HA 0.207 4.947 4.740 0.000 0.000 0.299 308 N C -0.085 175.401 175.510 -0.041 0.000 1.170 308 N CA -0.287 52.715 53.050 -0.080 0.000 0.825 308 N CB 1.461 39.898 38.487 -0.083 0.000 1.299 308 N HN 0.798 nan 8.380 nan 0.000 0.502 309 N N -0.229 118.460 118.700 -0.019 0.000 2.693 309 N HA -0.207 4.533 4.740 0.000 0.000 0.250 309 N C -0.622 174.881 175.510 -0.011 0.000 1.033 309 N CA 0.347 53.395 53.050 -0.003 0.000 0.747 309 N CB -0.675 37.815 38.487 0.005 0.000 0.964 309 N HN 0.299 nan 8.380 nan 0.000 0.540 310 V N -0.000 119.888 119.914 -0.042 0.000 2.811 310 V HA 0.288 4.408 4.120 0.000 0.000 0.302 310 V C 0.401 176.433 176.094 -0.103 0.000 1.063 310 V CA 0.226 62.470 62.300 -0.093 0.000 1.088 310 V CB 1.144 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 5.256 125.395 120.200 -0.101 0.000 2.343 311 E HA 0.497 4.847 4.350 0.000 0.000 0.278 311 E C -1.451 175.155 176.600 0.009 0.000 0.910 311 E CA -0.607 55.782 56.400 -0.017 0.000 0.757 311 E CB 2.459 32.217 29.700 0.097 0.000 1.218 311 E HN 0.595 nan 8.360 nan 0.000 0.435 312 I N 2.296 122.930 120.570 0.106 0.000 2.378 312 I HA 0.271 4.441 4.170 0.000 0.000 0.291 312 I C -0.409 175.928 176.117 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 39.218 38.000 0.154 0.000 1.315 312 I HN 0.391 nan 8.210 nan 0.000 0.448 313 H N 7.135 126.241 119.070 0.060 0.000 2.685 313 H HA 0.468 5.024 4.556 0.000 0.000 0.286 313 H C -0.544 174.829 175.328 0.075 0.000 1.102 313 H CA -0.652 55.435 56.048 0.065 0.000 1.254 313 H CB 1.234 31.019 29.762 0.038 0.000 1.397 313 H HN 0.378 nan 8.280 nan 0.000 0.473 314 I N 5.813 126.489 120.570 0.178 0.000 2.321 314 I HA 0.195 4.365 4.170 0.000 0.000 0.291 314 I C -2.315 173.854 176.117 0.087 0.000 0.998 314 I CA -2.240 59.139 61.300 0.131 0.000 1.227 314 I CB 1.599 39.662 38.000 0.105 0.000 1.368 314 I HN 0.278 nan 8.210 nan 0.000 0.466 315 P HA 0.167 nan 4.420 nan 0.000 0.271 315 P C -0.957 176.376 177.300 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 0.008 119.930 119.914 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 -3.045 59.226 62.300 -0.048 0.000 1.048 316 V CB 1.060 32.715 31.823 -0.279 0.000 1.081 316 V HN 0.202 nan 8.190 nan 0.000 0.442 317 P HA 0.194 nan 4.420 nan 0.000 0.260 317 P C 0.409 177.713 177.300 0.007 0.000 1.185 317 P CA 0.528 63.654 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 1.522 120.244 118.700 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 54.592 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 -0.652 119.776 120.400 0.047 0.000 2.551 319 D HA 0.413 5.053 4.640 0.000 0.000 0.294 319 D C -0.768 175.554 176.300 0.038 0.000 1.201 319 D CA -0.187 53.848 54.000 0.059 0.000 0.941 319 D CB 0.714 41.550 40.800 0.058 0.000 0.995 319 D HN 0.217 nan 8.370 nan 0.000 0.502 320 A N 1.141 123.944 122.820 -0.029 0.000 2.287 320 A HA 0.428 4.748 4.320 0.000 0.000 0.273 320 A C 0.963 178.531 177.584 -0.027 0.000 1.091 320 A CA -0.434 51.479 52.037 -0.207 0.000 0.817 320 A CB 0.696 19.185 19.000 -0.851 0.000 1.069 320 A HN 0.400 nan 8.150 nan 0.000 0.492 321 D N -0.515 119.868 120.400 -0.027 0.000 2.845 321 D HA 0.100 4.740 4.640 0.000 0.000 0.272 321 D C 0.343 176.672 176.300 0.047 0.000 1.275 321 D CA 1.145 55.179 54.000 0.058 0.000 1.029 321 D CB -0.360 40.480 40.800 0.067 0.000 1.131 321 D HN 0.670 nan 8.370 nan 0.000 0.423 322 S N -0.297 115.383 115.700 -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 -1.135 57.042 58.200 -0.038 0.000 0.944 322 S CB 2.501 65.724 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 -0.132 0.000 1.272 323 P CA -0.736 62.282 63.100 -0.136 0.000 0.819 323 P CB 0.540 32.028 31.700 -0.353 0.000 1.122 324 K N 0.947 121.337 120.400 -0.016 0.000 2.897 324 K HA 0.300 4.620 4.320 0.000 0.000 0.243 324 K C -1.063 175.653 176.600 0.193 0.000 1.189 324 K CA -0.080 56.215 56.287 0.015 0.000 1.032 324 K CB 0.475 33.045 32.500 0.117 0.000 1.302 324 K HN 0.395 nan 8.250 nan 0.000 0.568 325 F N 1.858 121.757 119.950 -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 57.122 58.000 -0.147 0.000 1.157 325 F CB 1.091 40.011 39.000 -0.134 0.000 1.167 325 F HN -0.068 nan 8.300 nan 0.000 0.529 326 K N 2.396 122.813 120.400 0.029 0.000 2.637 326 K HA 0.440 4.760 4.320 0.000 0.000 0.248 326 K C -1.328 175.226 176.600 -0.076 0.000 0.971 326 K CA -0.574 55.707 56.287 -0.010 0.000 0.858 326 K CB 2.404 34.900 32.500 -0.006 0.000 1.170 326 K HN 0.579 nan 8.250 nan 0.000 0.443 327 T N 0.537 115.064 114.554 -0.045 0.000 2.956 327 T HA 0.140 4.490 4.350 0.000 0.000 0.312 327 T C 1.023 175.734 174.700 0.018 0.000 1.151 327 T CA -0.589 61.480 62.100 -0.051 0.000 1.024 327 T CB 1.898 70.687 68.868 -0.130 0.000 1.140 327 T HN 0.415 nan 8.240 nan 0.000 0.473 328 T N 1.123 115.686 114.554 0.015 0.000 2.746 328 T HA 0.022 4.372 4.350 0.000 0.000 0.267 328 T C 0.956 175.650 174.700 -0.010 0.000 1.039 328 T CA 1.043 63.128 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 -0.091 119.882 119.914 0.098 0.000 2.815 329 V HA 0.727 4.847 4.120 0.000 0.000 0.314 329 V C 0.970 177.302 176.094 0.397 0.000 1.064 329 V CA -0.731 61.671 62.300 0.170 0.000 0.952 329 V CB 0.874 32.770 31.823 0.122 0.000 1.020 329 V HN 0.628 nan 8.190 nan 0.000 0.439 330 G N 2.798 111.776 108.800 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 0.067 45.367 45.100 0.334 0.000 0.912 330 G HN 1.897 nan 8.290 nan 0.000 0.563 331 S N -1.575 114.330 115.700 0.340 0.000 2.532 331 S HA 0.740 5.210 4.470 0.000 0.000 0.299 331 S C -0.407 174.400 174.600 0.345 0.000 1.105 331 S CA -0.179 58.185 58.200 0.274 0.000 1.018 331 S CB 2.216 65.529 63.200 0.188 0.000 1.021 331 S HN 1.459 nan 8.310 nan 0.000 0.483 332 V N 3.384 123.473 119.914 0.292 0.000 2.732 332 V HA 0.735 4.855 4.120 0.000 0.000 0.310 332 V C 0.031 176.436 176.094 0.518 0.000 1.053 332 V CA -0.789 61.684 62.300 0.289 0.000 0.957 332 V CB 1.438 33.174 31.823 -0.145 0.000 1.018 332 V HN 1.120 nan 8.190 nan 0.000 0.452 333 K N 1.197 121.909 120.400 0.521 0.000 2.466 333 K HA 0.657 4.977 4.320 0.000 0.000 0.277 333 K C -1.832 175.146 176.600 0.630 0.000 1.039 333 K CA -0.915 55.690 56.287 0.529 0.000 0.904 333 K CB 2.253 34.898 32.500 0.240 0.000 1.506 333 K HN 0.543 nan 8.250 nan 0.000 0.441 334 W N 0.901 122.320 121.300 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 0.525 nan 8.180 nan 0.000 0.543 335 V N 2.761 122.495 119.914 -0.300 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 -1.670 60.321 62.300 -0.514 0.000 0.906 335 V CB 1.356 33.057 31.823 -0.202 0.000 1.056 335 V HN 0.431 nan 8.190 nan 0.000 0.489 336 P HA -0.146 nan 4.420 nan 0.000 0.217 336 P C 0.549 177.763 177.300 -0.144 0.000 1.151 336 P CA 1.438 64.341 63.100 -0.328 0.000 0.849 336 P CB 0.194 31.619 31.700 -0.459 0.000 0.787 337 E N -0.185 119.899 120.200 -0.193 0.000 2.384 337 E HA -0.014 4.336 4.350 0.000 0.000 0.266 337 E C 0.402 176.962 176.600 -0.066 0.000 1.012 337 E CA 0.027 56.362 56.400 -0.108 0.000 0.901 337 E CB -0.181 29.449 29.700 -0.116 0.000 0.967 337 E HN 0.036 nan 8.360 nan 0.000 0.435 338 N N 0.392 119.075 118.700 -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 1.387 54.435 53.050 -0.003 0.000 1.030 338 N CB -0.936 37.546 38.487 -0.009 0.000 1.037 338 N HN 0.521 nan 8.380 nan 0.000 0.608 339 S N -0.179 115.539 115.700 0.031 0.000 3.667 339 S HA -0.218 4.252 4.470 0.000 0.000 0.405 339 S C -0.425 174.226 174.600 0.086 0.000 0.913 339 S CA 1.413 59.661 58.200 0.080 0.000 1.288 339 S CB -1.326 61.908 63.200 0.056 0.000 0.905 339 S HN 0.745 nan 8.310 nan 0.000 0.550 340 E N 0.039 120.312 120.200 0.123 0.000 2.366 340 E HA 0.716 5.066 4.350 0.000 0.000 0.278 340 E C -0.534 176.163 176.600 0.161 0.000 0.923 340 E CA -1.180 55.277 56.400 0.094 0.000 0.761 340 E CB 1.743 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 0.401 4.571 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 1.162 39.056 38.000 -0.176 0.000 1.387 341 I HN 0.428 nan 8.210 nan 0.000 0.478 342 V N 8.330 128.296 119.914 0.087 0.000 2.378 342 V HA 0.242 4.362 4.120 0.000 0.000 0.288 342 V C -0.838 175.379 176.094 0.205 0.000 1.016 342 V CA -0.425 61.931 62.300 0.094 0.000 0.840 342 V CB 1.403 33.224 31.823 -0.003 0.000 0.994 342 V HN 0.699 nan 8.190 nan 0.000 0.431 343 W N 5.052 126.357 121.300 0.009 0.000 2.338 343 W HA 0.620 5.280 4.660 0.000 0.000 0.307 343 W C 0.106 176.663 176.519 0.064 0.000 1.167 343 W CA -0.638 56.720 57.345 0.021 0.000 1.208 343 W CB 1.518 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 4.428 120.415 115.700 0.477 0.000 2.482 344 S HA 0.789 5.259 4.470 0.000 0.000 0.303 344 S C -1.510 173.156 174.600 0.110 0.000 1.091 344 S CA -0.515 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 5.845 125.744 119.914 -0.024 0.000 2.686 345 V HA 0.430 4.550 4.120 0.000 0.000 0.306 345 V C 0.903 177.022 176.094 0.041 0.000 1.065 345 V CA -0.749 61.561 62.300 0.016 0.000 0.894 345 V CB 1.947 33.749 31.823 -0.033 0.000 1.004 345 V HN 0.971 nan 8.190 nan 0.000 0.424 346 K N 1.874 122.316 120.400 0.070 0.000 1.995 346 K HA 0.121 4.441 4.320 0.000 0.000 0.207 346 K C 0.576 177.204 176.600 0.046 0.000 1.041 346 K CA 0.970 57.287 56.287 0.049 0.000 0.942 346 K CB 0.183 32.711 32.500 0.047 0.000 0.731 346 K HN 0.631 nan 8.250 nan 0.000 0.439 347 S N -0.362 115.377 115.700 0.066 0.000 2.503 347 S HA 0.490 4.960 4.470 0.000 0.000 0.301 347 S C -1.425 173.254 174.600 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 -1.756 56.162 58.000 -0.136 0.000 0.988 348 F CB 1.761 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 -0.468 176.712 177.300 -0.199 0.000 1.244 349 P CA -0.287 62.680 63.100 -0.222 0.000 0.801 349 P CB 1.019 32.599 31.700 -0.201 0.000 1.006 350 G N -0.164 108.554 108.800 -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 -0.148 44.969 45.100 0.029 0.000 0.841 350 G HN 0.805 nan 8.290 nan 0.000 0.527 351 G N 0.092 108.964 108.800 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 0.658 45.788 45.100 0.049 0.000 0.641 351 G HN 0.784 nan 8.290 nan 0.000 0.530 352 K N 0.639 120.970 120.400 -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 -0.658 55.503 56.287 -0.210 0.000 0.808 352 K CB 1.679 33.981 32.500 -0.330 0.000 1.189 352 K HN 0.476 nan 8.250 nan 0.000 0.428 353 E N 2.583 122.719 120.200 -0.107 0.000 2.145 353 E HA 0.266 4.616 4.350 0.000 0.000 0.270 353 E C -1.132 175.632 176.600 0.274 0.000 0.906 353 E CA -0.716 55.698 56.400 0.023 0.000 0.761 353 E CB 1.009 30.760 29.700 0.086 0.000 1.116 353 E HN 0.463 nan 8.360 nan 0.000 0.408 354 Y N 2.018 122.411 120.300 0.154 0.000 2.457 354 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 354 Y C -0.412 175.684 175.900 0.326 0.000 1.119 354 Y CA -1.629 56.591 58.100 0.200 0.000 1.143 354 Y CB 1.858 40.438 38.460 0.200 0.000 1.230 354 Y HN 0.413 nan 8.280 nan 0.000 0.469 355 L N 4.087 125.572 121.223 0.435 0.000 2.346 355 L HA 0.523 4.863 4.340 0.000 0.000 0.276 355 L C -0.959 175.981 176.870 0.116 0.000 1.006 355 L CA -0.893 54.112 54.840 0.274 0.000 0.817 355 L CB 1.651 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 5.530 125.062 119.600 -0.114 0.000 2.327 356 M HA 0.517 4.997 4.480 0.000 0.000 0.298 356 M C -1.644 174.442 176.300 -0.357 0.000 1.065 356 M CA -0.471 54.490 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 2.983 123.281 120.500 -0.337 0.000 2.533 357 R HA 0.870 5.210 4.340 0.000 0.000 0.288 357 R C -2.031 174.034 176.300 -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 -0.164 0.000 1.195 357 R HN 0.833 nan 8.270 nan 0.000 0.438 358 A N 3.950 126.512 122.820 -0.429 0.000 2.455 358 A HA 0.600 4.920 4.320 0.000 0.000 0.300 358 A C -1.530 175.812 177.584 -0.404 0.000 1.040 358 A CA -0.774 51.020 52.037 -0.404 0.000 0.697 358 A CB 1.166 19.896 19.000 -0.449 0.000 1.265 358 A HN 0.817 nan 8.150 nan 0.000 0.407 359 H N 0.913 120.008 119.070 0.042 0.000 2.731 359 H HA 0.844 5.400 4.556 0.000 0.000 0.368 359 H C -0.829 174.474 175.328 -0.042 0.000 1.168 359 H CA -0.372 55.588 56.048 -0.148 0.000 1.181 359 H CB 1.763 31.453 29.762 -0.119 0.000 1.743 359 H HN 0.797 nan 8.280 nan 0.000 0.547 360 F N -1.562 118.428 119.950 0.067 0.000 3.215 360 F HA 0.739 5.266 4.527 0.000 0.000 0.326 360 F C -0.376 175.403 175.800 -0.034 0.000 1.189 360 F CA -0.954 57.011 58.000 -0.059 0.000 0.905 360 F CB 0.909 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 0.164 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 31.728 31.700 0.046 0.000 0.871 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.042 177.285 177.300 0.046 0.000 1.195 375 P CA -0.114 63.007 63.100 0.036 0.000 0.768 375 P CB 0.452 32.158 31.700 0.011 0.000 0.838 376 I N 2.101 122.705 120.570 0.057 0.000 2.441 376 I HA 0.256 4.426 4.170 0.000 0.000 0.287 376 I C 0.198 176.339 176.117 0.041 0.000 1.049 376 I CA 0.163 61.508 61.300 0.075 0.000 1.381 376 I CB 0.522 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 7.125 122.838 115.700 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 -0.417 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 0.823 nan 8.310 nan 0.000 0.521 378 V N -2.102 117.689 119.914 -0.205 0.000 3.147 378 V HA 0.737 4.857 4.120 0.000 0.000 0.299 378 V C -1.634 174.162 176.094 -0.497 0.000 1.302 378 V CA -1.071 61.042 62.300 -0.311 0.000 1.015 378 V CB 1.390 33.090 31.823 -0.205 0.000 1.086 378 V HN 1.076 nan 8.190 nan 0.000 0.437 379 K N 2.752 122.867 120.400 -0.475 0.000 2.371 379 K HA 0.855 5.175 4.320 0.000 0.000 0.251 379 K C -1.319 175.072 176.600 -0.349 0.000 0.934 379 K CA -0.488 55.488 56.287 -0.519 0.000 0.798 379 K CB 2.476 34.806 32.500 -0.284 0.000 1.204 379 K HN 0.707 nan 8.250 nan 0.000 0.427 380 F N -0.588 119.241 119.950 -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 0.625 39.445 39.000 -0.299 0.000 1.578 380 F HN 0.577 nan 8.300 nan 0.000 0.500 381 E N -0.349 119.910 120.200 0.099 0.000 2.745 381 E HA 0.518 4.868 4.350 0.000 0.000 0.306 381 E C -2.270 174.190 176.600 -0.233 0.000 1.090 381 E CA -0.404 55.958 56.400 -0.062 0.000 0.893 381 E CB 1.992 31.693 29.700 0.001 0.000 1.205 381 E HN 0.682 nan 8.360 nan 0.000 0.438 382 I N 4.949 125.372 120.570 -0.245 0.000 2.542 382 I HA 0.299 4.469 4.170 0.000 0.000 0.278 382 I C -2.493 173.570 176.117 -0.089 0.000 1.069 382 I CA -1.998 59.138 61.300 -0.272 0.000 1.100 382 I CB 1.774 39.501 38.000 -0.456 0.000 1.204 382 I HN 0.236 nan 8.210 nan 0.000 0.470 383 P HA 0.024 nan 4.420 nan 0.000 0.269 383 P C -0.693 176.665 177.300 0.097 0.000 1.215 383 P CA 0.313 63.345 63.100 -0.113 0.000 0.780 383 P CB 0.141 31.562 31.700 -0.464 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 0.022 176.073 175.900 0.251 0.000 1.476 384 Y CA -0.321 57.996 58.100 0.363 0.000 0.866 384 Y CB -1.738 36.873 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 0.569 5.096 4.527 0.000 0.000 0.308 385 F C -1.025 174.702 175.800 -0.121 0.000 1.126 385 F CA -0.808 57.153 58.000 -0.066 0.000 0.959 385 F CB 2.025 40.996 39.000 -0.047 0.000 1.297 385 F HN -0.115 nan 8.300 nan 0.000 0.441 386 T N 2.867 116.699 114.554 -1.203 0.000 3.160 386 T HA 0.162 4.512 4.350 0.000 0.000 0.346 386 T C 0.580 174.790 174.700 -0.817 0.000 1.027 386 T CA -0.269 61.386 62.100 -0.741 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 1.956 116.207 114.554 -0.505 0.000 2.680 387 T HA -0.234 4.116 4.350 0.000 0.000 0.268 387 T C 2.425 177.022 174.700 -0.172 0.000 1.033 387 T CA 2.379 64.374 62.100 -0.176 0.000 1.152 387 T CB -0.217 68.699 68.868 0.081 0.000 0.859 387 T HN 0.740 nan 8.240 nan 0.000 0.452 388 S N 0.377 115.992 115.700 -0.141 0.000 2.353 388 S HA 0.020 4.490 4.470 0.000 0.000 0.222 388 S C 2.030 176.559 174.600 -0.118 0.000 1.035 388 S CA 1.946 60.100 58.200 -0.075 0.000 1.025 388 S CB -0.611 62.592 63.200 0.007 0.000 0.902 388 S HN 0.916 nan 8.310 nan 0.000 0.440 389 G N 0.368 109.047 108.800 -0.201 0.000 2.296 389 G HA2 -0.103 3.857 3.960 0.000 0.000 0.188 389 G HA3 -0.103 3.857 3.960 0.000 0.000 0.188 389 G C 0.149 174.941 174.900 -0.179 0.000 1.000 389 G CA -0.122 44.857 45.100 -0.201 0.000 0.672 389 G HN 0.599 nan 8.290 nan 0.000 0.483 390 I N 0.642 121.123 120.570 -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 0.434 61.662 61.300 -0.120 0.000 1.336 390 I CB 0.517 38.473 38.000 -0.073 0.000 1.383 390 I HN 0.148 nan 8.210 nan 0.000 0.617 391 Q N 1.440 121.176 119.800 -0.107 0.000 2.353 391 Q HA 0.397 4.737 4.340 0.000 0.000 0.275 391 Q C -1.588 174.442 176.000 0.049 0.000 1.029 391 Q CA -0.694 55.064 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 2.802 122.832 119.914 0.194 0.000 2.583 392 V HA 0.204 4.324 4.120 0.000 0.000 0.287 392 V C 1.105 177.208 176.094 0.015 0.000 1.051 392 V CA 0.206 62.545 62.300 0.066 0.000 1.010 392 V CB 1.338 33.198 31.823 0.063 0.000 0.988 392 V HN 0.763 nan 8.190 nan 0.000 0.478 393 R N 2.631 123.066 120.500 -0.108 0.000 2.075 393 R HA 0.125 4.465 4.340 0.000 0.000 0.220 393 R C -0.373 175.925 176.300 -0.003 0.000 1.118 393 R CA 0.852 56.880 56.100 -0.121 0.000 0.986 393 R CB 0.403 30.519 30.300 -0.307 0.000 0.884 393 R HN 0.835 nan 8.270 nan 0.000 0.439 394 Y N -2.809 117.519 120.300 0.045 0.000 2.620 394 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 394 Y C -1.937 173.995 175.900 0.053 0.000 1.173 394 Y CA -2.019 56.106 58.100 0.040 0.000 1.076 394 Y CB 0.628 39.110 38.460 0.037 0.000 1.336 394 Y HN -0.193 nan 8.280 nan 0.000 0.459 395 L N 3.768 125.185 121.223 0.323 0.000 2.372 395 L HA 0.628 4.968 4.340 0.000 0.000 0.273 395 L C -1.073 175.916 176.870 0.198 0.000 0.989 395 L CA -0.803 54.190 54.840 0.255 0.000 0.841 395 L CB 1.198 43.356 42.059 0.165 0.000 1.225 395 L HN 0.650 nan 8.230 nan 0.000 0.414 396 K N 4.877 125.398 120.400 0.201 0.000 2.095 396 K HA 0.680 5.000 4.320 0.000 0.000 0.252 396 K C -0.946 175.706 176.600 0.087 0.000 0.977 396 K CA -0.437 55.911 56.287 0.102 0.000 0.900 396 K CB 1.751 34.288 32.500 0.061 0.000 1.060 396 K HN 0.581 nan 8.250 nan 0.000 0.449 397 I N 2.627 123.228 120.570 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 60.856 61.300 0.043 0.000 1.055 397 I CB 1.429 39.464 38.000 0.058 0.000 1.225 397 I HN 0.258 nan 8.210 nan 0.000 0.435 398 I N 4.957 125.539 120.570 0.020 0.000 2.439 398 I HA 0.487 4.657 4.170 0.000 0.000 0.285 398 I C -0.529 175.597 176.117 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 40.104 38.000 0.010 0.000 1.242 398 I HN 0.629 nan 8.210 nan 0.000 0.439 399 E N 5.282 125.498 120.200 0.027 0.000 2.369 399 E HA 0.412 4.762 4.350 0.000 0.000 0.270 399 E C 0.061 176.678 176.600 0.028 0.000 0.909 399 E CA -0.646 55.770 56.400 0.026 0.000 0.775 399 E CB 1.951 31.675 29.700 0.041 0.000 1.270 399 E HN 0.383 nan 8.360 nan 0.000 0.445 400 K N 0.334 120.745 120.400 0.019 0.000 2.032 400 K HA -0.068 4.252 4.320 0.000 0.000 0.209 400 K C 0.432 177.048 176.600 0.027 0.000 1.048 400 K CA 1.496 57.793 56.287 0.016 0.000 0.927 400 K CB -0.404 32.100 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 0.107 4.577 4.470 0.000 0.000 0.320 401 S C 0.615 175.277 174.600 0.104 0.000 1.179 401 S CA -0.488 57.741 58.200 0.049 0.000 1.173 401 S CB 0.452 63.662 63.200 0.017 0.000 1.224 401 S HN 0.307 nan 8.310 nan 0.000 0.542 402 G N 3.258 112.112 108.800 0.091 0.000 2.686 402 G HA2 0.174 4.134 3.960 0.000 0.000 0.280 402 G HA3 0.174 4.134 3.960 0.000 0.000 0.280 402 G C -0.459 174.538 174.900 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 -0.328 119.975 120.300 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 1.456 39.923 38.460 0.012 0.000 1.371 403 Y HN 0.504 nan 8.280 nan 0.000 0.564 404 Q N 1.661 121.224 119.800 -0.395 0.000 2.852 404 Q HA 0.938 5.278 4.340 0.000 0.000 0.262 404 Q C -1.756 174.284 176.000 0.066 0.000 1.051 404 Q CA -1.046 54.630 55.803 -0.211 0.000 0.894 404 Q CB 2.457 30.976 28.738 -0.366 0.000 1.381 404 Q HN 0.780 nan 8.270 nan 0.000 0.501 405 A N -0.115 122.742 122.820 0.061 0.000 2.566 405 A HA 0.608 4.928 4.320 0.000 0.000 0.290 405 A C -1.651 176.010 177.584 0.128 0.000 1.071 405 A CA -0.905 51.222 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 -2.545 173.749 176.117 0.295 0.000 1.012 406 I CA -1.746 59.686 61.300 0.220 0.000 1.119 406 I CB 2.328 40.506 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 -0.436 62.800 63.100 0.226 0.000 0.869 407 P CB 1.061 32.835 31.700 0.123 0.000 0.988 408 W N 2.513 123.640 121.300 -0.289 0.000 2.666 408 W HA 0.538 5.198 4.660 0.000 0.000 0.334 408 W C -0.492 175.832 176.519 -0.326 0.000 1.051 408 W CA -0.787 56.331 57.345 -0.379 0.000 1.224 408 W CB 1.196 30.251 29.460 -0.676 0.000 1.405 408 W HN 0.043 nan 8.180 nan 0.000 0.513 409 V N 2.358 122.238 119.914 -0.056 0.000 3.158 409 V HA 0.815 4.935 4.120 0.000 0.000 0.315 409 V C -0.417 175.566 176.094 -0.184 0.000 1.148 409 V CA -1.520 60.669 62.300 -0.186 0.000 1.042 409 V CB 2.363 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 0.473 120.823 120.500 -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 -0.765 55.304 56.100 -0.051 0.000 0.959 410 R CB 0.763 31.151 30.300 0.147 0.000 1.259 410 R HN 0.591 nan 8.270 nan 0.000 0.453 411 Y N 3.365 123.799 120.300 0.224 0.000 2.364 411 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 411 Y C 0.066 176.072 175.900 0.176 0.000 0.975 411 Y CA -1.066 57.134 58.100 0.166 0.000 1.089 411 Y CB 2.347 40.906 38.460 0.165 0.000 1.192 411 Y HN 0.350 nan 8.280 nan 0.000 0.454 412 I N 2.148 122.881 120.570 0.272 0.000 2.692 412 I HA 0.329 4.499 4.170 0.000 0.000 0.293 412 I C -1.076 175.110 176.117 0.116 0.000 1.200 412 I CA -0.731 60.668 61.300 0.165 0.000 1.036 412 I CB 2.678 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 4.961 119.548 114.554 0.056 0.000 3.064 413 T HA 0.390 4.740 4.350 0.000 0.000 0.367 413 T C -0.238 174.355 174.700 -0.179 0.000 1.202 413 T CA -0.587 61.514 62.100 0.002 0.000 1.133 413 T CB 0.786 69.720 68.868 0.111 0.000 1.074 413 T HN 0.544 nan 8.240 nan 0.000 0.519 414 Q N 2.330 122.147 119.800 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 1.165 30.012 28.738 0.181 0.000 2.121 414 Q HN 0.564 nan 8.270 nan 0.000 0.455 415 N N -2.400 116.541 118.700 0.402 0.000 5.259 415 N HA -0.087 4.653 4.740 0.000 0.000 0.246 415 N C -1.123 174.315 175.510 -0.120 0.000 1.120 415 N CA 0.631 53.780 53.050 0.166 0.000 0.742 415 N CB -0.497 38.142 38.487 0.253 0.000 1.678 415 N HN 0.705 nan 8.380 nan 0.000 0.422 416 G N -0.480 108.257 108.800 -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 -0.169 0.000 0.771 416 G HN 0.582 nan 8.290 nan 0.000 0.956 417 D N 0.527 120.912 120.400 -0.024 0.000 2.417 417 D HA -0.063 4.577 4.640 0.000 0.000 0.240 417 D C -0.175 176.121 176.300 -0.006 0.000 1.062 417 D CA 0.205 54.196 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 0.314 nan 8.370 nan 0.000 0.528 418 Y N 2.218 122.419 120.300 -0.165 0.000 2.683 418 Y HA 0.014 4.564 4.550 0.000 0.000 0.355 418 Y C 0.372 176.184 175.900 -0.147 0.000 1.199 418 Y CA 0.323 58.320 58.100 -0.172 0.000 1.654 418 Y CB -0.373 37.901 38.460 -0.310 0.000 1.361 418 Y HN -0.116 nan 8.280 nan 0.000 0.493 419 Q N 4.763 124.458 119.800 -0.175 0.000 2.342 419 Q HA 0.672 5.012 4.340 0.000 0.000 0.267 419 Q C -1.314 174.598 176.000 -0.147 0.000 1.038 419 Q CA -0.894 54.838 55.803 -0.117 0.000 0.832 419 Q CB 2.517 31.208 28.738 -0.077 0.000 1.323 419 Q HN 0.535 nan 8.270 nan 0.000 0.448 420 L N 1.717 122.898 121.223 -0.071 0.000 2.408 420 L HA 0.616 4.956 4.340 0.000 0.000 0.268 420 L C -0.298 176.578 176.870 0.010 0.000 0.986 420 L CA -0.864 53.953 54.840 -0.039 0.000 0.820 420 L CB 2.102 44.169 42.059 0.014 0.000 1.303 420 L HN 0.465 nan 8.230 nan 0.000 0.411 421 R N 0.579 121.087 120.500 0.013 0.000 2.608 421 R HA 0.788 5.128 4.340 0.000 0.000 0.255 421 R C -0.941 175.388 176.300 0.048 0.000 1.086 421 R CA -0.660 55.456 56.100 0.027 0.000 1.125 421 R CB 1.652 31.959 30.300 0.011 0.000 1.193 421 R HN 0.535 nan 8.270 nan 0.000 0.553 422 T N 1.538 116.119 114.554 0.044 0.000 3.705 422 T HA 0.185 4.535 4.350 0.000 0.000 0.342 422 T C -1.119 173.603 174.700 0.035 0.000 1.043 422 T CA -0.793 61.334 62.100 0.044 0.000 1.071 422 T CB 1.767 70.670 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 0.024 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