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_R 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 1.167 123.841 122.820 -0.243 0.000 2.409 3 A HA 0.733 5.053 4.320 -0.000 0.000 0.267 3 A C 0.533 177.984 177.584 -0.222 0.000 1.127 3 A CA 0.203 52.133 52.037 -0.178 0.000 0.795 3 A CB 0.194 19.127 19.000 -0.111 0.000 1.061 3 A HN 0.730 nan 8.150 nan 0.000 0.502 4 S N 0.453 116.056 115.700 -0.161 0.000 2.603 4 S HA 0.547 5.017 4.470 -0.000 0.000 0.232 4 S C 0.283 174.869 174.600 -0.024 0.000 1.016 4 S CA 0.499 58.619 58.200 -0.134 0.000 0.976 4 S CB 0.250 63.370 63.200 -0.133 0.000 0.921 4 S HN 1.464 nan 8.310 nan 0.000 0.516 5 A N 0.765 123.577 122.820 -0.013 0.000 2.599 5 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 5 A C -1.698 175.930 177.584 0.073 0.000 1.055 5 A CA -0.551 51.527 52.037 0.068 0.000 0.683 5 A CB 1.078 20.166 19.000 0.146 0.000 1.278 5 A HN 0.111 nan 8.150 nan 0.000 0.412 6 V N 1.796 121.735 119.914 0.041 0.000 2.668 6 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 6 V C -1.268 174.845 176.094 0.031 0.000 1.071 6 V CA -0.506 61.834 62.300 0.066 0.000 0.894 6 V CB 1.247 33.056 31.823 -0.024 0.000 1.008 6 V HN 0.858 nan 8.190 nan 0.000 0.425 7 Y N 2.739 122.971 120.300 -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 -1.640 56.392 58.100 -0.112 0.000 1.173 7 Y CB 1.922 40.304 38.460 -0.129 0.000 1.361 7 Y HN 0.308 nan 8.280 nan 0.000 0.545 8 V N 2.470 122.427 119.914 0.071 0.000 2.610 8 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 8 V C -0.848 175.239 176.094 -0.011 0.000 1.055 8 V CA -0.793 61.491 62.300 -0.028 0.000 0.902 8 V CB 1.103 32.847 31.823 -0.132 0.000 1.030 8 V HN 0.518 nan 8.190 nan 0.000 0.448 9 L N 3.226 124.456 121.223 0.012 0.000 2.298 9 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 9 L C -0.554 176.311 176.870 -0.009 0.000 1.010 9 L CA -0.811 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 0.777 177.022 176.300 -0.092 0.000 1.042 10 D CA -0.639 53.311 54.000 -0.083 0.000 0.841 10 D CB 2.066 42.834 40.800 -0.053 0.000 1.223 10 D HN 0.290 nan 8.370 nan 0.000 0.470 11 L N 2.211 123.291 121.223 -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 -1.773 40.189 42.059 -0.160 0.000 0.979 11 L HN 0.689 nan 8.230 nan 0.000 0.435 12 K N -0.432 119.969 120.400 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 1.837 58.145 56.287 0.035 0.000 0.929 12 K CB -0.497 32.012 32.500 0.015 0.000 0.720 12 K HN 0.683 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 -0.160 174.828 174.900 0.145 0.000 0.984 13 G CA 0.339 45.573 45.100 0.224 0.000 0.660 13 G HN 0.414 nan 8.290 nan 0.000 0.525 14 K N 0.554 121.013 120.400 0.097 0.000 2.118 14 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 14 K C 0.884 177.531 176.600 0.080 0.000 0.991 14 K CA -0.492 55.843 56.287 0.079 0.000 0.916 14 K CB 1.592 34.127 32.500 0.060 0.000 1.041 14 K HN 0.465 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 0.843 176.993 176.094 0.095 0.000 1.003 15 V CA 0.127 62.499 62.300 0.120 0.000 1.120 15 V CB 0.229 32.143 31.823 0.152 0.000 0.937 15 V HN 0.802 nan 8.190 nan 0.000 0.476 16 L N 7.307 128.572 121.223 0.071 0.000 2.130 16 L HA 0.449 4.789 4.340 -0.000 0.000 0.200 16 L C 0.490 177.394 176.870 0.057 0.000 1.075 16 L CA 1.464 56.330 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 -0.455 120.113 120.570 -0.003 0.000 2.746 17 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 17 I C -1.527 174.508 176.117 -0.137 0.000 1.600 17 I CA -0.375 60.907 61.300 -0.030 0.000 1.019 17 I CB 1.275 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 4.891 124.079 119.300 -0.187 0.000 3.253 18 C HA 0.920 5.380 4.460 -0.000 0.000 0.362 18 C C -1.410 173.412 174.990 -0.280 0.000 1.487 18 C CA -0.757 58.092 59.018 -0.281 0.000 1.179 18 C CB 1.958 29.432 27.740 -0.444 0.000 1.660 18 C HN 1.102 nan 8.230 nan 0.000 0.438 19 R N 1.494 121.851 120.500 -0.239 0.000 2.651 19 R HA 0.605 4.945 4.340 -0.000 0.000 0.278 19 R C -1.644 174.591 176.300 -0.107 0.000 1.010 19 R CA -0.488 55.518 56.100 -0.158 0.000 0.896 19 R CB 1.094 31.306 30.300 -0.147 0.000 1.211 19 R HN 0.902 nan 8.270 nan 0.000 0.456 20 N N 3.952 122.569 118.700 -0.138 0.000 2.527 20 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 20 N C -0.674 174.818 175.510 -0.029 0.000 0.999 20 N CA -0.064 52.956 53.050 -0.049 0.000 0.935 20 N CB 0.407 38.857 38.487 -0.061 0.000 1.132 20 N HN 0.572 nan 8.380 nan 0.000 0.511 21 Y N 1.910 122.187 120.300 -0.038 0.000 2.490 21 Y HA 0.231 4.781 4.550 -0.000 0.000 0.281 21 Y C 1.510 177.389 175.900 -0.035 0.000 1.174 21 Y CA 0.026 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 -1.372 119.168 120.500 0.067 0.000 3.768 22 R HA 0.639 4.979 4.340 -0.000 0.000 0.220 22 R C -0.848 175.472 176.300 0.034 0.000 1.021 22 R CA -0.253 55.832 56.100 -0.025 0.000 0.793 22 R CB 0.324 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 -1.785 173.129 174.900 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 1.616 122.025 120.400 0.016 0.000 2.964 24 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 24 D C 1.034 177.347 176.300 0.021 0.000 1.223 24 D CA -0.660 53.349 54.000 0.014 0.000 0.889 24 D CB 2.455 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 1.493 121.422 119.914 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 1.089 63.404 62.300 0.025 0.000 1.235 25 V CB -1.315 30.525 31.823 0.029 0.000 1.001 25 V HN 0.688 nan 8.190 nan 0.000 0.563 26 D N 1.088 121.508 120.400 0.032 0.000 4.769 26 D HA -0.405 4.235 4.640 -0.000 0.000 0.434 26 D C 1.874 178.217 176.300 0.072 0.000 1.471 26 D CA 2.884 56.931 54.000 0.079 0.000 1.222 26 D CB -0.179 40.666 40.800 0.075 0.000 0.703 26 D HN 0.438 nan 8.370 nan 0.000 0.751 27 M N -0.173 119.458 119.600 0.053 0.000 2.168 27 M HA -0.276 4.204 4.480 -0.000 0.000 0.248 27 M C 2.061 178.365 176.300 0.007 0.000 1.086 27 M CA 1.933 57.258 55.300 0.042 0.000 1.070 27 M CB -0.339 32.280 32.600 0.031 0.000 1.332 27 M HN 0.109 nan 8.290 nan 0.000 0.399 28 S N -0.980 114.690 115.700 -0.049 0.000 2.479 28 S HA -0.010 4.460 4.470 -0.000 0.000 0.157 28 S C 1.164 175.568 174.600 -0.327 0.000 1.101 28 S CA 0.081 58.172 58.200 -0.181 0.000 1.696 28 S CB -0.185 62.908 63.200 -0.179 0.000 0.580 28 S HN 0.292 nan 8.310 nan 0.000 0.407 29 E N 0.655 120.551 120.200 -0.508 0.000 2.816 29 E HA -0.288 4.062 4.350 -0.000 0.000 0.235 29 E C 1.700 178.232 176.600 -0.113 0.000 0.972 29 E CA 1.747 57.906 56.400 -0.402 0.000 1.534 29 E CB -1.485 28.164 29.700 -0.086 0.000 1.465 29 E HN 0.308 nan 8.360 nan 0.000 0.464 30 V N 0.657 120.535 119.914 -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 3.030 65.272 62.300 -0.097 0.000 1.057 30 V CB -0.372 31.283 31.823 -0.280 0.000 0.653 30 V HN 0.461 nan 8.190 nan 0.000 0.450 31 E N -0.902 119.281 120.200 -0.028 0.000 2.058 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 31 E C 2.024 178.706 176.600 0.137 0.000 0.997 31 E CA 1.941 58.369 56.400 0.047 0.000 0.801 31 E CB -0.326 29.394 29.700 0.034 0.000 0.746 31 E HN 0.913 nan 8.360 nan 0.000 0.450 32 H N -1.067 118.010 119.070 0.011 0.000 2.489 32 H HA -0.137 4.419 4.556 -0.000 0.000 0.293 32 H C 1.777 177.057 175.328 -0.080 0.000 1.066 32 H CA 0.382 56.413 56.048 -0.028 0.000 1.305 32 H CB -0.126 29.593 29.762 -0.070 0.000 1.386 32 H HN 0.192 nan 8.280 nan 0.000 0.551 33 F N 1.772 121.639 119.950 -0.139 0.000 2.153 33 F HA -0.459 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 0.596 120.097 119.600 -0.166 0.000 2.609 34 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 34 M C -0.749 175.367 176.300 -0.305 0.000 1.061 34 M CA 2.902 58.031 55.300 -0.285 0.000 1.068 34 M CB -2.024 30.580 32.600 0.007 0.000 1.258 34 M HN 0.114 nan 8.290 nan 0.000 0.471 35 P HA -0.230 nan 4.420 nan 0.000 0.218 35 P C 1.792 178.978 177.300 -0.190 0.000 1.165 35 P CA 2.074 65.097 63.100 -0.129 0.000 0.922 35 P CB -0.289 31.374 31.700 -0.062 0.000 0.794 36 I N -1.977 118.455 120.570 -0.229 0.000 2.091 36 I HA -0.274 3.896 4.170 -0.000 0.000 0.239 36 I C 2.347 178.270 176.117 -0.324 0.000 1.061 36 I CA 1.184 62.335 61.300 -0.249 0.000 1.317 36 I CB -0.888 36.942 38.000 -0.284 0.000 1.031 36 I HN -0.046 nan 8.210 nan 0.000 0.401 37 L N 0.827 121.724 121.223 -0.543 0.000 1.978 37 L HA -0.349 3.991 4.340 -0.000 0.000 0.235 37 L C 2.597 179.258 176.870 -0.348 0.000 1.094 37 L CA 2.304 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 0.165 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 2.163 178.386 176.300 -0.127 0.000 1.067 38 M CA 2.577 57.768 55.300 -0.182 0.000 1.073 38 M CB -0.823 31.693 32.600 -0.140 0.000 1.273 38 M HN 0.391 nan 8.290 nan 0.000 0.443 39 E N -0.165 119.965 120.200 -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 1.144 57.500 56.400 -0.073 0.000 0.812 39 E CB -0.102 29.554 29.700 -0.072 0.000 0.743 39 E HN 0.291 nan 8.360 nan 0.000 0.453 40 K N 0.524 120.871 120.400 -0.088 0.000 2.515 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 40 K C 1.622 178.198 176.600 -0.040 0.000 1.038 40 K CA 0.610 56.862 56.287 -0.058 0.000 0.967 40 K CB 0.055 32.516 32.500 -0.065 0.000 0.780 40 K HN 0.265 nan 8.250 nan 0.000 0.483 41 E N 0.369 120.534 120.200 -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 0.236 56.612 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 1.130 121.323 120.200 -0.011 0.000 2.106 42 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 42 E C 1.257 177.877 176.600 0.033 0.000 0.984 42 E CA 0.930 57.345 56.400 0.026 0.000 0.806 42 E CB -0.047 29.678 29.700 0.042 0.000 0.750 42 E HN 0.395 nan 8.360 nan 0.000 0.458 43 E N -0.370 119.840 120.200 0.017 0.000 2.502 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 43 E C 1.176 177.790 176.600 0.023 0.000 1.062 43 E CA 0.339 56.752 56.400 0.021 0.000 0.867 43 E CB 0.052 29.759 29.700 0.011 0.000 0.888 43 E HN 0.343 nan 8.360 nan 0.000 0.510 44 G N 1.699 110.511 108.800 0.020 0.000 2.451 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G C 0.753 175.671 174.900 0.029 0.000 1.033 44 G CA 0.686 45.800 45.100 0.024 0.000 0.633 44 G HN 0.198 nan 8.290 nan 0.000 0.537 45 M N 1.214 120.830 119.600 0.025 0.000 3.763 45 M HA 0.299 4.779 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 -0.210 55.108 55.300 0.029 0.000 1.722 45 M CB -0.950 31.663 32.600 0.022 0.000 1.155 45 M HN 0.365 nan 8.290 nan 0.000 0.528 46 L N 1.187 122.442 121.223 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 54.930 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 5.349 121.147 115.700 0.163 0.000 2.482 47 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 47 S C -1.990 172.771 174.600 0.269 0.000 1.091 47 S CA -1.375 56.921 58.200 0.160 0.000 1.057 47 S CB 1.889 65.149 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 -0.691 176.660 177.300 0.085 0.000 1.251 48 P CA 0.467 63.459 63.100 -0.179 0.000 0.763 48 P CB -0.113 31.456 31.700 -0.219 0.000 1.067 49 I N 0.111 120.813 120.570 0.219 0.000 2.583 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 49 I C -0.311 175.962 176.117 0.259 0.000 1.089 49 I CA -1.255 60.193 61.300 0.248 0.000 1.103 49 I CB 0.973 39.050 38.000 0.128 0.000 1.209 49 I HN -0.216 nan 8.210 nan 0.000 0.484 50 L N 4.086 125.514 121.223 0.342 0.000 2.399 50 L HA 0.803 5.143 4.340 -0.000 0.000 0.265 50 L C 0.674 177.673 176.870 0.214 0.000 1.089 50 L CA -0.163 54.791 54.840 0.189 0.000 0.802 50 L CB 1.259 43.320 42.059 0.002 0.000 1.180 50 L HN 0.646 nan 8.230 nan 0.000 0.454 51 A N 0.763 123.650 122.820 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 1.444 120.600 119.070 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 56.449 56.048 0.140 0.000 1.530 52 H CB 0.862 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 -3.048 105.847 108.800 0.159 0.000 2.173 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.174 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.174 54 G C -0.147 174.848 174.900 0.159 0.000 1.025 54 G CA 0.127 45.307 45.100 0.133 0.000 0.706 54 G HN 1.589 nan 8.290 nan 0.000 0.499 55 V N 0.289 120.348 119.914 0.242 0.000 2.482 55 V HA 0.699 4.819 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 -1.146 61.294 62.300 0.234 0.000 0.856 55 V CB 1.583 33.572 31.823 0.277 0.000 1.001 55 V HN 0.371 nan 8.190 nan 0.000 0.424 56 R N 3.579 124.199 120.500 0.200 0.000 2.536 56 R HA 0.767 5.107 4.340 -0.000 0.000 0.279 56 R C -1.259 175.186 176.300 0.242 0.000 1.001 56 R CA -0.469 55.819 56.100 0.313 0.000 1.027 56 R CB 0.779 31.185 30.300 0.177 0.000 1.096 56 R HN 0.495 nan 8.270 nan 0.000 0.502 57 F N 1.385 121.439 119.950 0.173 0.000 2.499 57 F HA 0.450 4.977 4.527 -0.000 0.000 0.333 57 F C -0.566 175.400 175.800 0.277 0.000 1.138 57 F CA -0.895 57.233 58.000 0.214 0.000 0.945 57 F CB 1.371 40.571 39.000 0.333 0.000 1.181 57 F HN 0.184 nan 8.300 nan 0.000 0.435 58 M N 5.263 125.034 119.600 0.285 0.000 2.180 58 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 58 M C -0.835 175.480 176.300 0.025 0.000 1.125 58 M CA -0.293 55.109 55.300 0.171 0.000 1.031 58 M CB 0.968 33.640 32.600 0.120 0.000 1.623 58 M HN 0.637 nan 8.290 nan 0.000 0.451 59 W N 4.647 125.880 121.300 -0.112 0.000 3.047 59 W HA 0.879 5.539 4.660 0.000 0.000 0.341 59 W C -1.923 174.475 176.519 -0.202 0.000 1.225 59 W CA -1.320 55.941 57.345 -0.139 0.000 1.150 59 W CB 0.801 30.298 29.460 0.062 0.000 1.470 59 W HN 0.753 nan 8.180 nan 0.000 0.578 60 I N 0.027 120.780 120.570 0.305 0.000 2.649 60 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 60 I C -1.205 175.211 176.117 0.499 0.000 1.222 60 I CA -0.942 60.503 61.300 0.241 0.000 1.046 60 I CB 2.348 40.320 38.000 -0.046 0.000 1.272 60 I HN 0.466 nan 8.210 nan 0.000 0.425 61 K N 4.699 125.472 120.400 0.622 0.000 2.183 61 K HA 0.472 4.792 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 -0.384 56.205 56.287 0.503 0.000 0.888 61 K CB 1.056 33.901 32.500 0.575 0.000 1.078 61 K HN 0.855 nan 8.250 nan 0.000 0.459 62 H N 2.542 121.662 119.070 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 -0.545 55.513 56.048 0.017 0.000 1.174 62 H CB 0.989 30.730 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 1.214 54.213 53.050 -0.085 0.000 0.817 63 N CB -0.262 38.196 38.487 -0.048 0.000 1.063 63 N HN 0.805 nan 8.380 nan 0.000 0.513 64 N N 0.331 118.976 118.700 -0.090 0.000 2.900 64 N HA -0.230 4.510 4.740 -0.000 0.000 0.240 64 N C -1.308 174.107 175.510 -0.159 0.000 0.953 64 N CA 1.140 54.116 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 0.804 121.942 121.223 -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 1.383 43.407 42.059 -0.058 0.000 1.248 65 L HN -0.052 nan 8.230 nan 0.000 0.404 66 Y N 3.281 123.587 120.300 0.010 0.000 2.316 66 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 66 Y C -0.083 175.800 175.900 -0.027 0.000 1.083 66 Y CA -0.695 57.419 58.100 0.024 0.000 1.206 66 Y CB 1.698 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 4.782 126.118 121.223 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 54.176 54.840 0.038 0.000 0.815 67 L CB 1.486 43.532 42.059 -0.022 0.000 1.247 67 L HN 0.397 nan 8.230 nan 0.000 0.421 68 V N 3.221 123.102 119.914 -0.056 0.000 3.049 68 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 68 V C -0.436 175.619 176.094 -0.065 0.000 1.148 68 V CA -0.517 61.731 62.300 -0.087 0.000 0.990 68 V CB 1.627 33.276 31.823 -0.289 0.000 1.039 68 V HN 0.946 nan 8.190 nan 0.000 0.430 69 A N 1.508 124.278 122.820 -0.083 0.000 2.386 69 A HA 1.005 5.325 4.320 -0.000 0.000 0.308 69 A C -0.415 177.076 177.584 -0.156 0.000 1.128 69 A CA -0.614 51.373 52.037 -0.083 0.000 0.789 69 A CB 2.019 20.965 19.000 -0.091 0.000 1.325 69 A HN 0.799 nan 8.150 nan 0.000 0.437 70 T N 0.675 115.141 114.554 -0.148 0.000 2.916 70 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 70 T C -0.751 173.854 174.700 -0.159 0.000 1.119 70 T CA -0.170 61.775 62.100 -0.259 0.000 1.008 70 T CB 1.492 70.205 68.868 -0.260 0.000 1.129 70 T HN 1.574 nan 8.240 nan 0.000 0.480 71 S N 1.040 116.648 115.700 -0.152 0.000 2.543 71 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 71 S C 0.014 174.583 174.600 -0.052 0.000 1.149 71 S CA -0.780 57.365 58.200 -0.092 0.000 0.866 71 S CB 2.127 65.285 63.200 -0.070 0.000 1.111 71 S HN 0.734 nan 8.310 nan 0.000 0.457 72 K N 1.681 122.061 120.400 -0.035 0.000 2.244 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 72 K C 0.600 177.206 176.600 0.011 0.000 1.052 72 K CA 0.138 56.426 56.287 0.002 0.000 0.980 72 K CB -0.004 32.500 32.500 0.007 0.000 0.838 72 K HN 0.619 nan 8.250 nan 0.000 0.481 73 K N 1.152 121.549 120.400 -0.005 0.000 2.273 73 K HA 0.038 4.358 4.320 -0.000 0.000 0.240 73 K C 0.030 176.633 176.600 0.005 0.000 1.056 73 K CA -0.515 55.774 56.287 0.004 0.000 0.910 73 K CB 0.263 32.762 32.500 -0.002 0.000 1.196 73 K HN -0.025 nan 8.250 nan 0.000 0.509 74 N N 1.012 119.718 118.700 0.011 0.000 2.448 74 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 74 N C -1.010 174.501 175.510 0.001 0.000 1.136 74 N CA -0.024 53.033 53.050 0.012 0.000 0.953 74 N CB 0.315 38.812 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 0.181 4.501 4.320 -0.000 0.000 0.252 75 A C 0.595 178.175 177.584 -0.007 0.000 1.089 75 A CA -0.415 51.613 52.037 -0.016 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 2.072 121.366 119.300 -0.011 0.000 2.534 76 C HA 0.325 4.785 4.460 -0.000 0.000 0.435 76 C C 1.968 176.965 174.990 0.012 0.000 1.329 76 C CA -0.426 58.591 59.018 -0.001 0.000 1.675 76 C CB -2.591 25.150 27.740 0.001 0.000 2.384 76 C HN 0.613 nan 8.230 nan 0.000 0.605 77 V N 2.584 122.505 119.914 0.012 0.000 2.308 77 V HA -0.452 3.668 4.120 -0.000 0.000 0.251 77 V C 2.630 178.755 176.094 0.053 0.000 1.055 77 V CA 2.951 65.267 62.300 0.027 0.000 1.105 77 V CB -1.685 30.083 31.823 -0.092 0.000 0.785 77 V HN 0.796 nan 8.190 nan 0.000 0.479 78 S N 0.783 116.470 115.700 -0.021 0.000 2.457 78 S HA -0.352 4.118 4.470 -0.000 0.000 0.269 78 S C 1.612 176.264 174.600 0.087 0.000 1.139 78 S CA 2.511 60.711 58.200 0.001 0.000 1.176 78 S CB -1.144 62.049 63.200 -0.013 0.000 1.088 78 S HN 0.522 nan 8.310 nan 0.000 0.443 79 L N 1.291 122.563 121.223 0.081 0.000 1.908 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.227 79 L C 2.601 179.587 176.870 0.193 0.000 1.087 79 L CA 1.807 56.711 54.840 0.106 0.000 0.797 79 L CB -1.291 40.805 42.059 0.061 0.000 0.893 79 L HN 0.254 nan 8.230 nan 0.000 0.432 80 V N -0.206 119.822 119.914 0.190 0.000 2.258 80 V HA -0.427 3.693 4.120 -0.000 0.000 0.259 80 V C 2.216 178.419 176.094 0.182 0.000 1.076 80 V CA 2.630 65.052 62.300 0.204 0.000 1.084 80 V CB -0.986 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 0.447 120.406 119.950 0.014 0.000 2.043 81 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 81 F C 2.879 178.717 175.800 0.063 0.000 1.121 81 F CA 2.151 60.154 58.000 0.005 0.000 1.199 81 F CB -1.132 37.854 39.000 -0.024 0.000 0.968 81 F HN 0.133 nan 8.300 nan 0.000 0.478 82 S N -0.089 115.765 115.700 0.258 0.000 2.377 82 S HA -0.289 4.181 4.470 -0.000 0.000 0.224 82 S C 2.085 176.825 174.600 0.233 0.000 1.042 82 S CA 1.634 59.951 58.200 0.195 0.000 1.086 82 S CB -0.942 62.341 63.200 0.138 0.000 0.995 82 S HN 0.310 nan 8.310 nan 0.000 0.428 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 1.983 177.779 175.800 -0.008 0.000 1.137 83 F CA 1.946 59.944 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 0.275 nan 8.300 nan 0.000 0.497 84 L N -0.880 120.096 121.223 -0.412 0.000 1.987 84 L HA -0.378 3.962 4.340 -0.000 0.000 0.230 84 L C 2.559 179.280 176.870 -0.248 0.000 1.089 84 L CA 2.467 56.984 54.840 -0.539 0.000 0.802 84 L CB -1.473 40.336 42.059 -0.417 0.000 0.905 84 L HN 0.323 nan 8.230 nan 0.000 0.441 85 Y N 0.708 120.913 120.300 -0.158 0.000 2.096 85 Y HA -0.375 4.175 4.550 -0.000 0.000 0.278 85 Y C 2.773 178.643 175.900 -0.051 0.000 1.192 85 Y CA 1.862 59.920 58.100 -0.070 0.000 1.143 85 Y CB -0.060 38.391 38.460 -0.016 0.000 0.963 85 Y HN 0.067 nan 8.280 nan 0.000 0.505 86 K N -0.165 120.361 120.400 0.210 0.000 2.044 86 K HA -0.201 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 1.650 58.022 56.287 0.142 0.000 0.927 86 K CB -1.149 31.458 32.500 0.177 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.443 87 V N 1.462 121.338 119.914 -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 2.022 64.225 62.300 -0.161 0.000 1.039 87 V CB -0.825 30.876 31.823 -0.203 0.000 0.647 87 V HN 0.007 nan 8.190 nan 0.000 0.446 88 V N -0.607 119.210 119.914 -0.161 0.000 2.214 88 V HA -0.411 3.709 4.120 -0.000 0.000 0.247 88 V C 2.434 178.414 176.094 -0.189 0.000 1.051 88 V CA 2.626 64.803 62.300 -0.205 0.000 1.003 88 V CB -0.873 30.631 31.823 -0.533 0.000 0.635 88 V HN 0.637 nan 8.190 nan 0.000 0.447 89 Q N -0.216 119.478 119.800 -0.176 0.000 2.094 89 Q HA -0.303 4.037 4.340 -0.000 0.000 0.217 89 Q C 1.902 177.783 176.000 -0.197 0.000 1.046 89 Q CA 3.233 58.974 55.803 -0.105 0.000 0.911 89 Q CB -1.157 27.574 28.738 -0.012 0.000 1.038 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 V N -0.171 119.577 119.914 -0.277 0.000 2.214 90 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 90 V C 2.076 177.878 176.094 -0.486 0.000 1.051 90 V CA 2.311 64.351 62.300 -0.434 0.000 1.003 90 V CB -0.934 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 1.704 121.465 119.950 -0.315 0.000 2.015 91 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 91 F C 2.949 178.214 175.800 -0.892 0.000 1.141 91 F CA 2.084 59.745 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 -0.608 114.918 115.700 -0.291 0.000 2.421 92 S HA -0.355 4.115 4.470 -0.000 0.000 0.239 92 S C 1.876 176.327 174.600 -0.249 0.000 1.054 92 S CA 1.819 59.883 58.200 -0.227 0.000 1.035 92 S CB -0.972 62.160 63.200 -0.114 0.000 0.840 92 S HN 0.635 nan 8.310 nan 0.000 0.475 93 E N 0.019 120.043 120.200 -0.293 0.000 2.076 93 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 93 E C 1.785 178.263 176.600 -0.203 0.000 0.979 93 E CA 0.707 56.963 56.400 -0.240 0.000 0.807 93 E CB -0.214 29.305 29.700 -0.301 0.000 0.761 93 E HN 0.789 nan 8.360 nan 0.000 0.454 94 Y N -0.647 119.418 120.300 -0.392 0.000 2.274 94 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 94 Y C 0.212 176.058 175.900 -0.090 0.000 1.145 94 Y CA 0.273 58.208 58.100 -0.274 0.000 1.203 94 Y CB 0.302 38.608 38.460 -0.256 0.000 0.984 94 Y HN 0.022 nan 8.280 nan 0.000 0.533 95 F N -3.481 116.609 119.950 0.235 0.000 2.619 95 F HA 0.470 4.997 4.527 0.000 0.000 0.308 95 F C 0.245 176.108 175.800 0.105 0.000 1.097 95 F CA -2.122 55.963 58.000 0.141 0.000 0.953 95 F CB 0.968 40.038 39.000 0.117 0.000 1.287 95 F HN -0.504 nan 8.300 nan 0.000 0.446 96 K N 1.077 121.641 120.400 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 0.172 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 -0.325 120.018 120.200 0.239 0.000 2.343 97 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 97 E C -0.948 175.812 176.600 0.267 0.000 0.895 97 E CA -0.973 55.555 56.400 0.214 0.000 0.767 97 E CB 1.457 31.248 29.700 0.151 0.000 1.248 97 E HN -0.033 nan 8.360 nan 0.000 0.440 98 L N 1.558 122.913 121.223 0.219 0.000 2.439 98 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 98 L C 0.185 177.117 176.870 0.103 0.000 1.179 98 L CA 0.821 55.755 54.840 0.157 0.000 0.828 98 L CB -0.408 41.663 42.059 0.022 0.000 1.106 98 L HN 0.790 nan 8.230 nan 0.000 0.467 99 E N -0.322 119.881 120.200 0.005 0.000 2.500 99 E HA -0.001 4.349 4.350 -0.000 0.000 0.288 99 E C 0.009 176.556 176.600 -0.088 0.000 1.147 99 E CA -0.382 56.005 56.400 -0.023 0.000 0.916 99 E CB 1.166 30.864 29.700 -0.004 0.000 1.181 99 E HN 0.669 nan 8.360 nan 0.000 0.433 100 E N 1.891 122.040 120.200 -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 2.475 58.835 56.400 -0.067 0.000 0.894 101 E CB -0.274 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 0.453 116.048 115.700 -0.176 0.000 2.389 102 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 102 S C 2.029 176.328 174.600 -0.501 0.000 1.048 102 S CA 1.885 59.872 58.200 -0.355 0.000 1.117 102 S CB -0.612 62.383 63.200 -0.341 0.000 1.020 102 S HN 0.344 nan 8.310 nan 0.000 0.430 103 I N 1.211 121.497 120.570 -0.473 0.000 2.118 103 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 103 I C 2.644 178.399 176.117 -0.603 0.000 1.070 103 I CA 1.597 62.541 61.300 -0.592 0.000 1.327 103 I CB -0.470 37.201 38.000 -0.549 0.000 1.034 103 I HN 0.162 nan 8.210 nan 0.000 0.405 104 R N 1.343 121.658 120.500 -0.307 0.000 2.244 104 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 104 R C 1.566 178.090 176.300 0.374 0.000 1.177 104 R CA 1.777 57.983 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 -0.802 119.632 120.400 0.056 0.000 2.429 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 105 D C 0.659 177.058 176.300 0.165 0.000 1.076 105 D CA 0.660 54.727 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 1.128 119.790 118.700 -0.063 0.000 2.617 106 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 106 N C 1.242 176.791 175.510 0.065 0.000 1.317 106 N CA -0.010 53.016 53.050 -0.039 0.000 0.892 106 N CB -0.332 38.030 38.487 -0.208 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.450 107 F N 1.306 121.259 119.950 0.004 0.000 2.132 107 F HA -0.414 4.113 4.527 -0.000 0.000 0.294 107 F C 2.509 178.455 175.800 0.243 0.000 1.157 107 F CA 1.584 59.654 58.000 0.117 0.000 1.258 107 F CB -1.201 37.887 39.000 0.146 0.000 0.927 107 F HN -0.111 nan 8.300 nan 0.000 0.535 108 V N 1.758 121.930 119.914 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 2.778 65.249 62.300 0.285 0.000 1.045 108 V CB -1.357 30.547 31.823 0.135 0.000 0.670 108 V HN 0.545 nan 8.190 nan 0.000 0.469 109 I N -0.712 119.959 120.570 0.168 0.000 2.143 109 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 109 I C 2.385 178.639 176.117 0.228 0.000 1.068 109 I CA 2.387 63.772 61.300 0.142 0.000 1.326 109 I CB -0.887 37.146 38.000 0.054 0.000 1.028 109 I HN 0.289 nan 8.210 nan 0.000 0.412 110 I N 0.181 120.904 120.570 0.255 0.000 2.118 110 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 110 I C 2.757 178.989 176.117 0.192 0.000 1.070 110 I CA 2.081 63.547 61.300 0.277 0.000 1.327 110 I CB -0.697 37.334 38.000 0.052 0.000 1.034 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 Y N 0.985 121.368 120.300 0.139 0.000 2.151 111 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 111 Y C 2.627 178.591 175.900 0.108 0.000 1.166 111 Y CA 1.886 60.051 58.100 0.107 0.000 1.163 111 Y CB -0.401 38.108 38.460 0.083 0.000 0.974 111 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 1.291 57.806 56.400 0.191 0.000 0.840 112 E CB -0.454 29.340 29.700 0.157 0.000 0.786 112 E HN 0.299 nan 8.360 nan 0.000 0.469 113 L N 0.851 122.188 121.223 0.190 0.000 2.056 113 L HA -0.363 3.977 4.340 -0.000 0.000 0.237 113 L C 2.718 179.678 176.870 0.151 0.000 1.106 113 L CA 1.504 56.444 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 2.268 57.252 54.840 0.240 0.000 0.791 114 L CB -0.824 41.360 42.059 0.208 0.000 0.898 114 L HN 0.399 nan 8.230 nan 0.000 0.440 115 D N -0.616 119.895 120.400 0.186 0.000 2.133 115 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 115 D C 2.058 178.448 176.300 0.149 0.000 1.001 115 D CA 1.399 55.487 54.000 0.147 0.000 0.844 115 D CB -0.026 40.832 40.800 0.096 0.000 0.944 115 D HN 0.324 nan 8.370 nan 0.000 0.447 116 E N -0.079 120.186 120.200 0.108 0.000 2.427 116 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 116 E C 2.151 178.734 176.600 -0.028 0.000 1.028 116 E CA 0.152 56.565 56.400 0.022 0.000 0.864 116 E CB 0.045 29.759 29.700 0.024 0.000 0.813 116 E HN 0.441 nan 8.360 nan 0.000 0.514 117 L N -0.212 121.031 121.223 0.034 0.000 2.131 117 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 117 L C 1.570 178.372 176.870 -0.113 0.000 1.087 117 L CA 0.701 55.526 54.840 -0.024 0.000 0.767 117 L CB -0.113 41.997 42.059 0.085 0.000 0.917 117 L HN 0.182 nan 8.230 nan 0.000 0.441 118 M N -2.571 117.032 119.600 0.004 0.000 3.008 118 M HA 0.490 4.970 4.480 -0.000 0.000 0.271 118 M C -2.228 174.190 176.300 0.196 0.000 1.265 118 M CA -0.764 54.502 55.300 -0.057 0.000 0.817 118 M CB 2.967 35.381 32.600 -0.310 0.000 1.638 118 M HN -0.324 nan 8.290 nan 0.000 0.479 119 D N 0.230 120.748 120.400 0.197 0.000 2.927 119 D HA 0.385 5.025 4.640 -0.000 0.000 0.219 119 D C -0.517 176.056 176.300 0.456 0.000 1.248 119 D CA 0.036 54.261 54.000 0.374 0.000 0.861 119 D CB 1.754 42.692 40.800 0.231 0.000 1.677 119 D HN 0.730 nan 8.370 nan 0.000 0.511 120 F N 2.829 122.982 119.950 0.340 0.000 3.087 120 F HA -0.311 4.216 4.527 -0.000 0.000 0.286 120 F C 0.978 176.877 175.800 0.165 0.000 0.810 120 F CA 2.906 61.054 58.000 0.248 0.000 1.024 120 F CB -0.836 38.285 39.000 0.202 0.000 1.278 120 F HN 0.707 nan 8.300 nan 0.000 0.433 121 G N -1.694 107.117 108.800 0.017 0.000 2.472 121 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G C 0.021 174.772 174.900 -0.248 0.000 2.125 121 G CA -0.377 44.557 45.100 -0.277 0.000 1.637 121 G HN 0.524 nan 8.290 nan 0.000 0.548 122 Y N 3.433 123.714 120.300 -0.032 0.000 2.916 122 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 122 Y C -1.880 173.945 175.900 -0.124 0.000 1.282 122 Y CA 0.139 58.206 58.100 -0.054 0.000 1.604 122 Y CB 0.046 38.516 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 0.508 31.814 31.700 -0.656 0.000 1.098 124 Q N 1.897 121.634 119.800 -0.105 0.000 2.244 124 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 124 Q C 0.458 176.365 176.000 -0.156 0.000 1.122 124 Q CA 0.133 55.876 55.803 -0.101 0.000 0.920 124 Q CB -0.435 28.245 28.738 -0.097 0.000 1.186 124 Q HN 0.391 nan 8.270 nan 0.000 0.393 125 T N 2.680 117.148 114.554 -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 0.630 62.644 62.100 -0.144 0.000 1.158 125 T CB 0.088 68.895 68.868 -0.102 0.000 1.078 125 T HN 0.680 nan 8.240 nan 0.000 0.465 126 T N 2.970 117.443 114.554 -0.135 0.000 3.393 126 T HA 0.432 4.782 4.350 -0.000 0.000 0.359 126 T C -1.409 173.235 174.700 -0.094 0.000 1.380 126 T CA -0.880 61.148 62.100 -0.120 0.000 1.132 126 T CB 1.883 70.675 68.868 -0.126 0.000 1.284 126 T HN 0.702 nan 8.240 nan 0.000 0.477 127 D N 0.653 120.999 120.400 -0.090 0.000 2.661 127 D HA 0.424 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 53.757 54.000 -0.089 0.000 0.826 127 D CB 2.424 43.186 40.800 -0.063 0.000 1.542 127 D HN 0.482 nan 8.370 nan 0.000 0.447 128 S N 3.387 118.997 115.700 -0.150 0.000 2.492 128 S HA -0.285 4.185 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 1.299 59.380 58.200 -0.199 0.000 1.203 128 S CB -0.428 62.626 63.200 -0.245 0.000 1.161 128 S HN 0.629 nan 8.310 nan 0.000 0.417 129 K N 1.138 121.498 120.400 -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 1.764 58.042 56.287 -0.015 0.000 0.926 129 K CB -0.647 31.845 32.500 -0.014 0.000 0.713 129 K HN 0.526 nan 8.250 nan 0.000 0.444 130 I N 1.173 121.747 120.570 0.005 0.000 3.387 130 I HA -0.186 3.984 4.170 -0.000 0.000 0.298 130 I C 1.557 177.715 176.117 0.067 0.000 1.311 130 I CA 0.412 61.730 61.300 0.029 0.000 1.318 130 I CB -0.088 37.909 38.000 -0.006 0.000 1.023 130 I HN 0.176 nan 8.210 nan 0.000 0.540 131 L N -0.272 121.000 121.223 0.083 0.000 2.598 131 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 131 L C 2.165 179.164 176.870 0.214 0.000 1.054 131 L CA 0.592 55.521 54.840 0.148 0.000 0.934 131 L CB -0.301 41.790 42.059 0.053 0.000 1.704 131 L HN 0.216 nan 8.230 nan 0.000 0.491 132 Q N 0.773 120.670 119.800 0.162 0.000 2.490 132 Q HA -0.316 4.024 4.340 -0.000 0.000 0.218 132 Q C 1.165 177.247 176.000 0.136 0.000 0.995 132 Q CA 2.274 58.188 55.803 0.185 0.000 0.920 132 Q CB -0.839 27.988 28.738 0.148 0.000 0.925 132 Q HN 0.834 nan 8.270 nan 0.000 0.469 133 E N -0.225 120.054 120.200 0.131 0.000 2.190 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 133 E C 1.203 177.782 176.600 -0.035 0.000 0.978 133 E CA 0.320 56.738 56.400 0.031 0.000 0.839 133 E CB -0.290 29.410 29.700 -0.001 0.000 0.787 133 E HN 0.387 nan 8.360 nan 0.000 0.473 134 F N 1.804 121.778 119.950 0.040 0.000 2.710 134 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 134 F C 0.761 176.590 175.800 0.048 0.000 1.137 134 F CA -0.191 57.833 58.000 0.039 0.000 1.444 134 F CB 0.162 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 -2.920 117.766 120.570 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 -0.422 60.958 61.300 0.133 0.000 1.267 135 I CB 0.366 38.452 38.000 0.143 0.000 1.386 135 I HN -0.173 nan 8.210 nan 0.000 0.476 136 T N 3.595 118.176 114.554 0.044 0.000 2.496 136 T HA -0.122 4.228 4.350 -0.000 0.000 0.254 136 T C 0.828 175.524 174.700 -0.007 0.000 1.161 136 T CA 1.719 63.828 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 1.647 121.432 119.800 -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 1.285 29.995 28.738 -0.047 0.000 1.346 137 Q HN 0.528 nan 8.270 nan 0.000 0.457 138 E N -0.016 120.104 120.200 -0.132 0.000 2.390 138 E HA 0.428 4.778 4.350 -0.000 0.000 0.261 138 E C -0.377 176.059 176.600 -0.274 0.000 1.076 138 E CA -0.074 56.209 56.400 -0.195 0.000 0.905 138 E CB 0.597 30.236 29.700 -0.100 0.000 0.984 138 E HN 0.735 nan 8.360 nan 0.000 0.427 139 G N 1.808 110.428 108.800 -0.300 0.000 2.552 139 G HA2 0.251 4.211 3.960 -0.000 0.000 0.318 139 G HA3 0.251 4.211 3.960 -0.000 0.000 0.318 139 G C -1.013 173.719 174.900 -0.280 0.000 1.240 139 G CA -0.554 44.356 45.100 -0.316 0.000 1.002 139 G HN 0.596 nan 8.290 nan 0.000 0.493 140 H N 0.627 119.731 119.070 0.056 0.000 2.517 140 H HA 0.303 4.859 4.556 -0.000 0.000 0.317 140 H C 0.183 175.575 175.328 0.106 0.000 1.080 140 H CA -0.176 55.905 56.048 0.054 0.000 1.301 140 H CB 1.503 31.269 29.762 0.007 0.000 1.425 140 H HN 0.350 nan 8.280 nan 0.000 0.471 141 K N 1.874 122.428 120.400 0.257 0.000 2.318 141 K HA 0.553 4.873 4.320 -0.000 0.000 0.243 141 K C -0.091 176.613 176.600 0.174 0.000 1.047 141 K CA -0.693 55.755 56.287 0.268 0.000 0.937 141 K CB 0.912 33.540 32.500 0.213 0.000 1.225 141 K HN 0.377 nan 8.250 nan 0.000 0.506 142 L N 1.924 123.242 121.223 0.157 0.000 2.408 142 L HA 0.084 4.423 4.340 -0.000 0.000 0.260 142 L C -0.953 175.967 176.870 0.084 0.000 1.305 142 L CA -0.385 54.511 54.840 0.093 0.000 0.850 142 L CB 1.213 43.306 42.059 0.057 0.000 1.004 142 L HN 0.713 nan 8.230 nan 0.000 0.506 143 E N 0.642 120.883 120.200 0.069 0.000 2.313 143 E HA 0.678 5.028 4.350 -0.000 0.000 0.276 143 E C -0.780 175.839 176.600 0.031 0.000 1.031 143 E CA -0.260 56.169 56.400 0.049 0.000 0.857 143 E CB 1.842 31.564 29.700 0.038 0.000 1.040 143 E HN 0.196 nan 8.360 nan 0.000 0.408 144 T N 1.313 115.881 114.554 0.023 0.000 2.696 144 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 144 T C -0.402 174.303 174.700 0.008 0.000 1.095 144 T CA -0.398 61.712 62.100 0.017 0.000 1.026 144 T CB 1.796 70.677 68.868 0.023 0.000 1.390 144 T HN 0.823 nan 8.240 nan 0.000 0.513 158 S N -1.344 114.322 115.700 -0.055 0.000 2.025 158 S HA -0.322 4.148 4.470 -0.000 0.000 0.231 158 S C 0.644 175.065 174.600 -0.298 0.000 1.075 158 S CA 2.410 60.498 58.200 -0.188 0.000 1.586 158 S CB -1.230 61.821 63.200 -0.248 0.000 2.055 158 S HN 0.682 nan 8.310 nan 0.000 0.569 159 W N 1.973 123.259 121.300 -0.023 0.000 2.800 159 W HA 0.250 4.910 4.660 0.000 0.000 0.249 159 W C 1.188 177.672 176.519 -0.059 0.000 1.294 159 W CA 0.273 57.598 57.345 -0.032 0.000 1.402 159 W CB 0.252 29.696 29.460 -0.027 0.000 1.126 159 W HN 0.157 nan 8.180 nan 0.000 0.652 160 R N 1.238 121.794 120.500 0.093 0.000 2.388 160 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 160 R C 0.530 176.827 176.300 -0.006 0.000 0.959 160 R CA -0.184 55.938 56.100 0.036 0.000 0.851 160 R CB 0.879 31.178 30.300 -0.002 0.000 1.168 160 R HN -0.070 nan 8.270 nan 0.000 0.472 161 S N 2.427 118.119 115.700 -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 63.853 63.200 -0.026 0.000 1.005 161 S HN 0.745 nan 8.310 nan 0.000 0.576 162 E N -1.433 118.757 120.200 -0.017 0.000 2.339 162 E HA 0.528 4.878 4.350 -0.000 0.000 0.262 162 E C 0.147 176.744 176.600 -0.005 0.000 0.934 162 E CA -0.369 56.023 56.400 -0.012 0.000 0.802 162 E CB 1.220 30.910 29.700 -0.017 0.000 1.275 162 E HN 1.242 nan 8.360 nan 0.000 0.427 163 G N 2.209 111.006 108.800 -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 -0.195 174.709 174.900 0.006 0.000 1.030 163 G CA 0.552 45.650 45.100 -0.004 0.000 1.149 163 G HN 0.352 nan 8.290 nan 0.000 0.512 164 I N -0.505 120.074 120.570 0.015 0.000 2.713 164 I HA 0.438 4.608 4.170 -0.000 0.000 0.300 164 I C 0.952 177.091 176.117 0.035 0.000 1.009 164 I CA -0.474 60.848 61.300 0.037 0.000 1.305 164 I CB 1.173 39.203 38.000 0.050 0.000 1.430 164 I HN 0.278 nan 8.210 nan 0.000 0.546 165 K N 2.757 123.194 120.400 0.062 0.000 2.270 165 K HA 0.583 4.903 4.320 -0.000 0.000 0.248 165 K C -1.559 175.103 176.600 0.102 0.000 1.076 165 K CA -0.879 55.430 56.287 0.037 0.000 0.957 165 K CB 0.780 33.294 32.500 0.023 0.000 1.400 165 K HN 0.358 nan 8.250 nan 0.000 0.573 166 Y N 1.022 121.330 120.300 0.013 0.000 2.813 166 Y HA -0.223 4.327 4.550 0.000 0.000 0.028 166 Y C 1.139 177.037 175.900 -0.003 0.000 2.124 166 Y CA 0.184 58.285 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 1.558 121.981 120.400 0.037 0.000 2.267 168 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 168 K C -0.869 175.828 176.600 0.162 0.000 1.078 168 K CA -0.388 55.974 56.287 0.125 0.000 0.903 168 K CB 1.039 33.632 32.500 0.154 0.000 1.111 168 K HN 0.079 nan 8.250 nan 0.000 0.475 169 N N 4.289 123.100 118.700 0.185 0.000 2.442 169 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 169 N C -0.707 174.955 175.510 0.254 0.000 1.138 169 N CA -0.138 53.041 53.050 0.215 0.000 0.956 169 N CB 0.876 39.497 38.487 0.223 0.000 1.067 169 N HN 0.899 nan 8.380 nan 0.000 0.474 170 E N -0.185 120.198 120.200 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 1.435 31.345 29.700 0.350 0.000 1.311 170 E HN 0.042 nan 8.360 nan 0.000 0.460 171 V N 0.829 120.948 119.914 0.341 0.000 2.971 171 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 171 V C -1.566 174.685 176.094 0.261 0.000 1.130 171 V CA -0.806 61.670 62.300 0.294 0.000 0.964 171 V CB 1.780 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 3.643 123.560 119.950 -0.055 0.000 2.507 172 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 172 F C -0.367 175.393 175.800 -0.067 0.000 1.136 172 F CA -0.577 57.368 58.000 -0.091 0.000 0.930 172 F CB 1.884 40.786 39.000 -0.163 0.000 1.166 172 F HN 0.314 nan 8.300 nan 0.000 0.436 173 L N 5.167 126.436 121.223 0.077 0.000 2.372 173 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 173 L C -1.702 175.166 176.870 -0.003 0.000 0.989 173 L CA -0.454 54.401 54.840 0.025 0.000 0.841 173 L CB 0.807 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 5.178 125.581 120.400 0.005 0.000 2.502 174 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 174 D C -0.423 175.896 176.300 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 0.264 nan 8.370 nan 0.000 0.511 175 V N -0.505 119.451 119.914 0.070 0.000 2.513 175 V HA 0.726 4.846 4.120 -0.000 0.000 0.299 175 V C -0.065 176.118 176.094 0.148 0.000 1.035 175 V CA -0.711 61.662 62.300 0.122 0.000 0.889 175 V CB 1.342 33.273 31.823 0.179 0.000 0.988 175 V HN 0.434 nan 8.190 nan 0.000 0.440 176 I N 2.832 123.471 120.570 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 2.643 40.684 38.000 0.069 0.000 1.239 176 I HN 0.697 nan 8.210 nan 0.000 0.421 177 E N 3.880 124.109 120.200 0.048 0.000 2.260 177 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 177 E C -1.199 175.422 176.600 0.036 0.000 0.887 177 E CA -0.742 55.660 56.400 0.004 0.000 0.777 177 E CB 2.618 32.315 29.700 -0.005 0.000 1.205 177 E HN 0.685 nan 8.360 nan 0.000 0.414 178 A N 2.195 125.033 122.820 0.029 0.000 2.306 178 A HA 0.647 4.967 4.320 -0.000 0.000 0.330 178 A C -0.415 177.229 177.584 0.100 0.000 1.146 178 A CA -0.627 51.466 52.037 0.094 0.000 0.827 178 A CB 1.048 20.088 19.000 0.067 0.000 1.178 178 A HN 0.354 nan 8.150 nan 0.000 0.490 179 V N 3.503 123.536 119.914 0.198 0.000 2.266 179 V HA 0.207 4.327 4.120 -0.000 0.000 0.271 179 V C -0.710 175.500 176.094 0.194 0.000 1.032 179 V CA -1.102 61.320 62.300 0.204 0.000 0.806 179 V CB 0.452 32.469 31.823 0.323 0.000 1.052 179 V HN 0.787 nan 8.190 nan 0.000 0.449 180 N N 5.715 124.468 118.700 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 0.018 53.096 53.050 0.047 0.000 0.961 180 N CB 1.768 40.259 38.487 0.006 0.000 1.067 180 N HN 0.549 nan 8.380 nan 0.000 0.468 181 L N 1.529 122.721 121.223 -0.051 0.000 2.415 181 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 181 L C -0.850 175.892 176.870 -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 2.324 123.422 121.223 -0.210 0.000 2.505 182 L HA 0.709 5.049 4.340 -0.000 0.000 0.266 182 L C -1.386 175.366 176.870 -0.196 0.000 0.954 182 L CA -0.668 54.062 54.840 -0.183 0.000 0.852 182 L CB 2.418 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 1.052 120.851 119.914 -0.191 0.000 2.733 183 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 183 V C -0.054 175.991 176.094 -0.083 0.000 1.084 183 V CA -0.577 61.620 62.300 -0.171 0.000 0.905 183 V CB 2.294 33.957 31.823 -0.266 0.000 1.010 183 V HN 0.892 nan 8.190 nan 0.000 0.424 184 S N 3.141 118.811 115.700 -0.049 0.000 2.687 184 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 184 S C 1.478 176.101 174.600 0.038 0.000 1.170 184 S CA 0.048 58.245 58.200 -0.005 0.000 1.008 184 S CB 1.806 65.000 63.200 -0.010 0.000 1.026 184 S HN 1.461 nan 8.310 nan 0.000 0.541 185 A N 1.859 124.711 122.820 0.053 0.000 1.969 185 A HA -0.253 4.067 4.320 -0.000 0.000 0.223 185 A C 1.675 179.309 177.584 0.084 0.000 1.218 185 A CA 2.085 54.168 52.037 0.075 0.000 0.667 185 A CB -1.472 17.554 19.000 0.043 0.000 0.826 185 A HN 0.888 nan 8.150 nan 0.000 0.472 186 N N 0.529 119.259 118.700 0.049 0.000 2.734 186 N HA -0.026 4.714 4.740 -0.000 0.000 0.201 186 N C 1.093 176.640 175.510 0.061 0.000 1.458 186 N CA 0.998 54.073 53.050 0.042 0.000 0.931 186 N CB -0.828 37.667 38.487 0.013 0.000 1.119 186 N HN 0.698 nan 8.380 nan 0.000 0.454 187 G N 1.040 109.920 108.800 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 0.046 174.939 174.900 -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 -1.252 117.401 118.700 -0.078 0.000 2.384 188 N HA 0.468 5.208 4.740 -0.000 0.000 0.301 188 N C 0.138 175.513 175.510 -0.225 0.000 1.133 188 N CA -0.592 52.369 53.050 -0.148 0.000 0.853 188 N CB 2.082 40.508 38.487 -0.102 0.000 1.241 188 N HN -0.046 nan 8.380 nan 0.000 0.502 189 V N 2.732 122.467 119.914 -0.298 0.000 2.555 189 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 189 V C 1.470 177.415 176.094 -0.247 0.000 1.044 189 V CA 0.069 62.173 62.300 -0.326 0.000 1.026 189 V CB 0.598 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 3.625 124.737 121.223 -0.185 0.000 2.433 190 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 190 L C 0.962 177.777 176.870 -0.091 0.000 1.059 190 L CA 0.383 55.150 54.840 -0.121 0.000 0.835 190 L CB 0.132 42.132 42.059 -0.100 0.000 1.076 190 L HN 0.470 nan 8.230 nan 0.000 0.481 191 R N 0.061 120.502 120.500 -0.099 0.000 2.513 191 R HA 0.414 4.754 4.340 -0.000 0.000 0.301 191 R C -1.097 175.166 176.300 -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 32.646 30.300 -0.058 0.000 1.177 191 R HN -0.142 nan 8.270 nan 0.000 0.444 192 S N 2.478 118.164 115.700 -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 57.731 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 3.406 123.603 120.200 -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 -0.014 120.532 120.570 -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 -0.061 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 5.797 125.612 119.914 -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 1.382 33.114 31.823 -0.152 0.000 0.986 195 V HN 0.980 nan 8.190 nan 0.000 0.467 196 G N 3.750 112.092 108.800 -0.764 0.000 2.489 196 G HA2 0.644 4.604 3.960 -0.000 0.000 0.327 196 G HA3 0.644 4.604 3.960 -0.000 0.000 0.327 196 G C -0.957 173.828 174.900 -0.191 0.000 1.189 196 G CA -0.392 44.280 45.100 -0.713 0.000 0.962 196 G HN 1.048 nan 8.290 nan 0.000 0.486 197 S N -0.285 115.485 115.700 0.116 0.000 2.592 197 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 197 S C -0.886 173.785 174.600 0.117 0.000 1.169 197 S CA -0.662 57.614 58.200 0.126 0.000 0.958 197 S CB 0.839 64.058 63.200 0.032 0.000 1.095 197 S HN 0.485 nan 8.310 nan 0.000 0.471 198 I N 4.851 125.466 120.570 0.076 0.000 2.417 198 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 198 I C 0.285 176.371 176.117 -0.050 0.000 1.121 198 I CA -0.455 60.854 61.300 0.016 0.000 1.211 198 I CB 0.399 38.388 38.000 -0.019 0.000 1.492 198 I HN 0.394 nan 8.210 nan 0.000 0.522 199 K N 4.940 125.303 120.400 -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 1.150 120.476 119.600 -0.457 0.000 2.550 200 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 200 M C -1.459 174.557 176.300 -0.473 0.000 1.221 200 M CA -0.636 54.402 55.300 -0.436 0.000 0.873 200 M CB 2.469 34.746 32.600 -0.538 0.000 1.727 200 M HN 0.479 nan 8.290 nan 0.000 0.459 201 R N 2.446 122.807 120.500 -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 -0.284 0.000 0.896 201 R CB 1.906 32.054 30.300 -0.253 0.000 1.187 201 R HN 0.590 nan 8.270 nan 0.000 0.440 202 V N 4.438 124.035 119.914 -0.527 0.000 3.049 202 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 202 V C -1.402 174.225 176.094 -0.778 0.000 1.148 202 V CA -0.756 61.277 62.300 -0.445 0.000 0.990 202 V CB 2.349 34.141 31.823 -0.051 0.000 1.039 202 V HN 0.686 nan 8.190 nan 0.000 0.430 203 F N 2.617 122.615 119.950 0.079 0.000 2.766 203 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 203 F C -0.412 175.443 175.800 0.091 0.000 1.434 203 F CA -0.432 57.614 58.000 0.076 0.000 1.139 203 F CB 0.085 39.124 39.000 0.065 0.000 1.816 203 F HN 0.116 nan 8.300 nan 0.000 0.600 204 L N 0.484 121.830 121.223 0.205 0.000 2.448 204 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 204 L C 0.397 177.334 176.870 0.111 0.000 1.104 204 L CA -0.730 54.200 54.840 0.150 0.000 0.800 204 L CB 1.521 43.635 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 0.430 175.039 174.600 0.016 0.000 1.109 205 S CA 0.123 58.343 58.200 0.035 0.000 1.099 205 S CB 1.541 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 2.647 111.453 108.800 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 -0.456 174.440 174.900 -0.006 0.000 1.412 206 G CA 0.185 45.284 45.100 -0.002 0.000 0.986 206 G HN 0.639 nan 8.290 nan 0.000 0.556 207 M N 2.282 121.875 119.600 -0.012 0.000 2.152 207 M HA 0.516 4.996 4.480 -0.000 0.000 0.215 207 M C -2.944 173.338 176.300 -0.030 0.000 0.987 207 M CA -0.905 54.380 55.300 -0.025 0.000 0.933 207 M CB 1.997 34.584 32.600 -0.023 0.000 2.430 207 M HN 0.279 nan 8.290 nan 0.000 0.373 208 P HA 0.439 nan 4.420 nan 0.000 0.301 208 P C -1.125 176.124 177.300 -0.086 0.000 1.338 208 P CA -0.502 62.573 63.100 -0.042 0.000 0.834 208 P CB 1.157 32.846 31.700 -0.018 0.000 0.967 209 E N 2.975 123.135 120.200 -0.066 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 5.472 126.585 121.223 -0.183 0.000 2.282 210 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 210 L C -0.630 176.304 176.870 0.107 0.000 1.033 210 L CA -0.382 54.381 54.840 -0.128 0.000 0.807 210 L CB 1.254 43.054 42.059 -0.433 0.000 1.209 210 L HN 0.683 nan 8.230 nan 0.000 0.423 211 R N 4.639 125.253 120.500 0.190 0.000 2.310 211 R HA 0.500 4.840 4.340 -0.000 0.000 0.324 211 R C -1.446 175.059 176.300 0.341 0.000 0.955 211 R CA -0.713 55.547 56.100 0.267 0.000 0.830 211 R CB 1.298 31.712 30.300 0.190 0.000 1.154 211 R HN 0.440 nan 8.270 nan 0.000 0.458 212 L N 4.301 125.716 121.223 0.321 0.000 2.298 212 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 212 L C -0.451 176.415 176.870 -0.006 0.000 1.013 212 L CA -0.156 54.798 54.840 0.190 0.000 0.824 212 L CB 1.606 43.744 42.059 0.131 0.000 1.221 212 L HN 0.707 nan 8.230 nan 0.000 0.418 213 G N 5.374 113.936 108.800 -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 0.548 121.567 121.223 -0.339 0.000 2.283 214 L HA 0.404 4.744 4.340 -0.000 0.000 0.259 214 L C 0.267 177.053 176.870 -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 0.207 118.848 118.700 -0.098 0.000 2.288 215 N HA -0.027 4.713 4.740 -0.000 0.000 0.237 215 N C -0.148 175.331 175.510 -0.051 0.000 1.311 215 N CA 0.163 53.175 53.050 -0.063 0.000 0.909 215 N CB 0.785 39.234 38.487 -0.064 0.000 1.167 215 N HN 0.537 nan 8.380 nan 0.000 0.476 216 D N 0.664 121.048 120.400 -0.028 0.000 2.435 216 D HA 0.008 4.648 4.640 -0.000 0.000 0.257 216 D C 1.220 177.500 176.300 -0.033 0.000 1.290 216 D CA 0.447 54.435 54.000 -0.021 0.000 0.994 216 D CB -0.124 40.679 40.800 0.005 0.000 1.014 216 D HN 0.494 nan 8.370 nan 0.000 0.378 217 K N -0.002 120.381 120.400 -0.028 0.000 2.859 217 K HA -0.225 4.095 4.320 -0.000 0.000 0.200 217 K C 0.965 177.544 176.600 -0.036 0.000 0.923 217 K CA 1.273 57.539 56.287 -0.033 0.000 0.831 217 K CB -0.615 31.863 32.500 -0.037 0.000 1.414 217 K HN 0.117 nan 8.250 nan 0.000 0.535 233 L N 2.948 124.172 121.223 0.002 0.000 2.265 233 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 233 L C 1.092 177.969 176.870 0.013 0.000 1.058 233 L CA 0.184 55.033 54.840 0.016 0.000 0.809 233 L CB 0.722 42.799 42.059 0.029 0.000 1.179 233 L HN -0.020 nan 8.230 nan 0.000 0.429 234 E N 2.352 122.557 120.200 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 1.111 57.513 56.400 0.004 0.000 0.845 234 E CB 0.052 29.748 29.700 -0.006 0.000 0.795 234 E HN 0.730 nan 8.360 nan 0.000 0.479 235 D N -0.932 119.475 120.400 0.011 0.000 2.527 235 D HA 0.396 5.036 4.640 -0.000 0.000 0.233 235 D C -1.548 174.764 176.300 0.021 0.000 1.063 235 D CA -0.749 53.258 54.000 0.011 0.000 0.880 235 D CB 2.035 42.835 40.800 -0.000 0.000 1.457 235 D HN -0.198 nan 8.370 nan 0.000 0.475 236 V N 2.926 122.835 119.914 -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 33.624 31.823 -0.109 0.000 1.007 236 V HN 0.464 nan 8.190 nan 0.000 0.426 237 K N 4.476 124.743 120.400 -0.222 0.000 2.443 237 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 237 K C -1.348 175.096 176.600 -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 0.424 120.371 119.950 -0.005 0.000 2.450 238 F HA 0.305 4.832 4.527 0.000 0.000 0.361 238 F C 0.793 176.616 175.800 0.039 0.000 1.092 238 F CA -0.619 57.387 58.000 0.010 0.000 1.105 238 F CB 0.553 39.545 39.000 -0.013 0.000 1.458 238 F HN 0.409 nan 8.300 nan 0.000 0.496 239 H N 1.593 120.802 119.070 0.233 0.000 2.511 239 H HA 0.153 4.709 4.556 -0.000 0.000 0.328 239 H C 0.687 176.063 175.328 0.080 0.000 1.044 239 H CA -0.500 55.612 56.048 0.106 0.000 1.212 239 H CB 1.490 31.318 29.762 0.109 0.000 1.428 239 H HN 0.744 nan 8.280 nan 0.000 0.483 240 Q N 2.713 122.610 119.800 0.161 0.000 2.208 240 Q HA -0.308 4.032 4.340 -0.000 0.000 0.219 240 Q C 1.608 177.713 176.000 0.175 0.000 1.027 240 Q CA 2.604 58.493 55.803 0.144 0.000 0.925 240 Q CB -1.385 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 0.457 119.911 119.300 0.257 0.000 2.484 241 C HA 0.397 4.857 4.460 -0.000 0.000 0.305 241 C C 0.863 175.968 174.990 0.193 0.000 1.506 241 C CA -0.932 58.179 59.018 0.154 0.000 1.627 241 C CB -1.851 25.904 27.740 0.025 0.000 1.530 241 C HN 0.295 nan 8.230 nan 0.000 0.609 242 V N 0.587 120.575 119.914 0.124 0.000 2.769 242 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 242 V C -0.049 176.000 176.094 -0.075 0.000 1.058 242 V CA -0.589 61.727 62.300 0.028 0.000 0.952 242 V CB 1.640 33.384 31.823 -0.131 0.000 1.019 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 R N 2.394 122.836 120.500 -0.097 0.000 2.621 243 R HA 0.527 4.867 4.340 -0.000 0.000 0.284 243 R C -1.502 174.688 176.300 -0.182 0.000 0.998 243 R CA -0.746 55.274 56.100 -0.133 0.000 0.895 243 R CB 2.271 32.533 30.300 -0.063 0.000 1.195 243 R HN 0.599 nan 8.270 nan 0.000 0.450 244 L N 2.094 123.181 121.223 -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 1.050 42.983 42.059 -0.210 0.000 1.201 244 L HN 0.515 nan 8.230 nan 0.000 0.445 245 S N 5.431 121.080 115.700 -0.086 0.000 2.887 245 S HA -0.029 4.441 4.470 -0.000 0.000 0.337 245 S C 0.482 175.058 174.600 -0.040 0.000 1.209 245 S CA -0.417 57.755 58.200 -0.047 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 0.743 177.106 176.300 0.107 0.000 1.002 246 R CA 1.114 57.128 56.100 -0.142 0.000 0.920 246 R CB -2.226 28.109 30.300 0.059 0.000 2.449 246 R HN 0.840 nan 8.270 nan 0.000 0.527 247 F N -1.498 118.449 119.950 -0.005 0.000 2.197 247 F HA -0.453 4.074 4.527 -0.000 0.000 0.251 247 F C 1.272 177.069 175.800 -0.006 0.000 1.401 247 F CA 2.191 60.188 58.000 -0.004 0.000 2.020 247 F CB -1.015 37.988 39.000 0.004 0.000 0.539 247 F HN 0.496 nan 8.300 nan 0.000 0.214 248 E N 1.768 122.134 120.200 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 0.419 30.174 29.700 0.090 0.000 1.066 248 E HN 0.345 nan 8.360 nan 0.000 0.406 249 N N 1.065 119.791 118.700 0.043 0.000 2.187 249 N HA -0.256 4.484 4.740 -0.000 0.000 0.213 249 N C -0.566 174.950 175.510 0.010 0.000 1.162 249 N CA 1.613 54.671 53.050 0.014 0.000 1.049 249 N CB -0.638 37.843 38.487 -0.010 0.000 1.259 249 N HN 0.487 nan 8.380 nan 0.000 0.738 250 D N 1.698 122.114 120.400 0.026 0.000 2.365 250 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 250 D C 0.338 176.656 176.300 0.030 0.000 1.190 250 D CA -0.075 53.944 54.000 0.031 0.000 0.867 250 D CB 0.456 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 2.193 122.701 120.500 0.013 0.000 2.402 251 R HA 0.164 4.504 4.340 -0.000 0.000 0.331 251 R C -0.108 176.188 176.300 -0.006 0.000 1.040 251 R CA 0.250 56.346 56.100 -0.007 0.000 0.980 251 R CB -0.306 29.977 30.300 -0.028 0.000 0.967 251 R HN 0.251 nan 8.270 nan 0.000 0.440 252 T N 3.096 117.651 114.554 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 3.394 123.963 120.570 -0.001 0.000 2.555 253 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 253 I C 0.658 176.817 176.117 0.070 0.000 1.082 253 I CA -0.466 60.799 61.300 -0.058 0.000 1.167 253 I CB 0.736 38.643 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 0.936 5.406 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 -2.139 117.813 119.950 0.004 0.000 2.985 255 F HA 0.500 5.027 4.527 -0.000 0.000 0.332 255 F C -2.339 173.454 175.800 -0.011 0.000 1.126 255 F CA -1.622 56.371 58.000 -0.011 0.000 0.884 255 F CB 0.512 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 2.256 122.677 120.570 -0.249 0.000 2.411 256 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 256 I C -2.638 173.271 176.117 -0.346 0.000 1.012 256 I CA -1.989 59.099 61.300 -0.353 0.000 1.119 256 I CB 1.783 39.682 38.000 -0.167 0.000 1.261 256 I HN 0.282 nan 8.210 nan 0.000 0.448 257 P HA 0.275 nan 4.420 nan 0.000 0.271 257 P C -2.379 174.690 177.300 -0.386 0.000 1.218 257 P CA -0.831 61.985 63.100 -0.472 0.000 0.780 257 P CB 0.160 31.742 31.700 -0.198 0.000 0.901 258 P HA 0.135 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 0.144 63.108 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 -1.901 118.498 120.400 -0.002 0.000 2.192 259 D HA 0.506 5.146 4.640 -0.000 0.000 0.246 259 D C 0.513 176.813 176.300 0.001 0.000 1.042 259 D CA 0.516 54.520 54.000 0.006 0.000 0.847 259 D CB 0.813 41.636 40.800 0.038 0.000 1.186 259 D HN 0.577 nan 8.370 nan 0.000 0.461 260 G N 2.954 111.671 108.800 -0.138 0.000 2.481 260 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G C -0.302 174.497 174.900 -0.167 0.000 1.210 260 G CA -0.215 44.745 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 -0.087 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 -0.401 55.943 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 1.189 nan 8.360 nan 0.000 0.397 262 F N -0.331 119.582 119.950 -0.063 0.000 2.829 262 F HA 0.246 4.773 4.527 -0.000 0.000 0.319 262 F C -1.656 174.145 175.800 0.001 0.000 1.153 262 F CA -1.111 56.869 58.000 -0.034 0.000 0.912 262 F CB 0.822 39.776 39.000 -0.077 0.000 1.292 262 F HN 0.332 nan 8.300 nan 0.000 0.447 263 E N 2.466 122.743 120.200 0.128 0.000 2.014 263 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 263 E C 0.296 177.071 176.600 0.290 0.000 0.997 263 E CA -0.686 55.749 56.400 0.058 0.000 0.804 263 E CB 1.264 31.013 29.700 0.082 0.000 1.090 263 E HN 0.821 nan 8.360 nan 0.000 0.401 264 L N 5.472 126.763 121.223 0.113 0.000 2.083 264 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 264 L C 0.333 177.311 176.870 0.179 0.000 1.083 264 L CA 1.665 56.695 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 -1.359 118.274 119.600 0.055 0.000 2.660 265 M HA 0.384 4.864 4.480 -0.000 0.000 0.281 265 M C -1.536 174.743 176.300 -0.034 0.000 1.131 265 M CA -0.023 55.239 55.300 -0.064 0.000 0.858 265 M CB 1.532 33.998 32.600 -0.223 0.000 1.732 265 M HN 0.111 nan 8.290 nan 0.000 0.516 266 S N 1.861 117.532 115.700 -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 2.429 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 -2.576 117.649 120.300 -0.125 0.000 2.755 267 Y HA 0.636 5.186 4.550 0.000 0.000 0.368 267 Y C -1.875 173.982 175.900 -0.072 0.000 1.177 267 Y CA -1.315 56.715 58.100 -0.115 0.000 1.290 267 Y CB 0.195 38.568 38.460 -0.146 0.000 1.415 267 Y HN 0.873 nan 8.280 nan 0.000 0.501 268 R N 2.554 122.998 120.500 -0.093 0.000 2.561 268 R HA 0.870 5.210 4.340 -0.000 0.000 0.297 268 R C -1.295 174.970 176.300 -0.059 0.000 0.969 268 R CA -0.909 55.108 56.100 -0.138 0.000 0.879 268 R CB 2.251 32.503 30.300 -0.079 0.000 1.178 268 R HN 0.709 nan 8.270 nan 0.000 0.445 269 L N 0.813 121.991 121.223 -0.075 0.000 2.341 269 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 269 L C -0.380 176.477 176.870 -0.022 0.000 1.009 269 L CA -0.909 53.919 54.840 -0.021 0.000 0.819 269 L CB 2.025 44.083 42.059 -0.002 0.000 1.323 269 L HN 0.622 nan 8.230 nan 0.000 0.425 270 N N 0.408 119.102 118.700 -0.010 0.000 2.626 270 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 270 N C -1.527 173.981 175.510 -0.003 0.000 1.005 270 N CA -0.011 53.035 53.050 -0.005 0.000 0.905 270 N CB 1.026 39.509 38.487 -0.008 0.000 1.128 270 N HN 0.647 nan 8.380 nan 0.000 0.512 271 T N 1.267 115.829 114.554 0.014 0.000 3.172 271 T HA 0.126 4.476 4.350 -0.000 0.000 0.320 271 T C -0.812 173.940 174.700 0.087 0.000 1.085 271 T CA -0.536 61.575 62.100 0.018 0.000 1.052 271 T CB 0.817 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 1.864 120.908 119.070 -0.044 0.000 3.299 272 H HA 0.096 4.652 4.556 -0.000 0.000 0.225 272 H C -0.003 175.289 175.328 -0.061 0.000 0.834 272 H CA -0.208 55.805 56.048 -0.059 0.000 1.370 272 H CB 0.046 29.774 29.762 -0.058 0.000 1.526 272 H HN 0.127 nan 8.280 nan 0.000 0.504 273 V N 6.092 126.028 119.914 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 0.802 32.639 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 63.449 63.100 -0.172 0.000 0.801 275 P CB 0.190 31.588 31.700 -0.503 0.000 0.732 276 L N 3.508 124.814 121.223 0.137 0.000 1.991 276 L HA -0.183 4.157 4.340 -0.000 0.000 0.221 276 L C 1.262 178.188 176.870 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 41.684 42.059 0.176 0.000 0.893 276 L HN 0.379 nan 8.230 nan 0.000 0.437 277 I N -0.867 119.926 120.570 0.373 0.000 2.555 277 I HA 0.122 4.292 4.170 -0.000 0.000 0.275 277 I C -0.252 176.122 176.117 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 0.111 0.000 1.312 277 I HN 0.194 nan 8.210 nan 0.000 0.493 278 W N 7.314 128.704 121.300 0.150 0.000 1.992 278 W HA 0.572 5.232 4.660 -0.000 0.000 0.360 278 W C -0.224 176.347 176.519 0.087 0.000 1.369 278 W CA -0.246 57.156 57.345 0.094 0.000 1.403 278 W CB 0.593 30.082 29.460 0.048 0.000 1.215 278 W HN 0.209 nan 8.180 nan 0.000 0.643 279 I N 0.971 121.910 120.570 0.615 0.000 2.961 279 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 279 I C -1.126 175.048 176.117 0.094 0.000 1.505 279 I CA -0.990 60.450 61.300 0.234 0.000 0.964 279 I CB 2.538 40.685 38.000 0.245 0.000 1.348 279 I HN 0.433 nan 8.210 nan 0.000 0.508 280 E N 1.385 121.597 120.200 0.020 0.000 2.537 280 E HA 0.443 4.793 4.350 -0.000 0.000 0.301 280 E C -1.717 174.885 176.600 0.002 0.000 0.990 280 E CA -0.876 55.512 56.400 -0.019 0.000 0.828 280 E CB 1.835 31.427 29.700 -0.180 0.000 1.243 280 E HN 0.498 nan 8.360 nan 0.000 0.414 281 S N 1.337 117.044 115.700 0.012 0.000 2.454 281 S HA 0.694 5.164 4.470 -0.000 0.000 0.306 281 S C -0.101 174.435 174.600 -0.105 0.000 1.100 281 S CA -0.644 57.548 58.200 -0.013 0.000 1.087 281 S CB 1.491 64.722 63.200 0.051 0.000 1.019 281 S HN 0.430 nan 8.310 nan 0.000 0.480 282 V N 3.846 123.677 119.914 -0.138 0.000 2.630 282 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 282 V C 0.049 175.972 176.094 -0.286 0.000 1.046 282 V CA -0.884 61.316 62.300 -0.166 0.000 0.934 282 V CB 1.240 32.997 31.823 -0.110 0.000 1.003 282 V HN 0.923 nan 8.190 nan 0.000 0.451 283 I N 2.204 122.611 120.570 -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 -0.532 60.568 61.300 -0.334 0.000 1.071 283 I CB 2.152 39.953 38.000 -0.332 0.000 1.255 283 I HN 0.679 nan 8.210 nan 0.000 0.445 284 E N 4.668 124.781 120.200 -0.144 0.000 2.640 284 E HA 0.183 4.533 4.350 -0.000 0.000 0.360 284 E C -1.587 174.986 176.600 -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 2.111 122.500 120.400 -0.018 0.000 2.340 285 K HA 0.723 5.043 4.320 -0.000 0.000 0.244 285 K C -0.169 176.495 176.600 0.107 0.000 0.973 285 K CA -0.728 55.569 56.287 0.017 0.000 0.828 285 K CB 2.731 35.240 32.500 0.016 0.000 1.226 285 K HN 0.427 nan 8.250 nan 0.000 0.437 286 H N -0.434 118.612 119.070 -0.040 0.000 2.825 286 H HA -0.221 4.335 4.556 -0.000 0.000 0.230 286 H C 0.189 175.481 175.328 -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 29.110 29.762 -0.050 0.000 1.597 286 H HN 1.058 nan 8.280 nan 0.000 0.424 287 S N 0.376 116.172 115.700 0.159 0.000 4.158 287 S HA -0.332 4.138 4.470 -0.000 0.000 0.538 287 S C 0.384 174.826 174.600 -0.263 0.000 1.845 287 S CA 1.819 60.002 58.200 -0.029 0.000 4.227 287 S CB -1.648 61.523 63.200 -0.048 0.000 0.452 287 S HN 0.837 nan 8.310 nan 0.000 0.455 288 H N 2.314 121.364 119.070 -0.034 0.000 2.638 288 H HA 0.586 5.142 4.556 -0.000 0.000 0.242 288 H C 0.861 176.154 175.328 -0.059 0.000 1.610 288 H CA 0.279 56.298 56.048 -0.048 0.000 1.275 288 H CB 0.295 30.039 29.762 -0.031 0.000 1.583 288 H HN 0.750 nan 8.280 nan 0.000 0.556 289 S N 2.378 118.071 115.700 -0.013 0.000 3.217 289 S HA -0.244 4.226 4.470 -0.000 0.000 0.324 289 S C 0.659 175.258 174.600 -0.002 0.000 0.758 289 S CA 0.640 58.822 58.200 -0.030 0.000 1.284 289 S CB -0.743 62.448 63.200 -0.014 0.000 0.799 289 S HN 0.519 nan 8.310 nan 0.000 0.409 290 R N 0.241 120.734 120.500 -0.012 0.000 2.787 290 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 290 R C -0.170 176.087 176.300 -0.072 0.000 0.993 290 R CA -0.701 55.376 56.100 -0.039 0.000 0.993 290 R CB 1.518 31.794 30.300 -0.039 0.000 1.155 290 R HN 0.472 nan 8.270 nan 0.000 0.486 291 I N 0.147 120.621 120.570 -0.159 0.000 2.656 291 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 291 I C -1.382 174.609 176.117 -0.211 0.000 1.144 291 I CA -0.471 60.728 61.300 -0.168 0.000 1.038 291 I CB 2.095 40.006 38.000 -0.147 0.000 1.244 291 I HN 0.664 nan 8.210 nan 0.000 0.420 292 E N 6.121 126.291 120.200 -0.051 0.000 2.171 292 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 292 E C -2.102 174.552 176.600 0.089 0.000 0.916 292 E CA -0.498 55.956 56.400 0.089 0.000 0.774 292 E CB 1.520 31.291 29.700 0.119 0.000 1.128 292 E HN 0.555 nan 8.360 nan 0.000 0.403 293 Y N 2.843 123.069 120.300 -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 -0.823 57.214 58.100 -0.105 0.000 1.101 293 Y CB 2.027 40.430 38.460 -0.094 0.000 1.221 293 Y HN 0.498 nan 8.280 nan 0.000 0.460 294 M N 4.802 124.408 119.600 0.010 0.000 2.165 294 M HA 0.601 5.081 4.480 -0.000 0.000 0.283 294 M C -2.096 174.204 176.300 0.000 0.000 0.978 294 M CA -0.904 54.384 55.300 -0.020 0.000 0.948 294 M CB 0.925 33.506 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 -0.653 175.535 176.094 0.156 0.000 1.018 295 V CA -0.805 61.546 62.300 0.085 0.000 0.842 295 V CB 1.299 33.204 31.823 0.138 0.000 0.996 295 V HN 0.836 nan 8.190 nan 0.000 0.426 296 K N 3.213 123.687 120.400 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 2.056 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 3.530 126.507 122.820 0.262 0.000 2.605 297 A HA 0.275 4.595 4.320 -0.000 0.000 0.293 297 A C -0.913 176.818 177.584 0.245 0.000 1.216 297 A CA -0.839 51.336 52.037 0.230 0.000 0.742 297 A CB 0.377 19.492 19.000 0.192 0.000 1.170 297 A HN 0.657 nan 8.150 nan 0.000 0.443 298 K N 0.971 121.494 120.400 0.205 0.000 2.118 298 K HA 0.529 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 1.227 33.827 32.500 0.166 0.000 1.021 298 K HN 0.670 nan 8.250 nan 0.000 0.463 299 S N 1.739 117.624 115.700 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 0.567 0.000 1.010 299 S HN 0.482 nan 8.310 nan 0.000 0.480 300 Q N 2.963 122.781 119.800 0.030 0.000 2.452 300 Q HA 0.437 4.777 4.340 -0.000 0.000 0.230 300 Q C -1.303 174.190 176.000 -0.844 0.000 1.180 300 Q CA 0.179 55.835 55.803 -0.246 0.000 0.914 300 Q CB -0.054 28.569 28.738 -0.191 0.000 1.408 300 Q HN 0.724 nan 8.270 nan 0.000 0.520 301 F N -0.039 119.898 119.950 -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 0.983 39.873 39.000 -0.183 0.000 1.388 301 F HN 0.088 nan 8.300 nan 0.000 0.485 302 K N 1.062 121.612 120.400 0.251 0.000 2.339 302 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 302 K C 0.350 177.023 176.600 0.123 0.000 1.050 302 K CA -0.432 55.949 56.287 0.157 0.000 0.956 302 K CB 1.262 33.871 32.500 0.182 0.000 0.990 302 K HN 0.595 nan 8.250 nan 0.000 0.475 303 R N 1.764 122.308 120.500 0.074 0.000 2.112 303 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 303 R C 2.176 178.487 176.300 0.019 0.000 1.137 303 R CA 1.769 57.893 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 1.289 121.809 120.500 0.033 0.000 2.228 304 R HA -0.163 4.177 4.340 -0.000 0.000 0.264 304 R C 0.564 176.875 176.300 0.018 0.000 1.179 304 R CA 1.971 58.090 56.100 0.031 0.000 0.998 304 R CB -0.139 30.192 30.300 0.051 0.000 0.885 304 R HN 0.394 nan 8.270 nan 0.000 0.466 305 S N -1.726 113.974 115.700 -0.001 0.000 2.798 305 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 305 S C -0.305 174.195 174.600 -0.167 0.000 1.122 305 S CA -0.254 57.915 58.200 -0.053 0.000 0.949 305 S CB 2.275 65.469 63.200 -0.009 0.000 1.235 305 S HN 0.266 nan 8.310 nan 0.000 0.552 306 T N -2.767 111.647 114.554 -0.233 0.000 2.894 306 T HA 0.785 5.135 4.350 -0.000 0.000 0.309 306 T C -0.548 173.933 174.700 -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 69.801 68.868 -0.174 0.000 1.192 306 T HN 1.265 nan 8.240 nan 0.000 0.491 307 A N 2.077 124.659 122.820 -0.397 0.000 2.293 307 A HA 0.749 5.069 4.320 -0.000 0.000 0.302 307 A C 0.053 177.529 177.584 -0.180 0.000 1.119 307 A CA -0.768 51.045 52.037 -0.375 0.000 0.823 307 A CB 0.286 19.003 19.000 -0.472 0.000 1.097 307 A HN 0.807 nan 8.150 nan 0.000 0.491 308 N N 0.071 118.679 118.700 -0.154 0.000 2.362 308 N HA 0.207 4.947 4.740 -0.000 0.000 0.299 308 N C -0.084 175.401 175.510 -0.041 0.000 1.170 308 N CA -0.286 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 -0.231 118.458 118.700 -0.019 0.000 2.693 309 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 309 N C -0.622 174.881 175.510 -0.011 0.000 1.033 309 N CA 0.347 53.396 53.050 -0.003 0.000 0.747 309 N CB -0.674 37.816 38.487 0.005 0.000 0.964 309 N HN 0.298 nan 8.380 nan 0.000 0.540 310 V N -0.001 119.888 119.914 -0.042 0.000 2.811 310 V HA 0.288 4.408 4.120 -0.000 0.000 0.302 310 V C 0.400 176.433 176.094 -0.103 0.000 1.063 310 V CA 0.226 62.470 62.300 -0.093 0.000 1.088 310 V CB 1.145 32.837 31.823 -0.217 0.000 0.982 310 V HN 0.339 nan 8.190 nan 0.000 0.485 311 E N 5.256 125.395 120.200 -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 32.218 29.700 0.097 0.000 1.218 311 E HN 0.595 nan 8.360 nan 0.000 0.435 312 I N 2.297 122.930 120.570 0.106 0.000 2.378 312 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 312 I C -0.409 175.928 176.117 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 39.217 38.000 0.154 0.000 1.315 312 I HN 0.391 nan 8.210 nan 0.000 0.448 313 H N 7.137 126.243 119.070 0.060 0.000 2.685 313 H HA 0.468 5.024 4.556 -0.000 0.000 0.286 313 H C -0.543 174.830 175.328 0.075 0.000 1.102 313 H CA -0.652 55.435 56.048 0.065 0.000 1.254 313 H CB 1.228 31.013 29.762 0.038 0.000 1.397 313 H HN 0.378 nan 8.280 nan 0.000 0.473 314 I N 5.812 126.489 120.570 0.178 0.000 2.321 314 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 314 I C -2.314 173.855 176.117 0.087 0.000 0.998 314 I CA -2.240 59.139 61.300 0.131 0.000 1.227 314 I CB 1.598 39.660 38.000 0.105 0.000 1.368 314 I HN 0.278 nan 8.210 nan 0.000 0.466 315 P HA 0.168 nan 4.420 nan 0.000 0.271 315 P C -0.957 176.377 177.300 0.056 0.000 1.216 315 P CA -0.076 63.073 63.100 0.081 0.000 0.776 315 P CB 0.902 32.660 31.700 0.097 0.000 0.881 316 V N 0.010 119.932 119.914 0.013 0.000 3.216 316 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 316 V C -2.875 173.211 176.094 -0.013 0.000 1.286 316 V CA -3.046 59.225 62.300 -0.049 0.000 1.048 316 V CB 1.060 32.716 31.823 -0.279 0.000 1.081 316 V HN 0.202 nan 8.190 nan 0.000 0.442 317 P HA 0.196 nan 4.420 nan 0.000 0.260 317 P C 0.408 177.712 177.300 0.007 0.000 1.185 317 P CA 0.526 63.651 63.100 0.042 0.000 0.763 317 P CB 0.140 31.907 31.700 0.111 0.000 0.776 318 N N 1.523 120.246 118.700 0.038 0.000 2.187 318 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 318 N C -0.209 175.335 175.510 0.057 0.000 1.002 318 N CA 1.516 54.594 53.050 0.046 0.000 0.882 318 N CB -0.338 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 -0.655 119.774 120.400 0.047 0.000 2.551 319 D HA 0.413 5.053 4.640 -0.000 0.000 0.294 319 D C -0.769 175.553 176.300 0.038 0.000 1.201 319 D CA -0.187 53.848 54.000 0.059 0.000 0.941 319 D CB 0.714 41.549 40.800 0.058 0.000 0.995 319 D HN 0.218 nan 8.370 nan 0.000 0.502 320 A N 1.140 123.942 122.820 -0.029 0.000 2.287 320 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 320 A C 0.964 178.531 177.584 -0.028 0.000 1.091 320 A CA -0.435 51.478 52.037 -0.207 0.000 0.817 320 A CB 0.696 19.185 19.000 -0.852 0.000 1.069 320 A HN 0.400 nan 8.150 nan 0.000 0.492 321 D N -0.511 119.873 120.400 -0.027 0.000 2.845 321 D HA 0.099 4.739 4.640 -0.000 0.000 0.272 321 D C 0.345 176.673 176.300 0.047 0.000 1.275 321 D CA 1.146 55.180 54.000 0.058 0.000 1.029 321 D CB -0.361 40.479 40.800 0.067 0.000 1.131 321 D HN 0.670 nan 8.370 nan 0.000 0.423 322 S N -0.299 115.381 115.700 -0.034 0.000 2.572 322 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 322 S C -3.142 171.403 174.600 -0.092 0.000 1.150 322 S CA -1.136 57.041 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 -0.131 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 0.476 33.046 32.500 0.117 0.000 1.302 324 K HN 0.395 nan 8.250 nan 0.000 0.568 325 F N 1.859 121.758 119.950 -0.085 0.000 2.384 325 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 325 F C 0.653 176.378 175.800 -0.124 0.000 1.103 325 F CA -0.791 57.121 58.000 -0.147 0.000 1.157 325 F CB 1.092 40.012 39.000 -0.134 0.000 1.167 325 F HN -0.068 nan 8.300 nan 0.000 0.529 326 K N 2.396 122.814 120.400 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 0.535 115.062 114.554 -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 -0.131 0.000 1.140 327 T HN 0.414 nan 8.240 nan 0.000 0.473 328 T N 1.122 115.684 114.554 0.015 0.000 2.746 328 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 328 T C 0.957 175.651 174.700 -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 -0.094 0.000 0.866 328 T HN 0.441 nan 8.240 nan 0.000 0.444 329 V N -0.090 119.883 119.914 0.098 0.000 2.919 329 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 329 V C 0.971 177.303 176.094 0.397 0.000 1.077 329 V CA -0.732 61.670 62.300 0.170 0.000 0.977 329 V CB 0.873 32.769 31.823 0.122 0.000 1.039 329 V HN 0.629 nan 8.190 nan 0.000 0.441 330 G N 2.797 111.774 108.800 0.296 0.000 2.707 330 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G C -0.052 175.061 174.900 0.356 0.000 1.345 330 G CA 0.068 45.368 45.100 0.334 0.000 0.912 330 G HN 1.897 nan 8.290 nan 0.000 0.563 331 S N -1.574 114.331 115.700 0.340 0.000 2.532 331 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 331 S C -0.406 174.401 174.600 0.345 0.000 1.105 331 S CA -0.180 58.184 58.200 0.274 0.000 1.018 331 S CB 2.215 65.528 63.200 0.188 0.000 1.021 331 S HN 1.457 nan 8.310 nan 0.000 0.483 332 V N 3.385 123.474 119.914 0.292 0.000 2.732 332 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 332 V C 0.032 176.437 176.094 0.518 0.000 1.053 332 V CA -0.790 61.684 62.300 0.289 0.000 0.957 332 V CB 1.438 33.175 31.823 -0.145 0.000 1.018 332 V HN 1.120 nan 8.190 nan 0.000 0.452 333 K N 1.193 121.906 120.400 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 0.631 0.000 1.039 333 K CA -0.914 55.690 56.287 0.529 0.000 0.904 333 K CB 2.254 34.898 32.500 0.240 0.000 1.506 333 K HN 0.543 nan 8.250 nan 0.000 0.441 334 W N 0.902 122.321 121.300 0.198 0.000 2.882 334 W HA 0.591 5.251 4.660 -0.000 0.000 0.345 334 W C -1.795 174.727 176.519 0.005 0.000 1.125 334 W CA -0.741 56.673 57.345 0.115 0.000 1.167 334 W CB 1.838 31.360 29.460 0.103 0.000 1.431 334 W HN 0.524 nan 8.180 nan 0.000 0.543 335 V N 2.769 122.504 119.914 -0.299 0.000 2.757 335 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 335 V C -2.358 173.429 176.094 -0.513 0.000 0.971 335 V CA -1.672 60.320 62.300 -0.514 0.000 0.906 335 V CB 1.357 33.059 31.823 -0.202 0.000 1.056 335 V HN 0.431 nan 8.190 nan 0.000 0.489 336 P HA -0.146 nan 4.420 nan 0.000 0.217 336 P C 0.549 177.763 177.300 -0.143 0.000 1.151 336 P CA 1.438 64.341 63.100 -0.327 0.000 0.849 336 P CB 0.194 31.618 31.700 -0.459 0.000 0.787 337 E N -0.184 119.900 120.200 -0.193 0.000 2.384 337 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 337 E C 0.401 176.962 176.600 -0.066 0.000 1.012 337 E CA 0.028 56.364 56.400 -0.108 0.000 0.901 337 E CB -0.182 29.448 29.700 -0.116 0.000 0.967 337 E HN 0.036 nan 8.360 nan 0.000 0.435 338 N N 0.393 119.076 118.700 -0.028 0.000 2.961 338 N HA -0.219 4.521 4.740 -0.000 0.000 0.223 338 N C -0.787 174.735 175.510 0.021 0.000 0.866 338 N CA 1.386 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 -1.327 61.907 63.200 0.056 0.000 0.905 339 S HN 0.746 nan 8.310 nan 0.000 0.550 340 E N 0.038 120.312 120.200 0.123 0.000 2.366 340 E HA 0.716 5.066 4.350 -0.000 0.000 0.278 340 E C -0.533 176.163 176.600 0.161 0.000 0.923 340 E CA -1.180 55.276 56.400 0.094 0.000 0.761 340 E CB 1.743 31.475 29.700 0.052 0.000 1.231 340 E HN 0.336 nan 8.360 nan 0.000 0.443 341 I N 2.352 122.959 120.570 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 39.057 38.000 -0.176 0.000 1.387 341 I HN 0.428 nan 8.210 nan 0.000 0.478 342 V N 8.329 128.296 119.914 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 0.095 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 5.050 126.355 121.300 0.009 0.000 2.338 343 W HA 0.620 5.280 4.660 0.000 0.000 0.307 343 W C 0.105 176.663 176.519 0.064 0.000 1.167 343 W CA -0.639 56.719 57.345 0.021 0.000 1.208 343 W CB 1.519 30.986 29.460 0.013 0.000 1.228 343 W HN 0.486 nan 8.180 nan 0.000 0.499 344 S N 4.429 120.415 115.700 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 1.113 64.418 63.200 0.175 0.000 1.031 344 S HN 0.205 nan 8.310 nan 0.000 0.485 345 V N 5.847 125.747 119.914 -0.023 0.000 2.686 345 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 345 V C 0.903 177.022 176.094 0.041 0.000 1.065 345 V CA -0.748 61.561 62.300 0.016 0.000 0.894 345 V CB 1.947 33.750 31.823 -0.033 0.000 1.004 345 V HN 0.970 nan 8.190 nan 0.000 0.424 346 K N 1.875 122.317 120.400 0.070 0.000 1.995 346 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 346 K C 0.577 177.204 176.600 0.046 0.000 1.041 346 K CA 0.969 57.286 56.287 0.050 0.000 0.942 346 K CB 0.183 32.711 32.500 0.048 0.000 0.731 346 K HN 0.631 nan 8.250 nan 0.000 0.439 347 S N -0.362 115.378 115.700 0.066 0.000 2.503 347 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 347 S C -1.424 173.255 174.600 0.132 0.000 1.087 347 S CA -0.645 57.589 58.200 0.058 0.000 1.042 347 S CB 1.315 64.526 63.200 0.019 0.000 1.043 347 S HN 0.267 nan 8.310 nan 0.000 0.489 348 F N 3.779 123.669 119.950 -0.101 0.000 2.671 348 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 348 F C -2.841 172.832 175.800 -0.211 0.000 1.189 348 F CA -1.757 56.161 58.000 -0.136 0.000 0.988 348 F CB 1.760 40.646 39.000 -0.189 0.000 1.258 348 F HN 0.352 nan 8.300 nan 0.000 0.471 349 P HA 0.317 nan 4.420 nan 0.000 0.276 349 P C -0.467 176.714 177.300 -0.199 0.000 1.244 349 P CA -0.286 62.681 63.100 -0.222 0.000 0.801 349 P CB 1.018 32.598 31.700 -0.200 0.000 1.006 350 G N -0.162 108.555 108.800 -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 0.806 nan 8.290 nan 0.000 0.527 351 G N 0.090 108.963 108.800 0.121 0.000 2.176 351 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 351 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 351 G C 0.356 175.246 174.900 -0.016 0.000 0.979 351 G CA 0.659 45.789 45.100 0.050 0.000 0.641 351 G HN 0.784 nan 8.290 nan 0.000 0.530 352 K N 0.637 120.968 120.400 -0.115 0.000 2.318 352 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 352 K C -0.321 176.106 176.600 -0.289 0.000 0.942 352 K CA -0.659 55.502 56.287 -0.210 0.000 0.808 352 K CB 1.681 33.983 32.500 -0.330 0.000 1.189 352 K HN 0.476 nan 8.250 nan 0.000 0.428 353 E N 2.581 122.716 120.200 -0.108 0.000 2.145 353 E HA 0.266 4.616 4.350 -0.000 0.000 0.270 353 E C -1.133 175.631 176.600 0.274 0.000 0.906 353 E CA -0.716 55.698 56.400 0.023 0.000 0.761 353 E CB 1.009 30.760 29.700 0.086 0.000 1.116 353 E HN 0.463 nan 8.360 nan 0.000 0.408 354 Y N 2.020 122.413 120.300 0.154 0.000 2.457 354 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 354 Y C -0.413 175.683 175.900 0.327 0.000 1.119 354 Y CA -1.629 56.591 58.100 0.200 0.000 1.143 354 Y CB 1.859 40.439 38.460 0.200 0.000 1.230 354 Y HN 0.413 nan 8.280 nan 0.000 0.469 355 L N 4.091 125.576 121.223 0.435 0.000 2.346 355 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 355 L C -0.957 175.982 176.870 0.116 0.000 1.006 355 L CA -0.892 54.112 54.840 0.274 0.000 0.817 355 L CB 1.649 43.786 42.059 0.130 0.000 1.272 355 L HN 0.595 nan 8.230 nan 0.000 0.421 356 M N 5.530 125.061 119.600 -0.114 0.000 2.327 356 M HA 0.518 4.998 4.480 -0.000 0.000 0.298 356 M C -1.643 174.442 176.300 -0.357 0.000 1.065 356 M CA -0.472 54.489 55.300 -0.565 0.000 0.916 356 M CB 1.830 33.430 32.600 -1.667 0.000 1.630 356 M HN 0.792 nan 8.290 nan 0.000 0.442 357 R N 2.982 123.280 120.500 -0.337 0.000 2.533 357 R HA 0.871 5.211 4.340 -0.000 0.000 0.288 357 R C -2.032 174.032 176.300 -0.393 0.000 1.039 357 R CA -0.292 55.642 56.100 -0.277 0.000 0.909 357 R CB 1.919 32.120 30.300 -0.164 0.000 1.195 357 R HN 0.834 nan 8.270 nan 0.000 0.438 358 A N 3.948 126.510 122.820 -0.429 0.000 2.455 358 A HA 0.599 4.919 4.320 -0.000 0.000 0.300 358 A C -1.531 175.811 177.584 -0.404 0.000 1.040 358 A CA -0.775 51.020 52.037 -0.404 0.000 0.697 358 A CB 1.166 19.897 19.000 -0.448 0.000 1.265 358 A HN 0.817 nan 8.150 nan 0.000 0.407 359 H N 0.914 120.009 119.070 0.042 0.000 2.731 359 H HA 0.844 5.400 4.556 -0.000 0.000 0.368 359 H C -0.828 174.474 175.328 -0.042 0.000 1.168 359 H CA -0.372 55.587 56.048 -0.148 0.000 1.181 359 H CB 1.762 31.453 29.762 -0.119 0.000 1.743 359 H HN 0.797 nan 8.280 nan 0.000 0.547 360 F N -1.560 118.430 119.950 0.067 0.000 3.215 360 F HA 0.739 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 -0.058 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 -0.150 108.830 108.800 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 -1.992 173.022 174.900 0.190 0.000 1.375 361 G CA -1.051 44.148 45.100 0.165 0.000 0.902 361 G HN 0.732 nan 8.290 nan 0.000 0.538 374 P HA 0.264 nan 4.420 nan 0.000 0.276 374 P C -2.622 174.709 177.300 0.052 0.000 1.235 374 P CA -1.278 61.849 63.100 0.045 0.000 0.772 374 P CB 0.001 31.729 31.700 0.046 0.000 0.871 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.042 177.286 177.300 0.046 0.000 1.195 375 P CA -0.114 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 2.102 122.707 120.570 0.057 0.000 2.441 376 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 376 I C 0.199 176.341 176.117 0.041 0.000 1.049 376 I CA 0.165 61.510 61.300 0.075 0.000 1.381 376 I CB 0.520 38.584 38.000 0.106 0.000 1.409 376 I HN 0.449 nan 8.210 nan 0.000 0.523 377 S N 7.125 122.839 115.700 0.023 0.000 2.715 377 S HA 0.899 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 65.134 63.200 -0.122 0.000 1.150 377 S HN 0.822 nan 8.310 nan 0.000 0.521 378 V N -2.099 117.693 119.914 -0.205 0.000 3.147 378 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 378 V C -1.633 174.163 176.094 -0.498 0.000 1.302 378 V CA -1.071 61.042 62.300 -0.312 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 2.758 122.873 120.400 -0.475 0.000 2.371 379 K HA 0.855 5.175 4.320 -0.000 0.000 0.251 379 K C -1.317 175.073 176.600 -0.350 0.000 0.934 379 K CA -0.488 55.487 56.287 -0.519 0.000 0.798 379 K CB 2.475 34.805 32.500 -0.284 0.000 1.204 379 K HN 0.707 nan 8.250 nan 0.000 0.427 380 F N -0.588 119.241 119.950 -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 0.624 39.445 39.000 -0.299 0.000 1.578 380 F HN 0.577 nan 8.300 nan 0.000 0.500 381 E N -0.350 119.909 120.200 0.099 0.000 2.745 381 E HA 0.518 4.868 4.350 -0.000 0.000 0.306 381 E C -2.270 174.191 176.600 -0.233 0.000 1.090 381 E CA -0.404 55.959 56.400 -0.062 0.000 0.893 381 E CB 1.991 31.691 29.700 0.001 0.000 1.205 381 E HN 0.682 nan 8.360 nan 0.000 0.438 382 I N 4.951 125.374 120.570 -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 -0.090 0.000 1.069 382 I CA -1.998 59.139 61.300 -0.272 0.000 1.100 382 I CB 1.773 39.499 38.000 -0.456 0.000 1.204 382 I HN 0.236 nan 8.210 nan 0.000 0.470 383 P HA 0.023 nan 4.420 nan 0.000 0.269 383 P C -0.692 176.666 177.300 0.097 0.000 1.215 383 P CA 0.314 63.346 63.100 -0.113 0.000 0.780 383 P CB 0.141 31.562 31.700 -0.464 0.000 0.898 384 Y N -0.728 119.717 120.300 0.242 0.000 2.983 384 Y HA -0.238 4.312 4.550 0.000 0.000 0.185 384 Y C 0.024 176.074 175.900 0.251 0.000 1.476 384 Y CA -0.321 57.997 58.100 0.363 0.000 0.866 384 Y CB -1.737 36.874 38.460 0.252 0.000 1.331 384 Y HN 0.280 nan 8.280 nan 0.000 0.403 385 F N 0.213 120.230 119.950 0.112 0.000 2.703 385 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 385 F C -1.024 174.703 175.800 -0.121 0.000 1.126 385 F CA -0.808 57.153 58.000 -0.066 0.000 0.959 385 F CB 2.027 40.999 39.000 -0.047 0.000 1.297 385 F HN -0.116 nan 8.300 nan 0.000 0.441 386 T N 2.859 116.691 114.554 -1.203 0.000 3.160 386 T HA 0.161 4.511 4.350 -0.000 0.000 0.346 386 T C 0.578 174.788 174.700 -0.816 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 1.954 116.205 114.554 -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 2.378 64.373 62.100 -0.175 0.000 1.152 387 T CB -0.217 68.700 68.868 0.081 0.000 0.859 387 T HN 0.740 nan 8.240 nan 0.000 0.452 388 S N 0.378 115.993 115.700 -0.141 0.000 2.353 388 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 388 S C 2.030 176.559 174.600 -0.118 0.000 1.035 388 S CA 1.946 60.100 58.200 -0.075 0.000 1.025 388 S CB -0.612 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 0.366 109.046 108.800 -0.201 0.000 2.296 389 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G C 0.148 174.941 174.900 -0.179 0.000 1.000 389 G CA -0.121 44.858 45.100 -0.201 0.000 0.672 389 G HN 0.598 nan 8.290 nan 0.000 0.483 390 I N 0.639 121.120 120.570 -0.148 0.000 3.246 390 I HA 0.434 4.604 4.170 -0.000 0.000 0.280 390 I C 0.755 176.764 176.117 -0.180 0.000 1.239 390 I CA 0.432 61.660 61.300 -0.120 0.000 1.336 390 I CB 0.519 38.475 38.000 -0.073 0.000 1.383 390 I HN 0.148 nan 8.210 nan 0.000 0.617 391 Q N 1.437 121.173 119.800 -0.107 0.000 2.353 391 Q HA 0.396 4.736 4.340 -0.000 0.000 0.275 391 Q C -1.588 174.441 176.000 0.049 0.000 1.029 391 Q CA -0.694 55.065 55.803 -0.074 0.000 0.848 391 Q CB 2.963 31.656 28.738 -0.075 0.000 1.390 391 Q HN 0.380 nan 8.270 nan 0.000 0.401 392 V N 2.803 122.833 119.914 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 62.546 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 30.520 30.300 -0.307 0.000 0.884 393 R HN 0.835 nan 8.270 nan 0.000 0.439 394 Y N -2.808 117.519 120.300 0.045 0.000 2.620 394 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 394 Y C -1.936 173.995 175.900 0.053 0.000 1.173 394 Y CA -2.019 56.105 58.100 0.040 0.000 1.076 394 Y CB 0.629 39.111 38.460 0.037 0.000 1.336 394 Y HN -0.193 nan 8.280 nan 0.000 0.459 395 L N 3.767 125.184 121.223 0.323 0.000 2.372 395 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 395 L C -1.074 175.915 176.870 0.198 0.000 0.989 395 L CA -0.803 54.191 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 4.875 125.395 120.400 0.201 0.000 2.095 396 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 396 K C -0.946 175.705 176.600 0.087 0.000 0.977 396 K CA -0.437 55.911 56.287 0.102 0.000 0.900 396 K CB 1.753 34.289 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 60.857 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 -0.530 175.596 176.117 0.015 0.000 1.021 398 I CA -0.347 60.963 61.300 0.017 0.000 1.091 398 I CB 2.099 40.105 38.000 0.010 0.000 1.242 398 I HN 0.629 nan 8.210 nan 0.000 0.439 399 E N 5.281 125.497 120.200 0.027 0.000 2.369 399 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 399 E C 0.059 176.676 176.600 0.028 0.000 0.909 399 E CA -0.646 55.770 56.400 0.026 0.000 0.775 399 E CB 1.952 31.676 29.700 0.041 0.000 1.270 399 E HN 0.383 nan 8.360 nan 0.000 0.445 400 K N 0.334 120.745 120.400 0.019 0.000 2.032 400 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 400 K C 0.431 177.047 176.600 0.027 0.000 1.048 400 K CA 1.494 57.790 56.287 0.016 0.000 0.927 400 K CB -0.402 32.102 32.500 0.006 0.000 0.712 400 K HN 0.586 nan 8.250 nan 0.000 0.441 401 S N 1.393 117.112 115.700 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 -0.489 57.740 58.200 0.049 0.000 1.173 401 S CB 0.453 63.663 63.200 0.017 0.000 1.224 401 S HN 0.307 nan 8.310 nan 0.000 0.542 402 G N 3.257 112.111 108.800 0.091 0.000 2.686 402 G HA2 0.173 4.133 3.960 -0.000 0.000 0.280 402 G HA3 0.173 4.133 3.960 -0.000 0.000 0.280 402 G C -0.459 174.537 174.900 0.160 0.000 0.666 402 G CA 0.004 45.159 45.100 0.092 0.000 2.114 402 G HN 0.767 nan 8.290 nan 0.000 0.553 403 Y N -0.327 119.976 120.300 0.006 0.000 2.805 403 Y HA 0.533 5.083 4.550 -0.000 0.000 0.321 403 Y C 0.491 176.401 175.900 0.016 0.000 1.203 403 Y CA -1.144 56.962 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 -1.757 174.283 176.000 0.066 0.000 1.051 404 Q CA -1.046 54.630 55.803 -0.211 0.000 0.894 404 Q CB 2.458 30.977 28.738 -0.366 0.000 1.381 404 Q HN 0.780 nan 8.270 nan 0.000 0.501 405 A N -0.114 122.742 122.820 0.061 0.000 2.566 405 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 405 A C -1.650 176.010 177.584 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 0.641 nan 8.150 nan 0.000 0.427 406 I N 2.029 122.714 120.570 0.191 0.000 2.411 406 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 406 I C -2.544 173.750 176.117 0.295 0.000 1.012 406 I CA -1.746 59.686 61.300 0.220 0.000 1.119 406 I CB 2.326 40.505 38.000 0.297 0.000 1.261 406 I HN 0.374 nan 8.210 nan 0.000 0.448 407 P HA 0.330 nan 4.420 nan 0.000 0.304 407 P C -1.791 175.667 177.300 0.262 0.000 1.360 407 P CA -0.434 62.801 63.100 0.226 0.000 0.869 407 P CB 1.059 32.833 31.700 0.123 0.000 0.988 408 W N 2.514 123.640 121.300 -0.289 0.000 2.666 408 W HA 0.538 5.198 4.660 -0.000 0.000 0.334 408 W C -0.492 175.831 176.519 -0.326 0.000 1.051 408 W CA -0.788 56.330 57.345 -0.379 0.000 1.224 408 W CB 1.194 30.249 29.460 -0.676 0.000 1.405 408 W HN 0.043 nan 8.180 nan 0.000 0.513 409 V N 2.356 122.237 119.914 -0.056 0.000 3.158 409 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 409 V C -0.417 175.566 176.094 -0.184 0.000 1.148 409 V CA -1.519 60.669 62.300 -0.186 0.000 1.042 409 V CB 2.363 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 0.473 120.822 120.500 -0.251 0.000 2.633 410 R HA 0.479 4.819 4.340 -0.000 0.000 0.255 410 R C -2.548 173.712 176.300 -0.067 0.000 1.106 410 R CA -0.766 55.304 56.100 -0.051 0.000 0.959 410 R CB 0.763 31.152 30.300 0.147 0.000 1.259 410 R HN 0.591 nan 8.270 nan 0.000 0.453 411 Y N 3.365 123.799 120.300 0.224 0.000 2.364 411 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 411 Y C 0.066 176.071 175.900 0.175 0.000 0.975 411 Y CA -1.066 57.134 58.100 0.166 0.000 1.089 411 Y CB 2.346 40.904 38.460 0.165 0.000 1.192 411 Y HN 0.350 nan 8.280 nan 0.000 0.454 412 I N 2.151 122.884 120.570 0.272 0.000 2.692 412 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 412 I C -1.075 175.111 176.117 0.116 0.000 1.200 412 I CA -0.732 60.668 61.300 0.165 0.000 1.036 412 I CB 2.678 40.746 38.000 0.114 0.000 1.258 412 I HN 0.511 nan 8.210 nan 0.000 0.421 413 T N 4.962 119.549 114.554 0.056 0.000 3.064 413 T HA 0.390 4.740 4.350 -0.000 0.000 0.367 413 T C -0.237 174.356 174.700 -0.179 0.000 1.202 413 T CA -0.587 61.514 62.100 0.002 0.000 1.133 413 T CB 0.784 69.718 68.868 0.111 0.000 1.074 413 T HN 0.544 nan 8.240 nan 0.000 0.519 414 Q N 2.329 122.145 119.800 0.027 0.000 2.838 414 Q HA 0.689 5.029 4.340 -0.000 0.000 0.189 414 Q C 0.093 176.417 176.000 0.539 0.000 1.029 414 Q CA -1.203 54.751 55.803 0.252 0.000 0.919 414 Q CB 1.163 30.010 28.738 0.182 0.000 2.121 414 Q HN 0.564 nan 8.270 nan 0.000 0.455 415 N N -2.401 116.540 118.700 0.402 0.000 5.259 415 N HA -0.087 4.653 4.740 -0.000 0.000 0.246 415 N C -1.123 174.315 175.510 -0.120 0.000 1.120 415 N CA 0.631 53.780 53.050 0.166 0.000 0.742 415 N CB -0.497 38.142 38.487 0.253 0.000 1.678 415 N HN 0.705 nan 8.380 nan 0.000 0.422 416 G N -0.479 108.258 108.800 -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 0.266 45.264 45.100 -0.170 0.000 0.771 416 G HN 0.582 nan 8.290 nan 0.000 0.956 417 D N 0.525 120.911 120.400 -0.024 0.000 2.417 417 D HA -0.062 4.578 4.640 -0.000 0.000 0.240 417 D C -0.176 176.120 176.300 -0.006 0.000 1.062 417 D CA 0.205 54.196 54.000 -0.015 0.000 0.959 417 D CB -0.080 40.715 40.800 -0.008 0.000 0.877 417 D HN 0.315 nan 8.370 nan 0.000 0.528 418 Y N 2.218 122.419 120.300 -0.165 0.000 2.683 418 Y HA 0.015 4.565 4.550 -0.000 0.000 0.355 418 Y C 0.370 176.182 175.900 -0.147 0.000 1.199 418 Y CA 0.320 58.317 58.100 -0.172 0.000 1.654 418 Y CB -0.371 37.903 38.460 -0.310 0.000 1.361 418 Y HN -0.116 nan 8.280 nan 0.000 0.493 419 Q N 4.766 124.462 119.800 -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 -0.146 0.000 1.038 419 Q CA -0.894 54.839 55.803 -0.117 0.000 0.832 419 Q CB 2.517 31.209 28.738 -0.077 0.000 1.323 419 Q HN 0.536 nan 8.270 nan 0.000 0.448 420 L N 1.718 122.899 121.223 -0.070 0.000 2.408 420 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 420 L C -0.297 176.579 176.870 0.010 0.000 0.986 420 L CA -0.864 53.952 54.840 -0.039 0.000 0.820 420 L CB 2.101 44.168 42.059 0.014 0.000 1.303 420 L HN 0.465 nan 8.230 nan 0.000 0.411 421 R N 0.581 121.089 120.500 0.013 0.000 2.608 421 R HA 0.787 5.127 4.340 -0.000 0.000 0.255 421 R C -0.940 175.388 176.300 0.048 0.000 1.086 421 R CA -0.660 55.456 56.100 0.027 0.000 1.125 421 R CB 1.650 31.956 30.300 0.011 0.000 1.193 421 R HN 0.535 nan 8.270 nan 0.000 0.553 422 T N 1.540 116.121 114.554 0.044 0.000 3.705 422 T HA 0.185 4.535 4.350 -0.000 0.000 0.342 422 T C -1.118 173.603 174.700 0.035 0.000 1.043 422 T CA -0.793 61.333 62.100 0.044 0.000 1.071 422 T CB 1.765 70.668 68.868 0.058 0.000 1.124 422 T HN 0.393 nan 8.240 nan 0.000 0.467 423 Q N 0.000 119.815 119.800 0.025 0.000 2.315 423 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 423 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 423 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481