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_O 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 -0.269 0.000 1.107 2 S CB 0.000 63.014 63.200 -0.311 0.000 0.593 3 A N 1.166 123.841 122.820 -0.243 0.000 2.409 3 A HA 0.733 5.053 4.320 -0.000 0.000 0.267 3 A C 0.533 177.983 177.584 -0.222 0.000 1.127 3 A CA 0.203 52.133 52.037 -0.178 0.000 0.795 3 A CB 0.194 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 1.465 nan 8.310 nan 0.000 0.516 5 A N 0.764 123.576 122.820 -0.013 0.000 2.599 5 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 5 A C -1.699 175.929 177.584 0.073 0.000 1.055 5 A CA -0.550 51.528 52.037 0.068 0.000 0.683 5 A CB 1.076 20.164 19.000 0.146 0.000 1.278 5 A HN 0.111 nan 8.150 nan 0.000 0.412 6 V N 1.798 121.737 119.914 0.041 0.000 2.668 6 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 6 V C -1.268 174.845 176.094 0.031 0.000 1.071 6 V CA -0.505 61.834 62.300 0.066 0.000 0.894 6 V CB 1.249 33.058 31.823 -0.023 0.000 1.008 6 V HN 0.858 nan 8.190 nan 0.000 0.425 7 Y N 2.739 122.971 120.300 -0.112 0.000 2.753 7 Y HA 0.872 5.422 4.550 -0.000 0.000 0.324 7 Y C -0.101 175.722 175.900 -0.128 0.000 1.147 7 Y CA -1.640 56.393 58.100 -0.113 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 2.472 122.428 119.914 0.071 0.000 2.610 8 V HA 0.349 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 1.104 32.848 31.823 -0.132 0.000 1.030 8 V HN 0.518 nan 8.190 nan 0.000 0.448 9 L N 3.228 124.458 121.223 0.011 0.000 2.298 9 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 9 L C -0.554 176.310 176.870 -0.009 0.000 1.010 9 L CA -0.810 54.048 54.840 0.030 0.000 0.812 9 L CB 1.982 44.088 42.059 0.078 0.000 1.331 9 L HN 0.707 nan 8.230 nan 0.000 0.450 10 D N 0.414 120.805 120.400 -0.015 0.000 2.256 10 D HA 0.303 4.943 4.640 -0.000 0.000 0.246 10 D C 0.778 177.023 176.300 -0.092 0.000 1.042 10 D CA -0.639 53.312 54.000 -0.083 0.000 0.841 10 D CB 2.066 42.834 40.800 -0.053 0.000 1.223 10 D HN 0.290 nan 8.370 nan 0.000 0.470 11 L N 2.209 123.290 121.223 -0.238 0.000 2.403 11 L HA -0.388 3.952 4.340 -0.000 0.000 0.237 11 L C 2.472 179.344 176.870 0.003 0.000 1.138 11 L CA 2.991 57.696 54.840 -0.225 0.000 0.841 11 L CB -1.775 40.188 42.059 -0.160 0.000 0.979 11 L HN 0.690 nan 8.230 nan 0.000 0.435 12 K N -0.431 119.970 120.400 0.002 0.000 2.207 12 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 12 K C 1.363 178.019 176.600 0.094 0.000 1.046 12 K CA 1.839 58.147 56.287 0.035 0.000 0.929 12 K CB -0.497 32.012 32.500 0.015 0.000 0.720 12 K HN 0.684 nan 8.250 nan 0.000 0.463 13 G N 0.279 109.170 108.800 0.151 0.000 2.141 13 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 13 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 13 G C -0.160 174.827 174.900 0.145 0.000 0.984 13 G CA 0.339 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 0.553 121.011 120.400 0.097 0.000 2.118 14 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 14 K C 0.883 177.531 176.600 0.080 0.000 0.991 14 K CA -0.493 55.841 56.287 0.079 0.000 0.916 14 K CB 1.594 34.130 32.500 0.059 0.000 1.041 14 K HN 0.466 nan 8.250 nan 0.000 0.455 15 V N 7.180 127.150 119.914 0.093 0.000 2.475 15 V HA -0.080 4.040 4.120 -0.000 0.000 0.292 15 V C 0.842 176.993 176.094 0.094 0.000 1.003 15 V CA 0.127 62.499 62.300 0.120 0.000 1.120 15 V CB 0.228 32.143 31.823 0.152 0.000 0.937 15 V HN 0.803 nan 8.190 nan 0.000 0.476 16 L N 7.305 128.571 121.223 0.071 0.000 2.130 16 L HA 0.449 4.789 4.340 -0.000 0.000 0.200 16 L C 0.490 177.394 176.870 0.057 0.000 1.075 16 L CA 1.464 56.330 54.840 0.044 0.000 0.768 16 L CB 0.375 42.421 42.059 -0.022 0.000 0.933 16 L HN 0.703 nan 8.230 nan 0.000 0.451 17 I N -0.454 120.114 120.570 -0.003 0.000 2.746 17 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 17 I C -1.526 174.509 176.117 -0.137 0.000 1.600 17 I CA -0.375 60.907 61.300 -0.030 0.000 1.019 17 I CB 1.275 39.168 38.000 -0.178 0.000 1.426 17 I HN 0.406 nan 8.210 nan 0.000 0.460 18 C N 4.891 124.078 119.300 -0.187 0.000 3.253 18 C HA 0.920 5.380 4.460 -0.000 0.000 0.362 18 C C -1.409 173.413 174.990 -0.280 0.000 1.487 18 C CA -0.757 58.092 59.018 -0.281 0.000 1.179 18 C CB 1.958 29.432 27.740 -0.444 0.000 1.660 18 C HN 1.102 nan 8.230 nan 0.000 0.438 19 R N 1.494 121.850 120.500 -0.239 0.000 2.651 19 R HA 0.604 4.944 4.340 -0.000 0.000 0.278 19 R C -1.646 174.590 176.300 -0.107 0.000 1.010 19 R CA -0.488 55.517 56.100 -0.158 0.000 0.896 19 R CB 1.094 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 0.406 38.857 38.487 -0.061 0.000 1.132 20 N HN 0.572 nan 8.380 nan 0.000 0.511 21 Y N 1.909 122.186 120.300 -0.038 0.000 2.490 21 Y HA 0.231 4.781 4.550 -0.000 0.000 0.281 21 Y C 1.509 177.389 175.900 -0.034 0.000 1.174 21 Y CA 0.026 58.125 58.100 -0.001 0.000 1.295 21 Y CB 0.239 38.691 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 -0.024 0.000 0.793 22 R CB 0.323 30.484 30.300 -0.231 0.000 1.507 22 R HN -0.022 nan 8.270 nan 0.000 0.397 23 G N 1.336 110.143 108.800 0.012 0.000 3.712 23 G HA2 0.418 4.378 3.960 -0.000 0.000 0.327 23 G HA3 0.418 4.378 3.960 -0.000 0.000 0.327 23 G C -1.784 173.129 174.900 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 1.616 122.026 120.400 0.016 0.000 2.964 24 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 24 D C 1.033 177.345 176.300 0.021 0.000 1.223 24 D CA -0.659 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 1.498 121.426 119.914 0.025 0.000 3.415 25 V HA -0.239 3.881 4.120 -0.000 0.000 0.273 25 V C 1.938 178.044 176.094 0.019 0.000 1.260 25 V CA 1.087 63.402 62.300 0.025 0.000 1.235 25 V CB -1.316 30.525 31.823 0.029 0.000 1.001 25 V HN 0.688 nan 8.190 nan 0.000 0.563 26 D N 1.090 121.509 120.400 0.032 0.000 4.769 26 D HA -0.405 4.235 4.640 -0.000 0.000 0.434 26 D C 1.874 178.217 176.300 0.072 0.000 1.471 26 D CA 2.884 56.931 54.000 0.079 0.000 1.222 26 D CB -0.179 40.667 40.800 0.075 0.000 0.703 26 D HN 0.438 nan 8.370 nan 0.000 0.751 27 M N -0.174 119.458 119.600 0.053 0.000 2.168 27 M HA -0.277 4.203 4.480 -0.000 0.000 0.248 27 M C 2.061 178.365 176.300 0.007 0.000 1.086 27 M CA 1.934 57.259 55.300 0.042 0.000 1.070 27 M CB -0.339 32.279 32.600 0.031 0.000 1.332 27 M HN 0.109 nan 8.290 nan 0.000 0.399 28 S N -0.982 114.689 115.700 -0.049 0.000 2.479 28 S HA -0.010 4.460 4.470 -0.000 0.000 0.157 28 S C 1.164 175.567 174.600 -0.327 0.000 1.101 28 S CA 0.081 58.172 58.200 -0.181 0.000 1.696 28 S CB -0.185 62.908 63.200 -0.179 0.000 0.580 28 S HN 0.292 nan 8.310 nan 0.000 0.407 29 E N 0.656 120.551 120.200 -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 1.748 57.907 56.400 -0.402 0.000 1.534 29 E CB -1.484 28.165 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 -0.406 3.714 4.120 -0.000 0.000 0.253 30 V C 2.158 178.259 176.094 0.012 0.000 1.070 30 V CA 3.029 65.271 62.300 -0.097 0.000 1.057 30 V CB -0.373 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 -0.900 119.284 120.200 -0.028 0.000 2.058 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 31 E C 2.024 178.707 176.600 0.137 0.000 0.997 31 E CA 1.945 58.373 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 -1.068 118.009 119.070 0.012 0.000 2.489 32 H HA -0.137 4.419 4.556 -0.000 0.000 0.293 32 H C 1.778 177.058 175.328 -0.080 0.000 1.066 32 H CA 0.384 56.415 56.048 -0.028 0.000 1.305 32 H CB -0.127 29.593 29.762 -0.070 0.000 1.386 32 H HN 0.193 nan 8.280 nan 0.000 0.551 33 F N 1.771 121.638 119.950 -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 59.876 58.000 -0.318 0.000 1.248 33 F CB -0.705 38.172 39.000 -0.205 0.000 0.924 33 F HN 0.044 nan 8.300 nan 0.000 0.553 34 M N 0.597 120.098 119.600 -0.165 0.000 2.609 34 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 34 M C -0.750 175.367 176.300 -0.305 0.000 1.061 34 M CA 2.903 58.032 55.300 -0.285 0.000 1.068 34 M CB -2.023 30.581 32.600 0.007 0.000 1.258 34 M HN 0.114 nan 8.290 nan 0.000 0.471 35 P HA -0.230 nan 4.420 nan 0.000 0.218 35 P C 1.792 178.978 177.300 -0.190 0.000 1.165 35 P CA 2.074 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 -1.977 118.456 120.570 -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 1.185 62.336 61.300 -0.249 0.000 1.317 36 I CB -0.889 36.941 38.000 -0.284 0.000 1.031 36 I HN -0.045 nan 8.210 nan 0.000 0.401 37 L N 0.827 121.724 121.223 -0.543 0.000 1.978 37 L HA -0.349 3.991 4.340 -0.000 0.000 0.235 37 L C 2.597 179.258 176.870 -0.348 0.000 1.094 37 L CA 2.304 56.788 54.840 -0.593 0.000 0.814 37 L CB -0.672 40.826 42.059 -0.936 0.000 0.911 37 L HN 0.166 nan 8.230 nan 0.000 0.442 38 M N -0.936 118.483 119.600 -0.302 0.000 2.405 38 M HA -0.368 4.112 4.480 -0.000 0.000 0.256 38 M C 2.163 178.386 176.300 -0.127 0.000 1.067 38 M CA 2.578 57.769 55.300 -0.182 0.000 1.073 38 M CB -0.825 31.692 32.600 -0.140 0.000 1.273 38 M HN 0.391 nan 8.290 nan 0.000 0.443 39 E N -0.165 119.965 120.200 -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 1.143 57.500 56.400 -0.073 0.000 0.812 39 E CB -0.102 29.555 29.700 -0.072 0.000 0.743 39 E HN 0.291 nan 8.360 nan 0.000 0.453 40 K N 0.525 120.872 120.400 -0.088 0.000 2.515 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 40 K C 1.621 178.197 176.600 -0.040 0.000 1.038 40 K CA 0.609 56.861 56.287 -0.058 0.000 0.967 40 K CB 0.056 32.517 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 0.237 56.613 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 1.256 177.875 176.600 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 -0.370 119.841 120.200 0.017 0.000 2.502 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 43 E C 1.175 177.788 176.600 0.023 0.000 1.062 43 E CA 0.338 56.751 56.400 0.021 0.000 0.867 43 E CB 0.052 29.759 29.700 0.011 0.000 0.888 43 E HN 0.343 nan 8.360 nan 0.000 0.510 44 G N 1.700 110.512 108.800 0.020 0.000 2.451 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 44 G C 0.753 175.671 174.900 0.029 0.000 1.033 44 G CA 0.685 45.800 45.100 0.024 0.000 0.633 44 G HN 0.198 nan 8.290 nan 0.000 0.537 45 M N 1.214 120.829 119.600 0.025 0.000 3.763 45 M HA 0.300 4.780 4.480 -0.000 0.000 0.183 45 M C 0.782 177.106 176.300 0.039 0.000 1.544 45 M CA -0.211 55.107 55.300 0.029 0.000 1.722 45 M CB -0.947 31.666 32.600 0.022 0.000 1.155 45 M HN 0.365 nan 8.290 nan 0.000 0.528 46 L N 1.188 122.444 121.223 0.055 0.000 2.363 46 L HA 0.195 4.535 4.340 -0.000 0.000 0.286 46 L C 0.034 176.987 176.870 0.138 0.000 1.106 46 L CA 0.037 54.931 54.840 0.089 0.000 0.859 46 L CB 0.379 42.492 42.059 0.091 0.000 1.223 46 L HN 0.355 nan 8.230 nan 0.000 0.446 47 S N 5.351 121.148 115.700 0.163 0.000 2.482 47 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 47 S C -1.989 172.772 174.600 0.269 0.000 1.091 47 S CA -1.375 56.921 58.200 0.160 0.000 1.057 47 S CB 1.889 65.148 63.200 0.099 0.000 1.031 47 S HN 0.455 nan 8.310 nan 0.000 0.485 48 P HA 0.214 nan 4.420 nan 0.000 0.251 48 P C -0.691 176.660 177.300 0.085 0.000 1.251 48 P CA 0.467 63.460 63.100 -0.179 0.000 0.763 48 P CB -0.112 31.456 31.700 -0.219 0.000 1.067 49 I N 0.112 120.813 120.570 0.219 0.000 2.583 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 49 I C -0.310 175.962 176.117 0.259 0.000 1.089 49 I CA -1.255 60.194 61.300 0.247 0.000 1.103 49 I CB 0.975 39.052 38.000 0.128 0.000 1.209 49 I HN -0.216 nan 8.210 nan 0.000 0.484 50 L N 4.090 125.518 121.223 0.342 0.000 2.399 50 L HA 0.804 5.144 4.340 -0.000 0.000 0.265 50 L C 0.674 177.672 176.870 0.214 0.000 1.089 50 L CA -0.163 54.790 54.840 0.189 0.000 0.802 50 L CB 1.262 43.322 42.059 0.002 0.000 1.180 50 L HN 0.647 nan 8.230 nan 0.000 0.454 51 A N 0.763 123.649 122.820 0.110 0.000 2.342 51 A HA 0.671 4.991 4.320 -0.000 0.000 0.323 51 A C -1.169 176.506 177.584 0.153 0.000 1.125 51 A CA -0.312 51.819 52.037 0.157 0.000 0.785 51 A CB 0.699 19.760 19.000 0.102 0.000 1.221 51 A HN 0.740 nan 8.150 nan 0.000 0.463 52 H N 1.440 120.597 119.070 0.144 0.000 3.277 52 H HA 0.383 4.939 4.556 -0.000 0.000 0.329 52 H C 0.787 176.215 175.328 0.167 0.000 1.034 52 H CA 0.317 56.449 56.048 0.140 0.000 1.530 52 H CB 0.861 30.734 29.762 0.186 0.000 1.837 52 H HN 1.641 nan 8.280 nan 0.000 0.493 53 G N 3.032 111.813 108.800 -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 -3.046 105.849 108.800 0.159 0.000 2.173 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.174 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.174 54 G C -0.147 174.848 174.900 0.159 0.000 1.025 54 G CA 0.128 45.307 45.100 0.133 0.000 0.706 54 G HN 1.589 nan 8.290 nan 0.000 0.499 55 V N 0.288 120.348 119.914 0.242 0.000 2.482 55 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 55 V C 0.122 176.430 176.094 0.356 0.000 1.026 55 V CA -1.145 61.295 62.300 0.234 0.000 0.856 55 V CB 1.584 33.573 31.823 0.277 0.000 1.001 55 V HN 0.371 nan 8.190 nan 0.000 0.424 56 R N 3.577 124.197 120.500 0.200 0.000 2.536 56 R HA 0.767 5.107 4.340 -0.000 0.000 0.279 56 R C -1.261 175.185 176.300 0.242 0.000 1.001 56 R CA -0.469 55.820 56.100 0.314 0.000 1.027 56 R CB 0.782 31.188 30.300 0.177 0.000 1.096 56 R HN 0.495 nan 8.270 nan 0.000 0.502 57 F N 1.383 121.437 119.950 0.173 0.000 2.499 57 F HA 0.450 4.977 4.527 -0.000 0.000 0.333 57 F C -0.568 175.398 175.800 0.277 0.000 1.138 57 F CA -0.894 57.235 58.000 0.214 0.000 0.945 57 F CB 1.372 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 5.262 125.033 119.600 0.285 0.000 2.180 58 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 58 M C -0.835 175.480 176.300 0.025 0.000 1.125 58 M CA -0.294 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 4.645 125.877 121.300 -0.112 0.000 3.047 59 W HA 0.879 5.539 4.660 0.000 0.000 0.341 59 W C -1.924 174.474 176.519 -0.201 0.000 1.225 59 W CA -1.321 55.941 57.345 -0.139 0.000 1.150 59 W CB 0.800 30.297 29.460 0.062 0.000 1.470 59 W HN 0.753 nan 8.180 nan 0.000 0.578 60 I N 0.027 120.780 120.570 0.305 0.000 2.649 60 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 60 I C -1.204 175.212 176.117 0.499 0.000 1.222 60 I CA -0.941 60.504 61.300 0.242 0.000 1.046 60 I CB 2.348 40.320 38.000 -0.046 0.000 1.272 60 I HN 0.466 nan 8.210 nan 0.000 0.425 61 K N 4.705 125.478 120.400 0.622 0.000 2.183 61 K HA 0.471 4.791 4.320 -0.000 0.000 0.274 61 K C -1.530 175.240 176.600 0.283 0.000 1.009 61 K CA -0.383 56.206 56.287 0.503 0.000 0.888 61 K CB 1.052 33.897 32.500 0.575 0.000 1.078 61 K HN 0.855 nan 8.250 nan 0.000 0.459 62 H N 2.548 121.668 119.070 0.083 0.000 2.690 62 H HA 0.265 4.821 4.556 -0.000 0.000 0.368 62 H C -0.704 174.615 175.328 -0.015 0.000 1.150 62 H CA -0.546 55.512 56.048 0.017 0.000 1.174 62 H CB 0.988 30.729 29.762 -0.036 0.000 1.684 62 H HN 0.681 nan 8.280 nan 0.000 0.538 63 N N 4.301 122.881 118.700 -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 0.331 118.977 118.700 -0.090 0.000 2.900 64 N HA -0.230 4.510 4.740 -0.000 0.000 0.240 64 N C -1.308 174.107 175.510 -0.159 0.000 0.953 64 N CA 1.139 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 0.807 121.945 121.223 -0.141 0.000 2.528 65 L HA 0.354 4.694 4.340 -0.000 0.000 0.267 65 L C -0.663 176.177 176.870 -0.050 0.000 0.961 65 L CA -0.704 54.062 54.840 -0.124 0.000 0.866 65 L CB 1.381 43.405 42.059 -0.058 0.000 1.248 65 L HN -0.052 nan 8.230 nan 0.000 0.404 66 Y N 3.280 123.586 120.300 0.010 0.000 2.316 66 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 66 Y C -0.082 175.801 175.900 -0.027 0.000 1.083 66 Y CA -0.695 57.420 58.100 0.025 0.000 1.206 66 Y CB 1.697 40.157 38.460 0.001 0.000 1.195 66 Y HN 0.360 nan 8.280 nan 0.000 0.497 67 L N 4.779 126.115 121.223 0.188 0.000 2.322 67 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 67 L C -1.067 175.810 176.870 0.011 0.000 1.014 67 L CA -0.686 54.176 54.840 0.037 0.000 0.815 67 L CB 1.486 43.531 42.059 -0.022 0.000 1.247 67 L HN 0.398 nan 8.230 nan 0.000 0.421 68 V N 3.218 123.099 119.914 -0.056 0.000 3.049 68 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 68 V C -0.437 175.618 176.094 -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 33.277 31.823 -0.289 0.000 1.039 68 V HN 0.946 nan 8.190 nan 0.000 0.430 69 A N 1.502 124.272 122.820 -0.083 0.000 2.386 69 A HA 1.005 5.325 4.320 -0.000 0.000 0.308 69 A C -0.416 177.075 177.584 -0.156 0.000 1.128 69 A CA -0.614 51.373 52.037 -0.083 0.000 0.789 69 A CB 2.020 20.966 19.000 -0.091 0.000 1.325 69 A HN 0.799 nan 8.150 nan 0.000 0.437 70 T N 0.677 115.142 114.554 -0.148 0.000 2.916 70 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 70 T C -0.750 173.854 174.700 -0.159 0.000 1.119 70 T CA -0.171 61.774 62.100 -0.259 0.000 1.008 70 T CB 1.492 70.204 68.868 -0.260 0.000 1.129 70 T HN 1.574 nan 8.240 nan 0.000 0.480 71 S N 1.041 116.650 115.700 -0.152 0.000 2.543 71 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 71 S C 0.014 174.583 174.600 -0.052 0.000 1.149 71 S CA -0.780 57.365 58.200 -0.092 0.000 0.866 71 S CB 2.128 65.286 63.200 -0.070 0.000 1.111 71 S HN 0.734 nan 8.310 nan 0.000 0.457 72 K N 1.681 122.060 120.400 -0.035 0.000 2.244 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 72 K C 0.599 177.205 176.600 0.011 0.000 1.052 72 K CA 0.137 56.425 56.287 0.002 0.000 0.980 72 K CB -0.003 32.501 32.500 0.007 0.000 0.838 72 K HN 0.619 nan 8.250 nan 0.000 0.481 73 K N 1.152 121.549 120.400 -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 0.264 32.762 32.500 -0.002 0.000 1.196 73 K HN -0.025 nan 8.250 nan 0.000 0.509 74 N N 1.013 119.720 118.700 0.011 0.000 2.448 74 N HA 0.067 4.807 4.740 -0.000 0.000 0.250 74 N C -1.009 174.502 175.510 0.001 0.000 1.136 74 N CA -0.024 53.033 53.050 0.012 0.000 0.953 74 N CB 0.312 38.809 38.487 0.017 0.000 1.251 74 N HN 0.553 nan 8.380 nan 0.000 0.502 75 A N 2.724 125.541 122.820 -0.004 0.000 2.346 75 A HA 0.180 4.500 4.320 -0.000 0.000 0.252 75 A C 0.596 178.176 177.584 -0.007 0.000 1.089 75 A CA -0.414 51.614 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 2.070 121.364 119.300 -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 -2.590 25.151 27.740 0.001 0.000 2.384 76 C HN 0.613 nan 8.230 nan 0.000 0.605 77 V N 2.584 122.505 119.914 0.012 0.000 2.308 77 V HA -0.452 3.668 4.120 -0.000 0.000 0.251 77 V C 2.630 178.755 176.094 0.053 0.000 1.055 77 V CA 2.951 65.267 62.300 0.027 0.000 1.105 77 V CB -1.685 30.083 31.823 -0.092 0.000 0.785 77 V HN 0.796 nan 8.190 nan 0.000 0.479 78 S N 0.783 116.471 115.700 -0.021 0.000 2.457 78 S HA -0.352 4.118 4.470 -0.000 0.000 0.269 78 S C 1.612 176.264 174.600 0.087 0.000 1.139 78 S CA 2.511 60.711 58.200 0.001 0.000 1.176 78 S CB -1.144 62.048 63.200 -0.013 0.000 1.088 78 S HN 0.522 nan 8.310 nan 0.000 0.443 79 L N 1.292 122.564 121.223 0.081 0.000 1.908 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.227 79 L C 2.600 179.586 176.870 0.193 0.000 1.087 79 L CA 1.807 56.711 54.840 0.106 0.000 0.797 79 L CB -1.292 40.804 42.059 0.061 0.000 0.893 79 L HN 0.255 nan 8.230 nan 0.000 0.432 80 V N -0.206 119.822 119.914 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 0.181 0.000 1.076 80 V CA 2.631 65.053 62.300 0.204 0.000 1.084 80 V CB -0.987 30.936 31.823 0.166 0.000 0.706 80 V HN 0.263 nan 8.190 nan 0.000 0.461 81 F N 0.447 120.405 119.950 0.014 0.000 2.043 81 F HA -0.240 4.287 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 -0.088 115.766 115.700 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 1.637 59.954 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 2.705 122.680 119.950 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 1.945 59.943 58.000 -0.003 0.000 1.200 83 F CB -1.351 37.624 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 -1.472 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 0.708 120.914 120.300 -0.158 0.000 2.096 85 Y HA -0.375 4.175 4.550 0.000 0.000 0.278 85 Y C 2.773 178.642 175.900 -0.051 0.000 1.192 85 Y CA 1.862 59.920 58.100 -0.070 0.000 1.143 85 Y CB -0.059 38.391 38.460 -0.016 0.000 0.963 85 Y HN 0.067 nan 8.280 nan 0.000 0.505 86 K N -0.165 120.361 120.400 0.210 0.000 2.044 86 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 86 K C 2.087 178.677 176.600 -0.017 0.000 1.049 86 K CA 1.648 58.020 56.287 0.142 0.000 0.927 86 K CB -1.147 31.459 32.500 0.177 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.443 87 V N 1.464 121.339 119.914 -0.065 0.000 2.252 87 V HA -0.310 3.810 4.120 -0.000 0.000 0.255 87 V C 2.590 178.587 176.094 -0.163 0.000 1.071 87 V CA 2.023 64.227 62.300 -0.161 0.000 1.050 87 V CB -0.826 30.875 31.823 -0.203 0.000 0.654 87 V HN 0.007 nan 8.190 nan 0.000 0.448 88 V N -0.607 119.210 119.914 -0.161 0.000 2.214 88 V HA -0.411 3.709 4.120 -0.000 0.000 0.247 88 V C 2.433 178.414 176.094 -0.189 0.000 1.051 88 V CA 2.628 64.805 62.300 -0.205 0.000 1.003 88 V CB -0.873 30.630 31.823 -0.533 0.000 0.635 88 V HN 0.637 nan 8.190 nan 0.000 0.447 89 Q N -0.217 119.477 119.800 -0.177 0.000 2.094 89 Q HA -0.304 4.037 4.340 -0.000 0.000 0.217 89 Q C 1.901 177.783 176.000 -0.197 0.000 1.046 89 Q CA 3.234 58.974 55.803 -0.105 0.000 0.911 89 Q CB -1.157 27.573 28.738 -0.012 0.000 1.038 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 V N -0.171 119.577 119.914 -0.277 0.000 2.214 90 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 90 V C 2.076 177.878 176.094 -0.487 0.000 1.051 90 V CA 2.313 64.353 62.300 -0.434 0.000 1.003 90 V CB -0.935 30.562 31.823 -0.544 0.000 0.635 90 V HN 0.370 nan 8.190 nan 0.000 0.447 91 F N 1.702 121.463 119.950 -0.315 0.000 2.015 91 F HA -0.285 4.242 4.527 0.000 0.000 0.297 91 F C 2.949 178.214 175.800 -0.892 0.000 1.141 91 F CA 2.082 59.743 58.000 -0.564 0.000 1.192 91 F CB -1.663 37.181 39.000 -0.259 0.000 0.957 91 F HN 0.272 nan 8.300 nan 0.000 0.491 92 S N -0.608 114.918 115.700 -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 -0.226 0.000 1.035 92 S CB -0.971 62.161 63.200 -0.114 0.000 0.840 92 S HN 0.634 nan 8.310 nan 0.000 0.475 93 E N 0.017 120.042 120.200 -0.293 0.000 2.076 93 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 93 E C 1.785 178.264 176.600 -0.203 0.000 0.979 93 E CA 0.704 56.961 56.400 -0.239 0.000 0.807 93 E CB -0.214 29.306 29.700 -0.301 0.000 0.761 93 E HN 0.789 nan 8.360 nan 0.000 0.454 94 Y N -0.645 119.421 120.300 -0.391 0.000 2.274 94 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 94 Y C 0.214 176.060 175.900 -0.091 0.000 1.145 94 Y CA 0.277 58.212 58.100 -0.274 0.000 1.203 94 Y CB 0.301 38.607 38.460 -0.256 0.000 0.984 94 Y HN 0.022 nan 8.280 nan 0.000 0.533 95 F N -3.480 116.611 119.950 0.235 0.000 2.619 95 F HA 0.470 4.997 4.527 0.000 0.000 0.308 95 F C 0.245 176.107 175.800 0.105 0.000 1.097 95 F CA -2.123 55.961 58.000 0.141 0.000 0.953 95 F CB 0.968 40.038 39.000 0.117 0.000 1.287 95 F HN -0.504 nan 8.300 nan 0.000 0.446 96 K N 1.076 121.640 120.400 0.274 0.000 2.005 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.229 96 K C -0.371 176.332 176.600 0.171 0.000 1.050 96 K CA 2.465 58.852 56.287 0.167 0.000 0.994 96 K CB -0.150 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 -0.324 120.019 120.200 0.239 0.000 2.343 97 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 97 E C -0.947 175.813 176.600 0.267 0.000 0.895 97 E CA -0.973 55.555 56.400 0.214 0.000 0.767 97 E CB 1.457 31.248 29.700 0.151 0.000 1.248 97 E HN -0.033 nan 8.360 nan 0.000 0.440 98 L N 1.558 122.913 121.223 0.218 0.000 2.452 98 L HA 0.418 4.758 4.340 -0.000 0.000 0.267 98 L C 0.186 177.117 176.870 0.103 0.000 1.188 98 L CA 0.822 55.756 54.840 0.156 0.000 0.821 98 L CB -0.409 41.663 42.059 0.022 0.000 1.102 98 L HN 0.790 nan 8.230 nan 0.000 0.470 99 E N -0.324 119.879 120.200 0.005 0.000 2.500 99 E HA -0.001 4.349 4.350 -0.000 0.000 0.288 99 E C 0.009 176.556 176.600 -0.088 0.000 1.147 99 E CA -0.382 56.005 56.400 -0.023 0.000 0.916 99 E CB 1.164 30.862 29.700 -0.004 0.000 1.181 99 E HN 0.669 nan 8.360 nan 0.000 0.433 100 E N 1.889 122.039 120.200 -0.084 0.000 2.072 100 E HA -0.375 3.975 4.350 -0.000 0.000 0.218 100 E C 1.428 177.962 176.600 -0.110 0.000 1.051 100 E CA 2.463 58.804 56.400 -0.098 0.000 0.880 100 E CB 0.023 29.686 29.700 -0.062 0.000 0.783 100 E HN 0.595 nan 8.360 nan 0.000 0.473 101 E N -0.217 119.940 120.200 -0.072 0.000 2.119 101 E HA -0.336 4.014 4.350 -0.000 0.000 0.221 101 E C 2.065 178.587 176.600 -0.129 0.000 1.062 101 E CA 2.474 58.834 56.400 -0.067 0.000 0.894 101 E CB -0.273 29.401 29.700 -0.043 0.000 0.785 101 E HN 0.269 nan 8.360 nan 0.000 0.472 102 S N 0.456 116.050 115.700 -0.176 0.000 2.389 102 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 102 S C 2.029 176.328 174.600 -0.501 0.000 1.048 102 S CA 1.887 59.874 58.200 -0.355 0.000 1.117 102 S CB -0.614 62.382 63.200 -0.340 0.000 1.020 102 S HN 0.345 nan 8.310 nan 0.000 0.430 103 I N 1.213 121.499 120.570 -0.473 0.000 2.118 103 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 103 I C 2.644 178.399 176.117 -0.603 0.000 1.070 103 I CA 1.599 62.544 61.300 -0.592 0.000 1.327 103 I CB -0.470 37.200 38.000 -0.549 0.000 1.034 103 I HN 0.162 nan 8.210 nan 0.000 0.405 104 R N 1.342 121.657 120.500 -0.307 0.000 2.244 104 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 104 R C 1.565 178.090 176.300 0.374 0.000 1.177 104 R CA 1.777 57.983 56.100 0.176 0.000 1.004 104 R CB -0.428 29.953 30.300 0.136 0.000 0.873 104 R HN 0.492 nan 8.270 nan 0.000 0.469 105 D N -0.803 119.630 120.400 0.056 0.000 2.429 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 105 D C 0.660 177.059 176.300 0.165 0.000 1.076 105 D CA 0.659 54.726 54.000 0.111 0.000 0.955 105 D CB -0.420 40.379 40.800 -0.003 0.000 1.076 105 D HN 0.188 nan 8.370 nan 0.000 0.448 106 N N 1.128 119.791 118.700 -0.063 0.000 2.617 106 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 106 N C 1.243 176.792 175.510 0.065 0.000 1.317 106 N CA -0.010 53.017 53.050 -0.039 0.000 0.892 106 N CB -0.332 38.030 38.487 -0.208 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.450 107 F N 1.306 121.259 119.950 0.004 0.000 2.132 107 F HA -0.414 4.113 4.527 0.000 0.000 0.294 107 F C 2.509 178.455 175.800 0.243 0.000 1.157 107 F CA 1.583 59.654 58.000 0.117 0.000 1.258 107 F CB -1.201 37.887 39.000 0.146 0.000 0.927 107 F HN -0.111 nan 8.300 nan 0.000 0.535 108 V N 1.759 121.931 119.914 0.429 0.000 2.238 108 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 108 V C 2.296 178.556 176.094 0.277 0.000 1.050 108 V CA 2.777 65.248 62.300 0.285 0.000 1.045 108 V CB -1.357 30.546 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 2.386 63.772 61.300 0.142 0.000 1.326 109 I CB -0.887 37.145 38.000 0.054 0.000 1.028 109 I HN 0.288 nan 8.210 nan 0.000 0.412 110 I N 0.184 120.907 120.570 0.255 0.000 2.118 110 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 110 I C 2.757 178.990 176.117 0.192 0.000 1.070 110 I CA 2.083 63.549 61.300 0.277 0.000 1.327 110 I CB -0.698 37.333 38.000 0.052 0.000 1.034 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 Y N 0.983 121.367 120.300 0.139 0.000 2.139 111 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 111 Y C 2.627 178.591 175.900 0.108 0.000 1.179 111 Y CA 1.887 60.051 58.100 0.107 0.000 1.161 111 Y CB -0.402 38.108 38.460 0.083 0.000 0.970 111 Y HN 0.211 nan 8.280 nan 0.000 0.511 112 E N 0.077 120.437 120.200 0.266 0.000 1.996 112 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 112 E C 2.220 178.927 176.600 0.179 0.000 1.002 112 E CA 1.287 57.801 56.400 0.191 0.000 0.840 112 E CB -0.453 29.341 29.700 0.157 0.000 0.786 112 E HN 0.299 nan 8.360 nan 0.000 0.469 113 L N 0.854 122.190 121.223 0.190 0.000 2.017 113 L HA -0.363 3.977 4.340 -0.000 0.000 0.234 113 L C 2.718 179.678 176.870 0.151 0.000 1.097 113 L CA 1.503 56.443 54.840 0.166 0.000 0.816 113 L CB -0.944 41.228 42.059 0.188 0.000 0.914 113 L HN 0.363 nan 8.230 nan 0.000 0.444 114 L N -0.515 120.824 121.223 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 57.253 54.840 0.241 0.000 0.791 114 L CB -0.824 41.360 42.059 0.209 0.000 0.898 114 L HN 0.399 nan 8.230 nan 0.000 0.440 115 D N -0.617 119.895 120.400 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 1.398 55.486 54.000 0.147 0.000 0.844 115 D CB -0.026 40.832 40.800 0.096 0.000 0.944 115 D HN 0.323 nan 8.370 nan 0.000 0.447 116 E N -0.079 120.186 120.200 0.108 0.000 2.427 116 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 116 E C 2.152 178.735 176.600 -0.028 0.000 1.028 116 E CA 0.152 56.565 56.400 0.022 0.000 0.864 116 E CB 0.045 29.759 29.700 0.024 0.000 0.813 116 E HN 0.441 nan 8.360 nan 0.000 0.514 117 L N -0.210 121.033 121.223 0.034 0.000 2.131 117 L HA 0.083 4.423 4.340 -0.000 0.000 0.206 117 L C 1.571 178.373 176.870 -0.113 0.000 1.087 117 L CA 0.702 55.527 54.840 -0.024 0.000 0.767 117 L CB -0.114 41.996 42.059 0.085 0.000 0.917 117 L HN 0.182 nan 8.230 nan 0.000 0.441 118 M N -2.572 117.031 119.600 0.004 0.000 3.008 118 M HA 0.490 4.970 4.480 -0.000 0.000 0.271 118 M C -2.228 174.190 176.300 0.196 0.000 1.265 118 M CA -0.765 54.501 55.300 -0.057 0.000 0.817 118 M CB 2.966 35.380 32.600 -0.310 0.000 1.638 118 M HN -0.324 nan 8.290 nan 0.000 0.479 119 D N 0.228 120.747 120.400 0.198 0.000 2.927 119 D HA 0.385 5.025 4.640 -0.000 0.000 0.219 119 D C -0.518 176.056 176.300 0.456 0.000 1.248 119 D CA 0.037 54.261 54.000 0.374 0.000 0.861 119 D CB 1.753 42.691 40.800 0.231 0.000 1.677 119 D HN 0.731 nan 8.370 nan 0.000 0.511 120 F N 2.830 122.984 119.950 0.340 0.000 3.087 120 F HA -0.311 4.216 4.527 -0.000 0.000 0.286 120 F C 0.979 176.878 175.800 0.165 0.000 0.810 120 F CA 2.907 61.056 58.000 0.248 0.000 1.024 120 F CB -0.837 38.284 39.000 0.202 0.000 1.278 120 F HN 0.707 nan 8.300 nan 0.000 0.433 121 G N -1.695 107.116 108.800 0.018 0.000 2.472 121 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 121 G C 0.021 174.772 174.900 -0.248 0.000 2.125 121 G CA -0.376 44.557 45.100 -0.277 0.000 1.637 121 G HN 0.524 nan 8.290 nan 0.000 0.548 122 Y N 3.433 123.714 120.300 -0.032 0.000 2.916 122 Y HA 0.320 4.870 4.550 -0.000 0.000 0.344 122 Y C -1.881 173.945 175.900 -0.124 0.000 1.282 122 Y CA 0.137 58.204 58.100 -0.054 0.000 1.604 122 Y CB 0.044 38.515 38.460 0.017 0.000 1.207 122 Y HN 0.130 nan 8.280 nan 0.000 0.561 123 P HA 0.096 nan 4.420 nan 0.000 0.280 123 P C -1.148 176.050 177.300 -0.171 0.000 1.386 123 P CA -0.504 62.421 63.100 -0.292 0.000 0.899 123 P CB 0.507 31.814 31.700 -0.656 0.000 1.098 124 Q N 1.899 121.636 119.800 -0.105 0.000 2.244 124 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 124 Q C 0.458 176.364 176.000 -0.156 0.000 1.122 124 Q CA 0.133 55.876 55.803 -0.101 0.000 0.920 124 Q CB -0.434 28.246 28.738 -0.097 0.000 1.186 124 Q HN 0.392 nan 8.270 nan 0.000 0.393 125 T N 2.679 117.148 114.554 -0.142 0.000 2.708 125 T HA -0.121 4.229 4.350 -0.000 0.000 0.293 125 T C -0.027 174.580 174.700 -0.156 0.000 1.009 125 T CA 0.631 62.645 62.100 -0.144 0.000 1.158 125 T CB 0.088 68.894 68.868 -0.102 0.000 1.078 125 T HN 0.679 nan 8.240 nan 0.000 0.465 126 T N 2.973 117.446 114.554 -0.135 0.000 3.393 126 T HA 0.432 4.782 4.350 -0.000 0.000 0.359 126 T C -1.408 173.236 174.700 -0.094 0.000 1.380 126 T CA -0.880 61.148 62.100 -0.120 0.000 1.132 126 T CB 1.884 70.676 68.868 -0.126 0.000 1.284 126 T HN 0.702 nan 8.240 nan 0.000 0.477 127 D N 0.652 120.998 120.400 -0.090 0.000 2.661 127 D HA 0.424 5.064 4.640 -0.000 0.000 0.228 127 D C 1.350 177.586 176.300 -0.106 0.000 1.210 127 D CA -0.190 53.756 54.000 -0.089 0.000 0.826 127 D CB 2.425 43.187 40.800 -0.063 0.000 1.542 127 D HN 0.482 nan 8.370 nan 0.000 0.447 128 S N 3.383 118.993 115.700 -0.150 0.000 2.492 128 S HA -0.284 4.186 4.470 -0.000 0.000 0.234 128 S C 1.640 176.178 174.600 -0.103 0.000 1.050 128 S CA 1.299 59.379 58.200 -0.199 0.000 1.203 128 S CB -0.427 62.626 63.200 -0.245 0.000 1.161 128 S HN 0.629 nan 8.310 nan 0.000 0.417 129 K N 1.137 121.497 120.400 -0.067 0.000 2.074 129 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 129 K C 1.998 178.608 176.600 0.017 0.000 1.048 129 K CA 1.763 58.040 56.287 -0.015 0.000 0.926 129 K CB -0.646 31.846 32.500 -0.013 0.000 0.713 129 K HN 0.526 nan 8.250 nan 0.000 0.444 130 I N 1.173 121.746 120.570 0.005 0.000 3.387 130 I HA -0.186 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 61.729 61.300 0.029 0.000 1.318 130 I CB -0.087 37.910 38.000 -0.006 0.000 1.023 130 I HN 0.176 nan 8.210 nan 0.000 0.540 131 L N -0.270 121.002 121.223 0.082 0.000 2.598 131 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 131 L C 2.166 179.165 176.870 0.214 0.000 1.054 131 L CA 0.593 55.522 54.840 0.148 0.000 0.934 131 L CB -0.302 41.788 42.059 0.053 0.000 1.704 131 L HN 0.216 nan 8.230 nan 0.000 0.491 132 Q N 0.773 120.670 119.800 0.162 0.000 2.498 132 Q HA -0.317 4.023 4.340 -0.000 0.000 0.219 132 Q C 1.166 177.248 176.000 0.136 0.000 0.997 132 Q CA 2.277 58.191 55.803 0.185 0.000 0.934 132 Q CB -0.842 27.985 28.738 0.148 0.000 0.924 132 Q HN 0.834 nan 8.270 nan 0.000 0.465 133 E N -0.224 120.055 120.200 0.131 0.000 2.190 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 133 E C 1.204 177.784 176.600 -0.034 0.000 0.978 133 E CA 0.322 56.740 56.400 0.031 0.000 0.839 133 E CB -0.291 29.409 29.700 -0.000 0.000 0.787 133 E HN 0.388 nan 8.360 nan 0.000 0.473 134 F N 1.803 121.777 119.950 0.040 0.000 2.710 134 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 134 F C 0.760 176.589 175.800 0.048 0.000 1.137 134 F CA -0.190 57.834 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 0.048 nan 8.300 nan 0.000 0.580 135 I N -2.922 117.765 120.570 0.194 0.000 2.331 135 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 135 I C 0.965 177.117 176.117 0.059 0.000 0.998 135 I CA -0.423 60.957 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 3.594 118.175 114.554 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 1.648 121.433 119.800 -0.025 0.000 2.297 137 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 137 Q C -0.630 175.299 176.000 -0.119 0.000 1.051 137 Q CA -0.711 55.059 55.803 -0.055 0.000 0.869 137 Q CB 1.284 29.994 28.738 -0.047 0.000 1.346 137 Q HN 0.528 nan 8.270 nan 0.000 0.457 138 E N -0.017 120.104 120.200 -0.132 0.000 2.390 138 E HA 0.428 4.778 4.350 -0.000 0.000 0.261 138 E C -0.377 176.059 176.600 -0.274 0.000 1.076 138 E CA -0.073 56.210 56.400 -0.195 0.000 0.905 138 E CB 0.596 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 1.807 110.427 108.800 -0.301 0.000 2.552 139 G HA2 0.251 4.211 3.960 -0.000 0.000 0.318 139 G HA3 0.251 4.211 3.960 -0.000 0.000 0.318 139 G C -1.013 173.719 174.900 -0.281 0.000 1.240 139 G CA -0.554 44.356 45.100 -0.316 0.000 1.002 139 G HN 0.596 nan 8.290 nan 0.000 0.493 140 H N 0.625 119.728 119.070 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 -0.175 55.905 56.048 0.055 0.000 1.301 140 H CB 1.505 31.272 29.762 0.007 0.000 1.425 140 H HN 0.350 nan 8.280 nan 0.000 0.471 141 K N 1.871 122.425 120.400 0.256 0.000 2.318 141 K HA 0.554 4.874 4.320 -0.000 0.000 0.243 141 K C -0.093 176.612 176.600 0.174 0.000 1.047 141 K CA -0.694 55.754 56.287 0.268 0.000 0.937 141 K CB 0.912 33.540 32.500 0.213 0.000 1.225 141 K HN 0.376 nan 8.250 nan 0.000 0.506 142 L N 1.924 123.241 121.223 0.157 0.000 2.408 142 L HA 0.083 4.423 4.340 -0.000 0.000 0.260 142 L C -0.955 175.965 176.870 0.084 0.000 1.305 142 L CA -0.384 54.511 54.840 0.093 0.000 0.850 142 L CB 1.212 43.306 42.059 0.057 0.000 1.004 142 L HN 0.713 nan 8.230 nan 0.000 0.506 143 E N 0.640 120.881 120.200 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 -0.261 56.168 56.400 0.049 0.000 0.857 143 E CB 1.844 31.567 29.700 0.038 0.000 1.040 143 E HN 0.196 nan 8.360 nan 0.000 0.408 144 T N 1.313 115.880 114.554 0.023 0.000 2.696 144 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 144 T C -0.401 174.303 174.700 0.008 0.000 1.095 144 T CA -0.398 61.712 62.100 0.017 0.000 1.026 144 T CB 1.796 70.677 68.868 0.023 0.000 1.390 144 T HN 0.823 nan 8.240 nan 0.000 0.513 158 S N -1.345 114.322 115.700 -0.055 0.000 2.025 158 S HA -0.322 4.148 4.470 -0.000 0.000 0.231 158 S C 0.643 175.064 174.600 -0.298 0.000 1.075 158 S CA 2.410 60.498 58.200 -0.187 0.000 1.586 158 S CB -1.230 61.822 63.200 -0.248 0.000 2.055 158 S HN 0.682 nan 8.310 nan 0.000 0.569 159 W N 1.971 123.257 121.300 -0.023 0.000 2.800 159 W HA 0.251 4.911 4.660 -0.000 0.000 0.249 159 W C 1.188 177.671 176.519 -0.059 0.000 1.294 159 W CA 0.270 57.596 57.345 -0.032 0.000 1.402 159 W CB 0.252 29.696 29.460 -0.027 0.000 1.126 159 W HN 0.156 nan 8.180 nan 0.000 0.652 160 R N 1.238 121.794 120.500 0.093 0.000 2.388 160 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 160 R C 0.531 176.827 176.300 -0.006 0.000 0.959 160 R CA -0.184 55.938 56.100 0.036 0.000 0.851 160 R CB 0.879 31.178 30.300 -0.002 0.000 1.168 160 R HN -0.070 nan 8.270 nan 0.000 0.472 161 S N 2.427 118.120 115.700 -0.012 0.000 2.647 161 S HA 0.075 4.545 4.470 -0.000 0.000 0.251 161 S C 0.291 174.881 174.600 -0.017 0.000 1.320 161 S CA -0.364 57.819 58.200 -0.029 0.000 0.968 161 S CB 0.669 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 -0.370 56.023 56.400 -0.012 0.000 0.802 162 E CB 1.219 30.909 29.700 -0.017 0.000 1.275 162 E HN 1.241 nan 8.360 nan 0.000 0.427 163 G N 2.209 111.006 108.800 -0.005 0.000 2.359 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.298 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.298 163 G C -0.194 174.710 174.900 0.006 0.000 1.030 163 G CA 0.554 45.651 45.100 -0.004 0.000 1.149 163 G HN 0.352 nan 8.290 nan 0.000 0.512 164 I N -0.505 120.074 120.570 0.015 0.000 2.713 164 I HA 0.437 4.607 4.170 -0.000 0.000 0.300 164 I C 0.953 177.091 176.117 0.035 0.000 1.009 164 I CA -0.474 60.848 61.300 0.037 0.000 1.305 164 I CB 1.172 39.202 38.000 0.050 0.000 1.430 164 I HN 0.278 nan 8.210 nan 0.000 0.546 165 K N 2.754 123.191 120.400 0.062 0.000 2.270 165 K HA 0.583 4.903 4.320 -0.000 0.000 0.248 165 K C -1.558 175.103 176.600 0.102 0.000 1.076 165 K CA -0.879 55.430 56.287 0.037 0.000 0.957 165 K CB 0.778 33.292 32.500 0.023 0.000 1.400 165 K HN 0.357 nan 8.250 nan 0.000 0.573 166 Y N 1.023 121.331 120.300 0.013 0.000 2.813 166 Y HA -0.223 4.327 4.550 -0.000 0.000 0.028 166 Y C 1.140 177.038 175.900 -0.002 0.000 2.124 166 Y CA 0.184 58.286 58.100 0.003 0.000 1.204 166 Y CB -0.623 37.835 38.460 -0.004 0.000 1.889 166 Y HN 0.801 nan 8.280 nan 0.000 0.285 167 R N 1.957 122.045 120.500 -0.685 0.000 2.365 167 R HA -0.309 4.031 4.340 -0.000 0.000 0.230 167 R C 0.330 176.565 176.300 -0.109 0.000 1.047 167 R CA 2.694 58.574 56.100 -0.366 0.000 0.825 167 R CB -0.171 29.894 30.300 -0.392 0.000 0.972 167 R HN 0.536 nan 8.270 nan 0.000 0.396 168 K N 1.559 121.981 120.400 0.037 0.000 2.267 168 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 168 K C -0.869 175.828 176.600 0.162 0.000 1.078 168 K CA -0.388 55.974 56.287 0.125 0.000 0.903 168 K CB 1.039 33.631 32.500 0.154 0.000 1.111 168 K HN 0.080 nan 8.250 nan 0.000 0.475 169 N N 4.289 123.101 118.700 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 -1.485 175.351 176.600 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 0.351 0.000 1.311 170 E HN 0.042 nan 8.360 nan 0.000 0.460 171 V N 0.830 120.949 119.914 0.342 0.000 2.971 171 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 171 V C -1.566 174.685 176.094 0.261 0.000 1.130 171 V CA -0.806 61.671 62.300 0.295 0.000 0.964 171 V CB 1.780 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 3.645 123.562 119.950 -0.055 0.000 2.507 172 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 172 F C -0.367 175.392 175.800 -0.067 0.000 1.136 172 F CA -0.578 57.367 58.000 -0.091 0.000 0.930 172 F CB 1.885 40.787 39.000 -0.163 0.000 1.166 172 F HN 0.314 nan 8.300 nan 0.000 0.436 173 L N 5.167 126.436 121.223 0.077 0.000 2.372 173 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 173 L C -1.703 175.165 176.870 -0.003 0.000 0.989 173 L CA -0.455 54.401 54.840 0.025 0.000 0.841 173 L CB 0.808 42.885 42.059 0.029 0.000 1.225 173 L HN 0.443 nan 8.230 nan 0.000 0.414 174 D N 5.179 125.582 120.400 0.005 0.000 2.502 174 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 174 D C -0.423 175.895 176.300 0.031 0.000 1.092 174 D CA -0.124 53.886 54.000 0.018 0.000 0.839 174 D CB 2.356 43.190 40.800 0.056 0.000 1.264 174 D HN 0.263 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 1.343 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 2.829 123.468 120.570 0.115 0.000 2.647 176 I HA 0.644 4.814 4.170 -0.000 0.000 0.295 176 I C -0.616 175.536 176.117 0.058 0.000 1.078 176 I CA -0.528 60.828 61.300 0.095 0.000 1.048 176 I CB 2.644 40.686 38.000 0.069 0.000 1.239 176 I HN 0.697 nan 8.210 nan 0.000 0.421 177 E N 3.870 124.099 120.200 0.048 0.000 2.260 177 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 177 E C -1.202 175.420 176.600 0.036 0.000 0.887 177 E CA -0.742 55.660 56.400 0.004 0.000 0.777 177 E CB 2.619 32.316 29.700 -0.005 0.000 1.205 177 E HN 0.685 nan 8.360 nan 0.000 0.414 178 A N 2.193 125.031 122.820 0.030 0.000 2.306 178 A HA 0.648 4.968 4.320 -0.000 0.000 0.330 178 A C -0.417 177.227 177.584 0.100 0.000 1.146 178 A CA -0.627 51.466 52.037 0.094 0.000 0.827 178 A CB 1.050 20.090 19.000 0.067 0.000 1.178 178 A HN 0.353 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 0.203 0.000 0.806 179 V CB 0.454 32.471 31.823 0.323 0.000 1.052 179 V HN 0.787 nan 8.190 nan 0.000 0.449 180 N N 5.718 124.471 118.700 0.088 0.000 2.470 180 N HA 0.639 5.379 4.740 -0.000 0.000 0.268 180 N C -0.661 174.853 175.510 0.007 0.000 1.136 180 N CA 0.017 53.095 53.050 0.047 0.000 0.961 180 N CB 1.772 40.263 38.487 0.006 0.000 1.067 180 N HN 0.549 nan 8.380 nan 0.000 0.468 181 L N 1.528 122.721 121.223 -0.051 0.000 2.415 181 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 181 L C -0.849 175.892 176.870 -0.214 0.000 1.010 181 L CA -0.822 53.920 54.840 -0.164 0.000 0.826 181 L CB 2.173 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 2.323 123.421 121.223 -0.210 0.000 2.505 182 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 182 L C -1.387 175.366 176.870 -0.196 0.000 0.954 182 L CA -0.667 54.063 54.840 -0.183 0.000 0.852 182 L CB 2.417 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 1.052 120.852 119.914 -0.191 0.000 2.733 183 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 183 V C -0.053 175.991 176.094 -0.083 0.000 1.084 183 V CA -0.578 61.620 62.300 -0.171 0.000 0.905 183 V CB 2.294 33.957 31.823 -0.266 0.000 1.010 183 V HN 0.892 nan 8.190 nan 0.000 0.424 184 S N 3.140 118.811 115.700 -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 0.049 58.246 58.200 -0.005 0.000 1.008 184 S CB 1.806 65.000 63.200 -0.010 0.000 1.026 184 S HN 1.461 nan 8.310 nan 0.000 0.541 185 A N 1.863 124.714 122.820 0.053 0.000 1.969 185 A HA -0.253 4.067 4.320 -0.000 0.000 0.223 185 A C 1.675 179.310 177.584 0.084 0.000 1.218 185 A CA 2.087 54.169 52.037 0.075 0.000 0.667 185 A CB -1.473 17.553 19.000 0.043 0.000 0.826 185 A HN 0.888 nan 8.150 nan 0.000 0.472 186 N N 0.530 119.259 118.700 0.049 0.000 2.734 186 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 186 N C 1.093 176.640 175.510 0.061 0.000 1.458 186 N CA 0.998 54.074 53.050 0.042 0.000 0.931 186 N CB -0.830 37.665 38.487 0.013 0.000 1.119 186 N HN 0.698 nan 8.380 nan 0.000 0.454 187 G N 1.040 109.920 108.800 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 0.045 174.938 174.900 -0.011 0.000 0.902 187 G CA 0.412 45.633 45.100 0.201 0.000 1.002 187 G HN 0.359 nan 8.290 nan 0.000 0.509 188 N N -1.251 117.402 118.700 -0.078 0.000 2.335 188 N HA 0.468 5.208 4.740 -0.000 0.000 0.304 188 N C 0.138 175.514 175.510 -0.225 0.000 1.135 188 N CA -0.592 52.369 53.050 -0.148 0.000 0.817 188 N CB 2.083 40.509 38.487 -0.102 0.000 1.294 188 N HN -0.046 nan 8.380 nan 0.000 0.497 189 V N 2.735 122.470 119.914 -0.298 0.000 2.555 189 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 189 V C 1.470 177.416 176.094 -0.247 0.000 1.044 189 V CA 0.070 62.175 62.300 -0.326 0.000 1.026 189 V CB 0.597 32.149 31.823 -0.451 0.000 0.981 189 V HN 0.562 nan 8.190 nan 0.000 0.480 190 L N 3.624 124.736 121.223 -0.185 0.000 2.433 190 L HA 0.364 4.704 4.340 -0.000 0.000 0.200 190 L C 0.961 177.776 176.870 -0.091 0.000 1.059 190 L CA 0.382 55.150 54.840 -0.121 0.000 0.835 190 L CB 0.133 42.133 42.059 -0.100 0.000 1.076 190 L HN 0.471 nan 8.230 nan 0.000 0.481 191 R N 0.059 120.500 120.500 -0.099 0.000 2.513 191 R HA 0.414 4.754 4.340 -0.000 0.000 0.301 191 R C -1.098 175.165 176.300 -0.063 0.000 0.968 191 R CA -0.105 55.957 56.100 -0.064 0.000 0.872 191 R CB 2.382 32.647 30.300 -0.058 0.000 1.177 191 R HN -0.142 nan 8.270 nan 0.000 0.444 192 S N 2.478 118.164 115.700 -0.023 0.000 2.667 192 S HA 0.286 4.756 4.470 -0.000 0.000 0.304 192 S C -0.992 173.609 174.600 0.000 0.000 1.135 192 S CA -0.464 57.732 58.200 -0.006 0.000 1.125 192 S CB 0.536 63.761 63.200 0.042 0.000 0.996 192 S HN 0.462 nan 8.310 nan 0.000 0.474 193 E N 3.407 123.604 120.200 -0.005 0.000 2.292 193 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 193 E C -0.943 175.652 176.600 -0.009 0.000 0.881 193 E CA -0.700 55.692 56.400 -0.014 0.000 0.754 193 E CB 2.075 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 0.460 4.630 4.170 -0.000 0.000 0.284 194 I C -0.804 175.215 176.117 -0.163 0.000 1.060 194 I CA -1.080 60.184 61.300 -0.060 0.000 1.071 194 I CB 1.536 39.510 38.000 -0.044 0.000 1.216 194 I HN 0.195 nan 8.210 nan 0.000 0.442 195 V N 5.798 125.613 119.914 -0.165 0.000 2.465 195 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 195 V C 0.571 176.444 176.094 -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 -0.956 173.830 174.900 -0.191 0.000 1.189 196 G CA -0.392 44.280 45.100 -0.713 0.000 0.962 196 G HN 1.049 nan 8.290 nan 0.000 0.486 197 S N -0.287 115.482 115.700 0.116 0.000 2.592 197 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 197 S C -0.885 173.785 174.600 0.117 0.000 1.169 197 S CA -0.662 57.614 58.200 0.125 0.000 0.958 197 S CB 0.837 64.056 63.200 0.032 0.000 1.095 197 S HN 0.485 nan 8.310 nan 0.000 0.471 198 I N 4.853 125.468 120.570 0.076 0.000 2.417 198 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 198 I C 0.286 176.372 176.117 -0.050 0.000 1.121 198 I CA -0.455 60.855 61.300 0.015 0.000 1.211 198 I CB 0.397 38.385 38.000 -0.019 0.000 1.492 198 I HN 0.394 nan 8.210 nan 0.000 0.522 199 K N 4.944 125.307 120.400 -0.061 0.000 2.202 199 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 199 K C -0.477 175.990 176.600 -0.221 0.000 1.010 199 K CA -0.158 56.038 56.287 -0.151 0.000 0.940 199 K CB 1.452 33.893 32.500 -0.098 0.000 0.983 199 K HN 0.373 nan 8.250 nan 0.000 0.475 200 M N 1.153 120.478 119.600 -0.457 0.000 2.550 200 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 200 M C -1.458 174.557 176.300 -0.473 0.000 1.221 200 M CA -0.636 54.402 55.300 -0.436 0.000 0.873 200 M CB 2.468 34.745 32.600 -0.538 0.000 1.727 200 M HN 0.479 nan 8.290 nan 0.000 0.459 201 R N 2.446 122.807 120.500 -0.232 0.000 2.538 201 R HA 0.830 5.170 4.340 -0.000 0.000 0.292 201 R C -2.242 173.883 176.300 -0.292 0.000 1.008 201 R CA -0.538 55.392 56.100 -0.284 0.000 0.896 201 R CB 1.907 32.055 30.300 -0.253 0.000 1.187 201 R HN 0.590 nan 8.270 nan 0.000 0.440 202 V N 4.438 124.036 119.914 -0.527 0.000 3.049 202 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 202 V C -1.402 174.225 176.094 -0.779 0.000 1.148 202 V CA -0.755 61.277 62.300 -0.446 0.000 0.990 202 V CB 2.348 34.140 31.823 -0.051 0.000 1.039 202 V HN 0.686 nan 8.190 nan 0.000 0.430 203 F N 2.618 122.616 119.950 0.079 0.000 2.766 203 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 203 F C -0.411 175.444 175.800 0.091 0.000 1.434 203 F CA -0.432 57.613 58.000 0.076 0.000 1.139 203 F CB 0.083 39.122 39.000 0.065 0.000 1.816 203 F HN 0.116 nan 8.300 nan 0.000 0.600 204 L N 0.481 121.827 121.223 0.205 0.000 2.448 204 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 204 L C 0.398 177.335 176.870 0.111 0.000 1.104 204 L CA -0.729 54.200 54.840 0.150 0.000 0.800 204 L CB 1.518 43.632 42.059 0.092 0.000 1.241 204 L HN 0.243 nan 8.230 nan 0.000 0.472 205 S N -0.207 115.537 115.700 0.073 0.000 2.449 205 S HA 0.692 5.162 4.470 -0.000 0.000 0.310 205 S C 0.430 175.039 174.600 0.016 0.000 1.096 205 S CA 0.122 58.343 58.200 0.035 0.000 1.095 205 S CB 1.541 64.738 63.200 -0.005 0.000 1.007 205 S HN 1.043 nan 8.310 nan 0.000 0.474 206 G N 2.646 111.451 108.800 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 2.283 121.875 119.600 -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 -0.906 54.379 55.300 -0.025 0.000 0.933 207 M CB 1.997 34.583 32.600 -0.023 0.000 2.430 207 M HN 0.279 nan 8.290 nan 0.000 0.373 208 P HA 0.440 nan 4.420 nan 0.000 0.301 208 P C -1.125 176.124 177.300 -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 2.975 123.136 120.200 -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 0.232 29.910 29.700 -0.037 0.000 1.055 209 E HN 0.226 nan 8.360 nan 0.000 0.409 210 L N 5.470 126.583 121.223 -0.183 0.000 2.282 210 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 210 L C -0.631 176.303 176.870 0.107 0.000 1.033 210 L CA -0.384 54.379 54.840 -0.127 0.000 0.807 210 L CB 1.257 43.056 42.059 -0.433 0.000 1.209 210 L HN 0.683 nan 8.230 nan 0.000 0.423 211 R N 4.637 125.252 120.500 0.190 0.000 2.360 211 R HA 0.500 4.840 4.340 -0.000 0.000 0.318 211 R C -1.446 175.059 176.300 0.341 0.000 0.950 211 R CA -0.713 55.547 56.100 0.267 0.000 0.837 211 R CB 1.299 31.713 30.300 0.190 0.000 1.165 211 R HN 0.440 nan 8.270 nan 0.000 0.458 212 L N 4.301 125.716 121.223 0.321 0.000 2.298 212 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 212 L C -0.450 176.416 176.870 -0.006 0.000 1.013 212 L CA -0.155 54.799 54.840 0.190 0.000 0.824 212 L CB 1.605 43.743 42.059 0.132 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 -1.019 173.545 174.900 -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 0.547 121.566 121.223 -0.340 0.000 2.283 214 L HA 0.404 4.744 4.340 -0.000 0.000 0.259 214 L C 0.266 177.052 176.870 -0.141 0.000 1.027 214 L CA -1.225 53.494 54.840 -0.202 0.000 0.828 214 L CB 2.202 44.185 42.059 -0.128 0.000 1.380 214 L HN 0.484 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 -0.149 175.330 175.510 -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 0.538 nan 8.380 nan 0.000 0.476 216 D N 0.662 121.045 120.400 -0.028 0.000 2.435 216 D HA 0.008 4.648 4.640 -0.000 0.000 0.257 216 D C 1.219 177.500 176.300 -0.033 0.000 1.290 216 D CA 0.446 54.434 54.000 -0.021 0.000 0.994 216 D CB -0.124 40.679 40.800 0.005 0.000 1.014 216 D HN 0.494 nan 8.370 nan 0.000 0.378 217 K N 0.001 120.384 120.400 -0.028 0.000 2.859 217 K HA -0.224 4.096 4.320 -0.000 0.000 0.200 217 K C 0.964 177.542 176.600 -0.036 0.000 0.923 217 K CA 1.269 57.535 56.287 -0.033 0.000 0.831 217 K CB -0.609 31.869 32.500 -0.037 0.000 1.414 217 K HN 0.117 nan 8.250 nan 0.000 0.535 233 L N 2.946 124.170 121.223 0.002 0.000 2.265 233 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 233 L C 1.091 177.969 176.870 0.013 0.000 1.058 233 L CA 0.184 55.033 54.840 0.016 0.000 0.809 233 L CB 0.723 42.800 42.059 0.029 0.000 1.179 233 L HN -0.020 nan 8.230 nan 0.000 0.429 234 E N 2.351 122.556 120.200 0.009 0.000 1.997 234 E HA -0.082 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 29.749 29.700 -0.006 0.000 0.795 234 E HN 0.730 nan 8.360 nan 0.000 0.479 235 D N -0.930 119.476 120.400 0.011 0.000 2.527 235 D HA 0.396 5.036 4.640 -0.000 0.000 0.233 235 D C -1.548 174.765 176.300 0.021 0.000 1.063 235 D CA -0.749 53.258 54.000 0.011 0.000 0.880 235 D CB 2.035 42.834 40.800 -0.000 0.000 1.457 235 D HN -0.198 nan 8.370 nan 0.000 0.475 236 V N 2.929 122.838 119.914 -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 -0.757 61.490 62.300 -0.089 0.000 0.886 236 V CB 1.868 33.626 31.823 -0.109 0.000 1.007 236 V HN 0.464 nan 8.190 nan 0.000 0.426 237 K N 4.477 124.744 120.400 -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 2.502 34.972 32.500 -0.050 0.000 1.185 237 K HN 0.393 nan 8.250 nan 0.000 0.425 238 F N 0.424 120.371 119.950 -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 1.593 120.803 119.070 0.233 0.000 2.511 239 H HA 0.153 4.709 4.556 -0.000 0.000 0.328 239 H C 0.686 176.062 175.328 0.080 0.000 1.044 239 H CA -0.500 55.612 56.048 0.106 0.000 1.212 239 H CB 1.489 31.317 29.762 0.109 0.000 1.428 239 H HN 0.744 nan 8.280 nan 0.000 0.483 240 Q N 2.712 122.608 119.800 0.161 0.000 2.208 240 Q HA -0.308 4.032 4.340 -0.000 0.000 0.219 240 Q C 1.608 177.713 176.000 0.175 0.000 1.027 240 Q CA 2.604 58.494 55.803 0.144 0.000 0.925 240 Q CB -1.386 27.409 28.738 0.094 0.000 1.006 240 Q HN 0.690 nan 8.270 nan 0.000 0.415 241 C N 0.458 119.912 119.300 0.257 0.000 2.484 241 C HA 0.397 4.857 4.460 -0.000 0.000 0.305 241 C C 0.863 175.969 174.990 0.193 0.000 1.506 241 C CA -0.932 58.178 59.018 0.154 0.000 1.627 241 C CB -1.851 25.905 27.740 0.025 0.000 1.530 241 C HN 0.295 nan 8.230 nan 0.000 0.609 242 V N 0.589 120.578 119.914 0.124 0.000 2.769 242 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 242 V C -0.049 176.000 176.094 -0.075 0.000 1.058 242 V CA -0.589 61.728 62.300 0.028 0.000 0.952 242 V CB 1.639 33.383 31.823 -0.131 0.000 1.019 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 R N 2.395 122.837 120.500 -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 2.093 123.180 121.223 -0.226 0.000 2.342 244 L HA 0.142 4.482 4.340 -0.000 0.000 0.285 244 L C 0.944 177.731 176.870 -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 5.432 121.080 115.700 -0.086 0.000 2.887 245 S HA -0.029 4.441 4.470 -0.000 0.000 0.337 245 S C 0.481 175.057 174.600 -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 3.892 124.329 120.500 -0.105 0.000 2.291 246 R HA -0.251 4.089 4.340 -0.000 0.000 0.270 246 R C 0.741 177.105 176.300 0.106 0.000 1.002 246 R CA 1.113 57.128 56.100 -0.142 0.000 0.920 246 R CB -2.230 28.106 30.300 0.059 0.000 2.449 246 R HN 0.840 nan 8.270 nan 0.000 0.527 247 F N -1.502 118.445 119.950 -0.005 0.000 2.197 247 F HA -0.453 4.074 4.527 -0.000 0.000 0.251 247 F C 1.273 177.069 175.800 -0.006 0.000 1.401 247 F CA 2.191 60.188 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 1.767 122.133 120.200 0.277 0.000 2.319 248 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 248 E C 0.687 177.333 176.600 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 30.173 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 1.612 54.670 53.050 0.014 0.000 1.049 249 N CB -0.637 37.844 38.487 -0.010 0.000 1.259 249 N HN 0.487 nan 8.380 nan 0.000 0.738 250 D N 1.695 122.111 120.400 0.026 0.000 2.365 250 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 250 D C 0.337 176.655 176.300 0.029 0.000 1.190 250 D CA -0.075 53.943 54.000 0.031 0.000 0.867 250 D CB 0.456 41.285 40.800 0.049 0.000 1.050 250 D HN -0.011 nan 8.370 nan 0.000 0.491 251 R N 2.192 122.700 120.500 0.013 0.000 2.402 251 R HA 0.165 4.505 4.340 -0.000 0.000 0.331 251 R C -0.109 176.188 176.300 -0.006 0.000 1.040 251 R CA 0.250 56.346 56.100 -0.007 0.000 0.980 251 R CB -0.304 29.980 30.300 -0.028 0.000 0.967 251 R HN 0.252 nan 8.270 nan 0.000 0.440 252 T N 3.096 117.651 114.554 0.001 0.000 3.032 252 T HA 0.413 4.763 4.350 -0.000 0.000 0.312 252 T C -0.339 174.358 174.700 -0.004 0.000 1.078 252 T CA -0.584 61.535 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 3.393 123.963 120.570 -0.001 0.000 2.555 253 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 253 I C 0.657 176.816 176.117 0.070 0.000 1.082 253 I CA -0.467 60.798 61.300 -0.058 0.000 1.167 253 I CB 0.737 38.644 38.000 -0.155 0.000 1.312 253 I HN 0.706 nan 8.210 nan 0.000 0.493 254 S N 5.776 121.558 115.700 0.138 0.000 2.610 254 S HA 0.937 5.407 4.470 -0.000 0.000 0.273 254 S C -0.342 174.545 174.600 0.479 0.000 1.274 254 S CA -0.409 57.974 58.200 0.305 0.000 1.023 254 S CB 1.237 64.526 63.200 0.148 0.000 0.962 254 S HN 0.493 nan 8.310 nan 0.000 0.523 255 F N -2.144 117.808 119.950 0.004 0.000 2.985 255 F HA 0.500 5.027 4.527 -0.000 0.000 0.332 255 F C -2.340 173.453 175.800 -0.011 0.000 1.126 255 F CA -1.622 56.371 58.000 -0.011 0.000 0.884 255 F CB 0.511 39.508 39.000 -0.004 0.000 1.361 255 F HN 0.477 nan 8.300 nan 0.000 0.450 256 I N 2.255 122.676 120.570 -0.249 0.000 2.411 256 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 256 I C -2.639 173.270 176.117 -0.346 0.000 1.012 256 I CA -1.989 59.099 61.300 -0.353 0.000 1.119 256 I CB 1.784 39.683 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 61.986 63.100 -0.472 0.000 0.780 257 P CB 0.161 31.742 31.700 -0.198 0.000 0.901 258 P HA 0.135 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 0.271 31.832 31.700 -0.232 0.000 1.422 259 D N -1.903 118.496 120.400 -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 0.815 41.637 40.800 0.038 0.000 1.186 259 D HN 0.577 nan 8.370 nan 0.000 0.461 260 G N 2.952 111.669 108.800 -0.138 0.000 2.481 260 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.230 260 G C -0.301 174.499 174.900 -0.167 0.000 1.210 260 G CA -0.213 44.748 45.100 -0.233 0.000 0.936 260 G HN 0.619 nan 8.290 nan 0.000 0.583 261 E N 0.012 120.160 120.200 -0.086 0.000 2.248 261 E HA 0.695 5.045 4.350 -0.000 0.000 0.272 261 E C -0.416 176.231 176.600 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 30.678 29.700 -0.120 0.000 1.120 261 E HN 1.190 nan 8.360 nan 0.000 0.397 262 F N -0.333 119.579 119.950 -0.063 0.000 2.829 262 F HA 0.246 4.773 4.527 -0.000 0.000 0.319 262 F C -1.656 174.145 175.800 0.001 0.000 1.153 262 F CA -1.110 56.869 58.000 -0.034 0.000 0.912 262 F CB 0.822 39.776 39.000 -0.077 0.000 1.292 262 F HN 0.332 nan 8.300 nan 0.000 0.447 263 E N 2.469 122.745 120.200 0.128 0.000 2.014 263 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 263 E C 0.295 177.069 176.600 0.290 0.000 0.997 263 E CA -0.686 55.748 56.400 0.057 0.000 0.804 263 E CB 1.266 31.015 29.700 0.082 0.000 1.090 263 E HN 0.822 nan 8.360 nan 0.000 0.401 264 L N 5.475 126.766 121.223 0.113 0.000 2.083 264 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 264 L C 0.333 177.311 176.870 0.179 0.000 1.083 264 L CA 1.665 56.694 54.840 0.316 0.000 0.752 264 L CB -0.172 41.970 42.059 0.138 0.000 0.899 264 L HN 0.791 nan 8.230 nan 0.000 0.433 265 M N -1.360 118.273 119.600 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 33.999 32.600 -0.222 0.000 1.732 265 M HN 0.111 nan 8.290 nan 0.000 0.516 266 S N 1.855 117.527 115.700 -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 1.454 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 0.635 5.185 4.550 -0.000 0.000 0.368 267 Y C -1.877 173.980 175.900 -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 2.552 122.996 120.500 -0.094 0.000 2.561 268 R HA 0.871 5.211 4.340 -0.000 0.000 0.297 268 R C -1.295 174.969 176.300 -0.059 0.000 0.969 268 R CA -0.909 55.108 56.100 -0.138 0.000 0.879 268 R CB 2.252 32.505 30.300 -0.079 0.000 1.178 268 R HN 0.709 nan 8.270 nan 0.000 0.445 269 L N 0.810 121.988 121.223 -0.075 0.000 2.341 269 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 269 L C -0.381 176.476 176.870 -0.022 0.000 1.009 269 L CA -0.909 53.918 54.840 -0.021 0.000 0.819 269 L CB 2.026 44.084 42.059 -0.002 0.000 1.323 269 L HN 0.622 nan 8.230 nan 0.000 0.425 270 N N 0.407 119.101 118.700 -0.010 0.000 2.626 270 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 270 N C -1.527 173.981 175.510 -0.003 0.000 1.005 270 N CA -0.012 53.035 53.050 -0.005 0.000 0.905 270 N CB 1.028 39.510 38.487 -0.008 0.000 1.128 270 N HN 0.647 nan 8.380 nan 0.000 0.512 271 T N 1.267 115.830 114.554 0.014 0.000 3.172 271 T HA 0.127 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 69.682 68.868 -0.006 0.000 1.107 271 T HN 0.410 nan 8.240 nan 0.000 0.458 272 H N 1.864 120.908 119.070 -0.044 0.000 3.299 272 H HA 0.097 4.653 4.556 -0.000 0.000 0.225 272 H C -0.003 175.288 175.328 -0.061 0.000 0.834 272 H CA -0.208 55.804 56.048 -0.059 0.000 1.370 272 H CB 0.047 29.774 29.762 -0.058 0.000 1.526 272 H HN 0.127 nan 8.280 nan 0.000 0.504 273 V N 6.092 126.028 119.914 0.037 0.000 2.318 273 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 273 V C 0.346 176.400 176.094 -0.068 0.000 1.030 273 V CA -0.798 61.501 62.300 -0.001 0.000 0.844 273 V CB 0.804 32.641 31.823 0.023 0.000 1.015 273 V HN 0.682 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 -0.010 4.310 4.320 -0.000 0.000 0.273 274 K C -2.297 174.196 176.600 -0.178 0.000 1.090 274 K CA -0.862 55.328 56.287 -0.161 0.000 1.158 274 K CB -0.084 32.339 32.500 -0.128 0.000 0.847 274 K HN 0.405 nan 8.250 nan 0.000 0.483 275 P HA -0.170 nan 4.420 nan 0.000 0.248 275 P C 0.716 178.014 177.300 -0.004 0.000 1.127 275 P CA 0.452 63.449 63.100 -0.171 0.000 0.801 275 P CB 0.191 31.589 31.700 -0.503 0.000 0.732 276 L N 3.510 124.815 121.223 0.137 0.000 1.991 276 L HA -0.182 4.158 4.340 -0.000 0.000 0.221 276 L C 1.263 178.188 176.870 0.092 0.000 1.079 276 L CA 1.712 56.484 54.840 -0.113 0.000 0.778 276 L CB -0.480 41.684 42.059 0.175 0.000 0.893 276 L HN 0.379 nan 8.230 nan 0.000 0.437 277 I N -0.865 119.928 120.570 0.372 0.000 2.555 277 I HA 0.122 4.292 4.170 -0.000 0.000 0.275 277 I C -0.253 176.121 176.117 0.428 0.000 1.082 277 I CA -0.548 60.941 61.300 0.315 0.000 1.167 277 I CB 0.847 38.913 38.000 0.110 0.000 1.312 277 I HN 0.193 nan 8.210 nan 0.000 0.493 278 W N 7.316 128.705 121.300 0.150 0.000 1.992 278 W HA 0.572 5.232 4.660 -0.000 0.000 0.360 278 W C -0.225 176.346 176.519 0.087 0.000 1.369 278 W CA -0.248 57.154 57.345 0.094 0.000 1.403 278 W CB 0.594 30.083 29.460 0.048 0.000 1.215 278 W HN 0.209 nan 8.180 nan 0.000 0.643 279 I N 0.975 121.913 120.570 0.614 0.000 2.961 279 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 279 I C -1.126 175.048 176.117 0.094 0.000 1.505 279 I CA -0.990 60.450 61.300 0.234 0.000 0.964 279 I CB 2.539 40.686 38.000 0.245 0.000 1.348 279 I HN 0.434 nan 8.210 nan 0.000 0.508 280 E N 1.387 121.599 120.200 0.020 0.000 2.537 280 E HA 0.443 4.793 4.350 -0.000 0.000 0.301 280 E C -1.716 174.885 176.600 0.002 0.000 0.990 280 E CA -0.876 55.512 56.400 -0.020 0.000 0.828 280 E CB 1.835 31.427 29.700 -0.180 0.000 1.243 280 E HN 0.497 nan 8.360 nan 0.000 0.414 281 S N 1.337 117.044 115.700 0.012 0.000 2.454 281 S HA 0.694 5.164 4.470 -0.000 0.000 0.306 281 S C -0.103 174.434 174.600 -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 0.048 175.971 176.094 -0.286 0.000 1.046 282 V CA -0.884 61.316 62.300 -0.166 0.000 0.934 282 V CB 1.242 32.999 31.823 -0.110 0.000 1.003 282 V HN 0.923 nan 8.190 nan 0.000 0.451 283 I N 2.200 122.607 120.570 -0.272 0.000 2.797 283 I HA 0.606 4.776 4.170 -0.000 0.000 0.307 283 I C -0.411 175.599 176.117 -0.179 0.000 1.033 283 I CA -0.532 60.567 61.300 -0.334 0.000 1.071 283 I CB 2.153 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 4.665 124.779 120.200 -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 55.734 56.400 -0.075 0.000 0.757 284 E CB 1.495 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 2.110 122.499 120.400 -0.018 0.000 2.340 285 K HA 0.723 5.043 4.320 -0.000 0.000 0.244 285 K C -0.169 176.495 176.600 0.107 0.000 0.973 285 K CA -0.727 55.570 56.287 0.017 0.000 0.828 285 K CB 2.731 35.241 32.500 0.016 0.000 1.226 285 K HN 0.427 nan 8.250 nan 0.000 0.437 286 H N -0.433 118.613 119.070 -0.040 0.000 2.825 286 H HA -0.221 4.335 4.556 -0.000 0.000 0.230 286 H C 0.187 175.479 175.328 -0.060 0.000 1.375 286 H CA 1.141 57.162 56.048 -0.045 0.000 1.019 286 H CB -0.622 29.109 29.762 -0.050 0.000 1.597 286 H HN 1.059 nan 8.280 nan 0.000 0.424 287 S N 0.374 116.169 115.700 0.159 0.000 4.158 287 S HA -0.332 4.138 4.470 -0.000 0.000 0.538 287 S C 0.382 174.824 174.600 -0.263 0.000 1.845 287 S CA 1.815 59.998 58.200 -0.029 0.000 4.227 287 S CB -1.648 61.523 63.200 -0.048 0.000 0.452 287 S HN 0.837 nan 8.310 nan 0.000 0.455 288 H N 2.317 121.367 119.070 -0.034 0.000 2.638 288 H HA 0.586 5.142 4.556 -0.000 0.000 0.242 288 H C 0.862 176.155 175.328 -0.059 0.000 1.610 288 H CA 0.280 56.299 56.048 -0.048 0.000 1.275 288 H CB 0.296 30.039 29.762 -0.031 0.000 1.583 288 H HN 0.751 nan 8.280 nan 0.000 0.556 289 S N 2.383 118.075 115.700 -0.013 0.000 3.217 289 S HA -0.244 4.226 4.470 -0.000 0.000 0.324 289 S C 0.659 175.257 174.600 -0.002 0.000 0.758 289 S CA 0.640 58.822 58.200 -0.030 0.000 1.284 289 S CB -0.743 62.448 63.200 -0.014 0.000 0.799 289 S HN 0.519 nan 8.310 nan 0.000 0.409 290 R N 0.241 120.734 120.500 -0.012 0.000 2.787 290 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 290 R C -0.171 176.086 176.300 -0.072 0.000 0.993 290 R CA -0.701 55.376 56.100 -0.039 0.000 0.993 290 R CB 1.518 31.795 30.300 -0.039 0.000 1.155 290 R HN 0.472 nan 8.270 nan 0.000 0.486 291 I N 0.151 120.625 120.570 -0.159 0.000 2.656 291 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 291 I C -1.380 174.610 176.117 -0.211 0.000 1.144 291 I CA -0.471 60.728 61.300 -0.168 0.000 1.038 291 I CB 2.092 40.004 38.000 -0.147 0.000 1.244 291 I HN 0.664 nan 8.210 nan 0.000 0.420 292 E N 6.122 126.292 120.200 -0.051 0.000 2.171 292 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 292 E C -2.101 174.552 176.600 0.089 0.000 0.916 292 E CA -0.498 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 2.842 123.068 120.300 -0.123 0.000 2.446 293 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 293 Y C 0.035 175.867 175.900 -0.112 0.000 1.055 293 Y CA -0.823 57.214 58.100 -0.105 0.000 1.101 293 Y CB 2.027 40.431 38.460 -0.094 0.000 1.221 293 Y HN 0.498 nan 8.280 nan 0.000 0.460 294 M N 4.801 124.407 119.600 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 0.926 33.508 32.600 -0.030 0.000 1.599 294 M HN 0.430 nan 8.290 nan 0.000 0.450 295 V N 2.225 122.145 119.914 0.010 0.000 2.407 295 V HA 0.610 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 1.298 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 56.131 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 0.970 121.493 120.400 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 -0.214 56.199 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 1.736 117.621 115.700 0.308 0.000 2.505 299 S HA 0.150 4.620 4.470 -0.000 0.000 0.280 299 S C -0.392 174.405 174.600 0.329 0.000 1.197 299 S CA -0.968 57.508 58.200 0.460 0.000 1.138 299 S CB 0.525 64.065 63.200 0.566 0.000 1.010 299 S HN 0.482 nan 8.310 nan 0.000 0.480 300 Q N 2.963 122.781 119.800 0.030 0.000 2.452 300 Q HA 0.437 4.777 4.340 -0.000 0.000 0.230 300 Q C -1.303 174.191 176.000 -0.843 0.000 1.180 300 Q CA 0.181 55.836 55.803 -0.246 0.000 0.914 300 Q CB -0.056 28.567 28.738 -0.191 0.000 1.408 300 Q HN 0.724 nan 8.270 nan 0.000 0.520 301 F N -0.041 119.897 119.950 -0.020 0.000 2.754 301 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 301 F C -0.448 175.339 175.800 -0.021 0.000 1.156 301 F CA -1.451 56.514 58.000 -0.058 0.000 0.950 301 F CB 0.982 39.872 39.000 -0.183 0.000 1.388 301 F HN 0.088 nan 8.300 nan 0.000 0.485 302 K N 1.063 121.613 120.400 0.251 0.000 2.339 302 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 302 K C 0.350 177.024 176.600 0.123 0.000 1.050 302 K CA -0.431 55.950 56.287 0.157 0.000 0.956 302 K CB 1.261 33.870 32.500 0.182 0.000 0.990 302 K HN 0.595 nan 8.250 nan 0.000 0.475 303 R N 1.765 122.310 120.500 0.074 0.000 2.112 303 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 303 R C 2.176 178.487 176.300 0.019 0.000 1.137 303 R CA 1.773 57.896 56.100 0.039 0.000 0.944 303 R CB -0.479 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 1.286 121.805 120.500 0.033 0.000 2.228 304 R HA -0.164 4.176 4.340 -0.000 0.000 0.264 304 R C 0.567 176.877 176.300 0.018 0.000 1.179 304 R CA 1.974 58.093 56.100 0.031 0.000 0.998 304 R CB -0.140 30.190 30.300 0.051 0.000 0.885 304 R HN 0.394 nan 8.270 nan 0.000 0.466 305 S N -1.727 113.973 115.700 -0.001 0.000 2.798 305 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 305 S C -0.304 174.196 174.600 -0.167 0.000 1.122 305 S CA -0.253 57.916 58.200 -0.053 0.000 0.949 305 S CB 2.274 65.469 63.200 -0.008 0.000 1.235 305 S HN 0.267 nan 8.310 nan 0.000 0.552 306 T N -2.768 111.646 114.554 -0.233 0.000 2.894 306 T HA 0.784 5.134 4.350 -0.000 0.000 0.309 306 T C -0.548 173.933 174.700 -0.365 0.000 1.208 306 T CA -0.669 61.253 62.100 -0.298 0.000 1.016 306 T CB 1.037 69.801 68.868 -0.174 0.000 1.192 306 T HN 1.264 nan 8.240 nan 0.000 0.491 307 A N 2.078 124.659 122.820 -0.397 0.000 2.293 307 A HA 0.748 5.068 4.320 -0.000 0.000 0.302 307 A C 0.054 177.530 177.584 -0.180 0.000 1.119 307 A CA -0.767 51.045 52.037 -0.375 0.000 0.823 307 A CB 0.285 19.002 19.000 -0.472 0.000 1.097 307 A HN 0.807 nan 8.150 nan 0.000 0.491 308 N N 0.073 118.681 118.700 -0.154 0.000 2.362 308 N HA 0.207 4.947 4.740 -0.000 0.000 0.299 308 N C -0.084 175.402 175.510 -0.041 0.000 1.170 308 N CA -0.287 52.715 53.050 -0.080 0.000 0.825 308 N CB 1.460 39.897 38.487 -0.083 0.000 1.299 308 N HN 0.798 nan 8.380 nan 0.000 0.502 309 N N -0.229 118.460 118.700 -0.019 0.000 2.693 309 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 309 N C -0.623 174.881 175.510 -0.011 0.000 1.033 309 N CA 0.347 53.395 53.050 -0.003 0.000 0.747 309 N CB -0.674 37.816 38.487 0.005 0.000 0.964 309 N HN 0.298 nan 8.380 nan 0.000 0.540 310 V N -0.001 119.888 119.914 -0.042 0.000 2.811 310 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 310 V C 0.400 176.433 176.094 -0.103 0.000 1.063 310 V CA 0.225 62.469 62.300 -0.093 0.000 1.088 310 V CB 1.145 32.838 31.823 -0.217 0.000 0.982 310 V HN 0.340 nan 8.190 nan 0.000 0.485 311 E N 5.253 125.393 120.200 -0.101 0.000 2.343 311 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 311 E C -1.452 175.154 176.600 0.009 0.000 0.910 311 E CA -0.607 55.783 56.400 -0.017 0.000 0.757 311 E CB 2.458 32.217 29.700 0.097 0.000 1.218 311 E HN 0.595 nan 8.360 nan 0.000 0.435 312 I N 2.297 122.931 120.570 0.106 0.000 2.378 312 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 312 I C -0.409 175.928 176.117 0.367 0.000 0.992 312 I CA -0.591 60.814 61.300 0.176 0.000 1.154 312 I CB 1.127 39.219 38.000 0.154 0.000 1.315 312 I HN 0.391 nan 8.210 nan 0.000 0.448 313 H N 7.136 126.242 119.070 0.060 0.000 2.685 313 H HA 0.468 5.024 4.556 -0.000 0.000 0.286 313 H C -0.544 174.829 175.328 0.075 0.000 1.102 313 H CA -0.652 55.435 56.048 0.065 0.000 1.254 313 H CB 1.230 31.014 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 -2.315 173.854 176.117 0.087 0.000 0.998 314 I CA -2.240 59.139 61.300 0.131 0.000 1.227 314 I CB 1.599 39.662 38.000 0.105 0.000 1.368 314 I HN 0.278 nan 8.210 nan 0.000 0.466 315 P HA 0.168 nan 4.420 nan 0.000 0.271 315 P C -0.957 176.377 177.300 0.056 0.000 1.216 315 P CA -0.076 63.072 63.100 0.081 0.000 0.776 315 P CB 0.902 32.660 31.700 0.097 0.000 0.881 316 V N 0.005 119.927 119.914 0.013 0.000 3.216 316 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 316 V C -2.876 173.211 176.094 -0.013 0.000 1.286 316 V CA -3.046 59.225 62.300 -0.048 0.000 1.048 316 V CB 1.060 32.715 31.823 -0.279 0.000 1.081 316 V HN 0.202 nan 8.190 nan 0.000 0.442 317 P HA 0.194 nan 4.420 nan 0.000 0.260 317 P C 0.408 177.712 177.300 0.007 0.000 1.185 317 P CA 0.528 63.653 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 1.521 120.244 118.700 0.038 0.000 2.187 318 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 318 N C -0.209 175.335 175.510 0.057 0.000 1.002 318 N CA 1.514 54.592 53.050 0.046 0.000 0.882 318 N CB -0.337 38.175 38.487 0.042 0.000 1.003 318 N HN 0.522 nan 8.380 nan 0.000 0.443 319 D N -0.653 119.776 120.400 0.047 0.000 2.551 319 D HA 0.413 5.053 4.640 -0.000 0.000 0.294 319 D C -0.769 175.554 176.300 0.038 0.000 1.201 319 D CA -0.187 53.848 54.000 0.059 0.000 0.941 319 D CB 0.714 41.549 40.800 0.058 0.000 0.995 319 D HN 0.217 nan 8.370 nan 0.000 0.502 320 A N 1.139 123.942 122.820 -0.029 0.000 2.287 320 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 320 A C 0.963 178.530 177.584 -0.028 0.000 1.091 320 A CA -0.435 51.477 52.037 -0.207 0.000 0.817 320 A CB 0.697 19.186 19.000 -0.851 0.000 1.069 320 A HN 0.399 nan 8.150 nan 0.000 0.492 321 D N -0.514 119.870 120.400 -0.027 0.000 2.845 321 D HA 0.100 4.740 4.640 -0.000 0.000 0.272 321 D C 0.344 176.673 176.300 0.047 0.000 1.275 321 D CA 1.145 55.180 54.000 0.058 0.000 1.029 321 D CB -0.359 40.481 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 -3.143 171.402 174.600 -0.092 0.000 1.150 322 S CA -1.135 57.042 58.200 -0.038 0.000 0.944 322 S CB 2.501 65.724 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 -1.127 176.094 177.300 -0.132 0.000 1.272 323 P CA -0.736 62.282 63.100 -0.136 0.000 0.819 323 P CB 0.540 32.028 31.700 -0.353 0.000 1.122 324 K N 0.951 121.341 120.400 -0.016 0.000 2.897 324 K HA 0.300 4.620 4.320 -0.000 0.000 0.243 324 K C -1.062 175.653 176.600 0.193 0.000 1.189 324 K CA -0.081 56.215 56.287 0.014 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 1.858 121.757 119.950 -0.085 0.000 2.384 325 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 325 F C 0.653 176.379 175.800 -0.124 0.000 1.103 325 F CA -0.791 57.121 58.000 -0.147 0.000 1.157 325 F CB 1.091 40.011 39.000 -0.134 0.000 1.167 325 F HN -0.068 nan 8.300 nan 0.000 0.529 326 K N 2.396 122.814 120.400 0.029 0.000 2.637 326 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 326 K C -1.328 175.227 176.600 -0.076 0.000 0.971 326 K CA -0.574 55.707 56.287 -0.010 0.000 0.858 326 K CB 2.404 34.900 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 70.688 68.868 -0.130 0.000 1.140 327 T HN 0.414 nan 8.240 nan 0.000 0.473 328 T N 1.122 115.685 114.554 0.015 0.000 2.746 328 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 328 T C 0.956 175.650 174.700 -0.010 0.000 1.039 328 T CA 1.043 63.129 62.100 -0.024 0.000 1.142 328 T CB 0.050 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 -0.093 119.880 119.914 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 0.874 32.770 31.823 0.122 0.000 1.039 329 V HN 0.628 nan 8.190 nan 0.000 0.441 330 G N 2.793 111.770 108.800 0.296 0.000 2.707 330 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.279 330 G C -0.052 175.061 174.900 0.356 0.000 1.345 330 G CA 0.068 45.368 45.100 0.334 0.000 0.912 330 G HN 1.897 nan 8.290 nan 0.000 0.563 331 S N -1.576 114.328 115.700 0.340 0.000 2.532 331 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 331 S C -0.408 174.399 174.600 0.345 0.000 1.105 331 S CA -0.180 58.185 58.200 0.274 0.000 1.018 331 S CB 2.216 65.529 63.200 0.188 0.000 1.021 331 S HN 1.458 nan 8.310 nan 0.000 0.483 332 V N 3.383 123.472 119.914 0.293 0.000 2.732 332 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 332 V C 0.030 176.435 176.094 0.518 0.000 1.053 332 V CA -0.790 61.684 62.300 0.289 0.000 0.957 332 V CB 1.441 33.177 31.823 -0.144 0.000 1.018 332 V HN 1.120 nan 8.190 nan 0.000 0.452 333 K N 1.195 121.907 120.400 0.521 0.000 2.466 333 K HA 0.657 4.977 4.320 -0.000 0.000 0.277 333 K C -1.832 175.146 176.600 0.630 0.000 1.039 333 K CA -0.914 55.690 56.287 0.529 0.000 0.904 333 K CB 2.255 34.899 32.500 0.240 0.000 1.506 333 K HN 0.543 nan 8.250 nan 0.000 0.441 334 W N 0.902 122.321 121.300 0.198 0.000 2.882 334 W HA 0.591 5.251 4.660 -0.000 0.000 0.345 334 W C -1.795 174.727 176.519 0.005 0.000 1.125 334 W CA -0.740 56.673 57.345 0.114 0.000 1.167 334 W CB 1.838 31.360 29.460 0.103 0.000 1.431 334 W HN 0.524 nan 8.180 nan 0.000 0.543 335 V N 2.765 122.500 119.914 -0.299 0.000 2.757 335 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 335 V C -2.358 173.428 176.094 -0.513 0.000 0.971 335 V CA -1.671 60.321 62.300 -0.514 0.000 0.906 335 V CB 1.356 33.058 31.823 -0.202 0.000 1.056 335 V HN 0.431 nan 8.190 nan 0.000 0.489 336 P HA -0.146 nan 4.420 nan 0.000 0.217 336 P C 0.549 177.763 177.300 -0.144 0.000 1.151 336 P CA 1.436 64.340 63.100 -0.328 0.000 0.849 336 P CB 0.194 31.619 31.700 -0.459 0.000 0.787 337 E N -0.185 119.899 120.200 -0.193 0.000 2.384 337 E HA -0.013 4.337 4.350 -0.000 0.000 0.266 337 E C 0.401 176.962 176.600 -0.066 0.000 1.012 337 E CA 0.026 56.362 56.400 -0.108 0.000 0.901 337 E CB -0.180 29.450 29.700 -0.116 0.000 0.967 337 E HN 0.035 nan 8.360 nan 0.000 0.435 338 N N 0.392 119.075 118.700 -0.028 0.000 2.961 338 N HA -0.219 4.521 4.740 -0.000 0.000 0.223 338 N C -0.788 174.735 175.510 0.021 0.000 0.866 338 N CA 1.387 54.435 53.050 -0.003 0.000 1.030 338 N CB -0.935 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 -0.177 115.542 115.700 0.031 0.000 3.667 339 S HA -0.218 4.252 4.470 -0.000 0.000 0.405 339 S C -0.425 174.226 174.600 0.085 0.000 0.913 339 S CA 1.413 59.661 58.200 0.080 0.000 1.288 339 S CB -1.326 61.907 63.200 0.056 0.000 0.905 339 S HN 0.745 nan 8.310 nan 0.000 0.550 340 E N 0.039 120.313 120.200 0.123 0.000 2.366 340 E HA 0.716 5.066 4.350 -0.000 0.000 0.278 340 E C -0.534 176.162 176.600 0.161 0.000 0.923 340 E CA -1.180 55.276 56.400 0.094 0.000 0.761 340 E CB 1.742 31.473 29.700 0.052 0.000 1.231 340 E HN 0.336 nan 8.360 nan 0.000 0.443 341 I N 2.352 122.960 120.570 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 0.050 0.000 1.268 341 I CB 1.162 39.056 38.000 -0.176 0.000 1.387 341 I HN 0.428 nan 8.210 nan 0.000 0.478 342 V N 8.331 128.297 119.914 0.087 0.000 2.378 342 V HA 0.241 4.361 4.120 -0.000 0.000 0.288 342 V C -0.837 175.381 176.094 0.205 0.000 1.016 342 V CA -0.426 61.931 62.300 0.094 0.000 0.840 342 V CB 1.401 33.222 31.823 -0.004 0.000 0.994 342 V HN 0.698 nan 8.190 nan 0.000 0.431 343 W N 5.049 126.354 121.300 0.009 0.000 2.338 343 W HA 0.620 5.280 4.660 -0.000 0.000 0.307 343 W C 0.106 176.664 176.519 0.064 0.000 1.167 343 W CA -0.638 56.720 57.345 0.021 0.000 1.208 343 W CB 1.518 30.986 29.460 0.013 0.000 1.228 343 W HN 0.486 nan 8.180 nan 0.000 0.499 344 S N 4.428 120.414 115.700 0.477 0.000 2.482 344 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 344 S C -1.511 173.155 174.600 0.110 0.000 1.091 344 S CA -0.516 57.794 58.200 0.183 0.000 1.057 344 S CB 1.115 64.419 63.200 0.175 0.000 1.031 344 S HN 0.205 nan 8.310 nan 0.000 0.485 345 V N 5.846 125.746 119.914 -0.023 0.000 2.686 345 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 345 V C 0.903 177.022 176.094 0.041 0.000 1.065 345 V CA -0.749 61.561 62.300 0.016 0.000 0.894 345 V CB 1.946 33.749 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 0.120 4.440 4.320 -0.000 0.000 0.207 346 K C 0.576 177.204 176.600 0.046 0.000 1.041 346 K CA 0.971 57.288 56.287 0.049 0.000 0.942 346 K CB 0.182 32.710 32.500 0.047 0.000 0.731 346 K HN 0.631 nan 8.250 nan 0.000 0.439 347 S N -0.363 115.376 115.700 0.066 0.000 2.503 347 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 347 S C -1.424 173.255 174.600 0.131 0.000 1.087 347 S CA -0.646 57.589 58.200 0.058 0.000 1.042 347 S CB 1.315 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 3.782 123.671 119.950 -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 1.761 40.647 39.000 -0.189 0.000 1.258 348 F HN 0.352 nan 8.300 nan 0.000 0.471 349 P HA 0.317 nan 4.420 nan 0.000 0.276 349 P C -0.467 176.714 177.300 -0.199 0.000 1.244 349 P CA -0.287 62.680 63.100 -0.222 0.000 0.801 349 P CB 1.019 32.599 31.700 -0.200 0.000 1.006 350 G N -0.160 108.558 108.800 -0.137 0.000 2.420 350 G HA2 0.445 4.405 3.960 -0.000 0.000 0.284 350 G HA3 0.445 4.405 3.960 -0.000 0.000 0.284 350 G C 0.704 175.632 174.900 0.048 0.000 1.177 350 G CA -0.147 44.970 45.100 0.029 0.000 0.841 350 G HN 0.806 nan 8.290 nan 0.000 0.527 351 G N 0.091 108.963 108.800 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 0.660 45.789 45.100 0.049 0.000 0.641 351 G HN 0.784 nan 8.290 nan 0.000 0.530 352 K N 0.635 120.966 120.400 -0.115 0.000 2.318 352 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 352 K C -0.320 176.106 176.600 -0.289 0.000 0.942 352 K CA -0.659 55.502 56.287 -0.210 0.000 0.808 352 K CB 1.681 33.983 32.500 -0.330 0.000 1.189 352 K HN 0.476 nan 8.250 nan 0.000 0.428 353 E N 2.576 122.712 120.200 -0.108 0.000 2.145 353 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 353 E C -1.133 175.631 176.600 0.274 0.000 0.906 353 E CA -0.717 55.697 56.400 0.023 0.000 0.761 353 E CB 1.011 30.762 29.700 0.086 0.000 1.116 353 E HN 0.463 nan 8.360 nan 0.000 0.408 354 Y N 2.019 122.411 120.300 0.154 0.000 2.457 354 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 354 Y C -0.413 175.683 175.900 0.327 0.000 1.119 354 Y CA -1.629 56.591 58.100 0.200 0.000 1.143 354 Y CB 1.860 40.439 38.460 0.200 0.000 1.230 354 Y HN 0.413 nan 8.280 nan 0.000 0.469 355 L N 4.094 125.578 121.223 0.435 0.000 2.346 355 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 355 L C -0.956 175.983 176.870 0.116 0.000 1.006 355 L CA -0.892 54.113 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 5.530 125.062 119.600 -0.114 0.000 2.327 356 M HA 0.517 4.997 4.480 -0.000 0.000 0.298 356 M C -1.644 174.442 176.300 -0.357 0.000 1.065 356 M CA -0.472 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 -2.031 174.033 176.300 -0.393 0.000 1.039 357 R CA -0.292 55.642 56.100 -0.277 0.000 0.909 357 R CB 1.919 32.120 30.300 -0.164 0.000 1.195 357 R HN 0.833 nan 8.270 nan 0.000 0.438 358 A N 3.947 126.510 122.820 -0.429 0.000 2.455 358 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 358 A C -1.530 175.812 177.584 -0.404 0.000 1.040 358 A CA -0.774 51.020 52.037 -0.404 0.000 0.697 358 A CB 1.166 19.897 19.000 -0.448 0.000 1.265 358 A HN 0.817 nan 8.150 nan 0.000 0.407 359 H N 0.911 120.006 119.070 0.042 0.000 2.731 359 H HA 0.844 5.400 4.556 -0.000 0.000 0.368 359 H C -0.829 174.473 175.328 -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 -0.376 175.404 175.800 -0.034 0.000 1.189 360 F CA -0.954 57.011 58.000 -0.059 0.000 0.905 360 F CB 0.908 39.770 39.000 -0.230 0.000 1.485 360 F HN 0.745 nan 8.300 nan 0.000 0.508 361 G N -0.151 108.830 108.800 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 0.164 0.000 0.902 361 G HN 0.732 nan 8.290 nan 0.000 0.538 374 P HA 0.264 nan 4.420 nan 0.000 0.276 374 P C -2.622 174.709 177.300 0.052 0.000 1.235 374 P CA -1.277 61.850 63.100 0.045 0.000 0.772 374 P CB 0.000 31.728 31.700 0.046 0.000 0.871 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.042 177.285 177.300 0.046 0.000 1.195 375 P CA -0.115 63.006 63.100 0.036 0.000 0.768 375 P CB 0.452 32.159 31.700 0.011 0.000 0.838 376 I N 2.101 122.705 120.570 0.057 0.000 2.441 376 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 376 I C 0.198 176.339 176.117 0.041 0.000 1.049 376 I CA 0.164 61.509 61.300 0.075 0.000 1.381 376 I CB 0.521 38.585 38.000 0.106 0.000 1.409 376 I HN 0.449 nan 8.210 nan 0.000 0.523 377 S N 7.124 122.838 115.700 0.023 0.000 2.715 377 S HA 0.899 5.369 4.470 -0.000 0.000 0.307 377 S C -0.629 173.891 174.600 -0.133 0.000 1.119 377 S CA -0.418 57.748 58.200 -0.057 0.000 0.937 377 S CB 2.007 65.134 63.200 -0.122 0.000 1.150 377 S HN 0.822 nan 8.310 nan 0.000 0.521 378 V N -2.100 117.691 119.914 -0.205 0.000 3.147 378 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 378 V C -1.633 174.163 176.094 -0.497 0.000 1.302 378 V CA -1.072 61.041 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 2.752 122.867 120.400 -0.475 0.000 2.371 379 K HA 0.855 5.175 4.320 -0.000 0.000 0.251 379 K C -1.318 175.072 176.600 -0.350 0.000 0.934 379 K CA -0.488 55.488 56.287 -0.519 0.000 0.798 379 K CB 2.475 34.805 32.500 -0.284 0.000 1.204 379 K HN 0.706 nan 8.250 nan 0.000 0.427 380 F N -0.588 119.242 119.950 -0.201 0.000 3.231 380 F HA 0.713 5.240 4.527 0.000 0.000 0.338 380 F C -0.909 174.800 175.800 -0.151 0.000 1.331 380 F CA -1.665 56.209 58.000 -0.210 0.000 1.035 380 F CB 0.624 39.444 39.000 -0.299 0.000 1.578 380 F HN 0.577 nan 8.300 nan 0.000 0.500 381 E N -0.351 119.908 120.200 0.099 0.000 2.745 381 E HA 0.518 4.868 4.350 -0.000 0.000 0.306 381 E C -2.270 174.190 176.600 -0.233 0.000 1.090 381 E CA -0.404 55.958 56.400 -0.062 0.000 0.893 381 E CB 1.991 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 4.947 125.370 120.570 -0.245 0.000 2.542 382 I HA 0.299 4.469 4.170 -0.000 0.000 0.278 382 I C -2.493 173.571 176.117 -0.089 0.000 1.069 382 I CA -1.998 59.138 61.300 -0.272 0.000 1.100 382 I CB 1.773 39.500 38.000 -0.456 0.000 1.204 382 I HN 0.236 nan 8.210 nan 0.000 0.470 383 P HA 0.023 nan 4.420 nan 0.000 0.269 383 P C -0.691 176.667 177.300 0.097 0.000 1.215 383 P CA 0.315 63.347 63.100 -0.113 0.000 0.780 383 P CB 0.140 31.562 31.700 -0.464 0.000 0.898 384 Y N -0.723 119.723 120.300 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 -1.736 36.875 38.460 0.252 0.000 1.331 384 Y HN 0.280 nan 8.280 nan 0.000 0.403 385 F N 0.216 120.233 119.950 0.113 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 2.026 40.998 39.000 -0.047 0.000 1.297 385 F HN -0.116 nan 8.300 nan 0.000 0.441 386 T N 2.862 116.694 114.554 -1.203 0.000 3.160 386 T HA 0.161 4.511 4.350 -0.000 0.000 0.346 386 T C 0.579 174.789 174.700 -0.816 0.000 1.027 386 T CA -0.269 61.387 62.100 -0.741 0.000 1.287 386 T CB 1.123 69.672 68.868 -0.532 0.000 0.997 386 T HN 0.709 nan 8.240 nan 0.000 0.518 387 T N 1.957 116.208 114.554 -0.505 0.000 2.680 387 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 387 T C 2.425 177.022 174.700 -0.172 0.000 1.033 387 T CA 2.380 64.375 62.100 -0.175 0.000 1.152 387 T CB -0.217 68.699 68.868 0.081 0.000 0.859 387 T HN 0.740 nan 8.240 nan 0.000 0.452 388 S N 0.377 115.992 115.700 -0.141 0.000 2.353 388 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 388 S C 2.030 176.559 174.600 -0.118 0.000 1.035 388 S CA 1.947 60.102 58.200 -0.075 0.000 1.025 388 S CB -0.613 62.592 63.200 0.007 0.000 0.902 388 S HN 0.917 nan 8.310 nan 0.000 0.440 389 G N 0.367 109.046 108.800 -0.201 0.000 2.296 389 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.188 389 G C 0.149 174.941 174.900 -0.179 0.000 1.000 389 G CA -0.121 44.858 45.100 -0.201 0.000 0.672 389 G HN 0.598 nan 8.290 nan 0.000 0.483 390 I N 0.641 121.122 120.570 -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 0.520 38.476 38.000 -0.073 0.000 1.383 390 I HN 0.148 nan 8.210 nan 0.000 0.617 391 Q N 1.439 121.175 119.800 -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 55.064 55.803 -0.074 0.000 0.848 391 Q CB 2.964 31.657 28.738 -0.075 0.000 1.390 391 Q HN 0.380 nan 8.270 nan 0.000 0.401 392 V N 2.805 122.835 119.914 0.194 0.000 2.583 392 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 392 V C 1.105 177.209 176.094 0.015 0.000 1.051 392 V CA 0.206 62.545 62.300 0.066 0.000 1.010 392 V CB 1.337 33.198 31.823 0.063 0.000 0.988 392 V HN 0.763 nan 8.190 nan 0.000 0.478 393 R N 2.634 123.069 120.500 -0.108 0.000 2.075 393 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 393 R C -0.372 175.926 176.300 -0.003 0.000 1.118 393 R CA 0.855 56.883 56.100 -0.121 0.000 0.986 393 R CB 0.402 30.518 30.300 -0.307 0.000 0.884 393 R HN 0.835 nan 8.270 nan 0.000 0.439 394 Y N -2.810 117.517 120.300 0.045 0.000 2.620 394 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 394 Y C -1.937 173.995 175.900 0.053 0.000 1.173 394 Y CA -2.019 56.106 58.100 0.040 0.000 1.076 394 Y CB 0.629 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 3.769 125.186 121.223 0.323 0.000 2.372 395 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 395 L C -1.074 175.915 176.870 0.198 0.000 0.989 395 L CA -0.802 54.191 54.840 0.255 0.000 0.841 395 L CB 1.198 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 4.875 125.396 120.400 0.201 0.000 2.095 396 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 396 K C -0.946 175.706 176.600 0.086 0.000 0.977 396 K CA -0.437 55.911 56.287 0.102 0.000 0.900 396 K CB 1.753 34.290 32.500 0.061 0.000 1.060 396 K HN 0.581 nan 8.250 nan 0.000 0.449 397 I N 2.625 123.226 120.570 0.052 0.000 2.534 397 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 397 I C -0.526 175.609 176.117 0.030 0.000 1.094 397 I CA -0.468 60.858 61.300 0.043 0.000 1.055 397 I CB 1.426 39.461 38.000 0.058 0.000 1.225 397 I HN 0.258 nan 8.210 nan 0.000 0.435 398 I N 4.958 125.540 120.570 0.020 0.000 2.439 398 I HA 0.487 4.657 4.170 -0.000 0.000 0.285 398 I C -0.529 175.597 176.117 0.015 0.000 1.021 398 I CA -0.347 60.963 61.300 0.017 0.000 1.091 398 I CB 2.100 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 5.283 125.499 120.200 0.027 0.000 2.369 399 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 399 E C 0.061 176.678 176.600 0.028 0.000 0.909 399 E CA -0.646 55.770 56.400 0.026 0.000 0.775 399 E CB 1.951 31.676 29.700 0.041 0.000 1.270 399 E HN 0.383 nan 8.360 nan 0.000 0.445 400 K N 0.335 120.746 120.400 0.019 0.000 2.032 400 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 400 K C 0.432 177.048 176.600 0.027 0.000 1.048 400 K CA 1.496 57.792 56.287 0.016 0.000 0.927 400 K CB -0.404 32.100 32.500 0.006 0.000 0.712 400 K HN 0.586 nan 8.250 nan 0.000 0.441 401 S N 1.394 117.113 115.700 0.032 0.000 2.519 401 S HA 0.106 4.576 4.470 -0.000 0.000 0.320 401 S C 0.615 175.277 174.600 0.104 0.000 1.179 401 S CA -0.487 57.742 58.200 0.049 0.000 1.173 401 S CB 0.451 63.661 63.200 0.017 0.000 1.224 401 S HN 0.307 nan 8.310 nan 0.000 0.542 402 G N 3.258 112.112 108.800 0.091 0.000 2.686 402 G HA2 0.174 4.134 3.960 -0.000 0.000 0.280 402 G HA3 0.174 4.134 3.960 -0.000 0.000 0.280 402 G C -0.458 174.538 174.900 0.160 0.000 0.666 402 G CA 0.002 45.157 45.100 0.092 0.000 2.114 402 G HN 0.767 nan 8.290 nan 0.000 0.553 403 Y N -0.327 119.977 120.300 0.006 0.000 2.805 403 Y HA 0.533 5.083 4.550 -0.000 0.000 0.321 403 Y C 0.493 176.403 175.900 0.016 0.000 1.203 403 Y CA -1.144 56.962 58.100 0.010 0.000 1.165 403 Y CB 1.454 39.921 38.460 0.012 0.000 1.371 403 Y HN 0.504 nan 8.280 nan 0.000 0.564 404 Q N 1.660 121.223 119.800 -0.395 0.000 2.852 404 Q HA 0.938 5.278 4.340 -0.000 0.000 0.262 404 Q C -1.756 174.283 176.000 0.066 0.000 1.051 404 Q CA -1.046 54.630 55.803 -0.211 0.000 0.894 404 Q CB 2.457 30.975 28.738 -0.366 0.000 1.381 404 Q HN 0.780 nan 8.270 nan 0.000 0.501 405 A N -0.116 122.741 122.820 0.061 0.000 2.566 405 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 405 A C -1.651 176.010 177.584 0.128 0.000 1.071 405 A CA -0.904 51.222 52.037 0.149 0.000 0.658 405 A CB 1.185 20.278 19.000 0.154 0.000 1.285 405 A HN 0.640 nan 8.150 nan 0.000 0.427 406 I N 2.030 122.714 120.570 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 59.685 61.300 0.220 0.000 1.119 406 I CB 2.327 40.506 38.000 0.297 0.000 1.261 406 I HN 0.374 nan 8.210 nan 0.000 0.448 407 P HA 0.330 nan 4.420 nan 0.000 0.304 407 P C -1.791 175.667 177.300 0.262 0.000 1.360 407 P CA -0.434 62.801 63.100 0.226 0.000 0.869 407 P CB 1.058 32.833 31.700 0.123 0.000 0.988 408 W N 2.515 123.642 121.300 -0.289 0.000 2.666 408 W HA 0.537 5.197 4.660 0.000 0.000 0.334 408 W C -0.493 175.831 176.519 -0.326 0.000 1.051 408 W CA -0.787 56.331 57.345 -0.379 0.000 1.224 408 W CB 1.197 30.252 29.460 -0.676 0.000 1.405 408 W HN 0.043 nan 8.180 nan 0.000 0.513 409 V N 2.358 122.238 119.914 -0.056 0.000 3.158 409 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 409 V C -0.418 175.566 176.094 -0.184 0.000 1.148 409 V CA -1.519 60.669 62.300 -0.186 0.000 1.042 409 V CB 2.364 33.962 31.823 -0.376 0.000 1.101 409 V HN 0.531 nan 8.190 nan 0.000 0.448 410 R N 0.473 120.822 120.500 -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 55.303 56.100 -0.052 0.000 0.959 410 R CB 0.762 31.151 30.300 0.147 0.000 1.259 410 R HN 0.591 nan 8.270 nan 0.000 0.453 411 Y N 3.365 123.799 120.300 0.224 0.000 2.364 411 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 411 Y C 0.066 176.071 175.900 0.176 0.000 0.975 411 Y CA -1.065 57.134 58.100 0.166 0.000 1.089 411 Y CB 2.346 40.905 38.460 0.165 0.000 1.192 411 Y HN 0.350 nan 8.280 nan 0.000 0.454 412 I N 2.152 122.885 120.570 0.272 0.000 2.692 412 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 412 I C -1.076 175.110 176.117 0.116 0.000 1.200 412 I CA -0.731 60.668 61.300 0.165 0.000 1.036 412 I CB 2.677 40.746 38.000 0.114 0.000 1.258 412 I HN 0.511 nan 8.210 nan 0.000 0.421 413 T N 4.962 119.550 114.554 0.056 0.000 3.064 413 T HA 0.390 4.740 4.350 -0.000 0.000 0.367 413 T C -0.236 174.356 174.700 -0.179 0.000 1.202 413 T CA -0.587 61.514 62.100 0.002 0.000 1.133 413 T CB 0.786 69.721 68.868 0.111 0.000 1.074 413 T HN 0.544 nan 8.240 nan 0.000 0.519 414 Q N 2.329 122.146 119.800 0.027 0.000 2.838 414 Q HA 0.689 5.029 4.340 -0.000 0.000 0.189 414 Q C 0.093 176.417 176.000 0.540 0.000 1.029 414 Q CA -1.203 54.751 55.803 0.252 0.000 0.919 414 Q CB 1.162 30.009 28.738 0.181 0.000 2.121 414 Q HN 0.564 nan 8.270 nan 0.000 0.455 415 N N -2.400 116.541 118.700 0.402 0.000 5.259 415 N HA -0.087 4.653 4.740 -0.000 0.000 0.246 415 N C -1.123 174.315 175.510 -0.120 0.000 1.120 415 N CA 0.631 53.781 53.050 0.166 0.000 0.742 415 N CB -0.497 38.142 38.487 0.253 0.000 1.678 415 N HN 0.705 nan 8.380 nan 0.000 0.422 416 G N -0.479 108.257 108.800 -0.105 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 0.219 175.066 174.900 -0.087 0.000 1.342 416 G CA 0.268 45.266 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 2.420 417 D HA -0.063 4.577 4.640 -0.000 0.000 0.233 417 D C -0.173 176.123 176.300 -0.006 0.000 1.017 417 D CA 0.206 54.197 54.000 -0.015 0.000 0.951 417 D CB -0.081 40.715 40.800 -0.008 0.000 0.877 417 D HN 0.315 nan 8.370 nan 0.000 0.528 418 Y N 2.219 122.419 120.300 -0.165 0.000 2.683 418 Y HA 0.014 4.564 4.550 -0.000 0.000 0.355 418 Y C 0.371 176.183 175.900 -0.147 0.000 1.199 418 Y CA 0.323 58.321 58.100 -0.172 0.000 1.654 418 Y CB -0.373 37.901 38.460 -0.310 0.000 1.361 418 Y HN -0.116 nan 8.280 nan 0.000 0.493 419 Q N 4.770 124.465 119.800 -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 2.516 31.207 28.738 -0.077 0.000 1.323 419 Q HN 0.536 nan 8.270 nan 0.000 0.448 420 L N 1.719 122.900 121.223 -0.070 0.000 2.408 420 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 420 L C -0.296 176.580 176.870 0.010 0.000 0.986 420 L CA -0.864 53.952 54.840 -0.039 0.000 0.820 420 L CB 2.101 44.168 42.059 0.014 0.000 1.303 420 L HN 0.465 nan 8.230 nan 0.000 0.411 421 R N 0.580 121.088 120.500 0.013 0.000 2.608 421 R HA 0.788 5.128 4.340 -0.000 0.000 0.255 421 R C -0.941 175.388 176.300 0.048 0.000 1.086 421 R CA -0.660 55.456 56.100 0.027 0.000 1.125 421 R CB 1.653 31.959 30.300 0.011 0.000 1.193 421 R HN 0.535 nan 8.270 nan 0.000 0.553 422 T N 1.540 116.120 114.554 0.044 0.000 3.705 422 T HA 0.185 4.535 4.350 -0.000 0.000 0.342 422 T C -1.119 173.602 174.700 0.035 0.000 1.043 422 T CA -0.793 61.334 62.100 0.044 0.000 1.071 422 T CB 1.766 70.669 68.868 0.058 0.000 1.124 422 T HN 0.393 nan 8.240 nan 0.000 0.467 423 Q N 0.000 119.815 119.800 0.025 0.000 2.315 423 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 423 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 423 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481