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 3eiu_1_A DATA FIRST_RESID 12 DATA SEQUENCE AGPLIFVEKT EPVGYNEIVN IKMGDGTVRR GQVLDSSADI VVVQVFXXXX DATA SEQUENCE XXXXXXXXXF TGETLKLPAS VDLLGRILSG SGEPRDGGPR IVPDQLLDIN DATA SEQUENCE GAAMNPYARL PPKDFIQTGI STIDGTNTLV RGQKLPIFSA SGLPHNEIAL DATA SEQUENCE QIARQASVPG SESAFAVVFA AMGITNEEAQ YFMSDFEKTG ALERAVVFLN DATA SEQUENCE LADDPAVERI VTPRMALTAA EYLAYEHGMH VLVILTDITN YAEALRQMGX DATA SEQUENCE XXXXXXXXXX XPGYMYTDLA TLYERAGIVK GAKGSVTQIP ILSMPGDDIT DATA SEQUENCE HPIPDLSGYI TEGQIVVARE LHRKGIYPPI NVLPSLSRLM NSGIGAGKTR DATA SEQUENCE EDHKAVSDQM YAGYAEGRDL RGLVAIVGKE ALSERDTKFL EFADLFEDKF DATA SEQUENCE VRQGWNENRT IEDTLEIGWQ ILTHLPENQL GRIDNKYIQK YHP 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.644 177.584 0.101 0.000 1.274 12 A CA 0.000 52.114 52.037 0.129 0.000 0.836 12 A CB 0.000 19.068 19.000 0.113 0.000 0.831 13 G N 1.326 110.189 108.800 0.105 0.000 3.151 13 G HA2 0.009 4.038 3.960 0.116 0.000 0.197 13 G HA3 0.009 4.038 3.960 0.116 0.000 0.197 13 G C -2.226 172.728 174.900 0.089 0.000 1.682 13 G CA 0.364 45.535 45.100 0.118 0.000 1.205 13 G HN 0.966 nan 8.290 nan 0.000 0.510 14 P HA 0.622 nan 4.420 nan 0.000 0.274 14 P C -0.558 176.730 177.300 -0.020 0.000 1.264 14 P CA 0.050 63.164 63.100 0.023 0.000 0.795 14 P CB 0.505 32.223 31.700 0.031 0.000 1.064 15 L N -0.325 120.884 121.223 -0.023 0.000 2.445 15 L HA 0.543 4.953 4.340 0.116 0.000 0.262 15 L C -0.538 176.335 176.870 0.005 0.000 0.974 15 L CA -0.338 54.449 54.840 -0.088 0.000 0.822 15 L CB 1.711 43.658 42.059 -0.186 0.000 1.339 15 L HN 0.270 nan 8.230 nan 0.000 0.409 16 I N -1.607 118.927 120.570 -0.060 0.000 2.533 16 I HA 0.587 4.826 4.170 0.116 0.000 0.290 16 I C -1.275 174.833 176.117 -0.016 0.000 1.056 16 I CA -0.603 60.740 61.300 0.072 0.000 1.057 16 I CB 1.888 39.922 38.000 0.057 0.000 1.240 16 I HN 0.197 nan 8.210 nan 0.000 0.423 17 F N 5.683 125.611 119.950 -0.036 0.000 2.411 17 F HA 0.588 5.184 4.527 0.116 0.000 0.355 17 F C 0.429 176.212 175.800 -0.028 0.000 1.117 17 F CA -0.750 57.228 58.000 -0.037 0.000 1.139 17 F CB 1.686 40.665 39.000 -0.036 0.000 1.120 17 F HN 0.398 nan 8.300 nan 0.000 0.493 18 V N -0.118 119.843 119.914 0.077 0.000 2.769 18 V HA 0.590 4.779 4.120 0.116 0.000 0.312 18 V C -0.291 175.825 176.094 0.037 0.000 1.061 18 V CA -1.238 61.089 62.300 0.045 0.000 0.931 18 V CB 1.687 33.515 31.823 0.008 0.000 1.010 18 V HN 0.653 nan 8.190 nan 0.000 0.433 19 E N 1.714 121.933 120.200 0.032 0.000 2.376 19 E HA 0.160 4.580 4.350 0.116 0.000 0.266 19 E C -0.284 176.324 176.600 0.014 0.000 1.009 19 E CA 0.024 56.439 56.400 0.024 0.000 0.902 19 E CB 0.784 30.496 29.700 0.019 0.000 0.972 19 E HN 0.659 nan 8.360 nan 0.000 0.439 20 K N 2.678 123.085 120.400 0.012 0.000 2.220 20 K HA 0.003 4.392 4.320 0.116 0.000 0.283 20 K C 0.799 177.405 176.600 0.010 0.000 1.098 20 K CA 0.104 56.395 56.287 0.007 0.000 0.928 20 K CB 0.400 32.901 32.500 0.003 0.000 1.214 20 K HN 0.487 nan 8.250 nan 0.000 0.442 21 T N 2.039 116.601 114.554 0.013 0.000 3.010 21 T HA 0.080 4.500 4.350 0.116 0.000 0.252 21 T C -0.142 174.570 174.700 0.019 0.000 1.047 21 T CA 0.750 62.859 62.100 0.015 0.000 1.140 21 T CB 0.212 69.090 68.868 0.016 0.000 0.885 21 T HN 0.648 nan 8.240 nan 0.000 0.464 22 E N 1.063 121.277 120.200 0.023 0.000 2.340 22 E HA 0.439 4.859 4.350 0.116 0.000 0.273 22 E C -2.920 173.689 176.600 0.015 0.000 0.891 22 E CA -2.539 53.875 56.400 0.024 0.000 0.757 22 E CB 2.210 31.934 29.700 0.041 0.000 1.231 22 E HN 0.105 nan 8.360 nan 0.000 0.439 23 P HA 0.012 nan 4.420 nan 0.000 0.267 23 P C -0.967 176.335 177.300 0.003 0.000 1.209 23 P CA -0.132 62.972 63.100 0.007 0.000 0.763 23 P CB 0.353 32.058 31.700 0.009 0.000 0.816 24 V N 0.838 120.749 119.914 -0.005 0.000 3.001 24 V HA 0.923 5.113 4.120 0.116 0.000 0.314 24 V C 0.425 176.517 176.094 -0.004 0.000 1.099 24 V CA -0.632 61.658 62.300 -0.016 0.000 0.989 24 V CB 1.706 33.509 31.823 -0.033 0.000 1.040 24 V HN 0.600 nan 8.190 nan 0.000 0.434 25 G N 0.558 109.362 108.800 0.007 0.000 2.714 25 G HA2 0.530 4.559 3.960 0.116 0.000 0.197 25 G HA3 0.530 4.559 3.960 0.116 0.000 0.197 25 G C -1.320 173.634 174.900 0.091 0.000 1.449 25 G CA -0.557 44.595 45.100 0.087 0.000 1.065 25 G HN 0.691 nan 8.290 nan 0.000 0.575 26 Y N -0.816 119.461 120.300 -0.037 0.000 2.446 26 Y HA 0.296 4.915 4.550 0.116 0.000 0.338 26 Y C 0.405 176.282 175.900 -0.039 0.000 1.055 26 Y CA -0.306 57.772 58.100 -0.036 0.000 1.101 26 Y CB 1.595 40.037 38.460 -0.030 0.000 1.221 26 Y HN 0.675 nan 8.280 nan 0.000 0.460 27 N N 2.105 120.847 118.700 0.070 0.000 2.669 27 N HA -0.256 4.554 4.740 0.116 0.000 0.266 27 N C -1.115 174.391 175.510 -0.006 0.000 1.024 27 N CA 0.813 53.879 53.050 0.026 0.000 0.766 27 N CB -0.446 38.072 38.487 0.053 0.000 0.898 27 N HN 0.526 nan 8.380 nan 0.000 0.548 28 E N 0.996 121.175 120.200 -0.035 0.000 2.256 28 E HA 0.374 4.794 4.350 0.116 0.000 0.268 28 E C -0.688 175.877 176.600 -0.059 0.000 0.877 28 E CA -0.912 55.457 56.400 -0.053 0.000 0.757 28 E CB 1.108 30.775 29.700 -0.056 0.000 1.183 28 E HN 0.159 nan 8.360 nan 0.000 0.418 29 I N 3.956 124.484 120.570 -0.071 0.000 2.533 29 I HA 0.144 4.383 4.170 0.116 0.000 0.284 29 I C 0.038 176.162 176.117 0.010 0.000 1.109 29 I CA 0.452 61.727 61.300 -0.042 0.000 1.412 29 I CB 1.085 39.056 38.000 -0.049 0.000 1.396 29 I HN 0.294 nan 8.210 nan 0.000 0.543 30 V N 7.232 127.212 119.914 0.109 0.000 3.242 30 V HA 0.508 4.698 4.120 0.116 0.000 0.298 30 V C -1.301 174.895 176.094 0.170 0.000 1.352 30 V CA -0.696 61.756 62.300 0.254 0.000 1.052 30 V CB 2.644 34.557 31.823 0.150 0.000 1.101 30 V HN 0.792 nan 8.190 nan 0.000 0.446 31 N N 2.066 120.841 118.700 0.126 0.000 2.335 31 N HA 0.730 5.539 4.740 0.116 0.000 0.304 31 N C -1.648 173.855 175.510 -0.010 0.000 1.135 31 N CA -0.327 52.727 53.050 0.005 0.000 0.817 31 N CB 2.278 40.704 38.487 -0.102 0.000 1.294 31 N HN 0.472 nan 8.380 nan 0.000 0.497 32 I N 1.280 121.843 120.570 -0.011 0.000 2.499 32 I HA 0.247 4.487 4.170 0.116 0.000 0.288 32 I C -0.432 175.679 176.117 -0.010 0.000 1.048 32 I CA -0.574 60.723 61.300 -0.006 0.000 1.062 32 I CB 1.795 39.800 38.000 0.008 0.000 1.238 32 I HN 0.144 nan 8.210 nan 0.000 0.426 33 K N 5.438 125.830 120.400 -0.013 0.000 2.231 33 K HA 0.430 4.819 4.320 0.116 0.000 0.275 33 K C -0.083 176.516 176.600 -0.001 0.000 1.105 33 K CA -0.400 55.880 56.287 -0.011 0.000 0.931 33 K CB 0.395 32.885 32.500 -0.018 0.000 1.296 33 K HN 0.420 nan 8.250 nan 0.000 0.446 34 M N 0.810 120.412 119.600 0.004 0.000 2.131 34 M HA 0.130 4.679 4.480 0.116 0.000 0.283 34 M C 1.677 177.982 176.300 0.008 0.000 1.225 34 M CA 0.481 55.787 55.300 0.010 0.000 1.153 34 M CB 0.283 32.891 32.600 0.013 0.000 1.380 34 M HN 0.687 nan 8.290 nan 0.000 0.458 35 G N 0.169 108.975 108.800 0.010 0.000 2.446 35 G HA2 -0.241 3.789 3.960 0.116 0.000 0.217 35 G HA3 -0.241 3.789 3.960 0.116 0.000 0.217 35 G C 0.868 175.772 174.900 0.007 0.000 1.168 35 G CA 1.295 46.400 45.100 0.008 0.000 0.771 35 G HN 0.848 nan 8.290 nan 0.000 0.551 36 D N -1.113 119.292 120.400 0.008 0.000 2.468 36 D HA 0.292 5.001 4.640 0.116 0.000 0.243 36 D C 1.814 178.117 176.300 0.005 0.000 0.994 36 D CA 1.706 55.711 54.000 0.007 0.000 0.932 36 D CB -0.480 40.324 40.800 0.008 0.000 1.078 36 D HN 0.441 nan 8.370 nan 0.000 0.473 37 G N -0.130 108.674 108.800 0.005 0.000 4.308 37 G HA2 -0.048 3.981 3.960 0.116 0.000 0.198 37 G HA3 -0.048 3.981 3.960 0.116 0.000 0.198 37 G C -0.017 174.886 174.900 0.006 0.000 0.980 37 G CA 0.304 45.406 45.100 0.003 0.000 0.961 37 G HN 0.458 nan 8.290 nan 0.000 0.318 38 T N 2.300 116.860 114.554 0.009 0.000 2.357 38 T HA 0.230 4.650 4.350 0.116 0.000 0.212 38 T C 0.611 175.322 174.700 0.018 0.000 1.167 38 T CA 0.289 62.397 62.100 0.014 0.000 2.724 38 T CB -0.444 68.433 68.868 0.015 0.000 0.994 38 T HN 0.921 nan 8.240 nan 0.000 0.380 39 V N 3.937 123.861 119.914 0.016 0.000 2.655 39 V HA 0.331 4.520 4.120 0.116 0.000 0.300 39 V C 0.884 176.997 176.094 0.032 0.000 1.044 39 V CA -0.516 61.792 62.300 0.014 0.000 1.095 39 V CB 0.125 31.949 31.823 0.002 0.000 0.952 39 V HN 0.725 nan 8.190 nan 0.000 0.485 40 R N 3.467 123.987 120.500 0.033 0.000 2.637 40 R HA 0.506 4.915 4.340 0.116 0.000 0.291 40 R C -0.519 175.808 176.300 0.046 0.000 0.963 40 R CA -0.837 55.296 56.100 0.056 0.000 0.901 40 R CB 2.060 32.394 30.300 0.057 0.000 1.160 40 R HN 0.605 nan 8.270 nan 0.000 0.457 41 R N 1.198 121.735 120.500 0.062 0.000 2.198 41 R HA 0.485 4.894 4.340 0.116 0.000 0.339 41 R C 0.137 176.421 176.300 -0.027 0.000 1.020 41 R CA -0.324 55.771 56.100 -0.008 0.000 0.864 41 R CB 1.488 31.735 30.300 -0.088 0.000 1.105 41 R HN 0.800 nan 8.270 nan 0.000 0.463 42 G N 1.535 110.320 108.800 -0.026 0.000 2.725 42 G HA2 0.469 4.498 3.960 0.116 0.000 0.288 42 G HA3 0.469 4.498 3.960 0.116 0.000 0.288 42 G C -1.475 173.401 174.900 -0.040 0.000 1.399 42 G CA -0.648 44.435 45.100 -0.028 0.000 0.859 42 G HN 0.449 nan 8.290 nan 0.000 0.479 43 Q N -0.764 119.007 119.800 -0.049 0.000 2.347 43 Q HA 0.638 5.047 4.340 0.116 0.000 0.271 43 Q C -0.219 175.731 176.000 -0.084 0.000 1.064 43 Q CA -1.076 54.693 55.803 -0.058 0.000 0.800 43 Q CB 2.331 31.038 28.738 -0.051 0.000 1.304 43 Q HN 0.812 nan 8.270 nan 0.000 0.438 44 V N 1.011 120.862 119.914 -0.105 0.000 2.999 44 V HA 0.082 4.271 4.120 0.116 0.000 0.307 44 V C 0.336 176.300 176.094 -0.216 0.000 1.084 44 V CA -0.070 62.127 62.300 -0.171 0.000 1.155 44 V CB 0.579 32.285 31.823 -0.194 0.000 0.975 44 V HN 1.028 nan 8.190 nan 0.000 0.490 45 L N 0.249 121.302 121.223 -0.285 0.000 2.638 45 L HA 0.571 4.980 4.340 0.116 0.000 0.195 45 L C 0.385 176.975 176.870 -0.467 0.000 1.065 45 L CA 0.627 55.298 54.840 -0.282 0.000 0.859 45 L CB 0.914 42.854 42.059 -0.197 0.000 1.269 45 L HN 0.968 nan 8.230 nan 0.000 0.484 46 D N -1.764 118.387 120.400 -0.415 0.000 2.599 46 D HA 0.440 5.149 4.640 0.116 0.000 0.252 46 D C -1.489 174.645 176.300 -0.278 0.000 1.232 46 D CA -0.150 53.622 54.000 -0.381 0.000 0.819 46 D CB 2.385 43.073 40.800 -0.187 0.000 1.401 46 D HN -0.027 nan 8.370 nan 0.000 0.429 47 S N -0.007 115.581 115.700 -0.187 0.000 2.627 47 S HA 0.826 5.365 4.470 0.116 0.000 0.283 47 S C -0.565 174.006 174.600 -0.049 0.000 1.127 47 S CA 0.037 58.169 58.200 -0.113 0.000 0.863 47 S CB 1.199 64.340 63.200 -0.099 0.000 1.121 47 S HN 0.553 nan 8.310 nan 0.000 0.479 48 S N 1.976 117.658 115.700 -0.029 0.000 4.341 48 S HA 0.772 5.311 4.470 0.116 0.000 0.223 48 S C 1.155 175.755 174.600 0.001 0.000 1.085 48 S CA 0.150 58.346 58.200 -0.006 0.000 1.732 48 S CB 0.177 63.379 63.200 0.004 0.000 0.999 48 S HN 1.210 nan 8.310 nan 0.000 0.742 49 A N 0.103 122.927 122.820 0.007 0.000 2.014 49 A HA 0.347 4.736 4.320 0.116 0.000 0.210 49 A C 1.206 178.795 177.584 0.009 0.000 1.188 49 A CA 0.781 52.823 52.037 0.008 0.000 0.731 49 A CB -0.260 18.746 19.000 0.010 0.000 0.858 49 A HN 0.701 nan 8.150 nan 0.000 0.464 50 D N -1.588 118.821 120.400 0.013 0.000 2.486 50 D HA 0.252 4.962 4.640 0.116 0.000 0.243 50 D C -0.663 175.650 176.300 0.022 0.000 1.146 50 D CA 0.208 54.219 54.000 0.017 0.000 0.821 50 D CB 0.875 41.687 40.800 0.021 0.000 1.201 50 D HN 0.296 nan 8.370 nan 0.000 0.525 51 I N 1.113 121.697 120.570 0.024 0.000 2.569 51 I HA 0.274 4.514 4.170 0.116 0.000 0.296 51 I C -0.484 175.628 176.117 -0.008 0.000 1.028 51 I CA -0.941 60.381 61.300 0.037 0.000 1.082 51 I CB 2.526 40.578 38.000 0.087 0.000 1.264 51 I HN -0.365 nan 8.210 nan 0.000 0.429 52 V N 5.134 125.029 119.914 -0.032 0.000 2.638 52 V HA 0.574 4.764 4.120 0.116 0.000 0.306 52 V C -0.377 175.598 176.094 -0.199 0.000 1.052 52 V CA -1.009 61.228 62.300 -0.106 0.000 0.885 52 V CB 1.834 33.605 31.823 -0.087 0.000 0.999 52 V HN 0.505 nan 8.190 nan 0.000 0.424 53 V N 2.365 122.094 119.914 -0.308 0.000 2.439 53 V HA 0.871 5.060 4.120 0.116 0.000 0.282 53 V C -0.397 175.500 176.094 -0.328 0.000 1.039 53 V CA -0.503 61.510 62.300 -0.479 0.000 0.913 53 V CB 1.417 32.860 31.823 -0.634 0.000 0.983 53 V HN 0.579 nan 8.190 nan 0.000 0.460 54 V N 4.911 124.651 119.914 -0.289 0.000 2.577 54 V HA 0.397 4.587 4.120 0.116 0.000 0.303 54 V C -0.241 175.771 176.094 -0.138 0.000 1.042 54 V CA -0.453 61.743 62.300 -0.173 0.000 0.872 54 V CB 1.830 33.589 31.823 -0.107 0.000 0.998 54 V HN 0.999 nan 8.190 nan 0.000 0.423 55 Q N 2.753 122.493 119.800 -0.100 0.000 2.361 55 Q HA 0.335 4.745 4.340 0.116 0.000 0.250 55 Q C -0.270 175.731 176.000 0.002 0.000 1.023 55 Q CA -0.270 55.506 55.803 -0.046 0.000 0.915 55 Q CB 2.036 30.762 28.738 -0.022 0.000 1.238 55 Q HN 0.609 nan 8.270 nan 0.000 0.451 56 V N 5.788 125.723 119.914 0.035 0.000 2.479 56 V HA 0.086 4.275 4.120 0.116 0.000 0.281 56 V C -0.135 176.085 176.094 0.211 0.000 1.031 56 V CA 0.545 62.902 62.300 0.096 0.000 1.038 56 V CB -0.985 30.900 31.823 0.103 0.000 0.981 56 V HN 0.797 nan 8.190 nan 0.000 0.478 72 T N 2.012 116.503 114.554 -0.106 0.000 2.819 72 T HA 0.459 4.878 4.350 0.116 0.000 0.282 72 T C 0.008 174.668 174.700 -0.066 0.000 1.013 72 T CA 1.329 63.298 62.100 -0.218 0.000 1.159 72 T CB -0.673 67.934 68.868 -0.436 0.000 1.007 72 T HN 1.064 nan 8.240 nan 0.000 0.514 73 G N 3.697 112.477 108.800 -0.033 0.000 2.947 73 G HA2 0.719 4.748 3.960 0.116 0.000 0.293 73 G HA3 0.719 4.748 3.960 0.116 0.000 0.293 73 G C -1.372 173.519 174.900 -0.013 0.000 1.243 73 G CA -0.761 44.332 45.100 -0.013 0.000 0.802 73 G HN 0.828 nan 8.290 nan 0.000 0.560 74 E N -0.689 119.510 120.200 -0.002 0.000 2.413 74 E HA 0.458 4.878 4.350 0.116 0.000 0.277 74 E C -0.871 175.738 176.600 0.015 0.000 0.958 74 E CA -0.873 55.529 56.400 0.003 0.000 0.779 74 E CB 1.268 30.967 29.700 -0.002 0.000 1.278 74 E HN 0.617 nan 8.360 nan 0.000 0.456 75 T N -0.322 114.244 114.554 0.021 0.000 2.946 75 T HA 0.160 4.579 4.350 0.116 0.000 0.311 75 T C 0.503 175.227 174.700 0.039 0.000 1.063 75 T CA -0.756 61.367 62.100 0.039 0.000 1.139 75 T CB 0.406 69.299 68.868 0.042 0.000 0.994 75 T HN 0.428 nan 8.240 nan 0.000 0.547 76 L N 1.985 123.245 121.223 0.062 0.000 2.499 76 L HA 0.321 4.730 4.340 0.116 0.000 0.273 76 L C 0.184 177.071 176.870 0.027 0.000 1.195 76 L CA 0.786 55.657 54.840 0.052 0.000 0.882 76 L CB -0.023 42.086 42.059 0.084 0.000 1.133 76 L HN 0.694 nan 8.230 nan 0.000 0.483 77 K N 4.741 125.148 120.400 0.011 0.000 2.385 77 K HA 0.524 4.914 4.320 0.116 0.000 0.248 77 K C -1.418 175.175 176.600 -0.011 0.000 0.955 77 K CA -0.909 55.375 56.287 -0.005 0.000 0.816 77 K CB 2.177 34.673 32.500 -0.007 0.000 1.250 77 K HN 0.597 nan 8.250 nan 0.000 0.434 78 L N 3.713 124.921 121.223 -0.025 0.000 2.275 78 L HA 0.436 4.845 4.340 0.116 0.000 0.288 78 L C -2.272 174.562 176.870 -0.060 0.000 1.046 78 L CA -1.726 53.101 54.840 -0.022 0.000 0.805 78 L CB 1.063 43.115 42.059 -0.011 0.000 1.193 78 L HN 0.400 nan 8.230 nan 0.000 0.426 79 P HA 0.084 nan 4.420 nan 0.000 0.264 79 P C -0.787 176.416 177.300 -0.160 0.000 1.537 79 P CA -0.074 62.974 63.100 -0.086 0.000 1.189 79 P CB 0.353 32.022 31.700 -0.051 0.000 1.687 80 A N 3.078 125.716 122.820 -0.304 0.000 2.395 80 A HA 0.508 4.897 4.320 0.116 0.000 0.286 80 A C 0.253 177.449 177.584 -0.648 0.000 1.193 80 A CA 0.191 51.807 52.037 -0.701 0.000 0.852 80 A CB -0.031 18.266 19.000 -1.171 0.000 1.118 80 A HN 0.425 nan 8.150 nan 0.000 0.524 81 S N 0.556 116.082 115.700 -0.290 0.000 2.570 81 S HA 0.345 4.884 4.470 0.116 0.000 0.270 81 S C 1.002 175.741 174.600 0.233 0.000 1.149 81 S CA -0.114 58.134 58.200 0.080 0.000 0.837 81 S CB 1.657 64.867 63.200 0.016 0.000 1.124 81 S HN 1.182 nan 8.310 nan 0.000 0.465 82 V N -0.975 119.036 119.914 0.161 0.000 3.026 82 V HA -0.055 4.134 4.120 0.116 0.000 0.265 82 V C 0.682 176.764 176.094 -0.020 0.000 1.121 82 V CA 1.608 63.883 62.300 -0.042 0.000 1.142 82 V CB -0.968 30.704 31.823 -0.252 0.000 0.730 82 V HN 0.763 nan 8.190 nan 0.000 0.503 83 D N 0.143 120.546 120.400 0.005 0.000 2.336 83 D HA 0.180 4.890 4.640 0.116 0.000 0.229 83 D C 1.725 178.012 176.300 -0.022 0.000 1.061 83 D CA 0.331 54.324 54.000 -0.012 0.000 0.875 83 D CB -0.028 40.766 40.800 -0.010 0.000 0.904 83 D HN 0.410 nan 8.370 nan 0.000 0.525 84 L N -0.226 120.991 121.223 -0.011 0.000 2.131 84 L HA 0.008 4.417 4.340 0.116 0.000 0.206 84 L C 0.283 177.121 176.870 -0.053 0.000 1.087 84 L CA 0.368 55.187 54.840 -0.035 0.000 0.767 84 L CB -0.102 41.959 42.059 0.004 0.000 0.917 84 L HN 0.054 nan 8.230 nan 0.000 0.441 85 L N 0.165 121.371 121.223 -0.028 0.000 2.410 85 L HA 0.282 4.691 4.340 0.116 0.000 0.273 85 L C 1.193 178.043 176.870 -0.032 0.000 1.152 85 L CA 1.037 55.860 54.840 -0.028 0.000 0.855 85 L CB 0.358 42.406 42.059 -0.018 0.000 1.129 85 L HN 0.240 nan 8.230 nan 0.000 0.463 86 G N 1.434 110.214 108.800 -0.033 0.000 2.195 86 G HA2 -0.179 3.850 3.960 0.116 0.000 0.224 86 G HA3 -0.179 3.850 3.960 0.116 0.000 0.224 86 G C 0.374 175.242 174.900 -0.054 0.000 0.990 86 G CA -0.578 44.504 45.100 -0.029 0.000 0.639 86 G HN 0.422 nan 8.290 nan 0.000 0.514 87 R N -0.268 120.180 120.500 -0.088 0.000 2.778 87 R HA 0.775 5.185 4.340 0.116 0.000 0.277 87 R C -0.557 175.635 176.300 -0.179 0.000 0.977 87 R CA -0.768 55.264 56.100 -0.113 0.000 0.950 87 R CB 1.682 31.920 30.300 -0.104 0.000 1.165 87 R HN 0.248 nan 8.270 nan 0.000 0.474 88 I N 3.698 124.166 120.570 -0.171 0.000 2.433 88 I HA 0.449 4.688 4.170 0.116 0.000 0.292 88 I C -0.324 175.677 176.117 -0.194 0.000 1.001 88 I CA -0.687 60.488 61.300 -0.208 0.000 1.119 88 I CB 1.461 39.368 38.000 -0.155 0.000 1.289 88 I HN 0.345 nan 8.210 nan 0.000 0.438 89 L N 3.114 124.184 121.223 -0.255 0.000 2.403 89 L HA 0.732 5.141 4.340 0.116 0.000 0.253 89 L C -0.009 176.815 176.870 -0.075 0.000 1.045 89 L CA -0.833 53.900 54.840 -0.178 0.000 0.845 89 L CB 1.580 43.507 42.059 -0.219 0.000 1.447 89 L HN 0.542 nan 8.230 nan 0.000 0.411 90 S N -0.758 114.949 115.700 0.011 0.000 2.681 90 S HA 0.440 4.979 4.470 0.116 0.000 0.270 90 S C 1.178 175.889 174.600 0.185 0.000 1.209 90 S CA -0.054 58.192 58.200 0.077 0.000 0.988 90 S CB 1.063 64.290 63.200 0.045 0.000 1.006 90 S HN 0.969 nan 8.310 nan 0.000 0.558 91 G N 0.587 109.480 108.800 0.155 0.000 2.475 91 G HA2 -0.193 3.837 3.960 0.116 0.000 0.220 91 G HA3 -0.193 3.837 3.960 0.116 0.000 0.220 91 G C 1.387 176.349 174.900 0.104 0.000 1.125 91 G CA 1.019 46.201 45.100 0.137 0.000 0.755 91 G HN 1.085 nan 8.290 nan 0.000 0.565 92 S N -0.916 114.839 115.700 0.092 0.000 2.593 92 S HA 0.391 4.930 4.470 0.116 0.000 0.217 92 S C 1.736 176.389 174.600 0.089 0.000 0.966 92 S CA 0.882 59.124 58.200 0.069 0.000 0.914 92 S CB 0.164 63.395 63.200 0.052 0.000 0.776 92 S HN 1.525 nan 8.310 nan 0.000 0.523 93 G N 1.041 109.926 108.800 0.142 0.000 2.141 93 G HA2 -0.188 3.841 3.960 0.116 0.000 0.231 93 G HA3 -0.188 3.841 3.960 0.116 0.000 0.231 93 G C -0.323 174.600 174.900 0.039 0.000 0.984 93 G CA -0.185 44.990 45.100 0.126 0.000 0.660 93 G HN 0.487 nan 8.290 nan 0.000 0.525 94 E N 1.070 121.289 120.200 0.032 0.000 2.354 94 E HA 0.369 4.788 4.350 0.116 0.000 0.269 94 E C -2.295 174.295 176.600 -0.017 0.000 1.036 94 E CA -1.949 54.455 56.400 0.006 0.000 0.876 94 E CB 0.730 30.437 29.700 0.012 0.000 1.009 94 E HN 0.205 nan 8.360 nan 0.000 0.416 95 P HA 0.175 nan 4.420 nan 0.000 0.271 95 P C 0.251 177.529 177.300 -0.036 0.000 1.218 95 P CA 0.052 63.126 63.100 -0.044 0.000 0.780 95 P CB 0.769 32.447 31.700 -0.038 0.000 0.901 96 R N 1.187 121.659 120.500 -0.048 0.000 2.507 96 R HA 0.032 4.442 4.340 0.116 0.000 0.230 96 R C 0.409 176.688 176.300 -0.035 0.000 0.897 96 R CA 0.237 56.316 56.100 -0.036 0.000 1.006 96 R CB 0.228 30.505 30.300 -0.038 0.000 1.341 96 R HN 0.520 nan 8.270 nan 0.000 0.604 97 D N 0.004 120.376 120.400 -0.046 0.000 2.323 97 D HA 0.066 4.775 4.640 0.116 0.000 0.239 97 D C 1.175 177.458 176.300 -0.028 0.000 1.129 97 D CA 0.774 54.751 54.000 -0.039 0.000 0.865 97 D CB 0.140 40.909 40.800 -0.052 0.000 0.913 97 D HN 0.284 nan 8.370 nan 0.000 0.517 98 G N -0.698 108.087 108.800 -0.024 0.000 2.284 98 G HA2 -0.264 3.766 3.960 0.116 0.000 0.261 98 G HA3 -0.264 3.766 3.960 0.116 0.000 0.261 98 G C 0.777 175.665 174.900 -0.020 0.000 0.997 98 G CA 0.353 45.442 45.100 -0.018 0.000 0.621 98 G HN 0.821 nan 8.290 nan 0.000 0.534 99 G N 0.971 109.756 108.800 -0.025 0.000 2.525 99 G HA2 0.574 4.603 3.960 0.116 0.000 0.276 99 G HA3 0.574 4.603 3.960 0.116 0.000 0.276 99 G C -0.531 174.354 174.900 -0.024 0.000 1.388 99 G CA 0.190 45.275 45.100 -0.025 0.000 1.050 99 G HN 0.485 nan 8.290 nan 0.000 0.520 100 P HA 0.246 nan 4.420 nan 0.000 0.312 100 P C -0.497 176.788 177.300 -0.024 0.000 1.307 100 P CA -0.479 62.608 63.100 -0.020 0.000 0.738 100 P CB 0.735 32.424 31.700 -0.018 0.000 1.422 101 R N -0.420 120.068 120.500 -0.020 0.000 2.368 101 R HA 0.452 4.861 4.340 0.116 0.000 0.302 101 R C -0.020 176.265 176.300 -0.025 0.000 1.002 101 R CA -0.910 55.177 56.100 -0.022 0.000 0.929 101 R CB 0.356 30.646 30.300 -0.016 0.000 1.073 101 R HN 0.379 nan 8.270 nan 0.000 0.464 102 I N 3.247 123.798 120.570 -0.031 0.000 2.664 102 I HA -0.058 4.182 4.170 0.116 0.000 0.284 102 I C 0.707 176.807 176.117 -0.028 0.000 1.154 102 I CA -0.186 61.094 61.300 -0.034 0.000 1.402 102 I CB 0.198 38.171 38.000 -0.044 0.000 1.395 102 I HN 0.282 nan 8.210 nan 0.000 0.545 103 V N 5.812 125.712 119.914 -0.023 0.000 2.415 103 V HA 0.263 4.453 4.120 0.116 0.000 0.267 103 V C -2.303 173.779 176.094 -0.021 0.000 1.042 103 V CA -1.846 60.444 62.300 -0.017 0.000 1.000 103 V CB -0.482 31.335 31.823 -0.009 0.000 1.015 103 V HN 0.532 nan 8.190 nan 0.000 0.478 104 P HA 0.297 nan 4.420 nan 0.000 0.281 104 P C 0.137 177.421 177.300 -0.026 0.000 1.286 104 P CA -0.098 62.975 63.100 -0.045 0.000 0.772 104 P CB 1.392 33.065 31.700 -0.046 0.000 0.862 105 D N 2.390 122.779 120.400 -0.020 0.000 2.123 105 D HA -0.088 4.622 4.640 0.116 0.000 0.200 105 D C 0.370 176.681 176.300 0.017 0.000 0.976 105 D CA 1.586 55.604 54.000 0.030 0.000 0.831 105 D CB 0.497 41.365 40.800 0.114 0.000 0.974 105 D HN 0.406 nan 8.370 nan 0.000 0.469 106 Q N -0.839 118.936 119.800 -0.043 0.000 2.496 106 Q HA 0.497 4.906 4.340 0.116 0.000 0.286 106 Q C -1.350 174.602 176.000 -0.080 0.000 1.103 106 Q CA -1.009 54.770 55.803 -0.040 0.000 0.813 106 Q CB 2.352 31.088 28.738 -0.003 0.000 1.444 106 Q HN -0.004 nan 8.270 nan 0.000 0.443 107 L N 2.029 123.224 121.223 -0.046 0.000 2.581 107 L HA 0.381 4.791 4.340 0.116 0.000 0.241 107 L C -1.316 175.534 176.870 -0.034 0.000 1.265 107 L CA 0.200 55.014 54.840 -0.044 0.000 0.954 107 L CB 0.557 42.602 42.059 -0.023 0.000 1.269 107 L HN 0.442 nan 8.230 nan 0.000 0.475 108 L N 0.693 121.885 121.223 -0.053 0.000 2.439 108 L HA 0.346 4.755 4.340 0.116 0.000 0.261 108 L C 0.378 177.234 176.870 -0.022 0.000 1.153 108 L CA -0.384 54.440 54.840 -0.027 0.000 0.808 108 L CB 0.662 42.706 42.059 -0.024 0.000 1.126 108 L HN 0.311 nan 8.230 nan 0.000 0.460 109 D N 0.359 120.753 120.400 -0.011 0.000 2.210 109 D HA 0.179 4.889 4.640 0.116 0.000 0.249 109 D C 0.821 177.106 176.300 -0.025 0.000 1.062 109 D CA -0.421 53.573 54.000 -0.009 0.000 0.891 109 D CB 1.824 42.625 40.800 0.002 0.000 1.186 109 D HN 0.348 nan 8.370 nan 0.000 0.432 110 I N 2.009 122.554 120.570 -0.041 0.000 2.179 110 I HA -0.203 4.036 4.170 0.116 0.000 0.242 110 I C 1.500 177.551 176.117 -0.111 0.000 1.088 110 I CA 1.050 62.289 61.300 -0.101 0.000 1.357 110 I CB -0.964 36.930 38.000 -0.177 0.000 1.051 110 I HN 0.280 nan 8.210 nan 0.000 0.409 111 N N 1.661 120.321 118.700 -0.067 0.000 2.416 111 N HA 0.108 4.917 4.740 0.116 0.000 0.215 111 N C 1.299 176.793 175.510 -0.027 0.000 1.208 111 N CA 0.428 53.447 53.050 -0.052 0.000 0.834 111 N CB -0.622 37.874 38.487 0.015 0.000 1.072 111 N HN 0.621 nan 8.380 nan 0.000 0.472 112 G N -1.050 107.736 108.800 -0.023 0.000 2.305 112 G HA2 -0.211 3.819 3.960 0.116 0.000 0.287 112 G HA3 -0.211 3.819 3.960 0.116 0.000 0.287 112 G C 0.496 175.399 174.900 0.005 0.000 1.036 112 G CA 0.270 45.371 45.100 0.002 0.000 0.887 112 G HN 0.858 nan 8.290 nan 0.000 0.505 113 A N -1.367 121.452 122.820 -0.002 0.000 2.630 113 A HA 0.835 5.225 4.320 0.116 0.000 0.290 113 A C 1.761 179.340 177.584 -0.009 0.000 1.267 113 A CA 1.045 53.081 52.037 -0.002 0.000 0.950 113 A CB -0.011 18.992 19.000 0.005 0.000 1.144 113 A HN 1.589 nan 8.150 nan 0.000 0.527 114 A N -0.126 122.683 122.820 -0.019 0.000 1.859 114 A HA 0.277 4.666 4.320 0.116 0.000 0.212 114 A C 1.739 179.302 177.584 -0.036 0.000 1.238 114 A CA 1.604 53.631 52.037 -0.017 0.000 0.613 114 A CB -0.254 18.744 19.000 -0.005 0.000 0.904 114 A HN 0.427 nan 8.150 nan 0.000 0.457 115 M N -1.461 118.084 119.600 -0.091 0.000 2.567 115 M HA 0.281 4.830 4.480 0.116 0.000 0.261 115 M C 0.327 176.523 176.300 -0.174 0.000 1.180 115 M CA 0.245 55.453 55.300 -0.153 0.000 1.143 115 M CB 0.071 32.474 32.600 -0.329 0.000 1.319 115 M HN 0.389 nan 8.290 nan 0.000 0.490 116 N N 1.480 120.090 118.700 -0.151 0.000 2.608 116 N HA -0.102 4.707 4.740 0.116 0.000 0.273 116 N C -2.176 173.197 175.510 -0.228 0.000 1.133 116 N CA 0.498 53.485 53.050 -0.105 0.000 0.726 116 N CB -0.225 38.240 38.487 -0.037 0.000 0.890 116 N HN 0.203 nan 8.380 nan 0.000 0.548 117 P HA 0.069 nan 4.420 nan 0.000 0.255 117 P C -0.083 176.938 177.300 -0.465 0.000 1.248 117 P CA 0.366 62.997 63.100 -0.781 0.000 0.807 117 P CB -0.034 31.016 31.700 -1.083 0.000 1.150 118 Y N 0.824 121.054 120.300 -0.116 0.000 2.307 118 Y HA 0.475 5.095 4.550 0.115 0.000 0.324 118 Y C 1.327 177.223 175.900 -0.007 0.000 1.238 118 Y CA -0.734 57.346 58.100 -0.032 0.000 1.280 118 Y CB 0.676 39.122 38.460 -0.022 0.000 1.248 118 Y HN -0.063 nan 8.280 nan 0.000 0.508 119 A N 1.726 124.661 122.820 0.192 0.000 2.288 119 A HA 0.646 5.035 4.320 0.116 0.000 0.328 119 A C -0.091 177.555 177.584 0.103 0.000 1.123 119 A CA -1.046 51.062 52.037 0.120 0.000 0.861 119 A CB 0.791 19.853 19.000 0.104 0.000 1.272 119 A HN 0.876 nan 8.150 nan 0.000 0.490 120 R N -0.020 120.522 120.500 0.070 0.000 4.394 120 R HA 0.380 4.789 4.340 0.116 0.000 0.257 120 R C -1.172 175.157 176.300 0.049 0.000 1.727 120 R CA 0.165 56.296 56.100 0.051 0.000 1.497 120 R CB -0.518 29.803 30.300 0.037 0.000 1.406 120 R HN 0.542 nan 8.270 nan 0.000 0.745 121 L N 1.670 122.931 121.223 0.063 0.000 2.346 121 L HA 0.528 4.938 4.340 0.116 0.000 0.276 121 L C -1.973 174.932 176.870 0.058 0.000 1.006 121 L CA -2.275 52.601 54.840 0.059 0.000 0.817 121 L CB 2.105 44.205 42.059 0.069 0.000 1.272 121 L HN 0.128 nan 8.230 nan 0.000 0.421 122 P HA 0.229 nan 4.420 nan 0.000 0.275 122 P C -2.644 174.685 177.300 0.048 0.000 1.227 122 P CA -1.473 61.650 63.100 0.038 0.000 0.781 122 P CB -0.001 31.714 31.700 0.026 0.000 0.906 123 P HA -0.023 nan 4.420 nan 0.000 0.261 123 P C 0.588 177.915 177.300 0.046 0.000 1.183 123 P CA 0.443 63.577 63.100 0.057 0.000 0.761 123 P CB 0.309 32.040 31.700 0.051 0.000 0.785 124 K N 1.751 122.182 120.400 0.051 0.000 2.418 124 K HA 0.203 4.592 4.320 0.116 0.000 0.208 124 K C 0.225 176.853 176.600 0.046 0.000 1.261 124 K CA -0.280 56.033 56.287 0.043 0.000 0.874 124 K CB -0.151 32.376 32.500 0.045 0.000 1.451 124 K HN 0.154 nan 8.250 nan 0.000 0.466 125 D N 0.822 121.248 120.400 0.043 0.000 2.393 125 D HA 0.100 4.810 4.640 0.116 0.000 0.246 125 D C -0.834 175.512 176.300 0.077 0.000 1.275 125 D CA 0.003 54.030 54.000 0.045 0.000 0.979 125 D CB 0.578 41.370 40.800 -0.014 0.000 1.101 125 D HN 0.075 nan 8.370 nan 0.000 0.505 126 F N 0.318 120.220 119.950 -0.080 0.000 2.469 126 F HA 0.499 5.097 4.527 0.118 0.000 0.332 126 F C -0.881 174.859 175.800 -0.099 0.000 1.103 126 F CA -0.773 57.185 58.000 -0.071 0.000 0.979 126 F CB 0.668 39.637 39.000 -0.052 0.000 1.137 126 F HN 0.108 nan 8.300 nan 0.000 0.463 127 I N 5.219 125.274 120.570 -0.858 0.000 2.433 127 I HA 0.283 4.522 4.170 0.116 0.000 0.292 127 I C -0.666 174.705 176.117 -1.244 0.000 1.001 127 I CA -0.869 59.877 61.300 -0.923 0.000 1.119 127 I CB 1.894 39.675 38.000 -0.365 0.000 1.289 127 I HN 0.600 nan 8.210 nan 0.000 0.438 128 Q N 3.640 122.814 119.800 -1.044 0.000 2.296 128 Q HA 0.191 4.600 4.340 0.116 0.000 0.257 128 Q C 0.775 176.630 176.000 -0.241 0.000 0.942 128 Q CA -0.308 55.185 55.803 -0.518 0.000 0.939 128 Q CB 1.312 29.907 28.738 -0.238 0.000 1.198 128 Q HN 0.873 nan 8.270 nan 0.000 0.429 129 T N 0.287 114.786 114.554 -0.091 0.000 3.054 129 T HA 0.227 4.647 4.350 0.116 0.000 0.259 129 T C 1.283 175.972 174.700 -0.019 0.000 1.092 129 T CA 0.727 62.808 62.100 -0.031 0.000 1.121 129 T CB 0.184 69.059 68.868 0.012 0.000 0.912 129 T HN 0.907 nan 8.240 nan 0.000 0.489 130 G N 1.652 110.443 108.800 -0.016 0.000 2.299 130 G HA2 -0.202 3.828 3.960 0.116 0.000 0.237 130 G HA3 -0.202 3.828 3.960 0.116 0.000 0.237 130 G C 0.056 174.928 174.900 -0.046 0.000 1.027 130 G CA 0.008 45.092 45.100 -0.026 0.000 0.619 130 G HN 0.661 nan 8.290 nan 0.000 0.513 131 I N 2.533 123.076 120.570 -0.044 0.000 2.342 131 I HA 0.354 4.594 4.170 0.116 0.000 0.291 131 I C 1.837 177.888 176.117 -0.110 0.000 1.010 131 I CA 0.244 61.486 61.300 -0.095 0.000 1.308 131 I CB 1.699 39.650 38.000 -0.081 0.000 1.400 131 I HN 0.254 nan 8.210 nan 0.000 0.488 132 S N 2.140 117.690 115.700 -0.250 0.000 2.461 132 S HA -0.151 4.388 4.470 0.116 0.000 0.228 132 S C 1.894 176.415 174.600 -0.131 0.000 1.005 132 S CA 0.991 59.008 58.200 -0.305 0.000 0.942 132 S CB -0.554 62.169 63.200 -0.796 0.000 0.776 132 S HN 0.825 nan 8.310 nan 0.000 0.514 133 T N 1.046 115.513 114.554 -0.144 0.000 2.788 133 T HA 0.044 4.464 4.350 0.116 0.000 0.268 133 T C 1.772 176.545 174.700 0.120 0.000 1.044 133 T CA 1.269 63.408 62.100 0.065 0.000 1.139 133 T CB -0.727 68.133 68.868 -0.014 0.000 0.867 133 T HN 0.497 nan 8.240 nan 0.000 0.454 134 I N 1.310 121.921 120.570 0.068 0.000 2.260 134 I HA -0.010 4.229 4.170 0.116 0.000 0.237 134 I C 2.571 178.776 176.117 0.147 0.000 1.075 134 I CA 1.089 62.448 61.300 0.098 0.000 1.376 134 I CB -0.377 37.663 38.000 0.068 0.000 1.107 134 I HN 0.062 nan 8.210 nan 0.000 0.420 135 D N 1.187 121.676 120.400 0.147 0.000 2.190 135 D HA -0.144 4.566 4.640 0.116 0.000 0.200 135 D C 2.021 178.499 176.300 0.297 0.000 0.992 135 D CA 1.738 55.884 54.000 0.244 0.000 0.854 135 D CB -0.235 40.691 40.800 0.210 0.000 0.936 135 D HN 0.474 nan 8.370 nan 0.000 0.462 136 G N -0.050 108.907 108.800 0.261 0.000 2.473 136 G HA2 -0.153 3.877 3.960 0.116 0.000 0.212 136 G HA3 -0.153 3.877 3.960 0.116 0.000 0.212 136 G C 1.657 176.758 174.900 0.334 0.000 1.211 136 G CA 1.443 46.729 45.100 0.310 0.000 0.813 136 G HN 0.391 nan 8.290 nan 0.000 0.541 137 T N -2.076 112.646 114.554 0.280 0.000 3.040 137 T HA 0.132 4.552 4.350 0.116 0.000 0.252 137 T C 0.926 175.713 174.700 0.144 0.000 1.064 137 T CA 0.584 62.815 62.100 0.219 0.000 1.110 137 T CB -0.050 68.997 68.868 0.297 0.000 0.921 137 T HN 0.257 nan 8.240 nan 0.000 0.480 138 N N 1.651 120.439 118.700 0.148 0.000 2.696 138 N HA 0.267 5.077 4.740 0.116 0.000 0.308 138 N C -1.164 174.405 175.510 0.099 0.000 1.915 138 N CA -0.436 52.672 53.050 0.097 0.000 0.906 138 N CB 1.066 39.613 38.487 0.100 0.000 1.284 138 N HN 0.127 nan 8.380 nan 0.000 0.488 139 T N 1.159 115.775 114.554 0.103 0.000 2.923 139 T HA -0.070 4.350 4.350 0.116 0.000 0.304 139 T C 0.155 174.926 174.700 0.119 0.000 1.044 139 T CA 0.201 62.387 62.100 0.143 0.000 1.141 139 T CB 0.607 69.528 68.868 0.087 0.000 1.023 139 T HN 0.140 nan 8.240 nan 0.000 0.533 140 L N 5.027 126.328 121.223 0.131 0.000 2.292 140 L HA 0.576 4.986 4.340 0.116 0.000 0.284 140 L C -0.622 176.285 176.870 0.061 0.000 1.065 140 L CA -0.185 54.698 54.840 0.070 0.000 0.806 140 L CB 1.033 43.112 42.059 0.034 0.000 1.175 140 L HN 0.458 nan 8.230 nan 0.000 0.431 141 V N 5.310 125.254 119.914 0.051 0.000 2.628 141 V HA 0.480 4.670 4.120 0.116 0.000 0.306 141 V C 0.027 176.140 176.094 0.032 0.000 1.045 141 V CA -0.952 61.377 62.300 0.049 0.000 0.905 141 V CB 1.845 33.700 31.823 0.053 0.000 0.997 141 V HN 0.657 nan 8.190 nan 0.000 0.436 142 R N 3.396 123.902 120.500 0.010 0.000 2.561 142 R HA 0.293 4.702 4.340 0.116 0.000 0.347 142 R C 1.072 177.423 176.300 0.085 0.000 0.916 142 R CA 0.891 57.006 56.100 0.026 0.000 1.063 142 R CB -0.493 29.774 30.300 -0.055 0.000 0.916 142 R HN 1.185 nan 8.270 nan 0.000 0.410 143 G N 1.987 110.852 108.800 0.110 0.000 2.148 143 G HA2 -0.237 3.792 3.960 0.116 0.000 0.157 143 G HA3 -0.237 3.792 3.960 0.116 0.000 0.157 143 G C -0.028 174.927 174.900 0.091 0.000 1.012 143 G CA -0.472 44.703 45.100 0.126 0.000 0.677 143 G HN 0.566 nan 8.290 nan 0.000 0.506 144 Q N 0.053 119.901 119.800 0.079 0.000 2.227 144 Q HA 0.610 5.019 4.340 0.116 0.000 0.245 144 Q C -0.108 175.937 176.000 0.074 0.000 0.926 144 Q CA -0.608 55.233 55.803 0.063 0.000 0.895 144 Q CB 0.650 29.420 28.738 0.053 0.000 1.230 144 Q HN 0.217 nan 8.270 nan 0.000 0.450 145 K N 3.292 123.733 120.400 0.069 0.000 2.291 145 K HA 0.252 4.641 4.320 0.116 0.000 0.242 145 K C -1.180 175.474 176.600 0.089 0.000 1.098 145 K CA -0.301 56.050 56.287 0.106 0.000 1.036 145 K CB 0.469 33.036 32.500 0.112 0.000 1.655 145 K HN 0.278 nan 8.250 nan 0.000 0.432 146 L N 4.722 125.992 121.223 0.077 0.000 2.313 146 L HA 0.405 4.815 4.340 0.116 0.000 0.273 146 L C -2.696 174.205 176.870 0.051 0.000 1.028 146 L CA -2.195 52.681 54.840 0.060 0.000 0.871 146 L CB 0.631 42.724 42.059 0.056 0.000 1.242 146 L HN 0.246 nan 8.230 nan 0.000 0.434 147 P HA 0.332 nan 4.420 nan 0.000 0.281 147 P C -0.656 176.677 177.300 0.055 0.000 1.249 147 P CA -0.230 62.879 63.100 0.015 0.000 0.810 147 P CB 1.045 32.751 31.700 0.009 0.000 1.008 148 I N 2.241 122.832 120.570 0.035 0.000 2.325 148 I HA 0.235 4.474 4.170 0.116 0.000 0.291 148 I C 0.143 176.314 176.117 0.090 0.000 1.019 148 I CA -0.539 60.803 61.300 0.071 0.000 1.302 148 I CB 0.126 38.157 38.000 0.053 0.000 1.401 148 I HN 0.224 nan 8.210 nan 0.000 0.485 149 F N 6.727 126.669 119.950 -0.014 0.000 2.391 149 F HA 0.486 5.082 4.527 0.115 0.000 0.359 149 F C 0.390 176.184 175.800 -0.010 0.000 1.122 149 F CA 0.452 58.442 58.000 -0.018 0.000 1.120 149 F CB 0.992 39.994 39.000 0.003 0.000 1.142 149 F HN 0.461 nan 8.300 nan 0.000 0.483 150 S N 3.509 118.952 115.700 -0.429 0.000 2.880 150 S HA 0.959 5.499 4.470 0.116 0.000 0.308 150 S C -1.294 173.103 174.600 -0.338 0.000 1.195 150 S CA -0.049 57.999 58.200 -0.253 0.000 0.866 150 S CB 1.099 64.223 63.200 -0.127 0.000 1.254 150 S HN 1.024 nan 8.310 nan 0.000 0.571 151 A N 0.766 123.500 122.820 -0.144 0.000 2.568 151 A HA 0.775 5.164 4.320 0.116 0.000 0.291 151 A C -0.396 177.201 177.584 0.021 0.000 1.159 151 A CA -0.050 51.924 52.037 -0.106 0.000 0.679 151 A CB 0.634 19.587 19.000 -0.079 0.000 1.285 151 A HN 1.502 nan 8.150 nan 0.000 0.428 152 S N -0.475 115.234 115.700 0.014 0.000 2.585 152 S HA 0.463 5.002 4.470 0.116 0.000 0.273 152 S C 1.101 175.703 174.600 0.002 0.000 1.339 152 S CA 0.924 59.154 58.200 0.050 0.000 1.028 152 S CB 0.645 63.859 63.200 0.024 0.000 0.906 152 S HN 2.749 nan 8.310 nan 0.000 0.528 153 G N 1.377 110.162 108.800 -0.024 0.000 2.179 153 G HA2 -0.199 3.831 3.960 0.116 0.000 0.257 153 G HA3 -0.199 3.831 3.960 0.116 0.000 0.257 153 G C -0.245 174.532 174.900 -0.206 0.000 1.010 153 G CA 0.523 45.571 45.100 -0.087 0.000 0.736 153 G HN 0.803 nan 8.290 nan 0.000 0.513 154 L N -0.475 120.626 121.223 -0.204 0.000 2.333 154 L HA 0.499 4.908 4.340 0.116 0.000 0.269 154 L C -1.830 174.824 176.870 -0.361 0.000 1.010 154 L CA -2.518 52.147 54.840 -0.292 0.000 0.818 154 L CB 2.312 44.326 42.059 -0.075 0.000 1.306 154 L HN -0.168 nan 8.230 nan 0.000 0.430 155 P HA 0.092 nan 4.420 nan 0.000 0.235 155 P C 0.126 177.371 177.300 -0.091 0.000 1.725 155 P CA -0.046 62.951 63.100 -0.172 0.000 0.894 155 P CB -0.371 31.353 31.700 0.040 0.000 1.704 156 H N -1.975 117.112 119.070 0.028 0.000 2.326 156 H HA -0.066 4.560 4.556 0.115 0.000 0.301 156 H C 1.630 177.020 175.328 0.104 0.000 1.081 156 H CA 1.185 57.267 56.048 0.058 0.000 1.334 156 H CB -1.258 28.515 29.762 0.017 0.000 1.385 156 H HN -0.010 nan 8.280 nan 0.000 0.504 157 N N 0.879 119.640 118.700 0.102 0.000 2.094 157 N HA -0.158 4.651 4.740 0.116 0.000 0.191 157 N C 1.694 177.295 175.510 0.152 0.000 1.023 157 N CA 1.634 54.817 53.050 0.221 0.000 0.857 157 N CB -0.194 38.427 38.487 0.224 0.000 1.013 157 N HN 0.730 nan 8.380 nan 0.000 0.426 158 E N 0.336 120.562 120.200 0.043 0.000 2.347 158 E HA -0.053 4.367 4.350 0.116 0.000 0.196 158 E C 1.966 178.804 176.600 0.396 0.000 1.008 158 E CA 0.407 56.877 56.400 0.117 0.000 0.852 158 E CB -0.249 29.226 29.700 -0.375 0.000 0.783 158 E HN 0.460 nan 8.360 nan 0.000 0.505 159 I N 1.566 122.336 120.570 0.333 0.000 2.277 159 I HA -0.145 4.095 4.170 0.116 0.000 0.243 159 I C 2.643 178.933 176.117 0.288 0.000 1.094 159 I CA 0.904 62.401 61.300 0.327 0.000 1.393 159 I CB -0.361 37.751 38.000 0.187 0.000 1.078 159 I HN 0.061 nan 8.210 nan 0.000 0.417 160 A N 1.149 124.139 122.820 0.283 0.000 1.908 160 A HA -0.183 4.206 4.320 0.116 0.000 0.218 160 A C 2.274 180.110 177.584 0.419 0.000 1.181 160 A CA 1.310 53.542 52.037 0.325 0.000 0.627 160 A CB -0.729 18.465 19.000 0.323 0.000 0.818 160 A HN 0.296 nan 8.150 nan 0.000 0.445 161 L N -0.245 121.175 121.223 0.329 0.000 2.013 161 L HA -0.242 4.167 4.340 0.116 0.000 0.212 161 L C 2.663 179.541 176.870 0.013 0.000 1.073 161 L CA 2.497 57.386 54.840 0.082 0.000 0.753 161 L CB -1.390 40.739 42.059 0.116 0.000 0.890 161 L HN 0.653 nan 8.230 nan 0.000 0.432 162 Q N -0.772 119.149 119.800 0.203 0.000 2.119 162 Q HA -0.199 4.211 4.340 0.116 0.000 0.201 162 Q C 2.317 178.341 176.000 0.040 0.000 0.972 162 Q CA 1.318 57.169 55.803 0.079 0.000 0.847 162 Q CB 0.067 28.998 28.738 0.322 0.000 0.903 162 Q HN 0.415 nan 8.270 nan 0.000 0.433 163 I N 0.396 121.036 120.570 0.117 0.000 2.202 163 I HA -0.259 3.981 4.170 0.116 0.000 0.242 163 I C 2.289 178.474 176.117 0.114 0.000 1.091 163 I CA 1.251 62.618 61.300 0.112 0.000 1.368 163 I CB -0.354 37.734 38.000 0.148 0.000 1.058 163 I HN 0.238 nan 8.210 nan 0.000 0.410 164 A N 1.175 124.080 122.820 0.142 0.000 1.908 164 A HA -0.242 4.147 4.320 0.116 0.000 0.218 164 A C 2.350 179.924 177.584 -0.016 0.000 1.181 164 A CA 2.156 54.282 52.037 0.149 0.000 0.627 164 A CB -0.680 18.446 19.000 0.211 0.000 0.818 164 A HN 0.559 nan 8.150 nan 0.000 0.445 165 R N -1.205 119.186 120.500 -0.182 0.000 2.246 165 R HA 0.128 4.537 4.340 0.116 0.000 0.199 165 R C 1.410 177.644 176.300 -0.109 0.000 0.984 165 R CA 1.035 57.006 56.100 -0.215 0.000 1.015 165 R CB -0.166 29.908 30.300 -0.377 0.000 0.930 165 R HN 0.559 nan 8.270 nan 0.000 0.475 166 Q N 0.641 120.402 119.800 -0.066 0.000 2.281 166 Q HA 0.312 4.721 4.340 0.116 0.000 0.215 166 Q C -0.017 175.966 176.000 -0.028 0.000 0.867 166 Q CA -0.034 55.738 55.803 -0.052 0.000 0.940 166 Q CB 1.348 30.052 28.738 -0.056 0.000 1.111 166 Q HN 0.337 nan 8.270 nan 0.000 0.513 167 A N 1.460 124.300 122.820 0.033 0.000 2.401 167 A HA 0.477 4.867 4.320 0.116 0.000 0.259 167 A C 0.111 177.586 177.584 -0.182 0.000 1.103 167 A CA 0.010 52.047 52.037 -0.000 0.000 0.789 167 A CB 0.368 19.496 19.000 0.214 0.000 1.035 167 A HN 0.228 nan 8.150 nan 0.000 0.491 168 S N -0.320 115.039 115.700 -0.568 0.000 2.615 168 S HA 0.603 5.142 4.470 0.116 0.000 0.269 168 S C -0.792 173.291 174.600 -0.862 0.000 1.161 168 S CA -0.081 57.642 58.200 -0.796 0.000 0.817 168 S CB 1.159 64.176 63.200 -0.306 0.000 1.131 168 S HN 1.849 nan 8.310 nan 0.000 0.467 169 V N -1.691 117.824 119.914 -0.665 0.000 2.266 169 V HA 0.544 4.733 4.120 0.116 0.000 0.266 169 V C -3.142 172.852 176.094 -0.168 0.000 1.036 169 V CA -2.037 60.002 62.300 -0.436 0.000 0.828 169 V CB -0.326 31.295 31.823 -0.336 0.000 1.081 169 V HN 0.667 nan 8.190 nan 0.000 0.449 170 P HA 0.362 nan 4.420 nan 0.000 0.261 170 P C 1.219 178.556 177.300 0.060 0.000 1.203 170 P CA 1.858 64.974 63.100 0.027 0.000 0.767 170 P CB 0.744 32.515 31.700 0.117 0.000 0.785 171 G N 2.327 111.155 108.800 0.047 0.000 2.475 171 G HA2 -0.245 3.784 3.960 0.116 0.000 0.209 171 G HA3 -0.245 3.784 3.960 0.116 0.000 0.209 171 G C 0.610 175.548 174.900 0.063 0.000 1.127 171 G CA -0.109 45.026 45.100 0.058 0.000 0.681 171 G HN 0.602 nan 8.290 nan 0.000 0.517 172 S N 2.109 117.851 115.700 0.071 0.000 2.573 172 S HA 0.262 4.802 4.470 0.116 0.000 0.297 172 S C 1.662 176.335 174.600 0.120 0.000 1.280 172 S CA 0.638 58.910 58.200 0.120 0.000 1.061 172 S CB 0.762 64.068 63.200 0.177 0.000 0.812 172 S HN 0.487 nan 8.310 nan 0.000 0.500 173 E N 2.063 122.331 120.200 0.114 0.000 2.153 173 E HA -0.070 4.349 4.350 0.116 0.000 0.194 173 E C 0.488 177.134 176.600 0.075 0.000 0.988 173 E CA 0.602 57.048 56.400 0.077 0.000 0.811 173 E CB -0.284 29.450 29.700 0.057 0.000 0.746 173 E HN 0.424 nan 8.360 nan 0.000 0.466 174 S N 0.946 116.706 115.700 0.100 0.000 2.601 174 S HA 0.445 4.985 4.470 0.116 0.000 0.271 174 S C 0.252 174.922 174.600 0.116 0.000 1.305 174 S CA -0.372 57.857 58.200 0.049 0.000 1.022 174 S CB 1.436 64.564 63.200 -0.119 0.000 0.940 174 S HN 0.380 nan 8.310 nan 0.000 0.525 175 A N 1.589 124.455 122.820 0.077 0.000 2.386 175 A HA 0.529 4.918 4.320 0.116 0.000 0.246 175 A C -0.554 177.156 177.584 0.211 0.000 1.089 175 A CA -0.031 52.075 52.037 0.115 0.000 0.790 175 A CB -0.089 18.942 19.000 0.052 0.000 1.042 175 A HN 0.679 nan 8.150 nan 0.000 0.497 176 F N 0.226 120.208 119.950 0.053 0.000 2.507 176 F HA 0.632 5.229 4.527 0.117 0.000 0.325 176 F C 0.083 175.920 175.800 0.061 0.000 1.116 176 F CA -0.218 57.826 58.000 0.073 0.000 0.930 176 F CB 1.542 40.582 39.000 0.067 0.000 1.146 176 F HN 0.787 nan 8.300 nan 0.000 0.447 177 A N 4.404 126.837 122.820 -0.644 0.000 2.423 177 A HA 0.886 5.276 4.320 0.116 0.000 0.304 177 A C -1.880 175.345 177.584 -0.599 0.000 1.104 177 A CA -0.745 51.034 52.037 -0.430 0.000 0.757 177 A CB 1.783 20.670 19.000 -0.188 0.000 1.313 177 A HN 0.587 nan 8.150 nan 0.000 0.423 178 V N 0.961 120.746 119.914 -0.215 0.000 2.588 178 V HA 0.469 4.658 4.120 0.116 0.000 0.304 178 V C -0.759 175.395 176.094 0.100 0.000 1.042 178 V CA -0.515 61.758 62.300 -0.044 0.000 0.877 178 V CB 1.729 33.630 31.823 0.130 0.000 0.996 178 V HN 0.654 nan 8.190 nan 0.000 0.425 179 V N 5.305 125.298 119.914 0.131 0.000 2.334 179 V HA 0.418 4.608 4.120 0.116 0.000 0.281 179 V C -0.640 175.615 176.094 0.269 0.000 1.016 179 V CA -0.384 62.044 62.300 0.212 0.000 0.832 179 V CB 1.211 33.151 31.823 0.195 0.000 0.999 179 V HN 0.715 nan 8.190 nan 0.000 0.439 180 F N 4.424 124.483 119.950 0.181 0.000 2.385 180 F HA 0.733 5.329 4.527 0.115 0.000 0.360 180 F C 0.435 176.372 175.800 0.229 0.000 1.122 180 F CA -0.381 57.739 58.000 0.200 0.000 1.090 180 F CB 0.994 40.110 39.000 0.192 0.000 1.150 180 F HN 0.526 nan 8.300 nan 0.000 0.472 181 A N 5.035 127.878 122.820 0.039 0.000 2.304 181 A HA 0.847 5.236 4.320 0.116 0.000 0.314 181 A C -1.057 176.562 177.584 0.058 0.000 1.187 181 A CA -0.411 51.701 52.037 0.125 0.000 0.810 181 A CB 0.634 19.629 19.000 -0.007 0.000 1.183 181 A HN 0.938 nan 8.150 nan 0.000 0.487 182 A N 3.170 126.107 122.820 0.195 0.000 2.337 182 A HA 0.855 5.244 4.320 0.116 0.000 0.329 182 A C -0.384 177.250 177.584 0.083 0.000 1.146 182 A CA -0.447 51.683 52.037 0.156 0.000 0.800 182 A CB 0.656 19.763 19.000 0.178 0.000 1.220 182 A HN 0.836 nan 8.150 nan 0.000 0.472 183 M N 1.561 121.194 119.600 0.056 0.000 2.326 183 M HA 0.511 5.060 4.480 0.116 0.000 0.292 183 M C 0.677 176.992 176.300 0.024 0.000 1.081 183 M CA 0.131 55.459 55.300 0.047 0.000 0.919 183 M CB 2.166 34.811 32.600 0.075 0.000 1.634 183 M HN 1.471 nan 8.290 nan 0.000 0.451 184 G N 2.803 111.607 108.800 0.007 0.000 2.273 184 G HA2 -0.225 3.805 3.960 0.116 0.000 0.280 184 G HA3 -0.225 3.805 3.960 0.116 0.000 0.280 184 G C -0.315 174.572 174.900 -0.022 0.000 1.047 184 G CA 0.434 45.528 45.100 -0.010 0.000 0.869 184 G HN 0.853 nan 8.290 nan 0.000 0.502 185 I N -1.055 119.490 120.570 -0.042 0.000 2.385 185 I HA 0.748 4.987 4.170 0.116 0.000 0.294 185 I C 0.839 176.909 176.117 -0.078 0.000 0.988 185 I CA -0.451 60.800 61.300 -0.082 0.000 1.265 185 I CB 1.381 39.272 38.000 -0.182 0.000 1.388 185 I HN 0.224 nan 8.210 nan 0.000 0.480 186 T N 1.098 115.612 114.554 -0.067 0.000 2.868 186 T HA 0.207 4.626 4.350 0.116 0.000 0.292 186 T C 0.901 175.573 174.700 -0.046 0.000 1.028 186 T CA -0.430 61.643 62.100 -0.044 0.000 1.059 186 T CB 0.791 69.643 68.868 -0.026 0.000 0.991 186 T HN 0.715 nan 8.240 nan 0.000 0.531 187 N N 1.181 119.867 118.700 -0.023 0.000 2.061 187 N HA -0.167 4.642 4.740 0.116 0.000 0.193 187 N C 1.806 177.323 175.510 0.011 0.000 1.030 187 N CA 1.779 54.823 53.050 -0.010 0.000 0.856 187 N CB -0.130 38.357 38.487 0.000 0.000 1.023 187 N HN 0.739 nan 8.380 nan 0.000 0.424 188 E N 0.622 120.836 120.200 0.023 0.000 2.058 188 E HA -0.203 4.217 4.350 0.116 0.000 0.194 188 E C 0.955 177.619 176.600 0.106 0.000 0.997 188 E CA 1.264 57.699 56.400 0.058 0.000 0.801 188 E CB -0.070 29.660 29.700 0.050 0.000 0.746 188 E HN 0.573 nan 8.360 nan 0.000 0.450 189 E N -0.141 120.097 120.200 0.064 0.000 2.368 189 E HA 0.223 4.642 4.350 0.116 0.000 0.188 189 E C 0.790 177.364 176.600 -0.044 0.000 1.061 189 E CA 0.354 56.810 56.400 0.094 0.000 0.933 189 E CB 0.740 30.431 29.700 -0.015 0.000 1.091 189 E HN 0.182 nan 8.360 nan 0.000 0.458 190 A N 0.145 122.938 122.820 -0.046 0.000 2.014 190 A HA 0.040 4.430 4.320 0.116 0.000 0.210 190 A C 2.076 179.694 177.584 0.058 0.000 1.188 190 A CA 0.294 52.251 52.037 -0.133 0.000 0.731 190 A CB -0.009 18.928 19.000 -0.104 0.000 0.858 190 A HN 0.179 nan 8.150 nan 0.000 0.464 191 Q N -1.401 118.471 119.800 0.120 0.000 2.172 191 Q HA -0.087 4.322 4.340 0.116 0.000 0.200 191 Q C 1.581 177.728 176.000 0.244 0.000 0.964 191 Q CA 1.466 57.356 55.803 0.145 0.000 0.855 191 Q CB -0.598 28.202 28.738 0.102 0.000 0.918 191 Q HN 0.742 nan 8.270 nan 0.000 0.444 192 Y N -0.372 120.055 120.300 0.211 0.000 2.040 192 Y HA -0.360 4.259 4.550 0.115 0.000 0.275 192 Y C 1.576 177.715 175.900 0.398 0.000 1.171 192 Y CA 2.293 60.581 58.100 0.313 0.000 1.123 192 Y CB -0.350 38.364 38.460 0.423 0.000 0.963 192 Y HN 0.191 nan 8.280 nan 0.000 0.493 193 F N -1.222 118.949 119.950 0.368 0.000 2.102 193 F HA -0.332 4.265 4.527 0.116 0.000 0.298 193 F C 2.508 178.426 175.800 0.197 0.000 1.105 193 F CA 0.741 58.912 58.000 0.284 0.000 1.239 193 F CB -0.421 38.695 39.000 0.194 0.000 0.991 193 F HN 0.083 nan 8.300 nan 0.000 0.474 194 M N -0.206 119.586 119.600 0.321 0.000 2.082 194 M HA -0.255 4.294 4.480 0.116 0.000 0.258 194 M C 2.477 178.852 176.300 0.125 0.000 1.069 194 M CA 1.641 57.036 55.300 0.158 0.000 1.102 194 M CB -1.284 31.373 32.600 0.095 0.000 1.336 194 M HN 0.165 nan 8.290 nan 0.000 0.404 195 S N 0.076 115.837 115.700 0.102 0.000 2.345 195 S HA -0.170 4.369 4.470 0.116 0.000 0.220 195 S C 1.740 176.334 174.600 -0.009 0.000 1.031 195 S CA 1.575 59.790 58.200 0.026 0.000 0.996 195 S CB -0.319 62.873 63.200 -0.014 0.000 0.882 195 S HN 0.452 nan 8.310 nan 0.000 0.445 196 D N -0.382 119.999 120.400 -0.031 0.000 2.104 196 D HA -0.140 4.570 4.640 0.116 0.000 0.194 196 D C 1.783 177.988 176.300 -0.159 0.000 0.994 196 D CA 1.247 55.153 54.000 -0.158 0.000 0.830 196 D CB -0.284 40.386 40.800 -0.217 0.000 0.959 196 D HN 0.462 nan 8.370 nan 0.000 0.452 197 F N 1.262 121.127 119.950 -0.142 0.000 2.216 197 F HA -0.100 4.497 4.527 0.116 0.000 0.300 197 F C 2.615 178.355 175.800 -0.101 0.000 1.085 197 F CA 1.199 59.119 58.000 -0.135 0.000 1.326 197 F CB 0.071 38.999 39.000 -0.119 0.000 1.027 197 F HN 0.032 nan 8.300 nan 0.000 0.497 198 E N -0.401 119.856 120.200 0.094 0.000 2.102 198 E HA -0.087 4.332 4.350 0.116 0.000 0.190 198 E C 1.677 178.263 176.600 -0.022 0.000 0.971 198 E CA 0.536 56.957 56.400 0.034 0.000 0.821 198 E CB -0.064 29.653 29.700 0.028 0.000 0.777 198 E HN 0.291 nan 8.360 nan 0.000 0.460 199 K N 0.726 121.095 120.400 -0.052 0.000 2.525 199 K HA -0.006 4.383 4.320 0.116 0.000 0.192 199 K C 1.510 178.039 176.600 -0.118 0.000 1.029 199 K CA 1.059 57.298 56.287 -0.080 0.000 1.029 199 K CB 0.230 32.678 32.500 -0.087 0.000 0.814 199 K HN 0.217 nan 8.250 nan 0.000 0.503 200 T N -4.299 110.172 114.554 -0.139 0.000 3.000 200 T HA 0.189 4.608 4.350 0.116 0.000 0.248 200 T C 1.529 176.158 174.700 -0.118 0.000 1.034 200 T CA 0.519 62.516 62.100 -0.172 0.000 1.060 200 T CB 0.594 69.298 68.868 -0.273 0.000 0.983 200 T HN 0.246 nan 8.240 nan 0.000 0.482 201 G N 1.361 110.114 108.800 -0.077 0.000 2.195 201 G HA2 -0.159 3.871 3.960 0.116 0.000 0.246 201 G HA3 -0.159 3.871 3.960 0.116 0.000 0.246 201 G C 0.918 175.806 174.900 -0.020 0.000 0.984 201 G CA -0.060 45.016 45.100 -0.040 0.000 0.633 201 G HN 1.180 nan 8.290 nan 0.000 0.525 202 A N 0.117 122.910 122.820 -0.045 0.000 2.291 202 A HA 0.609 4.998 4.320 0.116 0.000 0.220 202 A C 1.998 179.642 177.584 0.101 0.000 1.262 202 A CA 1.256 53.286 52.037 -0.011 0.000 0.867 202 A CB -0.195 18.747 19.000 -0.097 0.000 0.888 202 A HN 0.674 nan 8.150 nan 0.000 0.487 203 L N -0.104 121.197 121.223 0.129 0.000 2.156 203 L HA 0.018 4.428 4.340 0.116 0.000 0.208 203 L C 1.428 178.348 176.870 0.084 0.000 1.095 203 L CA 1.640 56.583 54.840 0.171 0.000 0.770 203 L CB -0.994 41.135 42.059 0.116 0.000 0.914 203 L HN 0.505 nan 8.230 nan 0.000 0.439 204 E N -0.028 120.204 120.200 0.052 0.000 2.405 204 E HA -0.104 4.315 4.350 0.116 0.000 0.194 204 E C 0.938 177.558 176.600 0.032 0.000 1.149 204 E CA 0.030 56.447 56.400 0.028 0.000 0.933 204 E CB 0.017 29.727 29.700 0.017 0.000 1.028 204 E HN 0.510 nan 8.360 nan 0.000 0.487 205 R N -1.911 118.620 120.500 0.050 0.000 2.468 205 R HA 0.377 4.787 4.340 0.116 0.000 0.352 205 R C -0.293 176.033 176.300 0.043 0.000 0.858 205 R CA -0.208 55.917 56.100 0.042 0.000 1.108 205 R CB 0.527 30.869 30.300 0.070 0.000 1.741 205 R HN 0.002 nan 8.270 nan 0.000 0.504 206 A N 1.257 124.123 122.820 0.076 0.000 2.359 206 A HA 0.625 5.014 4.320 0.116 0.000 0.303 206 A C -0.659 176.936 177.584 0.017 0.000 1.066 206 A CA -0.626 51.476 52.037 0.108 0.000 0.730 206 A CB 1.894 21.075 19.000 0.303 0.000 1.211 206 A HN 0.058 nan 8.150 nan 0.000 0.439 207 V N 2.823 122.743 119.914 0.010 0.000 2.432 207 V HA 0.414 4.604 4.120 0.116 0.000 0.275 207 V C -0.136 175.892 176.094 -0.110 0.000 1.043 207 V CA -0.404 61.842 62.300 -0.090 0.000 0.925 207 V CB 1.187 32.985 31.823 -0.041 0.000 0.985 207 V HN 0.590 nan 8.190 nan 0.000 0.466 208 V N 5.762 125.499 119.914 -0.295 0.000 2.378 208 V HA 0.485 4.675 4.120 0.116 0.000 0.288 208 V C -0.572 175.352 176.094 -0.284 0.000 1.016 208 V CA -0.448 61.713 62.300 -0.232 0.000 0.840 208 V CB 1.149 32.686 31.823 -0.477 0.000 0.994 208 V HN 0.652 nan 8.190 nan 0.000 0.431 209 F N 5.325 125.299 119.950 0.039 0.000 2.415 209 F HA 0.625 5.221 4.527 0.115 0.000 0.348 209 F C -0.146 175.689 175.800 0.058 0.000 1.119 209 F CA -0.731 57.288 58.000 0.031 0.000 1.069 209 F CB 1.417 40.433 39.000 0.026 0.000 1.124 209 F HN 0.136 nan 8.300 nan 0.000 0.472 210 L N 3.822 125.145 121.223 0.166 0.000 2.362 210 L HA 0.402 4.811 4.340 0.116 0.000 0.275 210 L C -0.587 176.330 176.870 0.078 0.000 0.998 210 L CA -0.606 54.292 54.840 0.096 0.000 0.820 210 L CB 1.620 43.689 42.059 0.016 0.000 1.270 210 L HN 0.659 nan 8.230 nan 0.000 0.415 211 N N 3.716 122.449 118.700 0.054 0.000 2.448 211 N HA 0.299 5.108 4.740 0.116 0.000 0.279 211 N C -1.092 174.420 175.510 0.002 0.000 1.025 211 N CA -0.574 52.497 53.050 0.035 0.000 0.898 211 N CB 1.785 40.300 38.487 0.047 0.000 1.303 211 N HN 0.401 nan 8.380 nan 0.000 0.495 212 L N 2.494 123.714 121.223 -0.006 0.000 2.452 212 L HA 0.158 4.567 4.340 0.116 0.000 0.267 212 L C 1.936 178.796 176.870 -0.016 0.000 1.188 212 L CA 0.321 55.150 54.840 -0.019 0.000 0.821 212 L CB 0.738 42.788 42.059 -0.016 0.000 1.102 212 L HN 0.673 nan 8.230 nan 0.000 0.470 213 A N 2.379 125.185 122.820 -0.023 0.000 1.940 213 A HA -0.173 4.216 4.320 0.116 0.000 0.219 213 A C 1.416 178.989 177.584 -0.019 0.000 1.176 213 A CA 1.612 53.635 52.037 -0.023 0.000 0.631 213 A CB -0.354 18.630 19.000 -0.027 0.000 0.814 213 A HN 0.846 nan 8.150 nan 0.000 0.446 214 D N 0.490 120.881 120.400 -0.015 0.000 2.347 214 D HA -0.009 4.700 4.640 0.116 0.000 0.215 214 D C -0.334 175.963 176.300 -0.006 0.000 0.976 214 D CA 0.279 54.273 54.000 -0.010 0.000 0.884 214 D CB -0.370 40.425 40.800 -0.008 0.000 0.915 214 D HN 0.303 nan 8.370 nan 0.000 0.526 215 D N 1.672 122.069 120.400 -0.005 0.000 2.372 215 D HA 0.153 4.863 4.640 0.116 0.000 0.243 215 D C -2.151 174.149 176.300 0.000 0.000 1.121 215 D CA -1.474 52.526 54.000 0.001 0.000 0.898 215 D CB 0.418 41.222 40.800 0.007 0.000 1.202 215 D HN -0.089 nan 8.370 nan 0.000 0.428 216 P HA -0.060 nan 4.420 nan 0.000 0.263 216 P C 0.038 177.338 177.300 -0.000 0.000 1.168 216 P CA 0.133 63.235 63.100 0.004 0.000 0.759 216 P CB 0.557 32.263 31.700 0.010 0.000 0.782 217 A N 3.582 126.396 122.820 -0.009 0.000 1.930 217 A HA -0.139 4.251 4.320 0.116 0.000 0.217 217 A C 1.902 179.473 177.584 -0.021 0.000 1.175 217 A CA 1.706 53.729 52.037 -0.024 0.000 0.627 217 A CB -1.236 17.745 19.000 -0.031 0.000 0.815 217 A HN 0.423 nan 8.150 nan 0.000 0.443 218 V N 0.049 119.961 119.914 -0.004 0.000 2.515 218 V HA -0.221 3.968 4.120 0.116 0.000 0.250 218 V C 2.185 178.325 176.094 0.078 0.000 1.058 218 V CA 1.932 64.248 62.300 0.027 0.000 1.064 218 V CB -0.895 30.933 31.823 0.009 0.000 0.675 218 V HN 0.593 nan 8.190 nan 0.000 0.461 219 E N 0.037 120.266 120.200 0.048 0.000 2.204 219 E HA -0.201 4.218 4.350 0.116 0.000 0.194 219 E C 2.404 179.027 176.600 0.038 0.000 0.989 219 E CA 0.775 57.205 56.400 0.049 0.000 0.824 219 E CB -0.080 29.642 29.700 0.038 0.000 0.756 219 E HN 0.504 nan 8.360 nan 0.000 0.477 220 R N 0.694 121.208 120.500 0.022 0.000 2.062 220 R HA -0.101 4.308 4.340 0.116 0.000 0.229 220 R C 2.238 178.560 176.300 0.038 0.000 1.128 220 R CA 0.904 57.015 56.100 0.019 0.000 0.960 220 R CB 0.018 30.309 30.300 -0.016 0.000 0.855 220 R HN 0.080 nan 8.270 nan 0.000 0.432 221 I N 0.551 121.118 120.570 -0.005 0.000 2.264 221 I HA -0.215 4.025 4.170 0.116 0.000 0.248 221 I C 2.381 178.569 176.117 0.119 0.000 1.111 221 I CA 1.111 62.424 61.300 0.022 0.000 1.382 221 I CB -1.041 36.987 38.000 0.047 0.000 1.060 221 I HN 0.145 nan 8.210 nan 0.000 0.418 222 V N 0.733 120.644 119.914 -0.005 0.000 2.871 222 V HA -0.168 4.022 4.120 0.116 0.000 0.256 222 V C 2.354 178.306 176.094 -0.235 0.000 1.082 222 V CA 1.721 63.822 62.300 -0.331 0.000 1.105 222 V CB -0.442 31.212 31.823 -0.281 0.000 0.713 222 V HN 0.433 nan 8.190 nan 0.000 0.473 223 T N 2.120 116.612 114.554 -0.104 0.000 2.597 223 T HA -0.143 4.277 4.350 0.116 0.000 0.267 223 T C -0.122 174.404 174.700 -0.290 0.000 1.053 223 T CA 2.200 64.211 62.100 -0.148 0.000 1.165 223 T CB -1.658 67.194 68.868 -0.026 0.000 0.863 223 T HN 0.560 nan 8.240 nan 0.000 0.427 224 P HA -0.038 nan 4.420 nan 0.000 0.218 224 P C 1.349 178.489 177.300 -0.265 0.000 1.149 224 P CA 1.192 64.154 63.100 -0.229 0.000 0.817 224 P CB -0.091 31.494 31.700 -0.193 0.000 0.785 225 R N -1.149 119.188 120.500 -0.272 0.000 2.115 225 R HA 0.060 4.470 4.340 0.116 0.000 0.230 225 R C 2.544 178.670 176.300 -0.290 0.000 1.111 225 R CA 1.096 57.028 56.100 -0.279 0.000 0.976 225 R CB -0.486 29.585 30.300 -0.382 0.000 0.870 225 R HN 0.150 nan 8.270 nan 0.000 0.445 226 M N -0.316 119.057 119.600 -0.378 0.000 2.254 226 M HA -0.018 4.532 4.480 0.116 0.000 0.265 226 M C 2.295 178.206 176.300 -0.649 0.000 1.066 226 M CA 1.194 56.242 55.300 -0.421 0.000 1.123 226 M CB -0.524 31.824 32.600 -0.421 0.000 1.388 226 M HN 0.189 nan 8.290 nan 0.000 0.425 227 A N 0.353 122.674 122.820 -0.832 0.000 1.872 227 A HA -0.078 4.312 4.320 0.116 0.000 0.214 227 A C 2.210 179.677 177.584 -0.195 0.000 1.187 227 A CA 1.063 52.695 52.037 -0.676 0.000 0.614 227 A CB -0.803 17.897 19.000 -0.500 0.000 0.826 227 A HN 0.418 nan 8.150 nan 0.000 0.442 228 L N -0.517 120.614 121.223 -0.155 0.000 2.017 228 L HA -0.162 4.248 4.340 0.116 0.000 0.208 228 L C 2.811 179.685 176.870 0.008 0.000 1.073 228 L CA 1.824 56.642 54.840 -0.036 0.000 0.745 228 L CB -0.850 41.191 42.059 -0.030 0.000 0.894 228 L HN 0.352 nan 8.230 nan 0.000 0.432 229 T N -0.166 114.372 114.554 -0.027 0.000 2.746 229 T HA -0.197 4.222 4.350 0.116 0.000 0.267 229 T C 2.015 176.768 174.700 0.088 0.000 1.039 229 T CA 1.276 63.386 62.100 0.017 0.000 1.142 229 T CB -0.339 68.515 68.868 -0.023 0.000 0.866 229 T HN 0.446 nan 8.240 nan 0.000 0.444 230 A N 1.462 124.340 122.820 0.098 0.000 1.940 230 A HA 0.094 4.483 4.320 0.116 0.000 0.219 230 A C 2.624 180.337 177.584 0.215 0.000 1.176 230 A CA 1.912 54.069 52.037 0.200 0.000 0.631 230 A CB -1.040 18.145 19.000 0.308 0.000 0.814 230 A HN 0.531 nan 8.150 nan 0.000 0.446 231 A N -0.581 122.325 122.820 0.144 0.000 1.929 231 A HA -0.083 4.307 4.320 0.116 0.000 0.216 231 A C 1.922 179.562 177.584 0.092 0.000 1.176 231 A CA 1.403 53.505 52.037 0.109 0.000 0.628 231 A CB -0.431 18.620 19.000 0.085 0.000 0.816 231 A HN 0.614 nan 8.150 nan 0.000 0.444 232 E N -1.373 118.879 120.200 0.087 0.000 2.051 232 E HA -0.232 4.187 4.350 0.116 0.000 0.192 232 E C 1.863 178.518 176.600 0.093 0.000 0.991 232 E CA 1.555 57.971 56.400 0.026 0.000 0.799 232 E CB -0.355 29.340 29.700 -0.008 0.000 0.748 232 E HN 0.773 nan 8.360 nan 0.000 0.449 233 Y N 1.488 121.815 120.300 0.046 0.000 2.128 233 Y HA -0.247 4.372 4.550 0.116 0.000 0.284 233 Y C 1.946 177.925 175.900 0.131 0.000 1.154 233 Y CA 1.517 59.673 58.100 0.093 0.000 1.149 233 Y CB -0.322 38.193 38.460 0.091 0.000 0.976 233 Y HN -0.041 nan 8.280 nan 0.000 0.505 234 L N -0.455 120.779 121.223 0.018 0.000 2.056 234 L HA -0.175 4.234 4.340 0.116 0.000 0.207 234 L C 2.765 179.597 176.870 -0.064 0.000 1.078 234 L CA 1.189 55.991 54.840 -0.062 0.000 0.749 234 L CB -0.896 41.181 42.059 0.030 0.000 0.901 234 L HN 0.364 nan 8.230 nan 0.000 0.433 235 A N -1.302 121.503 122.820 -0.025 0.000 1.969 235 A HA -0.249 4.140 4.320 0.116 0.000 0.218 235 A C 2.063 179.627 177.584 -0.035 0.000 1.169 235 A CA 1.429 53.446 52.037 -0.033 0.000 0.635 235 A CB -0.536 18.461 19.000 -0.005 0.000 0.810 235 A HN 0.482 nan 8.150 nan 0.000 0.445 236 Y N -0.042 120.154 120.300 -0.174 0.000 2.266 236 Y HA 0.145 4.764 4.550 0.115 0.000 0.294 236 Y C 1.898 177.667 175.900 -0.219 0.000 1.127 236 Y CA 1.552 59.542 58.100 -0.183 0.000 1.140 236 Y CB 0.126 38.480 38.460 -0.178 0.000 1.071 236 Y HN 0.348 nan 8.280 nan 0.000 0.525 237 E N -1.352 118.649 120.200 -0.331 0.000 2.479 237 E HA -0.000 4.419 4.350 0.116 0.000 0.193 237 E C 0.035 176.151 176.600 -0.808 0.000 1.049 237 E CA 0.361 56.415 56.400 -0.577 0.000 0.870 237 E CB 0.140 29.544 29.700 -0.494 0.000 0.944 237 E HN 0.622 nan 8.360 nan 0.000 0.492 238 H N -1.435 117.430 119.070 -0.341 0.000 2.865 238 H HA 0.212 4.838 4.556 0.116 0.000 0.247 238 H C 0.661 175.870 175.328 -0.199 0.000 1.181 238 H CA 0.105 56.001 56.048 -0.253 0.000 0.975 238 H CB 1.328 30.938 29.762 -0.252 0.000 1.899 238 H HN 0.170 nan 8.280 nan 0.000 0.651 239 G N 2.255 110.963 108.800 -0.153 0.000 2.416 239 G HA2 -0.356 3.673 3.960 0.116 0.000 0.301 239 G HA3 -0.356 3.673 3.960 0.116 0.000 0.301 239 G C 0.360 175.157 174.900 -0.172 0.000 0.985 239 G CA 1.098 46.103 45.100 -0.158 0.000 0.934 239 G HN 0.509 nan 8.290 nan 0.000 0.513 240 M N -1.129 118.384 119.600 -0.145 0.000 2.508 240 M HA 0.623 5.172 4.480 0.116 0.000 0.327 240 M C -0.141 176.068 176.300 -0.153 0.000 1.160 240 M CA -1.162 54.048 55.300 -0.151 0.000 0.980 240 M CB 1.462 34.031 32.600 -0.051 0.000 1.693 240 M HN 0.097 nan 8.290 nan 0.000 0.452 241 H N 2.296 121.426 119.070 0.100 0.000 2.899 241 H HA 0.399 5.025 4.556 0.116 0.000 0.303 241 H C -0.775 174.551 175.328 -0.003 0.000 1.042 241 H CA -0.170 55.959 56.048 0.134 0.000 1.479 241 H CB 0.636 30.561 29.762 0.271 0.000 1.493 241 H HN 0.542 nan 8.280 nan 0.000 0.534 242 V N 5.428 125.376 119.914 0.057 0.000 2.540 242 V HA 0.133 4.323 4.120 0.116 0.000 0.302 242 V C -0.077 175.990 176.094 -0.044 0.000 1.035 242 V CA -0.894 61.330 62.300 -0.127 0.000 0.873 242 V CB 2.139 33.931 31.823 -0.053 0.000 0.992 242 V HN 0.417 nan 8.190 nan 0.000 0.428 243 L N 6.490 127.625 121.223 -0.147 0.000 2.287 243 L HA 0.691 5.100 4.340 0.116 0.000 0.287 243 L C -0.430 176.468 176.870 0.048 0.000 1.022 243 L CA 0.080 54.943 54.840 0.037 0.000 0.814 243 L CB 1.561 43.725 42.059 0.174 0.000 1.217 243 L HN 0.496 nan 8.230 nan 0.000 0.420 244 V N 6.362 126.315 119.914 0.066 0.000 2.394 244 V HA 0.459 4.648 4.120 0.116 0.000 0.282 244 V C -0.110 175.992 176.094 0.013 0.000 1.031 244 V CA -0.432 61.899 62.300 0.050 0.000 0.881 244 V CB 1.361 33.209 31.823 0.042 0.000 0.982 244 V HN 0.570 nan 8.190 nan 0.000 0.451 245 I N 5.846 126.388 120.570 -0.046 0.000 2.390 245 I HA 0.330 4.569 4.170 0.116 0.000 0.283 245 I C -0.540 175.388 176.117 -0.315 0.000 1.016 245 I CA -0.108 61.081 61.300 -0.185 0.000 1.151 245 I CB 1.481 39.332 38.000 -0.249 0.000 1.293 245 I HN 0.302 nan 8.210 nan 0.000 0.458 246 L N 6.278 127.374 121.223 -0.213 0.000 2.270 246 L HA 0.315 4.724 4.340 0.116 0.000 0.286 246 L C 0.536 177.299 176.870 -0.178 0.000 1.059 246 L CA -0.353 54.371 54.840 -0.194 0.000 0.839 246 L CB 0.447 42.404 42.059 -0.169 0.000 1.221 246 L HN 0.600 nan 8.230 nan 0.000 0.431 247 T N -0.544 113.914 114.554 -0.159 0.000 2.738 247 T HA 0.200 4.619 4.350 0.116 0.000 0.293 247 T C 0.161 174.854 174.700 -0.012 0.000 0.913 247 T CA -0.505 61.574 62.100 -0.035 0.000 1.103 247 T CB 0.533 69.478 68.868 0.128 0.000 0.880 247 T HN 0.525 nan 8.240 nan 0.000 0.526 248 D N 2.103 122.469 120.400 -0.057 0.000 4.353 248 D HA -0.132 4.578 4.640 0.116 0.000 0.242 248 D C 0.613 176.890 176.300 -0.039 0.000 1.063 248 D CA 0.049 54.005 54.000 -0.073 0.000 1.224 248 D CB -0.335 40.443 40.800 -0.036 0.000 0.831 248 D HN 0.554 nan 8.370 nan 0.000 0.405 249 I N 1.651 122.176 120.570 -0.076 0.000 2.546 249 I HA -0.172 4.067 4.170 0.116 0.000 0.255 249 I C 2.415 178.586 176.117 0.089 0.000 1.163 249 I CA 1.198 62.485 61.300 -0.021 0.000 1.457 249 I CB -0.856 37.064 38.000 -0.132 0.000 1.092 249 I HN 0.345 nan 8.210 nan 0.000 0.434 250 T N 1.464 116.033 114.554 0.026 0.000 2.699 250 T HA -0.199 4.221 4.350 0.116 0.000 0.268 250 T C 1.644 176.375 174.700 0.053 0.000 1.036 250 T CA 1.785 63.908 62.100 0.038 0.000 1.147 250 T CB -0.368 68.488 68.868 -0.020 0.000 0.862 250 T HN 0.301 nan 8.240 nan 0.000 0.446 251 N N 0.195 118.920 118.700 0.042 0.000 2.270 251 N HA -0.011 4.798 4.740 0.116 0.000 0.181 251 N C 1.435 176.982 175.510 0.062 0.000 1.016 251 N CA 0.604 53.674 53.050 0.033 0.000 0.870 251 N CB -0.467 38.033 38.487 0.022 0.000 0.979 251 N HN 0.545 nan 8.380 nan 0.000 0.431 252 Y N 1.191 121.484 120.300 -0.011 0.000 2.165 252 Y HA -0.175 4.445 4.550 0.116 0.000 0.286 252 Y C 2.181 178.093 175.900 0.019 0.000 1.155 252 Y CA 1.708 59.810 58.100 0.003 0.000 1.164 252 Y CB -0.357 38.106 38.460 0.006 0.000 0.978 252 Y HN 0.074 nan 8.280 nan 0.000 0.513 253 A N 0.161 123.085 122.820 0.175 0.000 1.898 253 A HA -0.210 4.180 4.320 0.116 0.000 0.216 253 A C 2.181 179.758 177.584 -0.011 0.000 1.181 253 A CA 1.768 53.865 52.037 0.099 0.000 0.620 253 A CB -0.846 18.250 19.000 0.160 0.000 0.819 253 A HN 0.622 nan 8.150 nan 0.000 0.442 254 E N -0.548 119.645 120.200 -0.012 0.000 2.338 254 E HA -0.059 4.361 4.350 0.116 0.000 0.197 254 E C 1.988 178.551 176.600 -0.062 0.000 1.007 254 E CA 0.635 57.015 56.400 -0.033 0.000 0.849 254 E CB -0.123 29.542 29.700 -0.058 0.000 0.774 254 E HN 0.610 nan 8.360 nan 0.000 0.506 255 A N 0.420 123.180 122.820 -0.100 0.000 1.935 255 A HA -0.075 4.315 4.320 0.116 0.000 0.214 255 A C 1.962 179.471 177.584 -0.124 0.000 1.178 255 A CA 0.411 52.379 52.037 -0.115 0.000 0.640 255 A CB -0.244 18.669 19.000 -0.144 0.000 0.825 255 A HN 0.266 nan 8.150 nan 0.000 0.447 256 L N 0.346 121.461 121.223 -0.180 0.000 2.056 256 L HA -0.078 4.332 4.340 0.116 0.000 0.207 256 L C 2.448 179.322 176.870 0.006 0.000 1.078 256 L CA 2.308 57.081 54.840 -0.113 0.000 0.749 256 L CB -0.711 41.260 42.059 -0.147 0.000 0.901 256 L HN 0.519 nan 8.230 nan 0.000 0.433 257 R N -0.227 120.271 120.500 -0.002 0.000 2.119 257 R HA -0.228 4.181 4.340 0.116 0.000 0.246 257 R C 1.992 178.306 176.300 0.024 0.000 1.146 257 R CA 2.234 58.345 56.100 0.018 0.000 0.962 257 R CB -0.494 29.819 30.300 0.021 0.000 0.863 257 R HN 0.554 nan 8.270 nan 0.000 0.442 258 Q N -0.637 119.168 119.800 0.010 0.000 2.403 258 Q HA 0.106 4.515 4.340 0.116 0.000 0.203 258 Q C -0.000 176.014 176.000 0.024 0.000 0.932 258 Q CA -0.040 55.772 55.803 0.016 0.000 0.945 258 Q CB 0.333 29.073 28.738 0.003 0.000 1.045 258 Q HN 0.303 nan 8.270 nan 0.000 0.511 259 M N 1.060 120.678 119.600 0.029 0.000 2.455 259 M HA 0.224 4.773 4.480 0.116 0.000 0.331 259 M C -0.283 176.064 176.300 0.077 0.000 1.481 259 M CA 0.218 55.539 55.300 0.035 0.000 1.362 259 M CB -0.006 32.595 32.600 0.001 0.000 1.564 259 M HN 0.124 nan 8.290 nan 0.000 0.458 274 G N 0.891 109.498 108.800 -0.321 0.000 4.804 274 G HA2 0.433 4.463 3.960 0.116 0.000 0.310 274 G HA3 0.433 4.463 3.960 0.116 0.000 0.310 274 G C -0.155 174.701 174.900 -0.074 0.000 1.389 274 G CA -0.269 44.728 45.100 -0.171 0.000 1.106 274 G HN 0.561 nan 8.290 nan 0.000 0.595 275 Y N -3.087 117.207 120.300 -0.010 0.000 2.666 275 Y HA 0.387 5.006 4.550 0.115 0.000 0.260 275 Y C 1.896 177.777 175.900 -0.032 0.000 1.089 275 Y CA -0.916 57.181 58.100 -0.005 0.000 1.246 275 Y CB -0.376 38.081 38.460 -0.006 0.000 1.353 275 Y HN 0.080 nan 8.280 nan 0.000 0.558 276 M N 0.291 119.800 119.600 -0.152 0.000 2.147 276 M HA -0.293 4.256 4.480 0.116 0.000 0.253 276 M C 0.929 177.083 176.300 -0.243 0.000 1.075 276 M CA 2.442 57.575 55.300 -0.278 0.000 1.085 276 M CB -1.036 31.195 32.600 -0.615 0.000 1.305 276 M HN 0.554 nan 8.290 nan 0.000 0.409 277 Y N -1.035 119.340 120.300 0.125 0.000 2.498 277 Y HA 0.019 4.638 4.550 0.116 0.000 0.259 277 Y C 2.624 178.584 175.900 0.099 0.000 1.086 277 Y CA 0.840 59.015 58.100 0.125 0.000 1.287 277 Y CB -0.445 38.077 38.460 0.104 0.000 1.146 277 Y HN 0.379 nan 8.280 nan 0.000 0.523 278 T N -2.547 112.131 114.554 0.208 0.000 2.951 278 T HA -0.155 4.264 4.350 0.116 0.000 0.268 278 T C 1.313 176.041 174.700 0.046 0.000 1.073 278 T CA 1.524 63.690 62.100 0.109 0.000 1.134 278 T CB -0.280 68.651 68.868 0.104 0.000 0.884 278 T HN 0.208 nan 8.240 nan 0.000 0.479 279 D N 0.729 121.192 120.400 0.105 0.000 2.117 279 D HA -0.023 4.686 4.640 0.116 0.000 0.198 279 D C 2.015 178.324 176.300 0.014 0.000 0.982 279 D CA 0.458 54.505 54.000 0.079 0.000 0.828 279 D CB -0.228 40.662 40.800 0.149 0.000 0.967 279 D HN 0.129 nan 8.370 nan 0.000 0.464 280 L N 0.589 121.841 121.223 0.049 0.000 2.079 280 L HA -0.139 4.270 4.340 0.116 0.000 0.210 280 L C 2.468 179.000 176.870 -0.563 0.000 1.081 280 L CA 1.649 56.469 54.840 -0.033 0.000 0.752 280 L CB -1.530 40.664 42.059 0.225 0.000 0.896 280 L HN 0.108 nan 8.230 nan 0.000 0.433 281 A N 0.080 122.511 122.820 -0.648 0.000 1.908 281 A HA -0.242 4.148 4.320 0.116 0.000 0.218 281 A C 2.275 179.324 177.584 -0.891 0.000 1.181 281 A CA 2.423 53.731 52.037 -1.214 0.000 0.627 281 A CB -0.956 17.792 19.000 -0.420 0.000 0.818 281 A HN 0.568 nan 8.150 nan 0.000 0.445 282 T N -1.898 112.392 114.554 -0.440 0.000 3.025 282 T HA 0.022 4.441 4.350 0.116 0.000 0.270 282 T C 1.588 176.119 174.700 -0.282 0.000 1.126 282 T CA 1.384 63.319 62.100 -0.274 0.000 1.105 282 T CB -0.382 68.409 68.868 -0.129 0.000 0.884 282 T HN 0.341 nan 8.240 nan 0.000 0.522 283 L N -0.325 120.668 121.223 -0.382 0.000 2.221 283 L HA 0.179 4.588 4.340 0.116 0.000 0.202 283 L C 2.331 179.060 176.870 -0.236 0.000 1.074 283 L CA 0.597 55.287 54.840 -0.250 0.000 0.795 283 L CB -0.367 41.596 42.059 -0.162 0.000 0.960 283 L HN 0.387 nan 8.230 nan 0.000 0.458 284 Y N -1.829 118.203 120.300 -0.446 0.000 2.490 284 Y HA 0.153 4.773 4.550 0.116 0.000 0.281 284 Y C 2.100 177.817 175.900 -0.306 0.000 1.174 284 Y CA -0.316 57.466 58.100 -0.531 0.000 1.295 284 Y CB -0.740 37.068 38.460 -1.088 0.000 1.062 284 Y HN 0.063 nan 8.280 nan 0.000 0.522 285 E N 2.089 122.156 120.200 -0.222 0.000 2.107 285 E HA -0.077 4.342 4.350 0.116 0.000 0.191 285 E C 0.602 177.018 176.600 -0.308 0.000 0.982 285 E CA 0.438 56.722 56.400 -0.194 0.000 0.809 285 E CB 0.089 29.664 29.700 -0.209 0.000 0.756 285 E HN 0.481 nan 8.360 nan 0.000 0.459 286 R N 0.886 121.236 120.500 -0.250 0.000 4.576 286 R HA 0.323 4.732 4.340 0.116 0.000 0.185 286 R C -0.313 175.856 176.300 -0.219 0.000 1.837 286 R CA 0.095 56.032 56.100 -0.272 0.000 1.520 286 R CB -0.332 29.984 30.300 0.028 0.000 1.403 286 R HN -0.042 nan 8.270 nan 0.000 0.831 287 A N -0.240 122.304 122.820 -0.461 0.000 2.488 287 A HA 0.781 5.170 4.320 0.116 0.000 0.298 287 A C -0.050 177.456 177.584 -0.131 0.000 1.044 287 A CA -0.083 51.880 52.037 -0.123 0.000 0.693 287 A CB 2.106 21.100 19.000 -0.010 0.000 1.272 287 A HN 0.547 nan 8.150 nan 0.000 0.402 288 G N 0.079 108.971 108.800 0.154 0.000 2.325 288 G HA2 0.359 4.389 3.960 0.116 0.000 0.285 288 G HA3 0.359 4.389 3.960 0.116 0.000 0.285 288 G C -1.152 173.942 174.900 0.324 0.000 1.303 288 G CA -0.465 44.753 45.100 0.198 0.000 0.970 288 G HN 1.060 nan 8.290 nan 0.000 0.490 289 I N 1.441 122.164 120.570 0.255 0.000 2.395 289 I HA 0.436 4.676 4.170 0.116 0.000 0.289 289 I C 1.414 177.647 176.117 0.194 0.000 1.023 289 I CA -0.881 60.545 61.300 0.210 0.000 1.350 289 I CB 1.323 39.418 38.000 0.159 0.000 1.409 289 I HN 0.659 nan 8.210 nan 0.000 0.507 290 V N 3.665 123.641 119.914 0.103 0.000 3.319 290 V HA 0.225 4.415 4.120 0.116 0.000 0.303 290 V C 0.474 176.629 176.094 0.101 0.000 1.094 290 V CA -0.868 61.445 62.300 0.023 0.000 1.106 290 V CB 0.250 32.091 31.823 0.030 0.000 1.099 290 V HN 0.637 nan 8.190 nan 0.000 0.476 291 K N 2.085 122.574 120.400 0.148 0.000 2.447 291 K HA 0.427 4.817 4.320 0.116 0.000 0.281 291 K C 0.553 177.235 176.600 0.137 0.000 1.031 291 K CA 0.951 57.342 56.287 0.173 0.000 1.019 291 K CB 0.170 32.815 32.500 0.242 0.000 0.918 291 K HN 1.637 nan 8.250 nan 0.000 0.476 292 G N 2.034 110.876 108.800 0.070 0.000 3.421 292 G HA2 -0.151 3.879 3.960 0.116 0.000 0.656 292 G HA3 -0.151 3.879 3.960 0.116 0.000 0.656 292 G C 0.651 175.565 174.900 0.023 0.000 1.007 292 G CA -0.340 44.773 45.100 0.021 0.000 0.811 292 G HN 0.708 nan 8.290 nan 0.000 0.433 293 A N 2.367 125.209 122.820 0.036 0.000 2.245 293 A HA -0.064 4.325 4.320 0.116 0.000 0.217 293 A C 2.241 179.857 177.584 0.055 0.000 1.171 293 A CA 2.312 54.385 52.037 0.060 0.000 0.688 293 A CB -0.191 18.848 19.000 0.065 0.000 0.781 293 A HN 0.917 nan 8.150 nan 0.000 0.479 294 K N -0.589 119.808 120.400 -0.004 0.000 2.057 294 K HA -0.048 4.341 4.320 0.116 0.000 0.207 294 K C 1.164 177.644 176.600 -0.200 0.000 1.049 294 K CA 1.107 57.357 56.287 -0.062 0.000 0.931 294 K CB -0.216 32.234 32.500 -0.083 0.000 0.714 294 K HN 0.487 nan 8.250 nan 0.000 0.440 295 G N -0.743 107.965 108.800 -0.153 0.000 2.552 295 G HA2 0.433 4.462 3.960 0.116 0.000 0.324 295 G HA3 0.433 4.462 3.960 0.116 0.000 0.324 295 G C -1.367 173.528 174.900 -0.008 0.000 1.217 295 G CA -0.517 44.456 45.100 -0.212 0.000 0.989 295 G HN 0.147 nan 8.290 nan 0.000 0.490 296 S N -1.867 113.879 115.700 0.077 0.000 2.547 296 S HA 0.532 5.071 4.470 0.116 0.000 0.270 296 S C -1.617 173.093 174.600 0.184 0.000 1.150 296 S CA -0.521 57.817 58.200 0.231 0.000 0.850 296 S CB 1.774 65.260 63.200 0.477 0.000 1.118 296 S HN 0.785 nan 8.310 nan 0.000 0.461 297 V N 3.618 123.662 119.914 0.216 0.000 2.407 297 V HA 0.615 4.804 4.120 0.116 0.000 0.291 297 V C -0.352 175.867 176.094 0.207 0.000 1.018 297 V CA -0.372 62.059 62.300 0.218 0.000 0.842 297 V CB 1.348 33.361 31.823 0.316 0.000 0.996 297 V HN 0.953 nan 8.190 nan 0.000 0.426 298 T N 4.652 119.303 114.554 0.161 0.000 2.887 298 T HA 0.610 5.029 4.350 0.116 0.000 0.288 298 T C -0.729 174.040 174.700 0.115 0.000 1.021 298 T CA -0.638 61.544 62.100 0.137 0.000 1.000 298 T CB 2.139 71.090 68.868 0.138 0.000 1.034 298 T HN 0.622 nan 8.240 nan 0.000 0.467 299 Q N 1.343 121.207 119.800 0.106 0.000 2.353 299 Q HA 0.605 5.014 4.340 0.116 0.000 0.268 299 Q C -1.050 174.991 176.000 0.068 0.000 1.045 299 Q CA -0.659 55.198 55.803 0.091 0.000 0.811 299 Q CB 2.163 30.980 28.738 0.132 0.000 1.305 299 Q HN 0.591 nan 8.270 nan 0.000 0.447 300 I N 4.138 124.727 120.570 0.031 0.000 2.668 300 I HA 0.292 4.531 4.170 0.116 0.000 0.276 300 I C -2.353 173.725 176.117 -0.065 0.000 1.139 300 I CA -1.890 59.413 61.300 0.005 0.000 1.133 300 I CB 1.154 39.173 38.000 0.031 0.000 1.327 300 I HN 0.241 nan 8.210 nan 0.000 0.520 301 P HA 0.306 nan 4.420 nan 0.000 0.286 301 P C -0.444 176.728 177.300 -0.212 0.000 1.269 301 P CA -0.276 62.666 63.100 -0.262 0.000 0.787 301 P CB 1.498 32.835 31.700 -0.605 0.000 0.920 302 I N 4.166 124.630 120.570 -0.177 0.000 2.371 302 I HA 0.180 4.419 4.170 0.116 0.000 0.290 302 I C 0.415 176.416 176.117 -0.194 0.000 1.028 302 I CA 0.004 61.212 61.300 -0.152 0.000 1.345 302 I CB 0.259 38.187 38.000 -0.119 0.000 1.407 302 I HN 0.110 nan 8.210 nan 0.000 0.501 303 L N 6.603 127.716 121.223 -0.183 0.000 2.325 303 L HA 0.671 5.080 4.340 0.116 0.000 0.281 303 L C -0.264 176.406 176.870 -0.334 0.000 1.004 303 L CA -0.464 54.263 54.840 -0.188 0.000 0.823 303 L CB 1.328 43.350 42.059 -0.062 0.000 1.236 303 L HN 0.638 nan 8.230 nan 0.000 0.415 304 S N 2.287 117.785 115.700 -0.336 0.000 2.536 304 S HA 0.724 5.263 4.470 0.116 0.000 0.287 304 S C -0.595 173.845 174.600 -0.266 0.000 1.101 304 S CA -0.991 56.970 58.200 -0.397 0.000 0.950 304 S CB 2.079 64.990 63.200 -0.481 0.000 1.056 304 S HN 0.405 nan 8.310 nan 0.000 0.481 305 M N 3.985 123.424 119.600 -0.267 0.000 2.239 305 M HA 0.346 4.895 4.480 0.116 0.000 0.348 305 M C -1.939 174.318 176.300 -0.071 0.000 1.239 305 M CA -1.798 53.419 55.300 -0.139 0.000 1.114 305 M CB -0.415 32.114 32.600 -0.119 0.000 1.641 305 M HN 0.564 nan 8.290 nan 0.000 0.453 306 P HA 0.179 nan 4.420 nan 0.000 0.275 306 P C 0.475 177.788 177.300 0.022 0.000 1.266 306 P CA -0.251 62.852 63.100 0.005 0.000 0.793 306 P CB 0.457 32.180 31.700 0.039 0.000 1.074 307 G N -0.176 108.646 108.800 0.037 0.000 2.394 307 G HA2 -0.061 3.969 3.960 0.116 0.000 0.215 307 G HA3 -0.061 3.969 3.960 0.116 0.000 0.215 307 G C -0.317 174.624 174.900 0.069 0.000 1.165 307 G CA 0.571 45.698 45.100 0.046 0.000 0.784 307 G HN 0.510 nan 8.290 nan 0.000 0.535 308 D N -1.773 118.701 120.400 0.124 0.000 2.646 308 D HA 0.465 5.174 4.640 0.116 0.000 0.245 308 D C -0.116 176.261 176.300 0.127 0.000 1.099 308 D CA -0.551 53.524 54.000 0.125 0.000 0.849 308 D CB 2.467 43.358 40.800 0.153 0.000 1.448 308 D HN -0.071 nan 8.370 nan 0.000 0.489 309 D N 1.203 121.630 120.400 0.046 0.000 2.482 309 D HA 0.069 4.778 4.640 0.116 0.000 0.251 309 D C 1.572 177.872 176.300 -0.000 0.000 1.073 309 D CA 0.072 54.096 54.000 0.041 0.000 0.892 309 D CB 0.451 41.274 40.800 0.038 0.000 1.202 309 D HN 0.193 nan 8.370 nan 0.000 0.496 310 I N 1.432 121.979 120.570 -0.038 0.000 2.193 310 I HA -0.165 4.074 4.170 0.116 0.000 0.240 310 I C 2.388 178.440 176.117 -0.109 0.000 1.084 310 I CA 1.663 62.930 61.300 -0.055 0.000 1.365 310 I CB -1.375 36.598 38.000 -0.046 0.000 1.064 310 I HN 0.164 nan 8.210 nan 0.000 0.410 311 T N -0.767 113.649 114.554 -0.230 0.000 2.821 311 T HA -0.102 4.317 4.350 0.116 0.000 0.267 311 T C 0.834 175.303 174.700 -0.386 0.000 1.046 311 T CA 0.871 62.754 62.100 -0.361 0.000 1.139 311 T CB -0.472 68.081 68.868 -0.525 0.000 0.871 311 T HN 0.320 nan 8.240 nan 0.000 0.454 312 H N 1.960 121.035 119.070 0.009 0.000 2.632 312 H HA 0.414 5.040 4.556 0.116 0.000 0.258 312 H C -3.115 172.222 175.328 0.015 0.000 1.278 312 H CA -3.097 52.956 56.048 0.010 0.000 1.352 312 H CB 0.214 29.981 29.762 0.008 0.000 1.418 312 H HN 0.248 nan 8.280 nan 0.000 0.513 313 P HA 0.004 nan 4.420 nan 0.000 0.266 313 P C 0.518 177.867 177.300 0.082 0.000 1.215 313 P CA -0.121 63.019 63.100 0.066 0.000 0.763 313 P CB 0.243 31.970 31.700 0.045 0.000 0.806 314 I N 2.874 123.495 120.570 0.085 0.000 2.325 314 I HA 0.491 4.730 4.170 0.116 0.000 0.291 314 I C -2.162 174.024 176.117 0.116 0.000 1.019 314 I CA -2.572 58.783 61.300 0.092 0.000 1.302 314 I CB 0.029 38.077 38.000 0.080 0.000 1.401 314 I HN 0.148 nan 8.210 nan 0.000 0.485 315 P HA 0.072 nan 4.420 nan 0.000 0.270 315 P C -0.906 176.544 177.300 0.250 0.000 1.223 315 P CA -0.267 62.969 63.100 0.227 0.000 0.785 315 P CB 0.374 32.199 31.700 0.209 0.000 0.923 316 D N 1.941 122.512 120.400 0.284 0.000 2.371 316 D HA -0.004 4.705 4.640 0.116 0.000 0.256 316 D C 0.091 176.542 176.300 0.251 0.000 1.193 316 D CA -0.104 54.019 54.000 0.205 0.000 0.881 316 D CB 0.743 41.606 40.800 0.105 0.000 1.143 316 D HN 0.292 nan 8.370 nan 0.000 0.473 317 L N 2.492 123.854 121.223 0.232 0.000 2.688 317 L HA -0.025 4.384 4.340 0.116 0.000 0.234 317 L C 2.199 179.201 176.870 0.221 0.000 1.192 317 L CA -0.278 54.721 54.840 0.266 0.000 0.984 317 L CB -0.310 41.892 42.059 0.238 0.000 1.232 317 L HN 0.414 nan 8.230 nan 0.000 0.465 318 S N -0.708 115.074 115.700 0.137 0.000 2.442 318 S HA -0.131 4.408 4.470 0.116 0.000 0.236 318 S C 2.079 176.673 174.600 -0.010 0.000 1.007 318 S CA 0.927 59.157 58.200 0.051 0.000 0.965 318 S CB -0.575 62.625 63.200 0.001 0.000 0.773 318 S HN 0.498 nan 8.310 nan 0.000 0.504 319 G N -0.216 108.593 108.800 0.014 0.000 2.448 319 G HA2 -0.149 3.881 3.960 0.116 0.000 0.219 319 G HA3 -0.149 3.881 3.960 0.116 0.000 0.219 319 G C 1.153 175.710 174.900 -0.571 0.000 1.127 319 G CA 0.568 45.577 45.100 -0.152 0.000 0.766 319 G HN 0.613 nan 8.290 nan 0.000 0.552 320 Y N 0.115 120.255 120.300 -0.267 0.000 2.395 320 Y HA 0.239 4.858 4.550 0.115 0.000 0.293 320 Y C 0.855 176.630 175.900 -0.208 0.000 1.123 320 Y CA -0.267 57.678 58.100 -0.258 0.000 1.227 320 Y CB 0.287 38.764 38.460 0.029 0.000 1.012 320 Y HN 0.004 nan 8.280 nan 0.000 0.552 321 I N 0.373 120.953 120.570 0.017 0.000 2.260 321 I HA 0.009 4.248 4.170 0.116 0.000 0.297 321 I C 1.007 177.070 176.117 -0.090 0.000 1.143 321 I CA 0.636 61.926 61.300 -0.016 0.000 1.271 321 I CB 0.749 38.735 38.000 -0.022 0.000 1.461 321 I HN -0.038 nan 8.210 nan 0.000 0.530 322 T N 2.177 116.672 114.554 -0.098 0.000 3.048 322 T HA 0.172 4.591 4.350 0.116 0.000 0.254 322 T C 1.118 175.777 174.700 -0.068 0.000 0.942 322 T CA 0.270 62.303 62.100 -0.111 0.000 0.931 322 T CB 0.220 68.983 68.868 -0.175 0.000 1.220 322 T HN 0.519 nan 8.240 nan 0.000 0.503 323 E N 0.685 120.859 120.200 -0.043 0.000 2.451 323 E HA 0.493 4.913 4.350 0.116 0.000 0.194 323 E C 0.632 177.227 176.600 -0.009 0.000 1.027 323 E CA 0.015 56.402 56.400 -0.021 0.000 0.914 323 E CB 0.950 30.646 29.700 -0.006 0.000 1.054 323 E HN 0.655 nan 8.360 nan 0.000 0.461 324 G N 1.422 110.214 108.800 -0.015 0.000 2.362 324 G HA2 -0.063 3.966 3.960 0.116 0.000 0.517 324 G HA3 -0.063 3.966 3.960 0.116 0.000 0.517 324 G C -1.611 173.290 174.900 0.003 0.000 1.256 324 G CA -0.572 44.523 45.100 -0.009 0.000 1.027 324 G HN 0.088 nan 8.290 nan 0.000 0.491 325 Q N -1.067 118.741 119.800 0.014 0.000 2.647 325 Q HA 0.552 4.961 4.340 0.116 0.000 0.283 325 Q C -1.786 174.253 176.000 0.065 0.000 0.943 325 Q CA -0.955 54.872 55.803 0.039 0.000 0.813 325 Q CB 1.410 30.154 28.738 0.010 0.000 1.477 325 Q HN 1.014 nan 8.270 nan 0.000 0.393 326 I N 2.322 122.950 120.570 0.096 0.000 2.359 326 I HA 0.290 4.530 4.170 0.116 0.000 0.284 326 I C -0.031 176.173 176.117 0.145 0.000 1.018 326 I CA -0.828 60.535 61.300 0.106 0.000 1.173 326 I CB 1.194 39.248 38.000 0.088 0.000 1.326 326 I HN 0.416 nan 8.210 nan 0.000 0.462 327 V N 7.301 127.304 119.914 0.149 0.000 2.488 327 V HA 0.250 4.440 4.120 0.116 0.000 0.277 327 V C 0.443 176.629 176.094 0.154 0.000 1.046 327 V CA -0.558 61.859 62.300 0.195 0.000 0.986 327 V CB 1.764 33.688 31.823 0.168 0.000 0.989 327 V HN 0.378 nan 8.190 nan 0.000 0.475 328 V N 4.546 124.551 119.914 0.151 0.000 2.394 328 V HA 0.693 4.882 4.120 0.116 0.000 0.282 328 V C 0.475 176.634 176.094 0.109 0.000 1.031 328 V CA -0.382 61.982 62.300 0.107 0.000 0.881 328 V CB 1.523 33.401 31.823 0.091 0.000 0.982 328 V HN 1.001 nan 8.190 nan 0.000 0.451 329 A N 4.556 127.439 122.820 0.105 0.000 2.288 329 A HA 0.534 4.924 4.320 0.116 0.000 0.320 329 A C 1.036 178.687 177.584 0.112 0.000 1.217 329 A CA -0.581 51.522 52.037 0.110 0.000 0.840 329 A CB 0.617 19.688 19.000 0.120 0.000 1.179 329 A HN 0.885 nan 8.150 nan 0.000 0.504 330 R N 1.293 121.850 120.500 0.096 0.000 2.152 330 R HA -0.157 4.253 4.340 0.116 0.000 0.232 330 R C 1.746 178.134 176.300 0.146 0.000 1.117 330 R CA 1.912 58.078 56.100 0.110 0.000 0.981 330 R CB 0.026 30.368 30.300 0.071 0.000 0.870 330 R HN 0.961 nan 8.270 nan 0.000 0.451 331 E N 0.444 120.713 120.200 0.115 0.000 2.058 331 E HA -0.217 4.202 4.350 0.116 0.000 0.194 331 E C 1.831 178.493 176.600 0.104 0.000 0.997 331 E CA 1.320 57.780 56.400 0.101 0.000 0.801 331 E CB -0.052 29.703 29.700 0.092 0.000 0.746 331 E HN 0.388 nan 8.360 nan 0.000 0.450 332 L N -0.333 120.961 121.223 0.117 0.000 2.156 332 L HA -0.118 4.291 4.340 0.116 0.000 0.208 332 L C 2.606 179.538 176.870 0.103 0.000 1.095 332 L CA 1.160 56.060 54.840 0.100 0.000 0.770 332 L CB -0.489 41.626 42.059 0.093 0.000 0.914 332 L HN 0.277 nan 8.230 nan 0.000 0.439 333 H N 0.549 119.646 119.070 0.044 0.000 2.357 333 H HA -0.096 4.529 4.556 0.115 0.000 0.301 333 H C 2.370 177.716 175.328 0.029 0.000 1.082 333 H CA 1.614 57.686 56.048 0.040 0.000 1.342 333 H CB 0.190 29.976 29.762 0.040 0.000 1.389 333 H HN 0.057 nan 8.280 nan 0.000 0.511 334 R N -0.137 120.403 120.500 0.066 0.000 2.193 334 R HA 0.009 4.419 4.340 0.116 0.000 0.213 334 R C 1.593 177.877 176.300 -0.026 0.000 1.055 334 R CA 0.790 56.894 56.100 0.007 0.000 0.995 334 R CB 0.146 30.485 30.300 0.065 0.000 0.893 334 R HN 0.182 nan 8.270 nan 0.000 0.459 335 K N -0.249 120.146 120.400 -0.009 0.000 2.410 335 K HA 0.050 4.439 4.320 0.116 0.000 0.200 335 K C 0.078 176.657 176.600 -0.034 0.000 1.023 335 K CA 0.417 56.697 56.287 -0.011 0.000 1.149 335 K CB 0.668 33.178 32.500 0.016 0.000 0.859 335 K HN 0.300 nan 8.250 nan 0.000 0.514 336 G N 1.623 110.374 108.800 -0.081 0.000 2.149 336 G HA2 -0.229 3.800 3.960 0.116 0.000 0.235 336 G HA3 -0.229 3.800 3.960 0.116 0.000 0.235 336 G C -0.260 174.612 174.900 -0.047 0.000 1.018 336 G CA -0.136 44.905 45.100 -0.098 0.000 0.728 336 G HN 0.211 nan 8.290 nan 0.000 0.508 337 I N 0.261 120.821 120.570 -0.018 0.000 2.321 337 I HA 0.590 4.829 4.170 0.116 0.000 0.291 337 I C -0.056 176.114 176.117 0.088 0.000 0.998 337 I CA -1.191 60.121 61.300 0.020 0.000 1.227 337 I CB 1.210 39.214 38.000 0.006 0.000 1.368 337 I HN 0.213 nan 8.210 nan 0.000 0.466 338 Y N 8.575 128.850 120.300 -0.042 0.000 2.425 338 Y HA 0.637 5.256 4.550 0.116 0.000 0.344 338 Y C -2.698 173.181 175.900 -0.036 0.000 0.969 338 Y CA -2.745 55.338 58.100 -0.028 0.000 1.052 338 Y CB 2.151 40.581 38.460 -0.050 0.000 1.215 338 Y HN 0.390 nan 8.280 nan 0.000 0.451 339 P HA 0.230 nan 4.420 nan 0.000 0.281 339 P C -2.656 174.479 177.300 -0.275 0.000 1.252 339 P CA -1.814 60.774 63.100 -0.853 0.000 0.778 339 P CB 0.742 31.957 31.700 -0.807 0.000 0.895 340 P HA 0.193 nan 4.420 nan 0.000 0.218 340 P C -0.379 176.936 177.300 0.025 0.000 1.793 340 P CA 0.105 63.218 63.100 0.021 0.000 0.941 340 P CB -0.343 31.437 31.700 0.133 0.000 1.919 341 I N 1.390 121.951 120.570 -0.014 0.000 2.312 341 I HA 0.161 4.400 4.170 0.116 0.000 0.291 341 I C 0.882 177.040 176.117 0.068 0.000 1.031 341 I CA -0.576 60.742 61.300 0.030 0.000 1.293 341 I CB 0.363 38.367 38.000 0.008 0.000 1.403 341 I HN -0.045 nan 8.210 nan 0.000 0.484 342 N N 5.995 124.760 118.700 0.107 0.000 2.420 342 N HA 0.037 4.847 4.740 0.116 0.000 0.262 342 N C 0.924 176.530 175.510 0.160 0.000 1.144 342 N CA -0.192 52.944 53.050 0.143 0.000 0.952 342 N CB 1.467 40.046 38.487 0.153 0.000 1.081 342 N HN 0.493 nan 8.380 nan 0.000 0.480 343 V N 2.978 123.002 119.914 0.183 0.000 2.667 343 V HA -0.127 4.062 4.120 0.116 0.000 0.252 343 V C 1.980 178.257 176.094 0.305 0.000 1.065 343 V CA 1.105 63.548 62.300 0.239 0.000 1.083 343 V CB -0.745 31.256 31.823 0.297 0.000 0.692 343 V HN 0.505 nan 8.190 nan 0.000 0.468 344 L N 0.406 121.751 121.223 0.203 0.000 1.976 344 L HA -0.023 4.387 4.340 0.116 0.000 0.209 344 L C 0.350 177.375 176.870 0.259 0.000 1.071 344 L CA 1.890 56.841 54.840 0.185 0.000 0.746 344 L CB -2.164 39.902 42.059 0.012 0.000 0.890 344 L HN 0.355 nan 8.230 nan 0.000 0.432 345 P HA -0.012 nan 4.420 nan 0.000 0.233 345 P C 0.217 177.570 177.300 0.088 0.000 1.167 345 P CA 0.687 63.847 63.100 0.100 0.000 0.770 345 P CB 0.119 31.858 31.700 0.064 0.000 0.837 346 S N 0.403 116.184 115.700 0.135 0.000 2.584 346 S HA 0.537 5.076 4.470 0.116 0.000 0.273 346 S C 0.055 174.716 174.600 0.100 0.000 1.311 346 S CA -0.272 57.995 58.200 0.111 0.000 1.034 346 S CB 0.271 63.551 63.200 0.134 0.000 0.939 346 S HN -0.010 nan 8.310 nan 0.000 0.513 347 L N -0.615 120.638 121.223 0.050 0.000 2.892 347 L HA 0.847 5.257 4.340 0.116 0.000 0.269 347 L C -0.778 176.099 176.870 0.011 0.000 1.058 347 L CA -0.685 54.163 54.840 0.014 0.000 0.923 347 L CB 1.634 43.673 42.059 -0.032 0.000 1.518 347 L HN 0.456 nan 8.230 nan 0.000 0.402 348 S N -0.111 115.587 115.700 -0.004 0.000 2.733 348 S HA 0.514 5.054 4.470 0.116 0.000 0.307 348 S C 0.609 175.198 174.600 -0.019 0.000 1.127 348 S CA -0.672 57.528 58.200 0.001 0.000 1.097 348 S CB 0.858 64.068 63.200 0.017 0.000 1.003 348 S HN 0.730 nan 8.310 nan 0.000 0.477 349 R N 3.239 123.728 120.500 -0.019 0.000 2.249 349 R HA 0.028 4.438 4.340 0.116 0.000 0.230 349 R C 0.642 176.927 176.300 -0.025 0.000 1.121 349 R CA 1.069 57.152 56.100 -0.028 0.000 0.997 349 R CB -0.362 29.921 30.300 -0.028 0.000 0.867 349 R HN 0.660 nan 8.270 nan 0.000 0.465 350 L N -0.485 120.729 121.223 -0.015 0.000 3.122 350 L HA 0.257 4.666 4.340 0.116 0.000 0.274 350 L C 1.899 178.761 176.870 -0.014 0.000 1.222 350 L CA -0.257 54.577 54.840 -0.010 0.000 1.028 350 L CB 0.060 42.122 42.059 0.005 0.000 1.386 350 L HN 0.004 nan 8.230 nan 0.000 0.578 351 M N 0.665 120.249 119.600 -0.028 0.000 2.080 351 M HA -0.215 4.334 4.480 0.116 0.000 0.260 351 M C 1.572 177.821 176.300 -0.085 0.000 1.068 351 M CA 2.002 57.272 55.300 -0.050 0.000 1.109 351 M CB -0.013 32.548 32.600 -0.065 0.000 1.342 351 M HN 0.314 nan 8.290 nan 0.000 0.405 352 N N 0.467 119.118 118.700 -0.081 0.000 2.513 352 N HA -0.096 4.714 4.740 0.116 0.000 0.187 352 N C 1.423 176.895 175.510 -0.064 0.000 1.056 352 N CA 1.458 54.457 53.050 -0.085 0.000 0.907 352 N CB -0.267 38.181 38.487 -0.066 0.000 0.954 352 N HN 0.435 nan 8.380 nan 0.000 0.445 353 S N -1.374 114.301 115.700 -0.042 0.000 2.439 353 S HA 0.090 4.630 4.470 0.116 0.000 0.224 353 S C 1.630 176.222 174.600 -0.014 0.000 1.029 353 S CA 0.717 58.906 58.200 -0.018 0.000 0.946 353 S CB 0.224 63.425 63.200 0.002 0.000 0.797 353 S HN 0.438 nan 8.310 nan 0.000 0.504 354 G N 1.718 110.507 108.800 -0.018 0.000 3.707 354 G HA2 0.541 4.570 3.960 0.116 0.000 0.286 354 G HA3 0.541 4.570 3.960 0.116 0.000 0.286 354 G C 0.099 174.930 174.900 -0.115 0.000 1.112 354 G CA -0.424 44.689 45.100 0.021 0.000 0.861 354 G HN 0.497 nan 8.290 nan 0.000 0.534 355 I N -4.362 116.085 120.570 -0.205 0.000 3.239 355 I HA 0.927 5.166 4.170 0.116 0.000 0.314 355 I C 0.787 176.781 176.117 -0.206 0.000 1.126 355 I CA -0.668 60.412 61.300 -0.368 0.000 0.973 355 I CB 1.842 39.449 38.000 -0.655 0.000 1.252 355 I HN 0.367 nan 8.210 nan 0.000 0.463 356 G N 1.416 110.123 108.800 -0.155 0.000 2.542 356 G HA2 0.077 4.107 3.960 0.116 0.000 0.235 356 G HA3 0.077 4.107 3.960 0.116 0.000 0.235 356 G C 0.063 174.944 174.900 -0.031 0.000 1.286 356 G CA -0.093 44.970 45.100 -0.062 0.000 0.904 356 G HN 1.779 nan 8.290 nan 0.000 0.577 357 A N 0.102 122.925 122.820 0.005 0.000 2.566 357 A HA 0.571 4.960 4.320 0.116 0.000 0.245 357 A C 2.266 179.860 177.584 0.016 0.000 1.056 357 A CA 2.467 54.522 52.037 0.031 0.000 0.757 357 A CB -0.517 18.517 19.000 0.057 0.000 0.979 357 A HN 2.949 nan 8.150 nan 0.000 0.508 358 G N 2.608 111.421 108.800 0.022 0.000 2.640 358 G HA2 -0.369 3.660 3.960 0.116 0.000 0.226 358 G HA3 -0.369 3.660 3.960 0.116 0.000 0.226 358 G C 1.208 176.116 174.900 0.013 0.000 1.222 358 G CA 1.015 46.129 45.100 0.023 0.000 0.729 358 G HN 0.786 nan 8.290 nan 0.000 0.516 359 K N 0.381 120.773 120.400 -0.013 0.000 2.044 359 K HA 0.246 4.635 4.320 0.116 0.000 0.204 359 K C 2.394 178.918 176.600 -0.126 0.000 1.049 359 K CA 2.004 58.271 56.287 -0.033 0.000 0.945 359 K CB -0.123 32.343 32.500 -0.056 0.000 0.724 359 K HN 0.704 nan 8.250 nan 0.000 0.440 360 T N -2.424 112.038 114.554 -0.153 0.000 1.832 360 T HA 0.316 4.736 4.350 0.116 0.000 0.171 360 T C -0.490 174.176 174.700 -0.057 0.000 0.718 360 T CA -0.754 61.245 62.100 -0.168 0.000 0.980 360 T CB 0.333 69.091 68.868 -0.183 0.000 3.173 360 T HN -0.109 nan 8.240 nan 0.000 0.399 361 R N 1.252 121.730 120.500 -0.037 0.000 2.575 361 R HA 0.396 4.806 4.340 0.116 0.000 0.293 361 R C 0.506 176.781 176.300 -0.043 0.000 0.983 361 R CA -0.426 55.653 56.100 -0.034 0.000 0.887 361 R CB 1.750 32.006 30.300 -0.074 0.000 1.184 361 R HN 0.660 nan 8.270 nan 0.000 0.445 362 E N 1.373 121.570 120.200 -0.006 0.000 2.219 362 E HA -0.259 4.161 4.350 0.116 0.000 0.198 362 E C 0.620 177.131 176.600 -0.149 0.000 0.998 362 E CA 1.674 58.085 56.400 0.019 0.000 0.818 362 E CB -0.107 29.710 29.700 0.194 0.000 0.741 362 E HN 0.642 nan 8.360 nan 0.000 0.477 363 D N -0.235 120.020 120.400 -0.241 0.000 2.336 363 D HA -0.090 4.619 4.640 0.116 0.000 0.229 363 D C 1.286 177.432 176.300 -0.258 0.000 1.061 363 D CA 0.048 53.814 54.000 -0.389 0.000 0.875 363 D CB -0.440 40.228 40.800 -0.220 0.000 0.904 363 D HN 0.448 nan 8.370 nan 0.000 0.525 364 H N 1.356 120.269 119.070 -0.263 0.000 2.254 364 H HA -0.194 4.432 4.556 0.117 0.000 0.294 364 H C 2.134 177.331 175.328 -0.219 0.000 1.071 364 H CA 2.505 58.424 56.048 -0.214 0.000 1.228 364 H CB 0.294 29.942 29.762 -0.190 0.000 1.358 364 H HN 0.067 nan 8.280 nan 0.000 0.495 365 K N 0.201 120.597 120.400 -0.007 0.000 2.063 365 K HA -0.175 4.214 4.320 0.116 0.000 0.208 365 K C 2.279 178.797 176.600 -0.136 0.000 1.048 365 K CA 1.296 57.533 56.287 -0.083 0.000 0.928 365 K CB -0.345 32.081 32.500 -0.123 0.000 0.713 365 K HN 0.384 nan 8.250 nan 0.000 0.442 366 A N 0.378 123.056 122.820 -0.237 0.000 1.917 366 A HA -0.168 4.222 4.320 0.116 0.000 0.219 366 A C 2.280 179.723 177.584 -0.236 0.000 1.182 366 A CA 2.074 53.959 52.037 -0.254 0.000 0.633 366 A CB -0.799 17.946 19.000 -0.424 0.000 0.819 366 A HN 0.192 nan 8.150 nan 0.000 0.448 367 V N -0.980 118.749 119.914 -0.308 0.000 2.283 367 V HA -0.175 4.014 4.120 0.116 0.000 0.243 367 V C 2.753 178.705 176.094 -0.236 0.000 1.039 367 V CA 2.095 64.145 62.300 -0.416 0.000 1.016 367 V CB -0.870 30.599 31.823 -0.590 0.000 0.650 367 V HN 0.568 nan 8.190 nan 0.000 0.449 368 S N 0.168 115.794 115.700 -0.122 0.000 2.369 368 S HA -0.298 4.241 4.470 0.116 0.000 0.225 368 S C 1.737 176.327 174.600 -0.017 0.000 1.043 368 S CA 2.201 60.387 58.200 -0.023 0.000 1.074 368 S CB -0.560 62.673 63.200 0.055 0.000 0.962 368 S HN 0.671 nan 8.310 nan 0.000 0.433 369 D N 0.395 120.765 120.400 -0.050 0.000 2.133 369 D HA -0.131 4.578 4.640 0.116 0.000 0.195 369 D C 2.099 178.389 176.300 -0.016 0.000 0.997 369 D CA 1.189 55.169 54.000 -0.034 0.000 0.840 369 D CB -0.414 40.351 40.800 -0.057 0.000 0.947 369 D HN 0.287 nan 8.370 nan 0.000 0.452 370 Q N -0.369 119.381 119.800 -0.082 0.000 2.083 370 Q HA 0.045 4.454 4.340 0.116 0.000 0.198 370 Q C 2.056 177.969 176.000 -0.146 0.000 0.969 370 Q CA 1.047 56.777 55.803 -0.122 0.000 0.838 370 Q CB -0.145 28.489 28.738 -0.174 0.000 0.900 370 Q HN 0.279 nan 8.270 nan 0.000 0.436 371 M N -1.216 118.319 119.600 -0.108 0.000 2.117 371 M HA -0.177 4.372 4.480 0.116 0.000 0.262 371 M C 1.773 178.006 176.300 -0.111 0.000 1.065 371 M CA 1.565 56.835 55.300 -0.051 0.000 1.114 371 M CB -0.451 32.114 32.600 -0.059 0.000 1.361 371 M HN 0.276 nan 8.290 nan 0.000 0.408 372 Y N 0.899 121.111 120.300 -0.146 0.000 2.060 372 Y HA -0.254 4.364 4.550 0.114 0.000 0.276 372 Y C 2.526 178.375 175.900 -0.085 0.000 1.127 372 Y CA 2.153 60.188 58.100 -0.109 0.000 1.104 372 Y CB -0.489 37.942 38.460 -0.049 0.000 0.983 372 Y HN 0.183 nan 8.280 nan 0.000 0.483 373 A N 0.008 122.907 122.820 0.132 0.000 1.978 373 A HA -0.147 4.242 4.320 0.116 0.000 0.220 373 A C 2.377 179.928 177.584 -0.056 0.000 1.170 373 A CA 1.800 53.870 52.037 0.055 0.000 0.636 373 A CB -1.724 17.321 19.000 0.075 0.000 0.810 373 A HN 0.659 nan 8.150 nan 0.000 0.448 374 G N -1.574 107.113 108.800 -0.188 0.000 2.434 374 G HA2 -0.252 3.777 3.960 0.116 0.000 0.214 374 G HA3 -0.252 3.777 3.960 0.116 0.000 0.214 374 G C 1.555 176.321 174.900 -0.224 0.000 1.202 374 G CA 1.176 45.991 45.100 -0.474 0.000 0.788 374 G HN 0.579 nan 8.290 nan 0.000 0.539 375 Y N 2.244 122.437 120.300 -0.178 0.000 2.224 375 Y HA 0.026 4.643 4.550 0.112 0.000 0.289 375 Y C 2.866 178.624 175.900 -0.236 0.000 1.146 375 Y CA 1.101 59.056 58.100 -0.242 0.000 1.182 375 Y CB -0.390 37.531 38.460 -0.898 0.000 0.983 375 Y HN 0.259 nan 8.280 nan 0.000 0.524 376 A N 0.184 122.793 122.820 -0.352 0.000 1.883 376 A HA -0.280 4.110 4.320 0.116 0.000 0.217 376 A C 2.246 179.692 177.584 -0.230 0.000 1.186 376 A CA 2.113 53.937 52.037 -0.356 0.000 0.624 376 A CB -0.950 17.887 19.000 -0.272 0.000 0.822 376 A HN 0.647 nan 8.150 nan 0.000 0.444 377 E N -0.887 119.266 120.200 -0.078 0.000 2.028 377 E HA -0.043 4.376 4.350 0.116 0.000 0.190 377 E C 2.139 178.757 176.600 0.030 0.000 0.984 377 E CA 0.946 57.364 56.400 0.031 0.000 0.800 377 E CB -0.546 29.278 29.700 0.207 0.000 0.758 377 E HN 0.459 nan 8.360 nan 0.000 0.448 378 G N 1.110 109.962 108.800 0.086 0.000 2.545 378 G HA2 -0.378 3.652 3.960 0.116 0.000 0.222 378 G HA3 -0.378 3.652 3.960 0.116 0.000 0.222 378 G C 1.697 176.550 174.900 -0.077 0.000 1.126 378 G CA 1.137 46.278 45.100 0.068 0.000 0.754 378 G HN 0.226 nan 8.290 nan 0.000 0.583 379 R N 0.069 120.408 120.500 -0.268 0.000 2.090 379 R HA -0.046 4.363 4.340 0.116 0.000 0.228 379 R C 1.969 178.176 176.300 -0.156 0.000 1.110 379 R CA 1.509 57.427 56.100 -0.302 0.000 0.973 379 R CB -0.126 29.830 30.300 -0.574 0.000 0.869 379 R HN 0.223 nan 8.270 nan 0.000 0.440 380 D N 0.453 120.775 120.400 -0.129 0.000 2.183 380 D HA -0.113 4.596 4.640 0.116 0.000 0.203 380 D C 1.832 178.104 176.300 -0.047 0.000 0.969 380 D CA 0.858 54.813 54.000 -0.076 0.000 0.842 380 D CB -0.002 40.757 40.800 -0.067 0.000 0.957 380 D HN 0.283 nan 8.370 nan 0.000 0.484 381 L N 0.362 121.565 121.223 -0.033 0.000 2.275 381 L HA -0.038 4.372 4.340 0.116 0.000 0.215 381 L C 2.364 179.229 176.870 -0.007 0.000 1.119 381 L CA 0.610 55.443 54.840 -0.013 0.000 0.790 381 L CB -0.134 41.934 42.059 0.015 0.000 0.919 381 L HN -0.106 nan 8.230 nan 0.000 0.443 382 R N -0.148 120.342 120.500 -0.017 0.000 2.193 382 R HA -0.108 4.301 4.340 0.116 0.000 0.229 382 R C 2.274 178.570 176.300 -0.008 0.000 1.110 382 R CA 1.046 57.140 56.100 -0.009 0.000 0.988 382 R CB -0.424 29.865 30.300 -0.018 0.000 0.871 382 R HN 0.440 nan 8.270 nan 0.000 0.458 383 G N 0.662 109.453 108.800 -0.015 0.000 2.396 383 G HA2 -0.196 3.834 3.960 0.116 0.000 0.214 383 G HA3 -0.196 3.834 3.960 0.116 0.000 0.214 383 G C 1.252 176.148 174.900 -0.008 0.000 1.166 383 G CA -0.067 45.026 45.100 -0.011 0.000 0.793 383 G HN 0.137 nan 8.290 nan 0.000 0.533 384 L N 1.159 122.375 121.223 -0.011 0.000 2.191 384 L HA -0.026 4.384 4.340 0.116 0.000 0.212 384 L C 2.840 179.708 176.870 -0.003 0.000 1.103 384 L CA 1.109 55.943 54.840 -0.010 0.000 0.769 384 L CB -0.072 41.978 42.059 -0.015 0.000 0.908 384 L HN 0.105 nan 8.230 nan 0.000 0.438 385 V N -0.926 118.989 119.914 0.002 0.000 2.453 385 V HA -0.184 4.006 4.120 0.116 0.000 0.247 385 V C 2.659 178.757 176.094 0.006 0.000 1.048 385 V CA 1.360 63.664 62.300 0.007 0.000 1.049 385 V CB -1.467 30.364 31.823 0.013 0.000 0.672 385 V HN 0.513 nan 8.190 nan 0.000 0.457 386 A N 0.009 122.831 122.820 0.005 0.000 1.969 386 A HA -0.058 4.331 4.320 0.116 0.000 0.218 386 A C 2.178 179.764 177.584 0.003 0.000 1.169 386 A CA 1.518 53.558 52.037 0.005 0.000 0.635 386 A CB -0.422 18.581 19.000 0.004 0.000 0.810 386 A HN 0.513 nan 8.150 nan 0.000 0.445 387 I N -0.336 120.235 120.570 0.001 0.000 2.188 387 I HA -0.155 4.084 4.170 0.116 0.000 0.237 387 I C 2.389 178.506 176.117 -0.000 0.000 1.073 387 I CA 1.627 62.927 61.300 -0.001 0.000 1.359 387 I CB -0.205 37.793 38.000 -0.004 0.000 1.083 387 I HN 0.284 nan 8.210 nan 0.000 0.412 388 V N -1.578 118.336 119.914 -0.001 0.000 3.307 388 V HA 0.533 4.722 4.120 0.116 0.000 0.253 388 V C 0.829 176.925 176.094 0.002 0.000 1.149 388 V CA 0.394 62.694 62.300 -0.000 0.000 1.112 388 V CB -0.636 31.185 31.823 -0.003 0.000 0.777 388 V HN 0.556 nan 8.190 nan 0.000 0.464 389 G N 0.233 109.036 108.800 0.005 0.000 2.576 389 G HA2 -0.112 3.918 3.960 0.116 0.000 0.686 389 G HA3 -0.112 3.918 3.960 0.116 0.000 0.686 389 G C -0.243 174.663 174.900 0.010 0.000 1.242 389 G CA -0.041 45.064 45.100 0.007 0.000 0.819 389 G HN 0.267 nan 8.290 nan 0.000 0.655 390 K N -0.238 120.170 120.400 0.013 0.000 2.147 390 K HA 0.019 4.408 4.320 0.116 0.000 0.205 390 K C 1.981 178.592 176.600 0.018 0.000 1.049 390 K CA 2.075 58.372 56.287 0.018 0.000 0.936 390 K CB 0.007 32.519 32.500 0.020 0.000 0.722 390 K HN 0.576 nan 8.250 nan 0.000 0.446 391 E N -1.445 118.764 120.200 0.014 0.000 2.463 391 E HA 0.093 4.512 4.350 0.116 0.000 0.193 391 E C 0.547 177.153 176.600 0.010 0.000 1.041 391 E CA 0.154 56.562 56.400 0.014 0.000 0.879 391 E CB 0.778 30.486 29.700 0.013 0.000 0.997 391 E HN 0.270 nan 8.360 nan 0.000 0.478 392 A N 0.477 123.302 122.820 0.008 0.000 2.431 392 A HA 0.231 4.620 4.320 0.116 0.000 0.239 392 A C 0.674 178.260 177.584 0.002 0.000 1.230 392 A CA -0.275 51.764 52.037 0.004 0.000 0.928 392 A CB 0.308 19.310 19.000 0.002 0.000 1.006 392 A HN 0.076 nan 8.150 nan 0.000 0.520 393 L N 0.581 121.807 121.223 0.006 0.000 2.436 393 L HA 0.236 4.646 4.340 0.116 0.000 0.265 393 L C 1.072 177.943 176.870 0.003 0.000 1.168 393 L CA -0.287 54.555 54.840 0.004 0.000 0.815 393 L CB 1.337 43.404 42.059 0.013 0.000 1.109 393 L HN 0.257 nan 8.230 nan 0.000 0.462 394 S N 0.917 116.612 115.700 -0.008 0.000 2.572 394 S HA -0.007 4.532 4.470 0.116 0.000 0.279 394 S C 1.121 175.724 174.600 0.006 0.000 1.341 394 S CA -0.411 57.782 58.200 -0.010 0.000 1.043 394 S CB 0.724 63.904 63.200 -0.033 0.000 0.887 394 S HN 0.675 nan 8.310 nan 0.000 0.516 395 E N 2.802 123.010 120.200 0.013 0.000 2.160 395 E HA -0.180 4.240 4.350 0.116 0.000 0.195 395 E C 2.085 178.714 176.600 0.048 0.000 0.991 395 E CA 0.783 57.204 56.400 0.034 0.000 0.810 395 E CB -0.118 29.601 29.700 0.031 0.000 0.742 395 E HN 0.683 nan 8.360 nan 0.000 0.466 396 R N 0.893 121.402 120.500 0.016 0.000 2.073 396 R HA -0.168 4.241 4.340 0.116 0.000 0.234 396 R C 1.382 177.687 176.300 0.008 0.000 1.134 396 R CA 1.982 58.080 56.100 -0.002 0.000 0.952 396 R CB -0.057 30.188 30.300 -0.092 0.000 0.850 396 R HN 0.018 nan 8.270 nan 0.000 0.433 397 D N -0.511 119.871 120.400 -0.030 0.000 2.178 397 D HA -0.100 4.610 4.640 0.116 0.000 0.202 397 D C 1.868 178.230 176.300 0.102 0.000 0.974 397 D CA 1.829 55.823 54.000 -0.010 0.000 0.841 397 D CB -0.230 40.546 40.800 -0.039 0.000 0.953 397 D HN 0.462 nan 8.370 nan 0.000 0.478 398 T N -1.367 113.244 114.554 0.095 0.000 2.857 398 T HA -0.073 4.346 4.350 0.116 0.000 0.266 398 T C 1.890 176.689 174.700 0.166 0.000 1.048 398 T CA 0.823 62.990 62.100 0.112 0.000 1.139 398 T CB -0.080 68.838 68.868 0.084 0.000 0.874 398 T HN -0.119 nan 8.240 nan 0.000 0.455 399 K N 0.067 120.590 120.400 0.205 0.000 2.288 399 K HA 0.271 4.661 4.320 0.116 0.000 0.201 399 K C 1.569 178.344 176.600 0.292 0.000 1.048 399 K CA 0.545 56.982 56.287 0.251 0.000 0.956 399 K CB -0.446 32.199 32.500 0.241 0.000 0.746 399 K HN 0.322 nan 8.250 nan 0.000 0.461 400 F N 0.341 120.332 119.950 0.069 0.000 2.187 400 F HA -0.012 4.578 4.527 0.106 0.000 0.295 400 F C 1.916 177.781 175.800 0.109 0.000 1.091 400 F CA 0.687 58.719 58.000 0.053 0.000 1.308 400 F CB -0.417 38.570 39.000 -0.021 0.000 1.030 400 F HN -0.048 nan 8.300 nan 0.000 0.487 401 L N 0.076 121.448 121.223 0.249 0.000 1.971 401 L HA -0.282 4.128 4.340 0.116 0.000 0.215 401 L C 2.200 179.151 176.870 0.136 0.000 1.072 401 L CA 1.907 56.836 54.840 0.147 0.000 0.758 401 L CB -0.434 41.688 42.059 0.105 0.000 0.889 401 L HN 0.163 nan 8.230 nan 0.000 0.433 402 E N -0.835 119.450 120.200 0.141 0.000 2.204 402 E HA -0.269 4.151 4.350 0.116 0.000 0.195 402 E C 1.898 178.546 176.600 0.079 0.000 0.990 402 E CA 1.328 57.785 56.400 0.095 0.000 0.821 402 E CB -0.203 29.555 29.700 0.097 0.000 0.750 402 E HN 0.567 nan 8.360 nan 0.000 0.477 403 F N 1.399 121.339 119.950 -0.016 0.000 2.134 403 F HA -0.202 4.395 4.527 0.117 0.000 0.299 403 F C 2.204 178.042 175.800 0.063 0.000 1.097 403 F CA 1.385 59.362 58.000 -0.038 0.000 1.264 403 F CB -0.113 38.801 39.000 -0.144 0.000 1.001 403 F HN -0.046 nan 8.300 nan 0.000 0.479 404 A N 0.062 122.977 122.820 0.158 0.000 1.972 404 A HA -0.191 4.199 4.320 0.116 0.000 0.219 404 A C 1.744 179.440 177.584 0.186 0.000 1.169 404 A CA 2.033 54.203 52.037 0.221 0.000 0.635 404 A CB -0.989 18.052 19.000 0.069 0.000 0.810 404 A HN 0.481 nan 8.150 nan 0.000 0.446 405 D N 0.059 120.503 120.400 0.073 0.000 2.097 405 D HA -0.108 4.602 4.640 0.116 0.000 0.195 405 D C 1.813 178.098 176.300 -0.026 0.000 0.989 405 D CA 1.053 55.074 54.000 0.035 0.000 0.827 405 D CB -0.318 40.490 40.800 0.013 0.000 0.966 405 D HN 0.414 nan 8.370 nan 0.000 0.456 406 L N -0.490 120.665 121.223 -0.114 0.000 2.046 406 L HA -0.115 4.294 4.340 0.116 0.000 0.208 406 L C 2.174 178.927 176.870 -0.195 0.000 1.077 406 L CA 0.746 55.476 54.840 -0.184 0.000 0.747 406 L CB -0.308 41.582 42.059 -0.281 0.000 0.896 406 L HN 0.018 nan 8.230 nan 0.000 0.432 407 F N 0.839 120.516 119.950 -0.456 0.000 2.102 407 F HA -0.257 4.337 4.527 0.111 0.000 0.298 407 F C 2.434 178.098 175.800 -0.226 0.000 1.105 407 F CA 1.829 59.562 58.000 -0.444 0.000 1.239 407 F CB 0.042 38.674 39.000 -0.613 0.000 0.991 407 F HN 0.053 nan 8.300 nan 0.000 0.474 408 E N -0.445 119.729 120.200 -0.042 0.000 2.047 408 E HA -0.239 4.180 4.350 0.116 0.000 0.191 408 E C 1.736 178.277 176.600 -0.099 0.000 0.987 408 E CA 1.404 57.764 56.400 -0.067 0.000 0.799 408 E CB -0.268 29.470 29.700 0.063 0.000 0.752 408 E HN 0.444 nan 8.360 nan 0.000 0.449 409 D N 0.403 120.759 120.400 -0.074 0.000 2.123 409 D HA -0.115 4.594 4.640 0.116 0.000 0.200 409 D C 1.810 178.058 176.300 -0.087 0.000 0.976 409 D CA 1.213 55.173 54.000 -0.066 0.000 0.831 409 D CB 0.215 40.985 40.800 -0.049 0.000 0.974 409 D HN -0.092 nan 8.370 nan 0.000 0.469 410 K N -1.904 118.433 120.400 -0.105 0.000 2.350 410 K HA 0.072 4.461 4.320 0.116 0.000 0.196 410 K C 1.615 178.145 176.600 -0.116 0.000 1.084 410 K CA -0.140 56.093 56.287 -0.090 0.000 0.967 410 K CB 0.220 32.685 32.500 -0.057 0.000 0.950 410 K HN 0.126 nan 8.250 nan 0.000 0.512 411 F N 0.692 120.423 119.950 -0.365 0.000 2.222 411 F HA -0.066 4.533 4.527 0.119 0.000 0.285 411 F C 1.783 177.295 175.800 -0.481 0.000 1.068 411 F CA 0.677 58.392 58.000 -0.475 0.000 1.265 411 F CB -0.037 38.500 39.000 -0.772 0.000 1.087 411 F HN -0.312 nan 8.300 nan 0.000 0.511 412 V N 0.858 120.511 119.914 -0.434 0.000 2.295 412 V HA -0.180 4.010 4.120 0.116 0.000 0.246 412 V C 1.250 177.165 176.094 -0.298 0.000 1.049 412 V CA 1.260 63.331 62.300 -0.383 0.000 1.024 412 V CB -0.678 30.968 31.823 -0.294 0.000 0.648 412 V HN 0.063 nan 8.190 nan 0.000 0.447 413 R N 2.117 122.488 120.500 -0.216 0.000 2.343 413 R HA 0.160 4.569 4.340 0.116 0.000 0.326 413 R C 0.078 176.292 176.300 -0.144 0.000 1.055 413 R CA 0.158 56.175 56.100 -0.139 0.000 0.961 413 R CB 0.124 30.377 30.300 -0.078 0.000 0.978 413 R HN 0.713 nan 8.270 nan 0.000 0.443 414 Q N 1.826 121.559 119.800 -0.111 0.000 2.456 414 Q HA 0.500 4.909 4.340 0.116 0.000 0.283 414 Q C -0.316 175.731 176.000 0.079 0.000 1.084 414 Q CA -1.082 54.685 55.803 -0.060 0.000 0.801 414 Q CB 1.512 30.174 28.738 -0.125 0.000 1.434 414 Q HN 0.516 nan 8.270 nan 0.000 0.419 415 G N 0.119 108.973 108.800 0.090 0.000 2.699 415 G HA2 -0.052 3.978 3.960 0.116 0.000 0.246 415 G HA3 -0.052 3.978 3.960 0.116 0.000 0.246 415 G C -0.542 174.545 174.900 0.311 0.000 1.219 415 G CA -0.399 44.803 45.100 0.171 0.000 0.866 415 G HN 0.844 nan 8.290 nan 0.000 0.572 416 W N -0.174 121.177 121.300 0.084 0.000 2.658 416 W HA 0.091 4.820 4.660 0.115 0.000 0.263 416 W C 1.406 177.938 176.519 0.021 0.000 1.274 416 W CA 0.086 57.483 57.345 0.087 0.000 1.343 416 W CB -0.052 29.368 29.460 -0.066 0.000 1.106 416 W HN 0.533 nan 8.180 nan 0.000 0.615 417 N N 0.214 118.935 118.700 0.035 0.000 2.458 417 N HA 0.024 4.833 4.740 0.116 0.000 0.274 417 N C -0.763 174.719 175.510 -0.047 0.000 1.242 417 N CA -0.096 52.893 53.050 -0.101 0.000 0.904 417 N CB 0.221 38.629 38.487 -0.132 0.000 1.206 417 N HN -0.008 nan 8.380 nan 0.000 0.510 418 E N 1.085 121.283 120.200 -0.003 0.000 2.073 418 E HA 0.146 4.565 4.350 0.116 0.000 0.269 418 E C -0.866 175.714 176.600 -0.033 0.000 0.917 418 E CA -0.476 55.914 56.400 -0.016 0.000 0.757 418 E CB 0.359 30.056 29.700 -0.004 0.000 1.111 418 E HN 0.094 nan 8.360 nan 0.000 0.410 419 N N 4.321 122.993 118.700 -0.046 0.000 3.234 419 N HA 0.084 4.894 4.740 0.116 0.000 0.272 419 N C -0.978 174.507 175.510 -0.042 0.000 1.254 419 N CA -0.343 52.679 53.050 -0.047 0.000 1.087 419 N CB 0.130 38.585 38.487 -0.054 0.000 1.356 419 N HN 0.368 nan 8.380 nan 0.000 0.511 420 R N 0.931 121.399 120.500 -0.053 0.000 2.483 420 R HA 0.039 4.448 4.340 0.116 0.000 0.329 420 R C -0.030 176.254 176.300 -0.028 0.000 0.961 420 R CA 0.330 56.397 56.100 -0.055 0.000 1.041 420 R CB -0.186 30.052 30.300 -0.104 0.000 0.930 420 R HN 0.329 nan 8.270 nan 0.000 0.413 421 T N 3.947 118.495 114.554 -0.010 0.000 2.916 421 T HA -0.033 4.387 4.350 0.116 0.000 0.303 421 T C 1.716 176.429 174.700 0.021 0.000 1.025 421 T CA -0.457 61.652 62.100 0.015 0.000 1.142 421 T CB 0.640 69.518 68.868 0.017 0.000 0.947 421 T HN 0.478 nan 8.240 nan 0.000 0.544 422 I N 2.409 123.010 120.570 0.052 0.000 2.285 422 I HA -0.256 3.984 4.170 0.116 0.000 0.253 422 I C 2.000 178.103 176.117 -0.023 0.000 1.104 422 I CA 1.788 63.101 61.300 0.022 0.000 1.372 422 I CB -0.228 37.787 38.000 0.026 0.000 1.057 422 I HN 0.668 nan 8.210 nan 0.000 0.431 423 E N 0.540 120.745 120.200 0.007 0.000 2.031 423 E HA -0.220 4.199 4.350 0.116 0.000 0.193 423 E C 1.819 178.444 176.600 0.043 0.000 0.994 423 E CA 1.919 58.335 56.400 0.027 0.000 0.800 423 E CB -0.342 29.385 29.700 0.045 0.000 0.752 423 E HN 0.628 nan 8.360 nan 0.000 0.447 424 D N -0.488 119.929 120.400 0.029 0.000 2.104 424 D HA -0.158 4.552 4.640 0.116 0.000 0.194 424 D C 1.808 178.126 176.300 0.029 0.000 0.994 424 D CA 1.873 55.890 54.000 0.028 0.000 0.830 424 D CB -0.447 40.352 40.800 -0.002 0.000 0.959 424 D HN 0.075 nan 8.370 nan 0.000 0.452 425 T N 0.610 115.161 114.554 -0.005 0.000 2.624 425 T HA -0.197 4.222 4.350 0.116 0.000 0.268 425 T C 1.862 176.628 174.700 0.110 0.000 1.041 425 T CA 0.986 63.090 62.100 0.006 0.000 1.159 425 T CB -0.448 68.402 68.868 -0.029 0.000 0.863 425 T HN 0.019 nan 8.240 nan 0.000 0.434 426 L N 0.668 121.896 121.223 0.009 0.000 2.093 426 L HA -0.011 4.399 4.340 0.116 0.000 0.208 426 L C 2.708 179.650 176.870 0.121 0.000 1.085 426 L CA 1.421 56.245 54.840 -0.026 0.000 0.755 426 L CB -0.475 41.536 42.059 -0.080 0.000 0.904 426 L HN 0.114 nan 8.230 nan 0.000 0.435 427 E N -0.188 120.126 120.200 0.190 0.000 2.072 427 E HA -0.144 4.276 4.350 0.116 0.000 0.191 427 E C 2.334 179.071 176.600 0.228 0.000 0.985 427 E CA 1.226 57.786 56.400 0.267 0.000 0.801 427 E CB -0.208 29.599 29.700 0.178 0.000 0.750 427 E HN 0.475 nan 8.360 nan 0.000 0.452 428 I N 0.607 121.280 120.570 0.173 0.000 2.335 428 I HA -0.203 4.037 4.170 0.116 0.000 0.251 428 I C 2.445 178.681 176.117 0.198 0.000 1.129 428 I CA 1.177 62.586 61.300 0.182 0.000 1.402 428 I CB -0.568 37.534 38.000 0.171 0.000 1.069 428 I HN 0.092 nan 8.210 nan 0.000 0.424 429 G N 0.426 109.314 108.800 0.147 0.000 2.480 429 G HA2 -0.264 3.765 3.960 0.116 0.000 0.216 429 G HA3 -0.264 3.765 3.960 0.116 0.000 0.216 429 G C 1.362 176.250 174.900 -0.020 0.000 1.200 429 G CA 0.593 45.646 45.100 -0.079 0.000 0.782 429 G HN 0.412 nan 8.290 nan 0.000 0.554 430 W N 0.829 122.182 121.300 0.089 0.000 2.338 430 W HA -0.065 4.648 4.660 0.088 0.000 0.304 430 W C 3.135 179.692 176.519 0.063 0.000 1.212 430 W CA 0.918 58.319 57.345 0.093 0.000 1.264 430 W CB -0.007 29.502 29.460 0.081 0.000 1.142 430 W HN 0.170 nan 8.180 nan 0.000 0.512 431 Q N 0.181 120.152 119.800 0.285 0.000 2.135 431 Q HA -0.192 4.218 4.340 0.116 0.000 0.204 431 Q C 2.079 178.208 176.000 0.215 0.000 0.981 431 Q CA 2.048 57.967 55.803 0.192 0.000 0.856 431 Q CB -0.757 28.069 28.738 0.147 0.000 0.902 431 Q HN 0.627 nan 8.270 nan 0.000 0.425 432 I N -3.438 117.262 120.570 0.216 0.000 3.226 432 I HA -0.023 4.216 4.170 0.116 0.000 0.277 432 I C 1.775 178.166 176.117 0.456 0.000 1.243 432 I CA 0.374 61.829 61.300 0.258 0.000 1.459 432 I CB -0.246 37.788 38.000 0.056 0.000 1.093 432 I HN -0.047 nan 8.210 nan 0.000 0.453 433 L N 1.866 123.314 121.223 0.374 0.000 2.551 433 L HA -0.048 4.362 4.340 0.116 0.000 0.228 433 L C 2.555 179.660 176.870 0.392 0.000 1.153 433 L CA 1.390 56.422 54.840 0.320 0.000 0.851 433 L CB -0.685 41.509 42.059 0.225 0.000 0.959 433 L HN 0.492 nan 8.230 nan 0.000 0.451 434 T N -5.560 109.207 114.554 0.355 0.000 3.023 434 T HA -0.144 4.275 4.350 0.116 0.000 0.266 434 T C 1.622 176.450 174.700 0.214 0.000 1.093 434 T CA 0.681 62.947 62.100 0.276 0.000 1.129 434 T CB -0.229 68.689 68.868 0.084 0.000 0.899 434 T HN 0.293 nan 8.240 nan 0.000 0.491 435 H N 1.560 120.742 119.070 0.187 0.000 2.363 435 H HA 0.261 4.896 4.556 0.132 0.000 0.301 435 H C 0.384 175.785 175.328 0.122 0.000 1.074 435 H CA 0.906 57.050 56.048 0.160 0.000 1.354 435 H CB -0.372 29.508 29.762 0.197 0.000 1.397 435 H HN 0.382 nan 8.280 nan 0.000 0.516 436 L N 1.190 122.515 121.223 0.171 0.000 2.349 436 L HA 0.317 4.727 4.340 0.116 0.000 0.275 436 L C -2.324 174.598 176.870 0.086 0.000 1.115 436 L CA -2.375 52.493 54.840 0.046 0.000 0.820 436 L CB -0.297 41.585 42.059 -0.295 0.000 1.135 436 L HN -0.080 nan 8.230 nan 0.000 0.445 437 P HA 0.022 nan 4.420 nan 0.000 0.266 437 P C 0.023 177.365 177.300 0.070 0.000 1.195 437 P CA -0.026 63.130 63.100 0.093 0.000 0.768 437 P CB 0.833 32.589 31.700 0.092 0.000 0.838 438 E N 1.742 121.970 120.200 0.047 0.000 2.077 438 E HA -0.197 4.223 4.350 0.116 0.000 0.193 438 E C 1.596 178.202 176.600 0.011 0.000 0.989 438 E CA 1.480 57.882 56.400 0.004 0.000 0.800 438 E CB -0.365 29.322 29.700 -0.022 0.000 0.746 438 E HN 0.628 nan 8.360 nan 0.000 0.452 439 N N 0.336 119.049 118.700 0.022 0.000 2.609 439 N HA -0.176 4.633 4.740 0.116 0.000 0.190 439 N C 1.431 176.958 175.510 0.029 0.000 1.157 439 N CA 0.446 53.508 53.050 0.020 0.000 0.918 439 N CB 0.117 38.613 38.487 0.016 0.000 0.978 439 N HN 0.055 nan 8.380 nan 0.000 0.448 440 Q N 0.348 120.179 119.800 0.051 0.000 2.217 440 Q HA 0.291 4.701 4.340 0.116 0.000 0.217 440 Q C -0.352 175.700 176.000 0.087 0.000 0.844 440 Q CA -0.214 55.638 55.803 0.082 0.000 0.957 440 Q CB 0.302 29.132 28.738 0.154 0.000 1.127 440 Q HN 0.202 nan 8.270 nan 0.000 0.503 441 L N 1.312 122.560 121.223 0.041 0.000 2.574 441 L HA 0.161 4.570 4.340 0.116 0.000 0.281 441 L C 1.466 178.348 176.870 0.019 0.000 1.212 441 L CA 0.815 55.662 54.840 0.012 0.000 1.082 441 L CB -0.430 41.633 42.059 0.006 0.000 1.362 441 L HN 0.376 nan 8.230 nan 0.000 0.451 442 G N 2.652 111.466 108.800 0.023 0.000 3.465 442 G HA2 -0.400 3.630 3.960 0.116 0.000 0.274 442 G HA3 -0.400 3.630 3.960 0.116 0.000 0.274 442 G C 1.389 176.302 174.900 0.022 0.000 0.930 442 G CA 0.948 46.061 45.100 0.021 0.000 0.808 442 G HN 0.558 nan 8.290 nan 0.000 1.233 443 R N 0.107 120.619 120.500 0.021 0.000 2.549 443 R HA 0.221 4.630 4.340 0.116 0.000 0.399 443 R C 1.021 177.355 176.300 0.057 0.000 0.964 443 R CA -0.124 55.995 56.100 0.032 0.000 1.173 443 R CB 0.273 30.585 30.300 0.021 0.000 1.535 443 R HN 0.625 nan 8.270 nan 0.000 0.551 444 I N 0.363 120.974 120.570 0.069 0.000 2.872 444 I HA 0.069 4.309 4.170 0.116 0.000 0.291 444 I C 0.415 176.642 176.117 0.183 0.000 1.216 444 I CA 0.040 61.423 61.300 0.138 0.000 1.424 444 I CB 0.006 38.103 38.000 0.163 0.000 1.351 444 I HN -0.146 nan 8.210 nan 0.000 0.592 445 D N 3.418 124.003 120.400 0.308 0.000 2.341 445 D HA 0.040 4.750 4.640 0.116 0.000 0.245 445 D C 0.991 177.385 176.300 0.156 0.000 1.106 445 D CA -0.120 54.002 54.000 0.204 0.000 0.905 445 D CB 0.796 41.688 40.800 0.154 0.000 1.202 445 D HN 0.455 nan 8.370 nan 0.000 0.426 446 N N 2.083 120.822 118.700 0.064 0.000 2.149 446 N HA -0.178 4.632 4.740 0.116 0.000 0.188 446 N C 1.324 176.848 175.510 0.023 0.000 1.019 446 N CA 0.881 53.955 53.050 0.039 0.000 0.857 446 N CB -0.052 38.439 38.487 0.007 0.000 0.997 446 N HN 0.474 nan 8.380 nan 0.000 0.426 447 K N -0.521 119.852 120.400 -0.044 0.000 2.097 447 K HA -0.123 4.267 4.320 0.116 0.000 0.206 447 K C 1.719 178.319 176.600 0.000 0.000 1.049 447 K CA 1.041 57.273 56.287 -0.093 0.000 0.933 447 K CB -0.142 32.232 32.500 -0.210 0.000 0.717 447 K HN 0.317 nan 8.250 nan 0.000 0.442 448 Y N 0.615 121.021 120.300 0.176 0.000 2.242 448 Y HA -0.192 4.423 4.550 0.108 0.000 0.291 448 Y C 2.114 178.199 175.900 0.309 0.000 1.137 448 Y CA 0.840 59.122 58.100 0.303 0.000 1.181 448 Y CB -0.050 38.574 38.460 0.273 0.000 0.989 448 Y HN 0.011 nan 8.280 nan 0.000 0.527 449 I N 0.280 121.055 120.570 0.342 0.000 2.141 449 I HA -0.313 3.927 4.170 0.116 0.000 0.236 449 I C 2.685 178.800 176.117 -0.004 0.000 1.071 449 I CA 1.563 62.960 61.300 0.162 0.000 1.345 449 I CB -0.830 37.224 38.000 0.091 0.000 1.066 449 I HN 0.235 nan 8.210 nan 0.000 0.406 450 Q N 1.886 121.686 119.800 -0.000 0.000 2.197 450 Q HA -0.303 4.107 4.340 0.116 0.000 0.207 450 Q C 2.044 177.986 176.000 -0.097 0.000 0.984 450 Q CA 1.937 57.717 55.803 -0.039 0.000 0.869 450 Q CB -0.441 28.276 28.738 -0.035 0.000 0.906 450 Q HN 0.519 nan 8.270 nan 0.000 0.426 451 K N -0.186 120.133 120.400 -0.136 0.000 2.067 451 K HA -0.052 4.338 4.320 0.116 0.000 0.203 451 K C 0.917 177.230 176.600 -0.478 0.000 1.048 451 K CA 0.813 56.913 56.287 -0.312 0.000 0.954 451 K CB 0.156 32.417 32.500 -0.398 0.000 0.737 451 K HN 0.261 nan 8.250 nan 0.000 0.444 452 Y N -0.686 119.397 120.300 -0.362 0.000 2.468 452 Y HA 0.132 4.747 4.550 0.108 0.000 0.268 452 Y C -0.100 175.083 175.900 -1.194 0.000 1.177 452 Y CA -0.352 57.315 58.100 -0.722 0.000 1.265 452 Y CB 0.321 38.357 38.460 -0.706 0.000 1.103 452 Y HN 0.084 nan 8.280 nan 0.000 0.522 453 H N 1.814 120.456 119.070 -0.712 0.000 2.467 453 H HA 0.336 4.915 4.556 0.038 0.000 0.326 453 H C -2.093 173.108 175.328 -0.210 0.000 1.094 453 H CA -2.469 53.300 56.048 -0.465 0.000 1.253 453 H CB 1.017 30.639 29.762 -0.234 0.000 1.439 453 H HN -0.008 nan 8.280 nan 0.000 0.479 454 P HA 0.000 nan 4.420 nan 0.000 0.216 454 P CA 0.000 62.982 63.100 -0.197 0.000 0.800 454 P CB 0.000 31.608 31.700 -0.154 0.000 0.726