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 3gg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LASYFIGVDV GTGSARAGVF DLQGRXVGQA SREITXFKPK ADFVEQSSEN DATA SEQUENCE IWQAVCNAVR DAVNQADINP IQVKGLGFDA TCSLVVLDKE GNPLTVSPSG DATA SEQUENCE RNEQNVIVWX DHRAITQAER INATKHPVLE FVGGVISPEX QTPKLLWLKQ DATA SEQUENCE HXPNTWSNVG HLFDLPDFLT WRATKDETRS LCSTVCKWTY LGHEDRWDPS DATA SEQUENCE YXXXVGLADL LDNNAAKIGA TVKPXGAPLG HGLSQRAASE XGLIPGTAVS DATA SEQUENCE VSIIDAHAGT IGILGASGVX XENANFDRRI ALIGGTSTAH XAXSRSAHFI DATA SEQUENCE SGIWGPYYSA ILPEYWLNEG GQSATGALID HIIQSHPCYP ALLEQAKNKG DATA SEQUENCE ETIYEALNYI LRQXAGEPEN IAFLTNDIHX LPYFHGNRSP RANPNLTGII DATA SEQUENCE TGLKLSTTPE DXALRYLATI QALALGTRHI IETXNQNGYN IDTXXASGGG DATA SEQUENCE TKNPIFVQEH ANATGCAXLL PEESEAXLLG SAXXGTVAAG VFESLPEAXA DATA SEQUENCE AXSRIGKTVT PQTNKIKAYY DRKYRVFHQX YHDHXRYQAL XQ 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.850 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 2 A N 1.138 123.941 122.820 -0.027 0.000 2.450 2 A HA 0.656 4.974 4.320 -0.003 0.000 0.255 2 A C -0.172 177.302 177.584 -0.184 0.000 1.096 2 A CA 0.253 52.222 52.037 -0.113 0.000 0.778 2 A CB -0.184 18.764 19.000 -0.086 0.000 1.031 2 A HN 0.577 nan 8.150 nan 0.000 0.494 3 S N 0.712 116.219 115.700 -0.321 0.000 2.565 3 S HA 0.682 5.150 4.470 -0.003 0.000 0.290 3 S C -1.054 173.137 174.600 -0.683 0.000 1.150 3 S CA -0.090 57.888 58.200 -0.370 0.000 1.058 3 S CB 0.600 63.653 63.200 -0.245 0.000 1.032 3 S HN 0.543 nan 8.310 nan 0.000 0.510 4 Y N 0.439 120.459 120.300 -0.467 0.000 2.602 4 Y HA 0.690 5.238 4.550 -0.003 0.000 0.342 4 Y C -0.773 174.690 175.900 -0.728 0.000 1.029 4 Y CA -1.029 56.865 58.100 -0.344 0.000 1.080 4 Y CB 1.344 39.715 38.460 -0.149 0.000 1.284 4 Y HN 0.561 nan 8.280 nan 0.000 0.485 5 F N 1.521 121.617 119.950 0.244 0.000 2.578 5 F HA 0.611 5.137 4.527 -0.002 0.000 0.311 5 F C -0.776 175.143 175.800 0.197 0.000 1.094 5 F CA -0.884 57.216 58.000 0.167 0.000 0.923 5 F CB 1.637 40.714 39.000 0.129 0.000 1.230 5 F HN 0.098 nan 8.300 nan 0.000 0.450 6 I N 1.829 122.548 120.570 0.250 0.000 2.404 6 I HA 0.572 4.740 4.170 -0.003 0.000 0.293 6 I C 0.118 176.279 176.117 0.073 0.000 0.992 6 I CA -0.638 60.744 61.300 0.136 0.000 1.149 6 I CB 1.800 39.794 38.000 -0.010 0.000 1.315 6 I HN 0.744 nan 8.210 nan 0.000 0.446 7 G N 5.511 114.398 108.800 0.146 0.000 2.416 7 G HA2 0.601 4.560 3.960 -0.003 0.000 0.324 7 G HA3 0.601 4.560 3.960 -0.003 0.000 0.324 7 G C -1.028 173.849 174.900 -0.039 0.000 1.194 7 G CA -0.313 44.809 45.100 0.036 0.000 0.922 7 G HN 0.329 nan 8.290 nan 0.000 0.467 8 V N 2.087 121.898 119.914 -0.171 0.000 2.495 8 V HA 0.498 4.616 4.120 -0.003 0.000 0.298 8 V C -0.996 175.109 176.094 0.018 0.000 1.031 8 V CA -0.592 61.644 62.300 -0.107 0.000 0.871 8 V CB 1.978 33.673 31.823 -0.213 0.000 0.988 8 V HN 0.882 nan 8.190 nan 0.000 0.432 9 D N 3.606 124.040 120.400 0.058 0.000 2.575 9 D HA 0.435 5.074 4.640 -0.003 0.000 0.250 9 D C -1.108 175.250 176.300 0.097 0.000 1.279 9 D CA -0.280 53.769 54.000 0.081 0.000 0.925 9 D CB 1.996 42.829 40.800 0.056 0.000 1.261 9 D HN 0.248 nan 8.370 nan 0.000 0.567 10 V N 4.414 124.408 119.914 0.133 0.000 2.334 10 V HA 0.667 4.786 4.120 -0.003 0.000 0.267 10 V C 1.317 177.488 176.094 0.129 0.000 1.040 10 V CA -0.177 62.208 62.300 0.142 0.000 0.866 10 V CB 0.749 32.689 31.823 0.196 0.000 1.019 10 V HN 0.662 nan 8.190 nan 0.000 0.468 11 G N 3.403 112.267 108.800 0.108 0.000 2.531 11 G HA2 0.280 4.238 3.960 -0.003 0.000 0.253 11 G HA3 0.280 4.238 3.960 -0.003 0.000 0.253 11 G C 1.008 176.004 174.900 0.161 0.000 1.439 11 G CA 0.411 45.574 45.100 0.105 0.000 1.056 11 G HN 0.502 nan 8.290 nan 0.000 0.555 12 T N -0.178 114.493 114.554 0.195 0.000 2.770 12 T HA 0.020 4.368 4.350 -0.003 0.000 0.263 12 T C 2.235 177.025 174.700 0.151 0.000 1.039 12 T CA 1.634 63.889 62.100 0.258 0.000 1.142 12 T CB -0.339 68.728 68.868 0.331 0.000 0.868 12 T HN 0.536 nan 8.240 nan 0.000 0.435 13 G N -0.077 108.789 108.800 0.110 0.000 2.833 13 G HA2 0.351 4.309 3.960 -0.003 0.000 0.210 13 G HA3 0.351 4.309 3.960 -0.003 0.000 0.210 13 G C 0.376 175.311 174.900 0.057 0.000 1.139 13 G CA 0.299 45.440 45.100 0.068 0.000 0.771 13 G HN 0.555 nan 8.290 nan 0.000 0.535 14 S N -1.142 114.598 115.700 0.068 0.000 2.537 14 S HA 0.664 5.132 4.470 -0.003 0.000 0.271 14 S C -1.197 173.442 174.600 0.064 0.000 1.148 14 S CA 0.035 58.268 58.200 0.055 0.000 0.868 14 S CB 1.398 64.621 63.200 0.038 0.000 1.115 14 S HN 0.747 nan 8.310 nan 0.000 0.461 15 A N 3.525 126.380 122.820 0.057 0.000 2.290 15 A HA 0.824 5.142 4.320 -0.003 0.000 0.310 15 A C -0.035 177.567 177.584 0.031 0.000 1.202 15 A CA -0.621 51.451 52.037 0.059 0.000 0.837 15 A CB 0.500 19.538 19.000 0.063 0.000 1.139 15 A HN 0.830 nan 8.150 nan 0.000 0.509 16 R N 0.597 121.116 120.500 0.031 0.000 2.778 16 R HA 0.766 5.105 4.340 -0.003 0.000 0.277 16 R C -0.588 175.712 176.300 0.001 0.000 0.977 16 R CA -0.422 55.685 56.100 0.012 0.000 0.950 16 R CB 2.357 32.669 30.300 0.020 0.000 1.165 16 R HN 0.850 nan 8.270 nan 0.000 0.474 17 A N 0.528 123.334 122.820 -0.023 0.000 2.414 17 A HA 0.813 5.131 4.320 -0.003 0.000 0.306 17 A C -0.941 176.608 177.584 -0.058 0.000 1.054 17 A CA -0.727 51.285 52.037 -0.041 0.000 0.724 17 A CB 2.088 21.046 19.000 -0.070 0.000 1.267 17 A HN 0.747 nan 8.150 nan 0.000 0.418 18 G N -0.005 108.768 108.800 -0.046 0.000 2.662 18 G HA2 0.570 4.529 3.960 -0.003 0.000 0.302 18 G HA3 0.570 4.529 3.960 -0.003 0.000 0.302 18 G C -1.396 173.343 174.900 -0.268 0.000 1.389 18 G CA -0.430 44.544 45.100 -0.209 0.000 0.998 18 G HN 0.923 nan 8.290 nan 0.000 0.502 19 V N 1.901 121.553 119.914 -0.438 0.000 2.398 19 V HA 0.604 4.723 4.120 -0.003 0.000 0.286 19 V C -0.825 175.040 176.094 -0.382 0.000 1.026 19 V CA -0.494 61.658 62.300 -0.247 0.000 0.868 19 V CB 0.707 32.413 31.823 -0.196 0.000 0.982 19 V HN 0.558 nan 8.190 nan 0.000 0.443 20 F N 2.688 122.748 119.950 0.185 0.000 2.532 20 F HA 0.536 5.062 4.527 -0.002 0.000 0.321 20 F C 0.337 176.337 175.800 0.334 0.000 1.089 20 F CA -1.052 57.078 58.000 0.217 0.000 0.926 20 F CB 1.643 40.738 39.000 0.159 0.000 1.168 20 F HN 0.659 nan 8.300 nan 0.000 0.459 21 D N 1.078 121.734 120.400 0.425 0.000 2.433 21 D HA 0.098 4.736 4.640 -0.003 0.000 0.255 21 D C 0.901 177.338 176.300 0.228 0.000 1.226 21 D CA -0.481 53.629 54.000 0.183 0.000 1.015 21 D CB 0.542 41.388 40.800 0.077 0.000 1.091 21 D HN 0.413 nan 8.370 nan 0.000 0.527 22 L N -0.826 120.477 121.223 0.133 0.000 2.456 22 L HA -0.054 4.284 4.340 -0.003 0.000 0.224 22 L C 1.674 178.631 176.870 0.144 0.000 1.148 22 L CA 1.568 56.508 54.840 0.166 0.000 0.825 22 L CB -0.717 41.402 42.059 0.101 0.000 0.937 22 L HN 0.333 nan 8.230 nan 0.000 0.450 23 Q N -0.463 119.406 119.800 0.115 0.000 2.408 23 Q HA 0.312 4.650 4.340 -0.003 0.000 0.205 23 Q C 1.545 177.595 176.000 0.084 0.000 0.919 23 Q CA 0.694 56.551 55.803 0.091 0.000 0.932 23 Q CB 0.235 29.018 28.738 0.074 0.000 1.058 23 Q HN 0.437 nan 8.270 nan 0.000 0.517 24 G N 0.260 109.138 108.800 0.131 0.000 2.141 24 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.231 24 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.231 24 G C 0.101 175.168 174.900 0.279 0.000 0.984 24 G CA 0.067 45.239 45.100 0.120 0.000 0.660 24 G HN 0.249 nan 8.290 nan 0.000 0.525 28 G N 1.027 109.692 108.800 -0.225 0.000 2.746 28 G HA2 0.704 4.662 3.960 -0.003 0.000 0.297 28 G HA3 0.704 4.662 3.960 -0.003 0.000 0.297 28 G C -1.502 173.265 174.900 -0.223 0.000 1.426 28 G CA 0.105 45.085 45.100 -0.199 0.000 0.989 28 G HN 0.998 nan 8.290 nan 0.000 0.520 29 Q N -0.150 119.553 119.800 -0.161 0.000 2.482 29 Q HA 0.834 5.173 4.340 -0.003 0.000 0.286 29 Q C -1.256 174.687 176.000 -0.094 0.000 1.007 29 Q CA -1.121 54.598 55.803 -0.140 0.000 0.801 29 Q CB 2.279 30.938 28.738 -0.133 0.000 1.455 29 Q HN 1.665 nan 8.270 nan 0.000 0.398 30 A N 0.788 123.563 122.820 -0.075 0.000 2.610 30 A HA 0.862 5.181 4.320 -0.003 0.000 0.291 30 A C -1.452 176.109 177.584 -0.039 0.000 1.086 30 A CA -0.222 51.781 52.037 -0.056 0.000 0.677 30 A CB 2.088 21.051 19.000 -0.061 0.000 1.278 30 A HN 0.708 nan 8.150 nan 0.000 0.414 31 S N -0.187 115.497 115.700 -0.028 0.000 2.546 31 S HA 0.830 5.298 4.470 -0.003 0.000 0.274 31 S C -1.552 173.041 174.600 -0.011 0.000 1.121 31 S CA -0.691 57.501 58.200 -0.014 0.000 0.887 31 S CB 1.185 64.382 63.200 -0.005 0.000 1.094 31 S HN 0.688 nan 8.310 nan 0.000 0.474 32 R N 2.515 123.013 120.500 -0.002 0.000 2.533 32 R HA 0.353 4.692 4.340 -0.003 0.000 0.288 32 R C -1.293 175.016 176.300 0.014 0.000 1.039 32 R CA -0.703 55.397 56.100 0.001 0.000 0.909 32 R CB 1.450 31.746 30.300 -0.007 0.000 1.195 32 R HN 0.671 nan 8.270 nan 0.000 0.438 33 E N 2.516 122.724 120.200 0.013 0.000 2.398 33 E HA 0.204 4.553 4.350 -0.003 0.000 0.263 33 E C 0.388 177.002 176.600 0.023 0.000 1.046 33 E CA 0.091 56.501 56.400 0.017 0.000 0.908 33 E CB 0.587 30.292 29.700 0.007 0.000 0.963 33 E HN 0.455 nan 8.360 nan 0.000 0.431 34 I N -1.739 118.847 120.570 0.028 0.000 2.569 34 I HA 0.501 4.669 4.170 -0.003 0.000 0.296 34 I C -0.043 176.067 176.117 -0.011 0.000 1.028 34 I CA -0.986 60.336 61.300 0.036 0.000 1.082 34 I CB 2.019 40.065 38.000 0.076 0.000 1.264 34 I HN 0.209 nan 8.210 nan 0.000 0.429 38 K N 3.498 124.004 120.400 0.177 0.000 2.562 38 K HA 0.344 4.662 4.320 -0.003 0.000 0.206 38 K C -2.157 174.507 176.600 0.108 0.000 1.033 38 K CA -1.519 54.844 56.287 0.126 0.000 1.029 38 K CB 1.506 34.049 32.500 0.071 0.000 1.393 38 K HN 0.201 nan 8.250 nan 0.000 0.539 39 P HA -0.210 nan 4.420 nan 0.000 0.218 39 P C -0.649 176.625 177.300 -0.044 0.000 1.148 39 P CA 1.288 64.393 63.100 0.008 0.000 0.822 39 P CB 0.177 31.836 31.700 -0.068 0.000 0.784 40 K N -4.094 116.297 120.400 -0.016 0.000 2.772 40 K HA 0.621 4.940 4.320 -0.003 0.000 0.292 40 K C -1.293 175.367 176.600 0.101 0.000 1.049 40 K CA -1.062 55.217 56.287 -0.014 0.000 0.846 40 K CB 0.412 32.826 32.500 -0.142 0.000 1.514 40 K HN -0.135 nan 8.250 nan 0.000 0.373 41 A N 0.622 123.500 122.820 0.097 0.000 2.587 41 A HA 0.297 4.615 4.320 -0.003 0.000 0.235 41 A C 1.226 178.940 177.584 0.216 0.000 1.044 41 A CA 2.028 54.140 52.037 0.124 0.000 0.754 41 A CB -1.715 17.340 19.000 0.093 0.000 0.968 41 A HN 1.722 nan 8.150 nan 0.000 0.509 42 D N -0.218 120.264 120.400 0.137 0.000 2.792 42 D HA -0.201 4.437 4.640 -0.003 0.000 0.192 42 D C -0.042 176.236 176.300 -0.036 0.000 1.007 42 D CA 1.523 55.562 54.000 0.065 0.000 1.020 42 D CB -2.445 38.405 40.800 0.084 0.000 1.089 42 D HN 0.888 nan 8.370 nan 0.000 0.438 43 F N -0.308 119.596 119.950 -0.076 0.000 2.411 43 F HA 0.603 5.128 4.527 -0.003 0.000 0.352 43 F C 0.271 176.025 175.800 -0.077 0.000 1.123 43 F CA -0.920 57.016 58.000 -0.106 0.000 1.044 43 F CB 2.446 41.393 39.000 -0.087 0.000 1.135 43 F HN 0.184 nan 8.300 nan 0.000 0.461 44 V N 3.525 123.434 119.914 -0.008 0.000 2.569 44 V HA 0.433 4.552 4.120 -0.003 0.000 0.301 44 V C -0.656 175.449 176.094 0.018 0.000 1.044 44 V CA -0.867 61.428 62.300 -0.010 0.000 0.874 44 V CB 1.686 33.431 31.823 -0.129 0.000 1.002 44 V HN 0.728 nan 8.190 nan 0.000 0.424 45 E N 3.071 123.346 120.200 0.126 0.000 2.392 45 E HA 0.774 5.123 4.350 -0.003 0.000 0.269 45 E C -1.187 175.605 176.600 0.321 0.000 0.924 45 E CA -0.888 55.616 56.400 0.175 0.000 0.784 45 E CB 3.034 32.829 29.700 0.158 0.000 1.292 45 E HN 0.683 nan 8.360 nan 0.000 0.447 46 Q N -0.046 119.926 119.800 0.286 0.000 2.831 46 Q HA 0.541 4.879 4.340 -0.003 0.000 0.322 46 Q C -1.461 174.704 176.000 0.277 0.000 0.923 46 Q CA -0.905 55.112 55.803 0.356 0.000 0.767 46 Q CB 2.422 31.285 28.738 0.209 0.000 1.469 46 Q HN 0.367 nan 8.270 nan 0.000 0.496 47 S N -0.496 115.372 115.700 0.279 0.000 2.605 47 S HA 0.255 4.724 4.470 -0.003 0.000 0.308 47 S C 0.515 175.194 174.600 0.132 0.000 1.113 47 S CA -0.022 58.286 58.200 0.180 0.000 1.049 47 S CB 1.150 64.501 63.200 0.252 0.000 1.001 47 S HN 0.716 nan 8.310 nan 0.000 0.480 48 S N 3.969 119.684 115.700 0.025 0.000 2.356 48 S HA -0.156 4.312 4.470 -0.003 0.000 0.223 48 S C 1.598 176.337 174.600 0.232 0.000 1.032 48 S CA 1.457 59.625 58.200 -0.053 0.000 1.005 48 S CB -0.785 62.132 63.200 -0.472 0.000 0.867 48 S HN 0.768 nan 8.310 nan 0.000 0.449 49 E N 2.627 122.958 120.200 0.218 0.000 2.058 49 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 49 E C 2.045 178.817 176.600 0.287 0.000 0.997 49 E CA 1.538 58.108 56.400 0.284 0.000 0.801 49 E CB -0.694 29.127 29.700 0.200 0.000 0.746 49 E HN 0.687 nan 8.360 nan 0.000 0.450 50 N N 0.008 118.845 118.700 0.227 0.000 2.166 50 N HA -0.168 4.571 4.740 -0.003 0.000 0.186 50 N C 1.954 177.586 175.510 0.203 0.000 1.019 50 N CA 1.413 54.582 53.050 0.199 0.000 0.856 50 N CB -0.104 38.501 38.487 0.196 0.000 0.993 50 N HN 0.259 nan 8.380 nan 0.000 0.426 51 I N -0.103 120.617 120.570 0.251 0.000 2.202 51 I HA -0.212 3.957 4.170 -0.003 0.000 0.242 51 I C 2.351 178.655 176.117 0.311 0.000 1.091 51 I CA 0.764 62.223 61.300 0.265 0.000 1.368 51 I CB -0.431 37.749 38.000 0.300 0.000 1.058 51 I HN 0.349 nan 8.210 nan 0.000 0.410 52 W N 1.846 123.287 121.300 0.236 0.000 2.363 52 W HA -0.221 4.437 4.660 -0.003 0.000 0.296 52 W C 2.320 178.906 176.519 0.112 0.000 1.212 52 W CA 1.288 58.740 57.345 0.178 0.000 1.260 52 W CB -0.045 29.526 29.460 0.184 0.000 1.131 52 W HN 0.226 nan 8.180 nan 0.000 0.530 53 Q N 0.325 120.188 119.800 0.105 0.000 2.119 53 Q HA -0.120 4.218 4.340 -0.003 0.000 0.201 53 Q C 2.447 178.399 176.000 -0.079 0.000 0.972 53 Q CA 1.771 57.561 55.803 -0.021 0.000 0.847 53 Q CB -1.094 27.694 28.738 0.083 0.000 0.903 53 Q HN 0.356 nan 8.270 nan 0.000 0.433 54 A N 0.471 123.284 122.820 -0.012 0.000 1.902 54 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 54 A C 2.465 180.003 177.584 -0.076 0.000 1.181 54 A CA 1.513 53.539 52.037 -0.018 0.000 0.623 54 A CB -0.698 18.323 19.000 0.034 0.000 0.818 54 A HN 0.197 nan 8.150 nan 0.000 0.443 55 V N -0.757 119.081 119.914 -0.126 0.000 2.261 55 V HA -0.346 3.773 4.120 -0.003 0.000 0.246 55 V C 2.694 178.607 176.094 -0.301 0.000 1.047 55 V CA 2.213 64.395 62.300 -0.196 0.000 1.015 55 V CB -1.100 30.568 31.823 -0.258 0.000 0.642 55 V HN 0.718 nan 8.190 nan 0.000 0.446 56 C N 0.100 119.106 119.300 -0.491 0.000 2.429 56 C HA -0.158 4.300 4.460 -0.003 0.000 0.277 56 C C 2.567 177.437 174.990 -0.200 0.000 1.262 56 C CA 1.466 60.245 59.018 -0.399 0.000 1.733 56 C CB -1.740 25.729 27.740 -0.453 0.000 2.010 56 C HN 0.668 nan 8.230 nan 0.000 0.483 57 N N 1.007 119.615 118.700 -0.153 0.000 2.120 57 N HA -0.101 4.637 4.740 -0.003 0.000 0.188 57 N C 1.909 177.369 175.510 -0.083 0.000 1.024 57 N CA 1.243 54.239 53.050 -0.091 0.000 0.852 57 N CB -0.219 38.231 38.487 -0.060 0.000 1.003 57 N HN 0.520 nan 8.380 nan 0.000 0.424 58 A N 0.819 123.587 122.820 -0.086 0.000 1.902 58 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 58 A C 2.398 179.933 177.584 -0.082 0.000 1.181 58 A CA 1.186 53.180 52.037 -0.071 0.000 0.623 58 A CB -0.741 18.225 19.000 -0.056 0.000 0.818 58 A HN 0.101 nan 8.150 nan 0.000 0.443 59 V N 0.029 119.883 119.914 -0.100 0.000 2.307 59 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 59 V C 2.622 178.662 176.094 -0.089 0.000 1.045 59 V CA 2.176 64.417 62.300 -0.098 0.000 1.024 59 V CB -0.811 30.949 31.823 -0.105 0.000 0.651 59 V HN 0.538 nan 8.190 nan 0.000 0.449 60 R N -0.095 120.353 120.500 -0.086 0.000 2.103 60 R HA -0.216 4.122 4.340 -0.003 0.000 0.242 60 R C 2.162 178.418 176.300 -0.073 0.000 1.142 60 R CA 1.838 57.895 56.100 -0.073 0.000 0.960 60 R CB -0.561 29.701 30.300 -0.064 0.000 0.858 60 R HN 0.518 nan 8.270 nan 0.000 0.439 61 D N 0.420 120.777 120.400 -0.072 0.000 2.097 61 D HA -0.088 4.551 4.640 -0.003 0.000 0.197 61 D C 1.786 178.037 176.300 -0.082 0.000 0.984 61 D CA 1.522 55.480 54.000 -0.069 0.000 0.826 61 D CB -0.022 40.742 40.800 -0.060 0.000 0.973 61 D HN 0.200 nan 8.370 nan 0.000 0.460 62 A N 0.248 123.013 122.820 -0.091 0.000 1.930 62 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 62 A C 2.635 180.141 177.584 -0.129 0.000 1.175 62 A CA 1.391 53.360 52.037 -0.112 0.000 0.627 62 A CB -0.713 18.216 19.000 -0.118 0.000 0.815 62 A HN 0.205 nan 8.150 nan 0.000 0.443 63 V N 0.931 120.773 119.914 -0.120 0.000 2.295 63 V HA -0.256 3.863 4.120 -0.003 0.000 0.246 63 V C 2.338 178.354 176.094 -0.130 0.000 1.049 63 V CA 2.105 64.325 62.300 -0.134 0.000 1.024 63 V CB -0.871 30.887 31.823 -0.109 0.000 0.648 63 V HN 0.570 nan 8.190 nan 0.000 0.447 64 N N -0.171 118.468 118.700 -0.102 0.000 2.223 64 N HA -0.222 4.516 4.740 -0.003 0.000 0.185 64 N C 1.943 177.397 175.510 -0.094 0.000 1.016 64 N CA 1.670 54.666 53.050 -0.090 0.000 0.863 64 N CB -0.155 38.291 38.487 -0.070 0.000 0.983 64 N HN 0.676 nan 8.380 nan 0.000 0.429 65 Q N 0.322 120.062 119.800 -0.101 0.000 2.187 65 Q HA 0.055 4.393 4.340 -0.003 0.000 0.199 65 Q C 1.748 177.676 176.000 -0.121 0.000 0.957 65 Q CA 0.950 56.694 55.803 -0.099 0.000 0.857 65 Q CB 0.028 28.710 28.738 -0.093 0.000 0.929 65 Q HN 0.268 nan 8.270 nan 0.000 0.453 66 A N 0.867 123.591 122.820 -0.159 0.000 2.067 66 A HA -0.134 4.185 4.320 -0.003 0.000 0.219 66 A C 0.635 178.094 177.584 -0.207 0.000 1.158 66 A CA 1.151 53.062 52.037 -0.210 0.000 0.661 66 A CB -0.219 18.599 19.000 -0.303 0.000 0.801 66 A HN 0.641 nan 8.150 nan 0.000 0.452 67 D N -1.203 119.096 120.400 -0.167 0.000 2.716 67 D HA -0.145 4.494 4.640 -0.003 0.000 0.239 67 D C -0.116 176.088 176.300 -0.159 0.000 1.125 67 D CA 1.210 55.129 54.000 -0.134 0.000 0.681 67 D CB -1.785 38.955 40.800 -0.099 0.000 1.070 67 D HN 0.827 nan 8.370 nan 0.000 0.432 68 I N -3.266 117.183 120.570 -0.202 0.000 2.892 68 I HA 0.563 4.732 4.170 -0.003 0.000 0.306 68 I C 0.137 176.174 176.117 -0.134 0.000 1.078 68 I CA -1.168 60.007 61.300 -0.208 0.000 1.032 68 I CB 1.637 39.389 38.000 -0.413 0.000 1.229 68 I HN -0.266 nan 8.210 nan 0.000 0.435 69 N N 4.322 122.971 118.700 -0.085 0.000 2.497 69 N HA 0.215 4.954 4.740 -0.003 0.000 0.268 69 N C -1.874 173.601 175.510 -0.060 0.000 1.171 69 N CA -1.747 51.268 53.050 -0.059 0.000 0.948 69 N CB 0.968 39.435 38.487 -0.033 0.000 1.069 69 N HN 0.469 nan 8.380 nan 0.000 0.460 70 P HA -0.138 nan 4.420 nan 0.000 0.218 70 P C 1.360 178.637 177.300 -0.038 0.000 1.146 70 P CA 0.625 63.695 63.100 -0.050 0.000 0.820 70 P CB 0.248 31.924 31.700 -0.039 0.000 0.778 71 I N -0.837 119.715 120.570 -0.030 0.000 2.916 71 I HA -0.172 3.997 4.170 -0.003 0.000 0.267 71 I C 1.967 178.068 176.117 -0.027 0.000 1.263 71 I CA 1.472 62.757 61.300 -0.025 0.000 1.471 71 I CB -0.664 37.325 38.000 -0.019 0.000 1.089 71 I HN -0.071 nan 8.210 nan 0.000 0.468 72 Q N -0.889 118.900 119.800 -0.018 0.000 2.354 72 Q HA 0.118 4.456 4.340 -0.003 0.000 0.203 72 Q C 0.386 176.365 176.000 -0.034 0.000 0.933 72 Q CA 0.191 56.004 55.803 0.016 0.000 0.901 72 Q CB 0.447 29.248 28.738 0.105 0.000 1.007 72 Q HN 0.266 nan 8.270 nan 0.000 0.495 73 V N 2.499 122.374 119.914 -0.065 0.000 2.439 73 V HA 0.012 4.131 4.120 -0.003 0.000 0.271 73 V C 0.513 176.504 176.094 -0.172 0.000 1.040 73 V CA 0.223 62.445 62.300 -0.129 0.000 1.002 73 V CB 1.073 32.851 31.823 -0.074 0.000 1.000 73 V HN 0.199 nan 8.190 nan 0.000 0.477 74 K N 3.370 123.554 120.400 -0.360 0.000 2.334 74 K HA 0.321 4.640 4.320 -0.003 0.000 0.195 74 K C 0.723 177.321 176.600 -0.003 0.000 1.045 74 K CA 0.537 56.692 56.287 -0.220 0.000 1.004 74 K CB 0.956 33.269 32.500 -0.312 0.000 0.837 74 K HN 0.753 nan 8.250 nan 0.000 0.510 75 G N 0.547 109.377 108.800 0.051 0.000 2.703 75 G HA2 0.580 4.538 3.960 -0.003 0.000 0.294 75 G HA3 0.580 4.538 3.960 -0.003 0.000 0.294 75 G C -1.808 173.208 174.900 0.193 0.000 1.451 75 G CA -0.653 44.592 45.100 0.243 0.000 0.869 75 G HN -0.039 nan 8.290 nan 0.000 0.516 76 L N 0.081 121.373 121.223 0.116 0.000 2.371 76 L HA 0.890 5.228 4.340 -0.003 0.000 0.262 76 L C 0.562 177.410 176.870 -0.037 0.000 1.006 76 L CA -0.522 54.310 54.840 -0.014 0.000 0.818 76 L CB 2.639 44.627 42.059 -0.118 0.000 1.354 76 L HN 0.856 nan 8.230 nan 0.000 0.415 77 G N 0.440 109.141 108.800 -0.165 0.000 2.524 77 G HA2 0.745 4.704 3.960 -0.003 0.000 0.310 77 G HA3 0.745 4.704 3.960 -0.003 0.000 0.310 77 G C -1.755 172.973 174.900 -0.288 0.000 1.279 77 G CA -0.309 44.731 45.100 -0.100 0.000 0.974 77 G HN 0.217 nan 8.290 nan 0.000 0.484 78 F N 0.750 120.726 119.950 0.044 0.000 2.507 78 F HA 0.482 5.007 4.527 -0.003 0.000 0.325 78 F C -0.125 175.703 175.800 0.047 0.000 1.116 78 F CA -0.616 57.416 58.000 0.054 0.000 0.930 78 F CB 2.713 41.752 39.000 0.064 0.000 1.146 78 F HN 0.624 nan 8.300 nan 0.000 0.447 79 D N 1.741 122.265 120.400 0.206 0.000 2.671 79 D HA 0.832 5.471 4.640 -0.003 0.000 0.232 79 D C -1.341 175.058 176.300 0.164 0.000 1.114 79 D CA -0.620 53.469 54.000 0.149 0.000 0.858 79 D CB 2.097 42.948 40.800 0.086 0.000 1.544 79 D HN 0.729 nan 8.370 nan 0.000 0.471 80 A N 0.685 123.593 122.820 0.146 0.000 2.602 80 A HA 0.768 5.086 4.320 -0.003 0.000 0.290 80 A C -0.086 177.570 177.584 0.120 0.000 1.114 80 A CA -0.488 51.642 52.037 0.155 0.000 0.683 80 A CB 0.844 19.968 19.000 0.207 0.000 1.281 80 A HN 0.926 nan 8.150 nan 0.000 0.416 81 T N -1.444 113.180 114.554 0.117 0.000 2.855 81 T HA 0.277 4.626 4.350 -0.003 0.000 0.314 81 T C 0.833 175.622 174.700 0.148 0.000 1.077 81 T CA 0.281 62.420 62.100 0.066 0.000 1.095 81 T CB -0.289 68.650 68.868 0.118 0.000 0.987 81 T HN 1.598 nan 8.240 nan 0.000 0.546 82 C N 1.710 121.093 119.300 0.137 0.000 3.506 82 C HA 0.468 4.927 4.460 -0.003 0.000 0.578 82 C C 0.783 175.939 174.990 0.277 0.000 1.153 82 C CA -1.278 57.864 59.018 0.205 0.000 1.248 82 C CB -2.605 25.242 27.740 0.178 0.000 1.532 82 C HN 0.721 nan 8.230 nan 0.000 0.646 83 S N 0.611 116.480 115.700 0.282 0.000 2.687 83 S HA 0.661 5.129 4.470 -0.003 0.000 0.283 83 S C -0.450 174.279 174.600 0.216 0.000 1.170 83 S CA -0.468 57.887 58.200 0.259 0.000 1.008 83 S CB 1.328 64.686 63.200 0.263 0.000 1.026 83 S HN 0.642 nan 8.310 nan 0.000 0.541 84 L N 2.820 124.134 121.223 0.153 0.000 2.265 84 L HA 0.552 4.891 4.340 -0.003 0.000 0.289 84 L C -1.086 175.850 176.870 0.111 0.000 1.033 84 L CA -0.269 54.658 54.840 0.145 0.000 0.814 84 L CB 0.783 42.879 42.059 0.062 0.000 1.203 84 L HN 0.394 nan 8.230 nan 0.000 0.423 85 V N 5.894 125.889 119.914 0.135 0.000 2.439 85 V HA 0.511 4.629 4.120 -0.003 0.000 0.282 85 V C -0.262 175.872 176.094 0.066 0.000 1.039 85 V CA -0.606 61.708 62.300 0.024 0.000 0.913 85 V CB 1.656 33.410 31.823 -0.115 0.000 0.983 85 V HN 0.518 nan 8.190 nan 0.000 0.460 86 V N 6.610 126.535 119.914 0.018 0.000 2.444 86 V HA 0.552 4.671 4.120 -0.003 0.000 0.294 86 V C -0.354 175.751 176.094 0.018 0.000 1.022 86 V CA -0.405 61.911 62.300 0.027 0.000 0.850 86 V CB 1.551 33.400 31.823 0.042 0.000 0.992 86 V HN 0.648 nan 8.190 nan 0.000 0.426 87 L N 3.916 125.152 121.223 0.021 0.000 2.370 87 L HA 0.664 5.003 4.340 -0.003 0.000 0.266 87 L C -0.294 176.572 176.870 -0.005 0.000 1.002 87 L CA -0.886 53.983 54.840 0.047 0.000 0.818 87 L CB 2.282 44.418 42.059 0.128 0.000 1.325 87 L HN 0.723 nan 8.230 nan 0.000 0.418 88 D N 0.840 121.246 120.400 0.010 0.000 2.447 88 D HA 0.132 4.770 4.640 -0.003 0.000 0.265 88 D C 0.661 176.930 176.300 -0.051 0.000 1.250 88 D CA -0.494 53.486 54.000 -0.033 0.000 1.046 88 D CB 0.664 41.460 40.800 -0.008 0.000 1.095 88 D HN 0.239 nan 8.370 nan 0.000 0.555 89 K N -0.425 119.930 120.400 -0.074 0.000 2.160 89 K HA -0.177 4.142 4.320 -0.003 0.000 0.206 89 K C 1.572 178.161 176.600 -0.018 0.000 1.047 89 K CA 1.420 57.653 56.287 -0.089 0.000 0.930 89 K CB -0.243 32.213 32.500 -0.074 0.000 0.720 89 K HN 0.467 nan 8.250 nan 0.000 0.450 90 E N -0.954 119.265 120.200 0.031 0.000 2.442 90 E HA 0.043 4.392 4.350 -0.003 0.000 0.195 90 E C 0.873 177.567 176.600 0.158 0.000 1.030 90 E CA 0.633 57.082 56.400 0.081 0.000 0.869 90 E CB 0.398 30.136 29.700 0.064 0.000 0.857 90 E HN 0.495 nan 8.360 nan 0.000 0.505 91 G N -1.380 107.527 108.800 0.178 0.000 2.144 91 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 91 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.218 91 G C 0.181 175.239 174.900 0.264 0.000 0.988 91 G CA 0.122 45.400 45.100 0.297 0.000 0.659 91 G HN 0.559 nan 8.290 nan 0.000 0.522 92 N N 0.305 119.106 118.700 0.168 0.000 2.489 92 N HA 0.809 5.547 4.740 -0.003 0.000 0.284 92 N C -2.312 173.262 175.510 0.106 0.000 1.158 92 N CA -1.257 51.879 53.050 0.143 0.000 0.965 92 N CB 0.529 39.078 38.487 0.104 0.000 1.195 92 N HN 0.069 nan 8.380 nan 0.000 0.506 93 P HA 0.059 nan 4.420 nan 0.000 0.260 93 P C -0.957 176.365 177.300 0.037 0.000 1.172 93 P CA 0.296 63.426 63.100 0.052 0.000 0.760 93 P CB 0.314 32.042 31.700 0.047 0.000 0.773 94 L N 4.105 125.344 121.223 0.027 0.000 2.356 94 L HA 0.472 4.811 4.340 -0.003 0.000 0.277 94 L C 0.041 176.929 176.870 0.031 0.000 0.996 94 L CA -0.370 54.485 54.840 0.026 0.000 0.822 94 L CB 1.659 43.730 42.059 0.019 0.000 1.256 94 L HN 0.200 nan 8.230 nan 0.000 0.413 95 T N 2.919 117.492 114.554 0.031 0.000 2.946 95 T HA 0.175 4.523 4.350 -0.003 0.000 0.311 95 T C 0.443 175.191 174.700 0.079 0.000 1.063 95 T CA 0.801 62.922 62.100 0.035 0.000 1.139 95 T CB 0.441 69.327 68.868 0.029 0.000 0.994 95 T HN 0.624 nan 8.240 nan 0.000 0.547 96 V N 3.749 123.714 119.914 0.086 0.000 3.276 96 V HA 0.387 4.506 4.120 -0.003 0.000 0.319 96 V C 0.364 176.568 176.094 0.182 0.000 1.476 96 V CA 0.104 62.495 62.300 0.151 0.000 1.097 96 V CB 0.580 32.467 31.823 0.108 0.000 0.988 96 V HN 0.871 nan 8.190 nan 0.000 0.473 97 S N 0.124 115.901 115.700 0.128 0.000 2.537 97 S HA 0.579 5.047 4.470 -0.003 0.000 0.301 97 S C -1.688 172.982 174.600 0.116 0.000 1.092 97 S CA -1.171 57.098 58.200 0.116 0.000 1.048 97 S CB 1.929 65.136 63.200 0.011 0.000 1.053 97 S HN 0.194 nan 8.310 nan 0.000 0.501 98 P HA -0.072 nan 4.420 nan 0.000 0.220 98 P C 1.448 178.745 177.300 -0.004 0.000 1.148 98 P CA 1.044 64.153 63.100 0.015 0.000 0.803 98 P CB -0.058 31.558 31.700 -0.140 0.000 0.782 99 S N -1.292 114.400 115.700 -0.014 0.000 2.447 99 S HA 0.018 4.487 4.470 -0.003 0.000 0.233 99 S C 1.926 176.519 174.600 -0.012 0.000 1.006 99 S CA 1.053 59.240 58.200 -0.021 0.000 0.957 99 S CB -1.606 61.567 63.200 -0.045 0.000 0.773 99 S HN 0.291 nan 8.310 nan 0.000 0.507 100 G N 1.442 110.244 108.800 0.004 0.000 2.189 100 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.267 100 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.267 100 G C 0.136 175.032 174.900 -0.007 0.000 0.975 100 G CA 0.226 45.334 45.100 0.012 0.000 0.644 100 G HN 0.628 nan 8.290 nan 0.000 0.537 101 R N 0.550 121.026 120.500 -0.040 0.000 2.316 101 R HA 0.222 4.560 4.340 -0.003 0.000 0.314 101 R C 0.971 177.231 176.300 -0.065 0.000 1.069 101 R CA -0.350 55.713 56.100 -0.063 0.000 0.959 101 R CB 0.320 30.550 30.300 -0.116 0.000 0.987 101 R HN 0.163 nan 8.270 nan 0.000 0.446 102 N N 2.537 121.217 118.700 -0.034 0.000 2.309 102 N HA -0.147 4.591 4.740 -0.003 0.000 0.182 102 N C 0.867 176.357 175.510 -0.035 0.000 1.018 102 N CA 1.171 54.210 53.050 -0.018 0.000 0.876 102 N CB 0.264 38.755 38.487 0.006 0.000 0.972 102 N HN 0.518 nan 8.380 nan 0.000 0.434 103 E N 1.056 121.221 120.200 -0.058 0.000 2.130 103 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 103 E C 0.395 176.906 176.600 -0.149 0.000 0.998 103 E CA 0.941 57.298 56.400 -0.071 0.000 0.806 103 E CB -0.110 29.542 29.700 -0.079 0.000 0.738 103 E HN 0.426 nan 8.360 nan 0.000 0.459 104 Q N 1.160 120.810 119.800 -0.250 0.000 2.681 104 Q HA 0.107 4.446 4.340 -0.003 0.000 0.222 104 Q C -0.078 175.865 176.000 -0.094 0.000 1.258 104 Q CA -0.296 55.337 55.803 -0.283 0.000 1.014 104 Q CB 0.160 28.626 28.738 -0.452 0.000 1.384 104 Q HN 0.261 nan 8.270 nan 0.000 0.570 105 N N -0.041 118.634 118.700 -0.042 0.000 2.200 105 N HA 0.056 4.795 4.740 -0.003 0.000 0.224 105 N C -0.669 174.841 175.510 0.000 0.000 1.179 105 N CA -0.008 53.037 53.050 -0.009 0.000 0.877 105 N CB 0.906 39.386 38.487 -0.012 0.000 1.072 105 N HN 0.084 nan 8.380 nan 0.000 0.519 106 V N 1.940 121.863 119.914 0.016 0.000 2.444 106 V HA 0.426 4.545 4.120 -0.003 0.000 0.294 106 V C 0.076 176.196 176.094 0.043 0.000 1.022 106 V CA -0.786 61.533 62.300 0.033 0.000 0.850 106 V CB 2.023 33.875 31.823 0.050 0.000 0.992 106 V HN 0.081 nan 8.190 nan 0.000 0.426 107 I N 5.302 125.887 120.570 0.025 0.000 2.322 107 I HA 0.220 4.389 4.170 -0.003 0.000 0.292 107 I C 0.227 176.354 176.117 0.017 0.000 1.060 107 I CA -0.357 60.932 61.300 -0.019 0.000 1.309 107 I CB 1.197 39.149 38.000 -0.081 0.000 1.415 107 I HN 0.325 nan 8.210 nan 0.000 0.492 108 V N 6.692 126.607 119.914 0.002 0.000 2.999 108 V HA -0.048 4.070 4.120 -0.003 0.000 0.307 108 V C 0.648 176.732 176.094 -0.017 0.000 1.084 108 V CA -0.489 61.823 62.300 0.020 0.000 1.155 108 V CB 0.146 31.926 31.823 -0.072 0.000 0.975 108 V HN 0.771 nan 8.190 nan 0.000 0.490 112 H N 1.965 120.865 119.070 -0.283 0.000 2.567 112 H HA 0.118 4.672 4.556 -0.003 0.000 0.267 112 H C 1.711 176.830 175.328 -0.348 0.000 1.148 112 H CA -0.129 55.768 56.048 -0.252 0.000 1.031 112 H CB 1.172 30.812 29.762 -0.204 0.000 1.691 112 H HN 0.313 nan 8.280 nan 0.000 0.588 113 R N 0.645 120.817 120.500 -0.545 0.000 2.159 113 R HA 0.002 4.340 4.340 -0.003 0.000 0.237 113 R C 1.192 177.205 176.300 -0.478 0.000 1.131 113 R CA 1.367 56.977 56.100 -0.818 0.000 0.982 113 R CB -0.008 29.152 30.300 -1.899 0.000 0.868 113 R HN 0.077 nan 8.270 nan 0.000 0.453 114 A N 0.856 123.458 122.820 -0.363 0.000 2.684 114 A HA 0.315 4.633 4.320 -0.003 0.000 0.288 114 A C 1.378 178.940 177.584 -0.037 0.000 1.337 114 A CA -0.525 51.459 52.037 -0.089 0.000 0.946 114 A CB -0.259 18.695 19.000 -0.076 0.000 1.093 114 A HN 0.274 nan 8.150 nan 0.000 0.543 115 I N -1.063 119.472 120.570 -0.058 0.000 2.163 115 I HA -0.221 3.947 4.170 -0.003 0.000 0.243 115 I C 2.743 178.865 176.117 0.009 0.000 1.085 115 I CA 1.920 63.188 61.300 -0.053 0.000 1.347 115 I CB -0.150 37.816 38.000 -0.058 0.000 1.044 115 I HN 0.397 nan 8.210 nan 0.000 0.408 116 T N -0.343 114.242 114.554 0.052 0.000 2.788 116 T HA -0.223 4.125 4.350 -0.003 0.000 0.268 116 T C 1.824 176.559 174.700 0.058 0.000 1.044 116 T CA 1.611 63.749 62.100 0.064 0.000 1.139 116 T CB -0.002 68.922 68.868 0.093 0.000 0.867 116 T HN 0.271 nan 8.240 nan 0.000 0.454 117 Q N 0.841 120.686 119.800 0.076 0.000 2.046 117 Q HA 0.207 4.546 4.340 -0.003 0.000 0.200 117 Q C 2.553 178.575 176.000 0.038 0.000 0.975 117 Q CA 1.614 57.450 55.803 0.055 0.000 0.836 117 Q CB -0.762 28.024 28.738 0.079 0.000 0.896 117 Q HN 0.564 nan 8.270 nan 0.000 0.428 118 A N 0.994 123.835 122.820 0.035 0.000 1.917 118 A HA -0.293 4.025 4.320 -0.003 0.000 0.219 118 A C 1.934 179.545 177.584 0.046 0.000 1.182 118 A CA 1.849 53.910 52.037 0.039 0.000 0.633 118 A CB -0.566 18.445 19.000 0.020 0.000 0.819 118 A HN 0.437 nan 8.150 nan 0.000 0.448 119 E N -0.923 119.299 120.200 0.036 0.000 2.077 119 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 119 E C 2.302 178.926 176.600 0.039 0.000 0.989 119 E CA 1.317 57.739 56.400 0.037 0.000 0.800 119 E CB -0.211 29.507 29.700 0.031 0.000 0.746 119 E HN 0.682 nan 8.360 nan 0.000 0.452 120 R N 1.171 121.690 120.500 0.032 0.000 2.073 120 R HA -0.156 4.183 4.340 -0.003 0.000 0.234 120 R C 2.301 178.620 176.300 0.031 0.000 1.134 120 R CA 1.403 57.517 56.100 0.022 0.000 0.952 120 R CB -0.306 29.997 30.300 0.005 0.000 0.850 120 R HN 0.123 nan 8.270 nan 0.000 0.433 121 I N 1.471 122.064 120.570 0.039 0.000 2.163 121 I HA -0.317 3.852 4.170 -0.003 0.000 0.243 121 I C 1.827 178.010 176.117 0.111 0.000 1.085 121 I CA 1.305 62.646 61.300 0.068 0.000 1.347 121 I CB -0.510 37.551 38.000 0.102 0.000 1.044 121 I HN 0.309 nan 8.210 nan 0.000 0.408 122 N N 1.086 119.846 118.700 0.100 0.000 2.205 122 N HA -0.136 4.603 4.740 -0.003 0.000 0.186 122 N C 1.814 177.375 175.510 0.086 0.000 1.015 122 N CA 1.501 54.612 53.050 0.102 0.000 0.862 122 N CB -0.327 38.211 38.487 0.084 0.000 0.986 122 N HN 0.372 nan 8.380 nan 0.000 0.429 123 A N 0.304 123.164 122.820 0.067 0.000 2.070 123 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 123 A C 2.287 179.908 177.584 0.061 0.000 1.159 123 A CA 1.962 54.031 52.037 0.053 0.000 0.656 123 A CB -0.907 18.115 19.000 0.038 0.000 0.800 123 A HN 0.511 nan 8.150 nan 0.000 0.453 124 T N -2.785 111.819 114.554 0.084 0.000 2.951 124 T HA -0.077 4.272 4.350 -0.003 0.000 0.268 124 T C 0.921 175.694 174.700 0.121 0.000 1.073 124 T CA 1.019 63.182 62.100 0.105 0.000 1.134 124 T CB -0.503 68.448 68.868 0.139 0.000 0.884 124 T HN 0.581 nan 8.240 nan 0.000 0.479 125 K N 0.753 121.228 120.400 0.125 0.000 3.020 125 K HA -0.227 4.092 4.320 -0.003 0.000 0.266 125 K C 0.160 176.840 176.600 0.134 0.000 1.067 125 K CA 0.733 57.083 56.287 0.106 0.000 0.780 125 K CB -2.307 30.225 32.500 0.053 0.000 1.220 125 K HN 0.758 nan 8.250 nan 0.000 0.483 126 H N 1.083 120.229 119.070 0.127 0.000 2.948 126 H HA -0.012 4.542 4.556 -0.003 0.000 0.351 126 H C -1.472 173.941 175.328 0.141 0.000 1.079 126 H CA -0.672 55.473 56.048 0.162 0.000 1.407 126 H CB 0.993 30.926 29.762 0.285 0.000 1.373 126 H HN -0.164 nan 8.280 nan 0.000 0.605 127 P HA -0.217 nan 4.420 nan 0.000 0.216 127 P C 1.717 179.203 177.300 0.310 0.000 1.157 127 P CA 2.296 65.420 63.100 0.040 0.000 0.880 127 P CB -0.116 31.538 31.700 -0.076 0.000 0.791 128 V N -3.607 116.629 119.914 0.537 0.000 2.982 128 V HA -0.184 3.935 4.120 -0.003 0.000 0.265 128 V C 1.839 178.136 176.094 0.338 0.000 1.122 128 V CA 1.592 64.139 62.300 0.411 0.000 1.143 128 V CB -1.588 30.265 31.823 0.049 0.000 0.726 128 V HN -0.072 nan 8.190 nan 0.000 0.507 129 L N 0.617 121.991 121.223 0.251 0.000 2.141 129 L HA 0.015 4.353 4.340 -0.003 0.000 0.209 129 L C 2.537 179.482 176.870 0.125 0.000 1.094 129 L CA 1.708 56.657 54.840 0.181 0.000 0.763 129 L CB -1.227 40.934 42.059 0.171 0.000 0.908 129 L HN 0.371 nan 8.230 nan 0.000 0.437 130 E N -1.202 118.997 120.200 -0.001 0.000 2.331 130 E HA -0.175 4.173 4.350 -0.003 0.000 0.199 130 E C 1.521 178.055 176.600 -0.110 0.000 1.008 130 E CA 0.995 57.290 56.400 -0.175 0.000 0.843 130 E CB -0.176 29.206 29.700 -0.529 0.000 0.761 130 E HN 0.408 nan 8.360 nan 0.000 0.507 131 F N -0.890 119.221 119.950 0.268 0.000 2.765 131 F HA 0.066 4.592 4.527 -0.002 0.000 0.302 131 F C 1.268 177.130 175.800 0.102 0.000 1.111 131 F CA -0.097 58.041 58.000 0.231 0.000 1.359 131 F CB 0.553 39.747 39.000 0.323 0.000 1.097 131 F HN -0.079 nan 8.300 nan 0.000 0.577 132 V N -2.924 117.147 119.914 0.262 0.000 3.006 132 V HA 0.622 4.741 4.120 -0.003 0.000 0.357 132 V C 1.209 177.499 176.094 0.327 0.000 1.377 132 V CA 0.029 62.496 62.300 0.277 0.000 1.198 132 V CB -0.111 31.841 31.823 0.215 0.000 1.216 132 V HN 0.349 nan 8.190 nan 0.000 0.520 133 G N -0.027 108.897 108.800 0.206 0.000 2.153 133 G HA2 0.031 3.990 3.960 -0.003 0.000 0.252 133 G HA3 0.031 3.990 3.960 -0.003 0.000 0.252 133 G C 1.356 176.328 174.900 0.121 0.000 0.994 133 G CA 0.676 45.868 45.100 0.152 0.000 0.698 133 G HN 2.156 nan 8.290 nan 0.000 0.521 134 G N -3.140 105.732 108.800 0.119 0.000 2.241 134 G HA2 0.018 3.977 3.960 -0.003 0.000 0.244 134 G HA3 0.018 3.977 3.960 -0.003 0.000 0.244 134 G C 0.268 175.231 174.900 0.106 0.000 0.998 134 G CA 0.536 45.685 45.100 0.083 0.000 0.621 134 G HN 1.756 nan 8.290 nan 0.000 0.519 135 V N 1.723 121.725 119.914 0.145 0.000 2.447 135 V HA 0.576 4.695 4.120 -0.003 0.000 0.292 135 V C 0.355 176.573 176.094 0.208 0.000 1.021 135 V CA -0.729 61.660 62.300 0.148 0.000 0.850 135 V CB 1.795 33.689 31.823 0.118 0.000 1.005 135 V HN 0.432 nan 8.190 nan 0.000 0.426 136 I N 3.495 124.167 120.570 0.170 0.000 2.575 136 I HA 0.334 4.502 4.170 -0.003 0.000 0.285 136 I C 0.762 176.974 176.117 0.158 0.000 1.085 136 I CA 0.663 62.057 61.300 0.157 0.000 1.403 136 I CB 1.389 39.465 38.000 0.127 0.000 1.409 136 I HN 0.753 nan 8.210 nan 0.000 0.557 137 S N 7.252 123.059 115.700 0.179 0.000 2.578 137 S HA 0.484 4.952 4.470 -0.003 0.000 0.283 137 S C -1.681 172.955 174.600 0.059 0.000 1.195 137 S CA -1.447 56.860 58.200 0.179 0.000 1.050 137 S CB 1.484 64.937 63.200 0.421 0.000 1.012 137 S HN 0.477 nan 8.310 nan 0.000 0.511 138 P HA -0.020 nan 4.420 nan 0.000 0.222 138 P C 0.061 177.345 177.300 -0.027 0.000 1.147 138 P CA 0.896 63.946 63.100 -0.084 0.000 0.790 138 P CB 0.039 31.598 31.700 -0.236 0.000 0.780 142 T N -0.251 114.155 114.554 -0.246 0.000 2.821 142 T HA -0.023 4.326 4.350 -0.003 0.000 0.267 142 T C -1.116 173.560 174.700 -0.040 0.000 1.046 142 T CA 1.517 63.559 62.100 -0.096 0.000 1.139 142 T CB -1.139 67.793 68.868 0.105 0.000 0.871 142 T HN 0.003 nan 8.240 nan 0.000 0.454 143 P HA 0.029 nan 4.420 nan 0.000 0.218 143 P C 1.372 178.679 177.300 0.012 0.000 1.149 143 P CA 1.157 64.257 63.100 0.001 0.000 0.817 143 P CB -0.077 31.623 31.700 0.000 0.000 0.785 144 K N -0.931 119.449 120.400 -0.034 0.000 2.228 144 K HA 0.048 4.367 4.320 -0.003 0.000 0.202 144 K C 1.924 178.569 176.600 0.075 0.000 1.051 144 K CA 0.766 57.044 56.287 -0.014 0.000 0.960 144 K CB -0.392 32.051 32.500 -0.095 0.000 0.743 144 K HN 0.154 nan 8.250 nan 0.000 0.458 145 L N 0.385 121.617 121.223 0.014 0.000 2.109 145 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 145 L C 2.203 179.019 176.870 -0.090 0.000 1.086 145 L CA 0.347 55.233 54.840 0.075 0.000 0.760 145 L CB -0.296 41.814 42.059 0.085 0.000 0.910 145 L HN 0.128 nan 8.230 nan 0.000 0.437 146 L N -0.745 120.429 121.223 -0.082 0.000 2.083 146 L HA -0.208 4.131 4.340 -0.003 0.000 0.209 146 L C 2.198 179.007 176.870 -0.103 0.000 1.083 146 L CA 1.743 56.492 54.840 -0.152 0.000 0.752 146 L CB -0.609 41.399 42.059 -0.086 0.000 0.899 146 L HN 0.303 nan 8.230 nan 0.000 0.433 147 W N -0.589 120.628 121.300 -0.137 0.000 2.381 147 W HA -0.167 4.492 4.660 -0.003 0.000 0.301 147 W C 2.236 178.730 176.519 -0.042 0.000 1.205 147 W CA 1.463 58.769 57.345 -0.066 0.000 1.285 147 W CB -0.019 29.370 29.460 -0.118 0.000 1.133 147 W HN 0.079 nan 8.180 nan 0.000 0.521 148 L N 0.701 122.091 121.223 0.278 0.000 2.056 148 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 148 L C 2.602 179.360 176.870 -0.188 0.000 1.078 148 L CA 1.718 56.686 54.840 0.213 0.000 0.749 148 L CB -0.825 41.460 42.059 0.376 0.000 0.901 148 L HN -0.046 nan 8.230 nan 0.000 0.433 149 K N -0.177 119.817 120.400 -0.676 0.000 2.063 149 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 149 K C 2.072 178.317 176.600 -0.591 0.000 1.048 149 K CA 1.608 57.213 56.287 -1.136 0.000 0.928 149 K CB 0.083 31.701 32.500 -1.471 0.000 0.713 149 K HN 0.386 nan 8.250 nan 0.000 0.442 150 Q N -1.263 118.258 119.800 -0.464 0.000 2.163 150 Q HA -0.021 4.317 4.340 -0.003 0.000 0.198 150 Q C 0.355 176.057 176.000 -0.496 0.000 0.954 150 Q CA 0.747 56.294 55.803 -0.426 0.000 0.851 150 Q CB 0.140 28.647 28.738 -0.386 0.000 0.928 150 Q HN 0.366 nan 8.270 nan 0.000 0.459 154 N N 0.307 119.052 118.700 0.076 0.000 2.043 154 N HA -0.165 4.573 4.740 -0.003 0.000 0.193 154 N C 1.406 176.968 175.510 0.087 0.000 1.037 154 N CA 2.050 55.140 53.050 0.066 0.000 0.851 154 N CB -1.075 37.439 38.487 0.045 0.000 1.027 154 N HN 0.016 nan 8.380 nan 0.000 0.422 155 T N -0.653 113.972 114.554 0.119 0.000 2.821 155 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 155 T C 1.135 175.920 174.700 0.143 0.000 1.046 155 T CA 0.722 62.895 62.100 0.122 0.000 1.139 155 T CB -0.431 68.529 68.868 0.154 0.000 0.871 155 T HN 0.397 nan 8.240 nan 0.000 0.454 156 W N 1.743 123.038 121.300 -0.009 0.000 2.342 156 W HA -0.139 4.520 4.660 -0.002 0.000 0.297 156 W C 1.901 178.399 176.519 -0.036 0.000 1.213 156 W CA 1.023 58.354 57.345 -0.023 0.000 1.251 156 W CB -0.168 29.274 29.460 -0.031 0.000 1.136 156 W HN 0.228 nan 8.180 nan 0.000 0.526 157 S N 0.305 116.061 115.700 0.092 0.000 2.489 157 S HA -0.082 4.386 4.470 -0.003 0.000 0.228 157 S C 0.926 175.481 174.600 -0.073 0.000 0.995 157 S CA 0.620 58.819 58.200 -0.001 0.000 0.934 157 S CB -0.223 63.001 63.200 0.040 0.000 0.771 157 S HN 0.250 nan 8.310 nan 0.000 0.522 158 N N 0.985 119.641 118.700 -0.073 0.000 2.204 158 N HA 0.203 4.941 4.740 -0.003 0.000 0.219 158 N C -0.624 174.810 175.510 -0.127 0.000 1.151 158 N CA 0.081 53.083 53.050 -0.080 0.000 0.867 158 N CB 0.924 39.392 38.487 -0.032 0.000 1.043 158 N HN 0.129 nan 8.380 nan 0.000 0.516 159 V N 0.121 119.907 119.914 -0.214 0.000 2.583 159 V HA 0.384 4.502 4.120 -0.003 0.000 0.287 159 V C 1.363 177.268 176.094 -0.314 0.000 1.051 159 V CA 0.070 62.211 62.300 -0.267 0.000 1.010 159 V CB 1.528 33.114 31.823 -0.394 0.000 0.988 159 V HN 0.274 nan 8.190 nan 0.000 0.478 160 G N 3.106 111.712 108.800 -0.324 0.000 2.798 160 G HA2 0.140 4.098 3.960 -0.003 0.000 0.200 160 G HA3 0.140 4.098 3.960 -0.003 0.000 0.200 160 G C 0.407 174.845 174.900 -0.770 0.000 1.092 160 G CA 0.040 44.840 45.100 -0.501 0.000 0.800 160 G HN 0.626 nan 8.290 nan 0.000 0.566 161 H N -0.329 118.538 119.070 -0.338 0.000 2.589 161 H HA 0.511 5.066 4.556 -0.002 0.000 0.351 161 H C -1.142 173.898 175.328 -0.479 0.000 1.074 161 H CA -0.467 55.239 56.048 -0.570 0.000 1.203 161 H CB 2.223 31.526 29.762 -0.764 0.000 1.558 161 H HN -0.037 nan 8.280 nan 0.000 0.522 162 L N 4.187 125.172 121.223 -0.398 0.000 2.318 162 L HA 0.324 4.663 4.340 -0.003 0.000 0.277 162 L C -0.969 175.866 176.870 -0.059 0.000 1.008 162 L CA -0.442 54.336 54.840 -0.103 0.000 0.846 162 L CB 0.512 42.608 42.059 0.062 0.000 1.220 162 L HN 0.308 nan 8.230 nan 0.000 0.423 163 F N 0.718 120.781 119.950 0.189 0.000 2.482 163 F HA 0.299 4.825 4.527 -0.002 0.000 0.331 163 F C 0.567 176.555 175.800 0.314 0.000 1.115 163 F CA -0.967 57.121 58.000 0.147 0.000 0.955 163 F CB 1.581 40.634 39.000 0.087 0.000 1.136 163 F HN 0.363 nan 8.300 nan 0.000 0.452 164 D N 2.008 122.742 120.400 0.555 0.000 2.424 164 D HA 0.044 4.682 4.640 -0.003 0.000 0.244 164 D C 1.241 177.755 176.300 0.355 0.000 1.134 164 D CA 0.103 54.401 54.000 0.496 0.000 0.881 164 D CB 0.901 41.948 40.800 0.412 0.000 1.191 164 D HN 0.484 nan 8.370 nan 0.000 0.445 165 L N 6.521 127.929 121.223 0.308 0.000 2.051 165 L HA -0.109 4.229 4.340 -0.003 0.000 0.214 165 L C -1.176 175.868 176.870 0.289 0.000 1.076 165 L CA 2.012 57.029 54.840 0.295 0.000 0.758 165 L CB -1.176 41.036 42.059 0.255 0.000 0.890 165 L HN 0.550 nan 8.230 nan 0.000 0.433 166 P HA -0.087 nan 4.420 nan 0.000 0.217 166 P C 1.044 178.390 177.300 0.076 0.000 1.151 166 P CA 1.358 64.552 63.100 0.157 0.000 0.828 166 P CB -0.072 31.698 31.700 0.118 0.000 0.788 167 D N -1.413 119.029 120.400 0.069 0.000 2.219 167 D HA -0.128 4.511 4.640 -0.003 0.000 0.205 167 D C 1.651 177.790 176.300 -0.268 0.000 0.970 167 D CA 0.766 54.752 54.000 -0.023 0.000 0.851 167 D CB -0.654 40.200 40.800 0.089 0.000 0.943 167 D HN 0.138 nan 8.370 nan 0.000 0.488 168 F N 1.634 121.364 119.950 -0.366 0.000 2.102 168 F HA -0.126 4.399 4.527 -0.002 0.000 0.298 168 F C 2.076 177.694 175.800 -0.303 0.000 1.105 168 F CA 1.106 58.768 58.000 -0.562 0.000 1.239 168 F CB -0.473 38.414 39.000 -0.188 0.000 0.991 168 F HN -0.153 nan 8.300 nan 0.000 0.474 169 L N -0.335 120.679 121.223 -0.348 0.000 2.012 169 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 169 L C 2.494 178.927 176.870 -0.729 0.000 1.073 169 L CA 2.010 56.578 54.840 -0.452 0.000 0.748 169 L CB -1.349 40.662 42.059 -0.079 0.000 0.891 169 L HN 0.193 nan 8.230 nan 0.000 0.431 170 T N -1.476 112.758 114.554 -0.532 0.000 2.821 170 T HA -0.231 4.118 4.350 -0.003 0.000 0.267 170 T C 1.355 175.816 174.700 -0.398 0.000 1.046 170 T CA 1.398 63.230 62.100 -0.447 0.000 1.139 170 T CB -0.263 68.500 68.868 -0.174 0.000 0.871 170 T HN 0.533 nan 8.240 nan 0.000 0.454 171 W N 2.101 123.016 121.300 -0.641 0.000 2.379 171 W HA -0.016 4.643 4.660 -0.002 0.000 0.307 171 W C 2.127 178.245 176.519 -0.668 0.000 1.200 171 W CA 0.720 57.694 57.345 -0.618 0.000 1.297 171 W CB -0.159 28.799 29.460 -0.836 0.000 1.140 171 W HN -0.064 nan 8.180 nan 0.000 0.507 172 R N 0.338 120.195 120.500 -1.072 0.000 2.241 172 R HA -0.073 4.265 4.340 -0.003 0.000 0.224 172 R C 1.906 177.528 176.300 -1.129 0.000 1.101 172 R CA 1.245 56.452 56.100 -1.489 0.000 0.995 172 R CB -0.646 28.461 30.300 -1.988 0.000 0.870 172 R HN 0.358 nan 8.270 nan 0.000 0.463 173 A N -0.248 122.120 122.820 -0.753 0.000 2.169 173 A HA -0.015 4.303 4.320 -0.003 0.000 0.210 173 A C 1.700 179.132 177.584 -0.253 0.000 1.168 173 A CA 1.111 52.948 52.037 -0.334 0.000 0.813 173 A CB 0.287 19.150 19.000 -0.229 0.000 0.861 173 A HN 0.371 nan 8.150 nan 0.000 0.481 174 T N -6.041 108.308 114.554 -0.342 0.000 2.993 174 T HA 0.256 4.604 4.350 -0.003 0.000 0.260 174 T C 0.781 175.321 174.700 -0.266 0.000 0.939 174 T CA 0.765 62.731 62.100 -0.223 0.000 0.886 174 T CB 0.058 68.840 68.868 -0.142 0.000 1.209 174 T HN 0.335 nan 8.240 nan 0.000 0.518 175 K N 0.147 120.268 120.400 -0.465 0.000 3.615 175 K HA -0.147 4.172 4.320 -0.003 0.000 0.269 175 K C -0.349 176.174 176.600 -0.128 0.000 1.107 175 K CA 1.281 57.302 56.287 -0.444 0.000 1.059 175 K CB -1.602 30.750 32.500 -0.248 0.000 1.317 175 K HN 0.485 nan 8.250 nan 0.000 0.494 176 D N 1.639 121.994 120.400 -0.075 0.000 2.417 176 D HA 0.020 4.658 4.640 -0.003 0.000 0.250 176 D C 0.453 176.877 176.300 0.206 0.000 1.166 176 D CA 0.633 54.656 54.000 0.037 0.000 0.881 176 D CB 0.785 41.566 40.800 -0.032 0.000 1.164 176 D HN 0.188 nan 8.370 nan 0.000 0.467 177 E N 1.261 121.602 120.200 0.235 0.000 2.465 177 E HA 0.025 4.374 4.350 -0.003 0.000 0.191 177 E C 0.126 176.808 176.600 0.136 0.000 1.053 177 E CA 0.035 56.584 56.400 0.249 0.000 0.869 177 E CB 0.387 30.197 29.700 0.183 0.000 0.977 177 E HN 0.360 nan 8.360 nan 0.000 0.483 178 T N 2.080 116.676 114.554 0.071 0.000 2.928 178 T HA 0.074 4.422 4.350 -0.003 0.000 0.305 178 T C 0.297 174.991 174.700 -0.011 0.000 1.035 178 T CA 0.136 62.240 62.100 0.008 0.000 1.145 178 T CB 0.447 69.302 68.868 -0.021 0.000 0.963 178 T HN -0.024 nan 8.240 nan 0.000 0.545 179 R N 1.823 122.282 120.500 -0.068 0.000 2.720 179 R HA 0.538 4.876 4.340 -0.003 0.000 0.272 179 R C 0.247 176.437 176.300 -0.183 0.000 0.991 179 R CA -0.678 55.347 56.100 -0.123 0.000 1.010 179 R CB 1.446 31.631 30.300 -0.192 0.000 1.141 179 R HN 0.593 nan 8.270 nan 0.000 0.494 180 S N 0.312 115.897 115.700 -0.193 0.000 2.616 180 S HA 0.223 4.691 4.470 -0.003 0.000 0.277 180 S C 1.576 176.009 174.600 -0.278 0.000 1.234 180 S CA -0.627 57.457 58.200 -0.193 0.000 1.028 180 S CB 0.675 63.790 63.200 -0.142 0.000 0.988 180 S HN 0.561 nan 8.310 nan 0.000 0.522 181 L N 2.692 123.769 121.223 -0.244 0.000 2.083 181 L HA -0.068 4.270 4.340 -0.003 0.000 0.209 181 L C 2.709 179.437 176.870 -0.238 0.000 1.083 181 L CA 1.174 55.864 54.840 -0.251 0.000 0.752 181 L CB -0.516 41.441 42.059 -0.171 0.000 0.899 181 L HN 0.914 nan 8.230 nan 0.000 0.433 182 C N -0.191 118.973 119.300 -0.226 0.000 2.418 182 C HA -0.203 4.256 4.460 -0.003 0.000 0.280 182 C C 3.345 178.147 174.990 -0.313 0.000 1.223 182 C CA 1.534 60.380 59.018 -0.286 0.000 1.736 182 C CB -0.747 26.816 27.740 -0.295 0.000 2.056 182 C HN 0.707 nan 8.230 nan 0.000 0.459 183 S N 0.742 116.297 115.700 -0.242 0.000 2.355 183 S HA -0.196 4.273 4.470 -0.003 0.000 0.222 183 S C 1.829 176.356 174.600 -0.122 0.000 1.031 183 S CA 2.372 60.484 58.200 -0.146 0.000 0.993 183 S CB -1.545 61.608 63.200 -0.078 0.000 0.859 183 S HN 0.883 nan 8.310 nan 0.000 0.453 184 T N 0.755 115.128 114.554 -0.301 0.000 2.708 184 T HA -0.033 4.315 4.350 -0.003 0.000 0.266 184 T C 1.833 176.515 174.700 -0.030 0.000 1.037 184 T CA 1.319 63.241 62.100 -0.297 0.000 1.146 184 T CB -1.148 67.319 68.868 -0.669 0.000 0.865 184 T HN 0.217 nan 8.240 nan 0.000 0.435 185 V N 1.155 120.997 119.914 -0.121 0.000 2.295 185 V HA -0.172 3.947 4.120 -0.003 0.000 0.246 185 V C 3.210 179.189 176.094 -0.192 0.000 1.049 185 V CA 1.799 64.063 62.300 -0.060 0.000 1.024 185 V CB -0.922 30.854 31.823 -0.079 0.000 0.648 185 V HN 0.692 nan 8.190 nan 0.000 0.447 186 C N -0.301 118.716 119.300 -0.473 0.000 2.457 186 C HA -0.020 4.439 4.460 -0.003 0.000 0.278 186 C C 2.278 177.147 174.990 -0.202 0.000 1.309 186 C CA 0.548 59.084 59.018 -0.804 0.000 1.735 186 C CB -0.757 26.583 27.740 -0.667 0.000 1.992 186 C HN 0.494 nan 8.230 nan 0.000 0.493 187 K N -1.883 118.546 120.400 0.048 0.000 2.438 187 K HA 0.101 4.419 4.320 -0.003 0.000 0.206 187 K C 0.339 177.038 176.600 0.165 0.000 1.081 187 K CA 0.264 56.608 56.287 0.095 0.000 1.053 187 K CB 0.208 32.791 32.500 0.137 0.000 0.908 187 K HN 0.556 nan 8.250 nan 0.000 0.556 188 W N 1.640 123.004 121.300 0.107 0.000 2.534 188 W HA 0.027 4.686 4.660 -0.002 0.000 0.339 188 W C 0.557 177.278 176.519 0.337 0.000 0.961 188 W CA 0.366 57.875 57.345 0.274 0.000 1.545 188 W CB 0.029 29.770 29.460 0.470 0.000 1.104 188 W HN 0.190 nan 8.180 nan 0.000 0.538 189 T N -3.429 111.337 114.554 0.354 0.000 6.157 189 T HA -0.372 3.977 4.350 -0.003 0.000 0.281 189 T C 0.057 174.885 174.700 0.213 0.000 2.039 189 T CA 0.855 63.059 62.100 0.173 0.000 3.312 189 T CB -2.649 66.097 68.868 -0.202 0.000 1.589 189 T HN 0.202 nan 8.240 nan 0.000 1.129 190 Y N 1.843 122.195 120.300 0.086 0.000 2.712 190 Y HA 0.490 5.038 4.550 -0.002 0.000 0.333 190 Y C 0.748 176.500 175.900 -0.247 0.000 1.225 190 Y CA -0.462 57.448 58.100 -0.316 0.000 1.499 190 Y CB 0.402 38.368 38.460 -0.822 0.000 1.288 190 Y HN 0.485 nan 8.280 nan 0.000 0.575 191 L N 7.081 127.824 121.223 -0.800 0.000 2.268 191 L HA 0.238 4.576 4.340 -0.003 0.000 0.289 191 L C 1.366 177.816 176.870 -0.699 0.000 1.064 191 L CA 0.075 54.485 54.840 -0.717 0.000 0.824 191 L CB 0.823 42.411 42.059 -0.785 0.000 1.202 191 L HN 1.017 nan 8.230 nan 0.000 0.433 192 G N 1.887 110.501 108.800 -0.310 0.000 2.422 192 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 192 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 192 G C 1.343 176.205 174.900 -0.064 0.000 1.140 192 G CA 0.428 45.478 45.100 -0.083 0.000 0.775 192 G HN 0.859 nan 8.290 nan 0.000 0.545 193 H N -0.332 118.635 119.070 -0.173 0.000 2.535 193 H HA 0.214 4.768 4.556 -0.003 0.000 0.273 193 H C 1.184 176.397 175.328 -0.193 0.000 0.983 193 H CA 1.025 56.907 56.048 -0.276 0.000 1.238 193 H CB 0.185 29.735 29.762 -0.354 0.000 1.412 193 H HN 0.461 nan 8.280 nan 0.000 0.562 194 E N 0.383 120.253 120.200 -0.549 0.000 2.526 194 E HA 0.010 4.359 4.350 -0.003 0.000 0.208 194 E C -0.336 176.070 176.600 -0.323 0.000 0.997 194 E CA -0.213 55.972 56.400 -0.359 0.000 0.961 194 E CB 0.622 30.092 29.700 -0.383 0.000 1.030 194 E HN 0.133 nan 8.360 nan 0.000 0.483 195 D N 1.985 122.166 120.400 -0.365 0.000 2.740 195 D HA -0.185 4.453 4.640 -0.003 0.000 0.231 195 D C -0.814 175.243 176.300 -0.404 0.000 1.194 195 D CA 1.267 55.095 54.000 -0.287 0.000 0.673 195 D CB -0.657 40.099 40.800 -0.073 0.000 0.995 195 D HN 0.337 nan 8.370 nan 0.000 0.411 196 R N -1.281 118.646 120.500 -0.956 0.000 2.739 196 R HA 0.544 4.882 4.340 -0.003 0.000 0.266 196 R C -1.164 174.602 176.300 -0.891 0.000 1.044 196 R CA -1.015 54.660 56.100 -0.709 0.000 0.885 196 R CB -0.001 30.161 30.300 -0.229 0.000 1.260 196 R HN -0.046 nan 8.270 nan 0.000 0.477 197 W N 1.037 122.219 121.300 -0.198 0.000 2.150 197 W HA 0.249 4.908 4.660 -0.003 0.000 0.341 197 W C 0.245 176.748 176.519 -0.028 0.000 1.276 197 W CA 0.286 57.621 57.345 -0.017 0.000 1.238 197 W CB 0.535 30.096 29.460 0.169 0.000 1.128 197 W HN 0.468 nan 8.180 nan 0.000 0.581 198 D N 2.546 123.112 120.400 0.275 0.000 2.396 198 D HA 0.206 4.844 4.640 -0.003 0.000 0.225 198 D C -1.498 174.955 176.300 0.256 0.000 1.121 198 D CA -2.298 51.834 54.000 0.220 0.000 0.853 198 D CB 1.430 42.368 40.800 0.230 0.000 1.043 198 D HN -0.041 nan 8.370 nan 0.000 0.500 199 P HA -0.164 nan 4.420 nan 0.000 0.216 199 P C 1.354 178.747 177.300 0.156 0.000 1.150 199 P CA 1.144 64.340 63.100 0.160 0.000 0.843 199 P CB 0.134 31.910 31.700 0.125 0.000 0.787 200 S N -2.629 113.199 115.700 0.213 0.000 2.442 200 S HA -0.176 4.292 4.470 -0.003 0.000 0.236 200 S C 1.024 175.741 174.600 0.194 0.000 1.007 200 S CA 0.366 58.722 58.200 0.261 0.000 0.965 200 S CB -1.305 62.130 63.200 0.393 0.000 0.773 200 S HN 0.127 nan 8.310 nan 0.000 0.504 206 G N 1.223 109.920 108.800 -0.172 0.000 2.164 206 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.212 206 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.212 206 G C -0.037 174.793 174.900 -0.118 0.000 1.031 206 G CA 0.329 45.351 45.100 -0.130 0.000 0.730 206 G HN 0.599 nan 8.290 nan 0.000 0.501 207 L N -0.397 120.769 121.223 -0.095 0.000 3.291 207 L HA 0.492 4.831 4.340 -0.003 0.000 0.307 207 L C 2.057 178.937 176.870 0.016 0.000 1.303 207 L CA 0.303 55.139 54.840 -0.007 0.000 0.949 207 L CB 0.377 42.428 42.059 -0.014 0.000 1.375 207 L HN 0.284 nan 8.230 nan 0.000 0.596 208 A N 0.340 123.160 122.820 0.000 0.000 1.969 208 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 208 A C 1.924 179.516 177.584 0.013 0.000 1.169 208 A CA 1.891 53.930 52.037 0.002 0.000 0.635 208 A CB -0.214 18.786 19.000 0.000 0.000 0.810 208 A HN 0.610 nan 8.150 nan 0.000 0.445 209 D N 0.052 120.480 120.400 0.047 0.000 2.218 209 D HA -0.139 4.500 4.640 -0.003 0.000 0.204 209 D C 1.421 177.710 176.300 -0.019 0.000 0.976 209 D CA 0.676 54.697 54.000 0.034 0.000 0.853 209 D CB -0.602 40.251 40.800 0.089 0.000 0.939 209 D HN 0.276 nan 8.370 nan 0.000 0.481 210 L N 0.650 121.870 121.223 -0.006 0.000 2.265 210 L HA -0.036 4.302 4.340 -0.003 0.000 0.215 210 L C 2.159 178.939 176.870 -0.151 0.000 1.117 210 L CA 0.872 55.655 54.840 -0.094 0.000 0.782 210 L CB -0.893 41.133 42.059 -0.055 0.000 0.914 210 L HN 0.226 nan 8.230 nan 0.000 0.441 211 L N -1.067 120.091 121.223 -0.108 0.000 2.492 211 L HA 0.042 4.380 4.340 -0.003 0.000 0.223 211 L C 0.375 177.204 176.870 -0.068 0.000 1.132 211 L CA 0.592 55.369 54.840 -0.105 0.000 0.850 211 L CB -0.682 41.352 42.059 -0.043 0.000 0.966 211 L HN 0.147 nan 8.230 nan 0.000 0.454 212 D N 1.136 121.497 120.400 -0.066 0.000 2.335 212 D HA -0.104 4.535 4.640 -0.003 0.000 0.236 212 D C 0.936 177.199 176.300 -0.062 0.000 1.297 212 D CA 0.293 54.261 54.000 -0.054 0.000 0.906 212 D CB 0.120 40.886 40.800 -0.057 0.000 1.164 212 D HN 0.157 nan 8.370 nan 0.000 0.469 213 N N 0.605 119.276 118.700 -0.048 0.000 2.693 213 N HA -0.366 4.372 4.740 -0.003 0.000 0.250 213 N C 0.564 176.056 175.510 -0.030 0.000 1.033 213 N CA 1.386 54.410 53.050 -0.042 0.000 0.747 213 N CB -0.872 37.578 38.487 -0.063 0.000 0.964 213 N HN 0.648 nan 8.380 nan 0.000 0.540 214 N N -1.838 116.854 118.700 -0.014 0.000 3.401 214 N HA -0.335 4.403 4.740 -0.003 0.000 0.217 214 N C -0.050 175.470 175.510 0.017 0.000 0.158 214 N CA 3.388 56.447 53.050 0.015 0.000 3.479 214 N CB -1.552 36.950 38.487 0.025 0.000 1.108 214 N HN 0.835 nan 8.380 nan 0.000 0.294 215 A N -1.213 121.607 122.820 -0.000 0.000 3.176 215 A HA 0.857 5.175 4.320 -0.003 0.000 0.265 215 A C 0.658 178.216 177.584 -0.044 0.000 0.936 215 A CA 0.639 52.679 52.037 0.004 0.000 1.033 215 A CB 0.130 19.152 19.000 0.036 0.000 1.158 215 A HN 0.868 nan 8.150 nan 0.000 0.485 216 A N 0.973 123.735 122.820 -0.097 0.000 2.383 216 A HA 0.293 4.611 4.320 -0.003 0.000 0.225 216 A C 1.728 179.183 177.584 -0.215 0.000 1.946 216 A CA 0.750 52.699 52.037 -0.147 0.000 0.739 216 A CB -0.236 18.664 19.000 -0.166 0.000 1.405 216 A HN 0.362 nan 8.150 nan 0.000 0.548 217 K N 0.208 120.451 120.400 -0.261 0.000 2.097 217 K HA -0.019 4.300 4.320 -0.003 0.000 0.205 217 K C 1.634 178.055 176.600 -0.298 0.000 1.050 217 K CA 1.814 57.909 56.287 -0.321 0.000 0.938 217 K CB -0.326 31.976 32.500 -0.329 0.000 0.718 217 K HN 0.744 nan 8.250 nan 0.000 0.442 218 I N -3.152 117.266 120.570 -0.254 0.000 4.057 218 I HA 0.312 4.481 4.170 -0.003 0.000 0.334 218 I C 0.243 176.200 176.117 -0.267 0.000 1.308 218 I CA -0.208 60.937 61.300 -0.258 0.000 1.125 218 I CB 0.571 38.427 38.000 -0.240 0.000 1.034 218 I HN 0.077 nan 8.210 nan 0.000 0.401 219 G N 1.780 110.480 108.800 -0.166 0.000 3.019 219 G HA2 0.124 4.082 3.960 -0.003 0.000 0.686 219 G HA3 0.124 4.082 3.960 -0.003 0.000 0.686 219 G C -0.207 174.781 174.900 0.146 0.000 1.056 219 G CA -0.303 44.772 45.100 -0.042 0.000 0.774 219 G HN 0.965 nan 8.290 nan 0.000 0.583 220 A N 1.477 124.373 122.820 0.127 0.000 2.585 220 A HA 0.715 5.034 4.320 -0.003 0.000 0.281 220 A C 0.505 178.143 177.584 0.091 0.000 0.945 220 A CA 0.931 53.101 52.037 0.222 0.000 1.031 220 A CB 0.667 19.814 19.000 0.245 0.000 1.221 220 A HN 1.431 nan 8.150 nan 0.000 0.496 221 T N 0.726 115.292 114.554 0.020 0.000 2.809 221 T HA 0.559 4.908 4.350 -0.003 0.000 0.284 221 T C -0.838 173.803 174.700 -0.098 0.000 0.992 221 T CA -0.272 61.814 62.100 -0.023 0.000 0.957 221 T CB 1.603 70.465 68.868 -0.009 0.000 0.942 221 T HN 0.101 nan 8.240 nan 0.000 0.439 222 V N 4.561 124.384 119.914 -0.152 0.000 2.577 222 V HA 0.558 4.676 4.120 -0.003 0.000 0.303 222 V C -0.316 175.675 176.094 -0.171 0.000 1.042 222 V CA -0.929 61.218 62.300 -0.256 0.000 0.872 222 V CB 1.969 33.454 31.823 -0.563 0.000 0.998 222 V HN 0.747 nan 8.190 nan 0.000 0.423 223 K N 5.226 125.536 120.400 -0.150 0.000 2.395 223 K HA 0.677 4.996 4.320 -0.003 0.000 0.245 223 K C -2.755 173.781 176.600 -0.106 0.000 1.017 223 K CA -1.841 54.384 56.287 -0.103 0.000 0.852 223 K CB 2.633 35.090 32.500 -0.073 0.000 1.311 223 K HN 0.381 nan 8.250 nan 0.000 0.452 227 A N 1.553 124.368 122.820 -0.009 0.000 2.440 227 A HA 0.695 5.013 4.320 -0.003 0.000 0.251 227 A C -2.314 175.268 177.584 -0.002 0.000 1.089 227 A CA -0.886 51.145 52.037 -0.009 0.000 0.779 227 A CB 0.119 19.106 19.000 -0.022 0.000 1.022 227 A HN 0.100 nan 8.150 nan 0.000 0.492 228 P HA 0.338 nan 4.420 nan 0.000 0.271 228 P C -0.797 176.488 177.300 -0.024 0.000 1.216 228 P CA 0.055 63.158 63.100 0.004 0.000 0.776 228 P CB 0.518 32.224 31.700 0.010 0.000 0.881 229 L N 1.874 123.082 121.223 -0.025 0.000 2.325 229 L HA 0.525 4.864 4.340 -0.003 0.000 0.278 229 L C 1.556 178.360 176.870 -0.111 0.000 1.023 229 L CA -0.253 54.552 54.840 -0.059 0.000 0.811 229 L CB 1.067 43.105 42.059 -0.036 0.000 1.249 229 L HN 0.659 nan 8.230 nan 0.000 0.431 230 G N 1.584 110.276 108.800 -0.179 0.000 2.684 230 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.332 230 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.332 230 G C 0.054 174.634 174.900 -0.533 0.000 1.306 230 G CA 0.577 45.489 45.100 -0.312 0.000 1.002 230 G HN 0.825 nan 8.290 nan 0.000 0.545 231 H N 0.882 119.945 119.070 -0.011 0.000 2.471 231 H HA 0.534 5.089 4.556 -0.002 0.000 0.234 231 H C 0.881 176.208 175.328 -0.002 0.000 1.388 231 H CA 0.612 56.657 56.048 -0.004 0.000 1.198 231 H CB 0.288 30.046 29.762 -0.007 0.000 1.714 231 H HN 1.728 nan 8.280 nan 0.000 0.536 232 G N 0.350 109.186 108.800 0.061 0.000 2.741 232 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.222 232 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.222 232 G C -0.419 174.505 174.900 0.040 0.000 1.364 232 G CA -0.871 44.264 45.100 0.058 0.000 0.866 232 G HN 0.373 nan 8.290 nan 0.000 0.555 233 L N 1.130 122.383 121.223 0.050 0.000 2.490 233 L HA 0.326 4.665 4.340 -0.003 0.000 0.274 233 L C 1.784 178.659 176.870 0.008 0.000 1.201 233 L CA 0.328 55.191 54.840 0.039 0.000 0.869 233 L CB 0.540 42.639 42.059 0.067 0.000 1.123 233 L HN 1.000 nan 8.230 nan 0.000 0.484 234 S N 1.922 117.602 115.700 -0.033 0.000 2.584 234 S HA -0.023 4.445 4.470 -0.003 0.000 0.270 234 S C 0.734 175.320 174.600 -0.023 0.000 1.346 234 S CA -0.402 57.769 58.200 -0.049 0.000 1.018 234 S CB 1.212 64.341 63.200 -0.117 0.000 0.899 234 S HN 0.758 nan 8.310 nan 0.000 0.542 235 Q N 0.597 120.384 119.800 -0.023 0.000 2.124 235 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 235 Q C 2.423 178.418 176.000 -0.007 0.000 0.977 235 Q CA 1.442 57.239 55.803 -0.011 0.000 0.850 235 Q CB -0.099 28.630 28.738 -0.014 0.000 0.901 235 Q HN 0.836 nan 8.270 nan 0.000 0.429 236 R N -0.357 120.129 120.500 -0.023 0.000 2.062 236 R HA -0.132 4.207 4.340 -0.003 0.000 0.231 236 R C 2.154 178.472 176.300 0.030 0.000 1.136 236 R CA 1.325 57.417 56.100 -0.013 0.000 0.948 236 R CB -0.383 29.886 30.300 -0.053 0.000 0.845 236 R HN 0.266 nan 8.270 nan 0.000 0.430 237 A N 0.995 123.831 122.820 0.027 0.000 1.883 237 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 237 A C 2.417 180.076 177.584 0.124 0.000 1.186 237 A CA 1.881 54.005 52.037 0.144 0.000 0.624 237 A CB -0.935 18.135 19.000 0.118 0.000 0.822 237 A HN 0.591 nan 8.150 nan 0.000 0.444 238 A N -0.807 122.054 122.820 0.068 0.000 1.873 238 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 238 A C 2.510 180.115 177.584 0.035 0.000 1.193 238 A CA 2.450 54.516 52.037 0.048 0.000 0.629 238 A CB -1.201 17.816 19.000 0.028 0.000 0.826 238 A HN 0.579 nan 8.150 nan 0.000 0.447 239 S N -0.419 115.299 115.700 0.030 0.000 2.359 239 S HA -0.137 4.332 4.470 -0.003 0.000 0.224 239 S C 1.074 175.691 174.600 0.029 0.000 1.035 239 S CA 1.260 59.474 58.200 0.023 0.000 1.018 239 S CB -0.406 62.805 63.200 0.020 0.000 0.876 239 S HN 0.681 nan 8.310 nan 0.000 0.448 243 L N -0.169 121.049 121.223 -0.008 0.000 2.183 243 L HA 0.674 5.012 4.340 -0.003 0.000 0.253 243 L C -0.253 176.618 176.870 0.000 0.000 1.048 243 L CA -1.604 53.232 54.840 -0.007 0.000 0.890 243 L CB 1.522 43.582 42.059 0.003 0.000 1.476 243 L HN -0.143 nan 8.230 nan 0.000 0.455 244 I N 1.413 121.983 120.570 -0.000 0.000 2.365 244 I HA 0.295 4.464 4.170 -0.003 0.000 0.291 244 I C -2.180 173.944 176.117 0.012 0.000 1.004 244 I CA -2.627 58.674 61.300 0.002 0.000 1.311 244 I CB 0.501 38.498 38.000 -0.005 0.000 1.401 244 I HN 0.140 nan 8.210 nan 0.000 0.491 245 P HA 0.170 nan 4.420 nan 0.000 0.266 245 P C 0.871 178.183 177.300 0.020 0.000 1.195 245 P CA 0.690 63.799 63.100 0.015 0.000 0.768 245 P CB 0.605 32.309 31.700 0.006 0.000 0.838 246 G N 1.411 110.230 108.800 0.032 0.000 2.217 246 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.246 246 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.246 246 G C 0.290 175.218 174.900 0.046 0.000 0.990 246 G CA 0.050 45.176 45.100 0.043 0.000 0.627 246 G HN 0.604 nan 8.290 nan 0.000 0.522 247 T N 2.348 116.927 114.554 0.041 0.000 2.866 247 T HA 0.439 4.787 4.350 -0.003 0.000 0.293 247 T C 1.044 175.786 174.700 0.069 0.000 1.005 247 T CA 0.570 62.698 62.100 0.046 0.000 1.162 247 T CB 1.073 69.964 68.868 0.039 0.000 0.968 247 T HN 1.536 nan 8.240 nan 0.000 0.530 248 A N 3.830 126.696 122.820 0.076 0.000 2.565 248 A HA 0.389 4.707 4.320 -0.003 0.000 0.237 248 A C 0.150 177.799 177.584 0.108 0.000 1.053 248 A CA -0.267 51.823 52.037 0.088 0.000 0.755 248 A CB 0.114 19.173 19.000 0.099 0.000 0.980 248 A HN 0.704 nan 8.150 nan 0.000 0.506 249 V N 2.888 122.863 119.914 0.102 0.000 2.525 249 V HA 0.368 4.486 4.120 -0.003 0.000 0.299 249 V C 0.537 176.697 176.094 0.109 0.000 1.034 249 V CA -0.451 61.935 62.300 0.143 0.000 0.863 249 V CB 1.689 33.621 31.823 0.182 0.000 0.999 249 V HN 1.066 nan 8.190 nan 0.000 0.423 250 S N 3.492 119.262 115.700 0.117 0.000 2.585 250 S HA 0.391 4.859 4.470 -0.003 0.000 0.273 250 S C 0.251 174.895 174.600 0.074 0.000 1.339 250 S CA -0.342 57.904 58.200 0.076 0.000 1.028 250 S CB 1.131 64.366 63.200 0.058 0.000 0.906 250 S HN 0.529 nan 8.310 nan 0.000 0.528 251 V N 4.385 124.315 119.914 0.027 0.000 2.953 251 V HA 0.040 4.158 4.120 -0.003 0.000 0.304 251 V C 1.041 177.152 176.094 0.027 0.000 1.138 251 V CA 0.622 62.924 62.300 0.004 0.000 1.266 251 V CB 0.393 32.198 31.823 -0.031 0.000 0.923 251 V HN 1.057 nan 8.190 nan 0.000 0.505 252 S N 5.599 121.311 115.700 0.021 0.000 2.608 252 S HA 0.609 5.078 4.470 -0.003 0.000 0.261 252 S C -0.438 174.168 174.600 0.009 0.000 1.314 252 S CA -0.428 57.803 58.200 0.051 0.000 0.992 252 S CB 1.131 64.355 63.200 0.040 0.000 0.935 252 S HN 0.707 nan 8.310 nan 0.000 0.564 253 I N 0.265 120.852 120.570 0.029 0.000 2.913 253 I HA 0.447 4.615 4.170 -0.003 0.000 0.302 253 I C -1.077 175.044 176.117 0.006 0.000 1.246 253 I CA -1.403 59.887 61.300 -0.017 0.000 1.010 253 I CB 1.919 39.915 38.000 -0.008 0.000 1.259 253 I HN 0.745 nan 8.210 nan 0.000 0.434 254 I N 4.718 125.249 120.570 -0.065 0.000 2.696 254 I HA 0.018 4.186 4.170 -0.003 0.000 0.284 254 I C 1.035 177.247 176.117 0.159 0.000 1.129 254 I CA -0.106 61.210 61.300 0.026 0.000 1.410 254 I CB 0.728 38.678 38.000 -0.082 0.000 1.399 254 I HN 0.698 nan 8.210 nan 0.000 0.579 255 D N 5.342 125.818 120.400 0.126 0.000 2.103 255 D HA -0.264 4.375 4.640 -0.003 0.000 0.190 255 D C 1.855 178.191 176.300 0.059 0.000 0.997 255 D CA 1.908 55.954 54.000 0.076 0.000 0.833 255 D CB -0.448 40.369 40.800 0.028 0.000 0.961 255 D HN 0.607 nan 8.370 nan 0.000 0.447 256 A N 0.623 123.471 122.820 0.047 0.000 1.917 256 A HA -0.258 4.061 4.320 -0.003 0.000 0.219 256 A C 2.092 179.595 177.584 -0.135 0.000 1.182 256 A CA 2.212 54.194 52.037 -0.092 0.000 0.633 256 A CB -1.244 17.646 19.000 -0.183 0.000 0.819 256 A HN 0.483 nan 8.150 nan 0.000 0.448 257 H N -0.390 118.663 119.070 -0.029 0.000 2.423 257 H HA 0.190 4.744 4.556 -0.003 0.000 0.297 257 H C 2.365 177.658 175.328 -0.058 0.000 1.075 257 H CA 1.190 57.215 56.048 -0.039 0.000 1.342 257 H CB -0.349 29.396 29.762 -0.028 0.000 1.395 257 H HN 0.520 nan 8.280 nan 0.000 0.530 258 A N 0.652 123.518 122.820 0.077 0.000 1.902 258 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 258 A C 2.704 180.262 177.584 -0.044 0.000 1.181 258 A CA 1.572 53.612 52.037 0.004 0.000 0.623 258 A CB -1.223 17.783 19.000 0.010 0.000 0.818 258 A HN 0.508 nan 8.150 nan 0.000 0.443 259 G N -1.284 107.485 108.800 -0.051 0.000 2.432 259 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.219 259 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.219 259 G C 1.528 176.369 174.900 -0.099 0.000 1.135 259 G CA 1.606 46.658 45.100 -0.079 0.000 0.767 259 G HN 0.436 nan 8.290 nan 0.000 0.550 260 T N 1.356 115.846 114.554 -0.107 0.000 2.737 260 T HA -0.031 4.318 4.350 -0.003 0.000 0.265 260 T C 2.369 176.996 174.700 -0.122 0.000 1.038 260 T CA 0.847 62.869 62.100 -0.129 0.000 1.144 260 T CB -0.161 68.617 68.868 -0.152 0.000 0.866 260 T HN 0.242 nan 8.240 nan 0.000 0.434 261 I N 1.225 121.732 120.570 -0.106 0.000 2.335 261 I HA -0.131 4.038 4.170 -0.003 0.000 0.251 261 I C 2.768 178.812 176.117 -0.123 0.000 1.129 261 I CA 1.210 62.443 61.300 -0.111 0.000 1.402 261 I CB -0.575 37.365 38.000 -0.099 0.000 1.069 261 I HN 0.321 nan 8.210 nan 0.000 0.424 262 G N 1.076 109.802 108.800 -0.123 0.000 2.448 262 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.218 262 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.218 262 G C 1.552 176.382 174.900 -0.118 0.000 1.135 262 G CA 0.951 45.967 45.100 -0.139 0.000 0.784 262 G HN 0.609 nan 8.290 nan 0.000 0.543 263 I N -4.083 116.428 120.570 -0.098 0.000 4.530 263 I HA 0.388 4.556 4.170 -0.003 0.000 0.318 263 I C 2.024 178.108 176.117 -0.055 0.000 1.257 263 I CA -0.204 61.050 61.300 -0.077 0.000 1.301 263 I CB -0.015 37.940 38.000 -0.075 0.000 1.297 263 I HN -0.079 nan 8.210 nan 0.000 0.451 264 L N 2.829 124.018 121.223 -0.057 0.000 2.191 264 L HA 0.120 4.459 4.340 -0.003 0.000 0.212 264 L C 2.171 179.097 176.870 0.094 0.000 1.103 264 L CA 2.286 57.122 54.840 -0.007 0.000 0.769 264 L CB -0.857 41.145 42.059 -0.095 0.000 0.908 264 L HN 0.408 nan 8.230 nan 0.000 0.438 265 G N -1.382 107.442 108.800 0.040 0.000 2.813 265 G HA2 0.158 4.117 3.960 -0.003 0.000 0.209 265 G HA3 0.158 4.117 3.960 -0.003 0.000 0.209 265 G C 0.739 175.627 174.900 -0.019 0.000 1.150 265 G CA 0.288 45.413 45.100 0.043 0.000 0.785 265 G HN 0.572 nan 8.290 nan 0.000 0.535 266 A N 0.732 123.534 122.820 -0.030 0.000 2.567 266 A HA 0.444 4.762 4.320 -0.003 0.000 0.240 266 A C 0.934 178.494 177.584 -0.040 0.000 1.053 266 A CA 0.123 52.134 52.037 -0.043 0.000 0.755 266 A CB 0.124 19.100 19.000 -0.039 0.000 0.978 266 A HN 0.239 nan 8.150 nan 0.000 0.507 267 S N 1.189 116.860 115.700 -0.048 0.000 2.579 267 S HA 0.437 4.905 4.470 -0.003 0.000 0.275 267 S C 1.022 175.601 174.600 -0.035 0.000 1.345 267 S CA 0.164 58.337 58.200 -0.046 0.000 1.031 267 S CB 0.878 64.051 63.200 -0.046 0.000 0.892 267 S HN 1.145 nan 8.310 nan 0.000 0.529 268 G N -0.409 108.371 108.800 -0.034 0.000 2.528 268 G HA2 0.746 4.704 3.960 -0.003 0.000 0.289 268 G HA3 0.746 4.704 3.960 -0.003 0.000 0.289 268 G C -0.394 174.493 174.900 -0.022 0.000 1.192 268 G CA 0.040 45.124 45.100 -0.026 0.000 0.921 268 G HN 1.348 nan 8.290 nan 0.000 0.512 273 N N 0.456 119.113 118.700 -0.071 0.000 2.356 273 N HA 0.602 5.341 4.740 -0.003 0.000 0.252 273 N C 0.918 176.346 175.510 -0.137 0.000 1.241 273 N CA 0.306 53.291 53.050 -0.108 0.000 0.861 273 N CB 0.813 39.226 38.487 -0.122 0.000 1.075 273 N HN 2.017 nan 8.380 nan 0.000 0.461 274 A N 1.220 123.940 122.820 -0.167 0.000 2.565 274 A HA 0.275 4.594 4.320 -0.003 0.000 0.237 274 A C 0.636 178.014 177.584 -0.344 0.000 1.053 274 A CA 0.141 52.066 52.037 -0.186 0.000 0.755 274 A CB -0.072 18.852 19.000 -0.126 0.000 0.980 274 A HN 0.954 nan 8.150 nan 0.000 0.506 275 N N 2.222 120.807 118.700 -0.192 0.000 2.564 275 N HA 0.357 5.095 4.740 -0.003 0.000 0.248 275 N C -0.218 175.306 175.510 0.024 0.000 0.986 275 N CA -0.773 52.183 53.050 -0.156 0.000 0.921 275 N CB 0.152 38.608 38.487 -0.051 0.000 1.136 275 N HN 0.355 nan 8.380 nan 0.000 0.509 276 F N 1.004 120.996 119.950 0.070 0.000 2.451 276 F HA 0.002 4.527 4.527 -0.003 0.000 0.299 276 F C 1.950 177.865 175.800 0.191 0.000 1.101 276 F CA 0.286 58.346 58.000 0.099 0.000 1.436 276 F CB -0.472 38.593 39.000 0.109 0.000 1.074 276 F HN 0.508 nan 8.300 nan 0.000 0.553 277 D N 0.182 120.780 120.400 0.330 0.000 2.219 277 D HA -0.118 4.520 4.640 -0.003 0.000 0.205 277 D C 1.786 178.238 176.300 0.252 0.000 0.970 277 D CA 1.120 55.296 54.000 0.293 0.000 0.851 277 D CB 0.126 41.018 40.800 0.153 0.000 0.943 277 D HN 0.193 nan 8.370 nan 0.000 0.488 278 R N -1.254 119.350 120.500 0.174 0.000 2.509 278 R HA 0.346 4.684 4.340 -0.003 0.000 0.297 278 R C 0.059 176.406 176.300 0.078 0.000 0.951 278 R CA -0.280 55.883 56.100 0.105 0.000 1.103 278 R CB 1.082 31.421 30.300 0.065 0.000 1.283 278 R HN -0.145 nan 8.270 nan 0.000 0.534 279 R N 1.099 121.664 120.500 0.109 0.000 2.409 279 R HA 0.417 4.756 4.340 -0.003 0.000 0.313 279 R C -1.229 175.087 176.300 0.027 0.000 0.953 279 R CA -0.436 55.708 56.100 0.074 0.000 0.849 279 R CB 1.922 32.294 30.300 0.119 0.000 1.171 279 R HN -0.006 nan 8.270 nan 0.000 0.458 280 I N 1.898 122.445 120.570 -0.038 0.000 2.437 280 I HA 0.474 4.642 4.170 -0.003 0.000 0.298 280 I C -0.372 175.687 176.117 -0.097 0.000 0.984 280 I CA -0.542 60.700 61.300 -0.096 0.000 1.214 280 I CB 1.532 39.466 38.000 -0.110 0.000 1.365 280 I HN 0.706 nan 8.210 nan 0.000 0.469 281 A N 7.526 130.267 122.820 -0.130 0.000 2.309 281 A HA 0.443 4.761 4.320 -0.003 0.000 0.290 281 A C -0.831 176.643 177.584 -0.184 0.000 1.206 281 A CA -0.352 51.600 52.037 -0.142 0.000 0.850 281 A CB 0.454 19.360 19.000 -0.157 0.000 1.118 281 A HN 0.619 nan 8.150 nan 0.000 0.523 282 L N 5.312 126.418 121.223 -0.195 0.000 2.335 282 L HA 0.378 4.716 4.340 -0.003 0.000 0.268 282 L C -0.757 175.976 176.870 -0.229 0.000 1.037 282 L CA -0.215 54.454 54.840 -0.285 0.000 0.895 282 L CB 0.523 42.430 42.059 -0.253 0.000 1.266 282 L HN 0.563 nan 8.230 nan 0.000 0.439 283 I N 4.289 124.721 120.570 -0.230 0.000 2.281 283 I HA 0.334 4.502 4.170 -0.003 0.000 0.293 283 I C 1.056 177.081 176.117 -0.154 0.000 1.085 283 I CA -0.004 61.194 61.300 -0.170 0.000 1.257 283 I CB 0.131 38.038 38.000 -0.156 0.000 1.430 283 I HN 0.568 nan 8.210 nan 0.000 0.489 284 G N 3.449 112.166 108.800 -0.138 0.000 2.535 284 G HA2 0.784 4.742 3.960 -0.003 0.000 0.303 284 G HA3 0.784 4.742 3.960 -0.003 0.000 0.303 284 G C 0.083 174.918 174.900 -0.109 0.000 1.237 284 G CA 0.060 45.087 45.100 -0.121 0.000 0.986 284 G HN 0.876 nan 8.290 nan 0.000 0.494 285 G N -1.945 106.795 108.800 -0.100 0.000 2.347 285 G HA2 0.242 4.201 3.960 -0.003 0.000 0.224 285 G HA3 0.242 4.201 3.960 -0.003 0.000 0.224 285 G C 0.979 175.865 174.900 -0.023 0.000 1.318 285 G CA 0.778 45.837 45.100 -0.069 0.000 1.016 285 G HN 0.987 nan 8.290 nan 0.000 0.469 286 T N 0.716 115.283 114.554 0.021 0.000 2.685 286 T HA 0.064 4.412 4.350 -0.003 0.000 0.268 286 T C 1.434 176.200 174.700 0.110 0.000 1.034 286 T CA 2.464 64.613 62.100 0.082 0.000 1.149 286 T CB -0.652 68.307 68.868 0.150 0.000 0.860 286 T HN 1.591 nan 8.240 nan 0.000 0.449 287 S N -0.570 115.174 115.700 0.074 0.000 2.740 287 S HA 0.689 5.157 4.470 -0.003 0.000 0.300 287 S C -0.899 173.711 174.600 0.016 0.000 1.147 287 S CA -1.030 57.221 58.200 0.084 0.000 0.871 287 S CB 2.251 65.498 63.200 0.078 0.000 1.173 287 S HN 0.111 nan 8.310 nan 0.000 0.510 288 T N 0.844 115.425 114.554 0.046 0.000 2.886 288 T HA 0.787 5.136 4.350 -0.003 0.000 0.292 288 T C -0.680 174.028 174.700 0.013 0.000 1.012 288 T CA -0.464 61.631 62.100 -0.008 0.000 0.982 288 T CB 1.524 70.399 68.868 0.013 0.000 1.018 288 T HN 1.031 nan 8.240 nan 0.000 0.451 289 A N 2.679 125.443 122.820 -0.094 0.000 2.324 289 A HA 0.823 5.141 4.320 -0.003 0.000 0.330 289 A C -0.897 176.599 177.584 -0.147 0.000 1.165 289 A CA -0.498 51.517 52.037 -0.037 0.000 0.813 289 A CB 0.484 19.416 19.000 -0.113 0.000 1.197 289 A HN 0.924 nan 8.150 nan 0.000 0.484 295 R N 0.894 121.554 120.500 0.267 0.000 2.236 295 R HA 0.150 4.489 4.340 -0.003 0.000 0.208 295 R C 0.261 176.724 176.300 0.271 0.000 1.036 295 R CA 0.543 56.718 56.100 0.125 0.000 1.001 295 R CB -0.230 30.070 30.300 -0.001 0.000 0.896 295 R HN 0.511 nan 8.270 nan 0.000 0.464 296 S N 0.000 115.760 115.700 0.100 0.000 2.638 296 S HA 0.571 5.040 4.470 -0.003 0.000 0.298 296 S C -0.425 173.716 174.600 -0.766 0.000 1.111 296 S CA -0.798 57.251 58.200 -0.252 0.000 1.027 296 S CB 2.215 65.201 63.200 -0.356 0.000 1.064 296 S HN 0.257 nan 8.310 nan 0.000 0.525 297 A N 2.377 124.437 122.820 -1.266 0.000 2.366 297 A HA 0.515 4.834 4.320 -0.003 0.000 0.272 297 A C -0.504 176.355 177.584 -1.208 0.000 1.135 297 A CA -0.301 50.748 52.037 -1.646 0.000 0.804 297 A CB 0.032 17.819 19.000 -2.022 0.000 1.064 297 A HN 0.844 nan 8.150 nan 0.000 0.499 298 H N 2.163 120.848 119.070 -0.642 0.000 2.727 298 H HA 0.320 4.874 4.556 -0.003 0.000 0.330 298 H C -1.463 173.597 175.328 -0.447 0.000 0.986 298 H CA -0.345 55.474 56.048 -0.383 0.000 1.251 298 H CB 1.021 30.678 29.762 -0.174 0.000 1.493 298 H HN 0.570 nan 8.280 nan 0.000 0.515 299 F N 3.557 123.472 119.950 -0.058 0.000 2.420 299 F HA 0.363 4.889 4.527 -0.002 0.000 0.352 299 F C 0.733 176.519 175.800 -0.024 0.000 1.108 299 F CA -0.358 57.593 58.000 -0.082 0.000 1.162 299 F CB 0.891 39.791 39.000 -0.167 0.000 1.118 299 F HN 0.274 nan 8.300 nan 0.000 0.510 300 I N 2.281 122.924 120.570 0.122 0.000 2.500 300 I HA 0.147 4.316 4.170 -0.003 0.000 0.286 300 I C -0.214 175.930 176.117 0.045 0.000 1.063 300 I CA -0.753 60.588 61.300 0.069 0.000 1.062 300 I CB 1.881 39.907 38.000 0.043 0.000 1.223 300 I HN 0.463 nan 8.210 nan 0.000 0.435 301 S N 4.393 120.111 115.700 0.030 0.000 2.525 301 S HA 0.325 4.794 4.470 -0.003 0.000 0.285 301 S C 1.232 175.816 174.600 -0.027 0.000 1.283 301 S CA 1.112 59.319 58.200 0.013 0.000 1.072 301 S CB 0.199 63.404 63.200 0.007 0.000 0.867 301 S HN 1.167 nan 8.310 nan 0.000 0.492 302 G N 3.903 112.689 108.800 -0.023 0.000 2.143 302 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.249 302 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.249 302 G C -0.008 174.795 174.900 -0.161 0.000 0.981 302 G CA 0.318 45.364 45.100 -0.090 0.000 0.665 302 G HN 0.757 nan 8.290 nan 0.000 0.528 303 I N 0.068 120.581 120.570 -0.095 0.000 2.499 303 I HA 0.375 4.544 4.170 -0.003 0.000 0.288 303 I C 0.319 176.455 176.117 0.031 0.000 1.048 303 I CA -1.258 59.964 61.300 -0.129 0.000 1.062 303 I CB 0.991 38.931 38.000 -0.100 0.000 1.238 303 I HN -0.006 nan 8.210 nan 0.000 0.426 304 W N 4.644 125.945 121.300 0.001 0.000 2.089 304 W HA 0.413 5.071 4.660 -0.003 0.000 0.355 304 W C 1.042 177.370 176.519 -0.320 0.000 1.305 304 W CA 0.680 57.998 57.345 -0.045 0.000 1.281 304 W CB -0.389 29.182 29.460 0.186 0.000 1.183 304 W HN 0.795 nan 8.180 nan 0.000 0.604 305 G N 1.474 109.870 108.800 -0.674 0.000 2.698 305 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.225 305 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.225 305 G C -2.778 172.037 174.900 -0.142 0.000 1.345 305 G CA -1.149 43.498 45.100 -0.755 0.000 0.871 305 G HN 0.368 nan 8.290 nan 0.000 0.540 306 P HA 0.289 nan 4.420 nan 0.000 0.271 306 P C -1.057 176.521 177.300 0.463 0.000 1.226 306 P CA 0.371 63.537 63.100 0.109 0.000 0.765 306 P CB 0.111 31.704 31.700 -0.178 0.000 0.835 307 Y N 2.434 123.046 120.300 0.521 0.000 2.417 307 Y HA 0.219 4.767 4.550 -0.002 0.000 0.336 307 Y C 0.774 176.811 175.900 0.229 0.000 0.961 307 Y CA -1.206 57.118 58.100 0.372 0.000 1.215 307 Y CB 0.792 39.408 38.460 0.260 0.000 1.120 307 Y HN 0.346 nan 8.280 nan 0.000 0.499 308 Y N 2.284 122.578 120.300 -0.009 0.000 2.442 308 Y HA 0.012 4.561 4.550 -0.002 0.000 0.330 308 Y C 1.202 176.963 175.900 -0.233 0.000 1.129 308 Y CA 0.340 58.110 58.100 -0.550 0.000 1.365 308 Y CB 0.584 38.411 38.460 -1.055 0.000 1.233 308 Y HN 0.810 nan 8.280 nan 0.000 0.529 309 S N 2.009 117.246 115.700 -0.772 0.000 3.473 309 S HA -0.311 4.158 4.470 -0.003 0.000 0.339 309 S C 1.102 175.577 174.600 -0.208 0.000 1.148 309 S CA 0.730 58.632 58.200 -0.497 0.000 0.969 309 S CB -1.507 61.392 63.200 -0.502 0.000 0.936 309 S HN 0.924 nan 8.310 nan 0.000 0.530 310 A N -0.490 122.267 122.820 -0.104 0.000 2.016 310 A HA 0.282 4.601 4.320 -0.003 0.000 0.217 310 A C 1.693 179.241 177.584 -0.061 0.000 1.162 310 A CA 1.331 53.322 52.037 -0.075 0.000 0.662 310 A CB -0.047 18.939 19.000 -0.023 0.000 0.812 310 A HN 0.652 nan 8.150 nan 0.000 0.450 311 I N -2.579 117.973 120.570 -0.030 0.000 3.650 311 I HA 0.276 4.444 4.170 -0.003 0.000 0.261 311 I C 0.060 176.139 176.117 -0.064 0.000 1.154 311 I CA 0.114 61.396 61.300 -0.029 0.000 1.418 311 I CB 0.419 38.417 38.000 -0.004 0.000 1.539 311 I HN 0.093 nan 8.210 nan 0.000 0.449 312 L N 2.452 123.636 121.223 -0.066 0.000 2.322 312 L HA 0.464 4.802 4.340 -0.003 0.000 0.281 312 L C -2.428 174.432 176.870 -0.017 0.000 1.014 312 L CA -1.693 53.128 54.840 -0.031 0.000 0.815 312 L CB 1.767 43.786 42.059 -0.067 0.000 1.247 312 L HN -0.192 nan 8.230 nan 0.000 0.421 313 P HA 0.006 nan 4.420 nan 0.000 0.262 313 P C -0.396 176.844 177.300 -0.100 0.000 1.182 313 P CA 0.476 63.514 63.100 -0.103 0.000 0.761 313 P CB 0.350 32.024 31.700 -0.043 0.000 0.795 314 E N -0.898 119.083 120.200 -0.365 0.000 3.628 314 E HA -0.249 4.099 4.350 -0.003 0.000 0.309 314 E C -0.684 175.680 176.600 -0.393 0.000 0.839 314 E CA 0.752 56.944 56.400 -0.346 0.000 1.123 314 E CB -1.699 27.919 29.700 -0.136 0.000 1.568 314 E HN 0.499 nan 8.360 nan 0.000 0.440 315 Y N -0.654 119.450 120.300 -0.327 0.000 2.393 315 Y HA 0.381 4.929 4.550 -0.003 0.000 0.341 315 Y C 0.090 175.896 175.900 -0.156 0.000 0.988 315 Y CA -0.800 57.243 58.100 -0.095 0.000 1.078 315 Y CB 0.843 39.299 38.460 -0.007 0.000 1.203 315 Y HN -0.026 nan 8.280 nan 0.000 0.453 316 W N 5.347 126.791 121.300 0.240 0.000 2.311 316 W HA 0.444 5.103 4.660 -0.002 0.000 0.310 316 W C -0.708 175.954 176.519 0.238 0.000 1.274 316 W CA -0.470 57.020 57.345 0.242 0.000 1.215 316 W CB 0.634 30.205 29.460 0.185 0.000 1.227 316 W HN 0.247 nan 8.180 nan 0.000 0.523 317 L N 5.478 126.962 121.223 0.434 0.000 2.282 317 L HA 0.444 4.782 4.340 -0.003 0.000 0.288 317 L C -0.504 176.561 176.870 0.325 0.000 1.033 317 L CA -0.270 54.776 54.840 0.342 0.000 0.807 317 L CB 0.390 42.644 42.059 0.325 0.000 1.209 317 L HN 0.318 nan 8.230 nan 0.000 0.423 318 N N 4.741 123.586 118.700 0.241 0.000 2.425 318 N HA 0.230 4.968 4.740 -0.003 0.000 0.268 318 N C -1.172 174.402 175.510 0.108 0.000 0.991 318 N CA -0.252 52.889 53.050 0.151 0.000 0.931 318 N CB 1.733 40.310 38.487 0.149 0.000 1.130 318 N HN 0.662 nan 8.380 nan 0.000 0.493 319 E N 1.661 121.959 120.200 0.163 0.000 2.185 319 E HA 0.491 4.840 4.350 -0.003 0.000 0.261 319 E C -0.590 176.037 176.600 0.044 0.000 0.879 319 E CA -0.832 55.670 56.400 0.170 0.000 0.756 319 E CB 0.992 30.929 29.700 0.395 0.000 1.152 319 E HN 0.627 nan 8.360 nan 0.000 0.416 320 G N 2.022 110.782 108.800 -0.066 0.000 2.601 320 G HA2 0.814 4.773 3.960 -0.003 0.000 0.317 320 G HA3 0.814 4.773 3.960 -0.003 0.000 0.317 320 G C -0.393 174.401 174.900 -0.176 0.000 1.246 320 G CA -0.303 44.654 45.100 -0.239 0.000 1.012 320 G HN 0.640 nan 8.290 nan 0.000 0.494 321 G N -1.749 106.884 108.800 -0.277 0.000 2.523 321 G HA2 0.542 4.501 3.960 -0.003 0.000 0.291 321 G HA3 0.542 4.501 3.960 -0.003 0.000 0.291 321 G C -1.714 173.139 174.900 -0.079 0.000 1.450 321 G CA -0.683 44.386 45.100 -0.052 0.000 0.790 321 G HN 0.597 nan 8.290 nan 0.000 0.496 322 Q N 0.113 119.982 119.800 0.115 0.000 2.310 322 Q HA 0.476 4.815 4.340 -0.003 0.000 0.270 322 Q C 0.440 176.562 176.000 0.204 0.000 1.025 322 Q CA -0.779 55.114 55.803 0.150 0.000 0.772 322 Q CB 2.218 31.090 28.738 0.224 0.000 1.253 322 Q HN 0.416 nan 8.270 nan 0.000 0.450 323 S N 1.050 116.907 115.700 0.262 0.000 2.428 323 S HA 0.032 4.501 4.470 -0.003 0.000 0.230 323 S C 0.375 175.186 174.600 0.352 0.000 1.014 323 S CA 0.791 59.234 58.200 0.405 0.000 0.957 323 S CB 0.275 63.787 63.200 0.520 0.000 0.784 323 S HN 0.644 nan 8.310 nan 0.000 0.499 324 A N 0.919 123.891 122.820 0.253 0.000 2.457 324 A HA 0.580 4.899 4.320 -0.003 0.000 0.283 324 A C 0.630 178.305 177.584 0.152 0.000 1.166 324 A CA -0.386 51.755 52.037 0.173 0.000 0.740 324 A CB 0.858 19.928 19.000 0.117 0.000 1.181 324 A HN 0.268 nan 8.150 nan 0.000 0.446 325 T N -0.623 114.018 114.554 0.146 0.000 3.478 325 T HA 0.258 4.607 4.350 -0.003 0.000 0.223 325 T C 1.915 176.696 174.700 0.133 0.000 0.958 325 T CA 1.150 63.348 62.100 0.163 0.000 1.324 325 T CB -0.786 68.199 68.868 0.194 0.000 1.262 325 T HN 0.861 nan 8.240 nan 0.000 0.379 326 G N 1.324 110.174 108.800 0.082 0.000 2.422 326 G HA2 0.104 4.062 3.960 -0.003 0.000 0.218 326 G HA3 0.104 4.062 3.960 -0.003 0.000 0.218 326 G C 1.839 176.783 174.900 0.072 0.000 1.146 326 G CA 1.022 46.145 45.100 0.039 0.000 0.769 326 G HN 0.814 nan 8.290 nan 0.000 0.547 327 A N 0.222 123.087 122.820 0.076 0.000 1.972 327 A HA 0.083 4.402 4.320 -0.003 0.000 0.219 327 A C 2.300 179.920 177.584 0.059 0.000 1.169 327 A CA 1.620 53.698 52.037 0.068 0.000 0.635 327 A CB -0.299 18.737 19.000 0.059 0.000 0.810 327 A HN 0.425 nan 8.150 nan 0.000 0.446 328 L N -0.270 120.974 121.223 0.035 0.000 2.068 328 L HA 0.048 4.387 4.340 -0.003 0.000 0.204 328 L C 2.172 179.068 176.870 0.043 0.000 1.076 328 L CA 1.477 56.291 54.840 -0.044 0.000 0.753 328 L CB -0.509 41.473 42.059 -0.128 0.000 0.910 328 L HN 0.396 nan 8.230 nan 0.000 0.439 329 I N -0.050 120.582 120.570 0.102 0.000 2.208 329 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 329 I C 1.913 178.141 176.117 0.185 0.000 1.097 329 I CA 1.513 62.924 61.300 0.185 0.000 1.363 329 I CB -0.448 37.703 38.000 0.251 0.000 1.051 329 I HN 0.288 nan 8.210 nan 0.000 0.413 330 D N -0.747 119.743 120.400 0.149 0.000 2.183 330 D HA -0.198 4.440 4.640 -0.003 0.000 0.203 330 D C 1.944 178.258 176.300 0.022 0.000 0.969 330 D CA 1.192 55.244 54.000 0.087 0.000 0.842 330 D CB -0.285 40.569 40.800 0.089 0.000 0.957 330 D HN 0.475 nan 8.370 nan 0.000 0.484 331 H N 0.444 119.499 119.070 -0.024 0.000 2.326 331 H HA -0.045 4.510 4.556 -0.003 0.000 0.301 331 H C 1.965 177.280 175.328 -0.021 0.000 1.081 331 H CA 1.260 57.290 56.048 -0.029 0.000 1.334 331 H CB -0.063 29.687 29.762 -0.019 0.000 1.385 331 H HN -0.048 nan 8.280 nan 0.000 0.504 332 I N 0.547 121.115 120.570 -0.003 0.000 2.252 332 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 332 I C 2.434 178.532 176.117 -0.031 0.000 1.102 332 I CA 1.143 62.434 61.300 -0.016 0.000 1.385 332 I CB -0.853 37.203 38.000 0.093 0.000 1.064 332 I HN 0.428 nan 8.210 nan 0.000 0.414 333 I N 0.375 120.919 120.570 -0.043 0.000 2.163 333 I HA -0.310 3.858 4.170 -0.003 0.000 0.240 333 I C 2.393 178.305 176.117 -0.342 0.000 1.081 333 I CA 1.409 62.625 61.300 -0.141 0.000 1.353 333 I CB -0.275 37.617 38.000 -0.179 0.000 1.054 333 I HN 0.270 nan 8.210 nan 0.000 0.407 334 Q N -0.355 119.146 119.800 -0.498 0.000 2.432 334 Q HA -0.030 4.309 4.340 -0.003 0.000 0.205 334 Q C 2.154 177.974 176.000 -0.299 0.000 0.945 334 Q CA 0.638 56.002 55.803 -0.731 0.000 0.924 334 Q CB 0.171 28.543 28.738 -0.610 0.000 1.016 334 Q HN 0.309 nan 8.270 nan 0.000 0.503 335 S N -0.308 115.249 115.700 -0.237 0.000 2.481 335 S HA -0.071 4.397 4.470 -0.003 0.000 0.231 335 S C 0.228 174.798 174.600 -0.049 0.000 0.996 335 S CA 0.232 58.327 58.200 -0.175 0.000 0.942 335 S CB -0.127 62.876 63.200 -0.330 0.000 0.768 335 S HN 0.419 nan 8.310 nan 0.000 0.520 336 H N 1.065 120.094 119.070 -0.069 0.000 2.646 336 H HA 0.206 4.760 4.556 -0.003 0.000 0.325 336 H C -1.820 173.542 175.328 0.057 0.000 1.075 336 H CA -1.738 54.313 56.048 0.005 0.000 1.421 336 H CB 1.153 30.927 29.762 0.021 0.000 1.461 336 H HN -0.098 nan 8.280 nan 0.000 0.525 337 P HA -0.198 nan 4.420 nan 0.000 0.217 337 P C 0.684 178.088 177.300 0.174 0.000 1.148 337 P CA 1.188 64.291 63.100 0.005 0.000 0.828 337 P CB 0.137 31.764 31.700 -0.122 0.000 0.783 338 C N -3.434 116.126 119.300 0.434 0.000 2.576 338 C HA 0.042 4.500 4.460 -0.003 0.000 0.267 338 C C 2.358 177.446 174.990 0.164 0.000 1.364 338 C CA -0.525 58.647 59.018 0.257 0.000 1.723 338 C CB -2.185 25.686 27.740 0.219 0.000 1.778 338 C HN 0.240 nan 8.230 nan 0.000 0.572 339 Y N 3.635 123.983 120.300 0.080 0.000 2.070 339 Y HA -0.119 4.429 4.550 -0.003 0.000 0.280 339 Y C -0.575 175.310 175.900 -0.025 0.000 1.148 339 Y CA 1.809 59.909 58.100 -0.001 0.000 1.125 339 Y CB -1.773 36.688 38.460 0.001 0.000 0.975 339 Y HN 0.221 nan 8.280 nan 0.000 0.492 340 P HA -0.192 nan 4.420 nan 0.000 0.215 340 P C 1.522 178.669 177.300 -0.255 0.000 1.153 340 P CA 2.664 65.553 63.100 -0.351 0.000 0.853 340 P CB -0.387 31.233 31.700 -0.133 0.000 0.788 341 A N -0.704 122.033 122.820 -0.138 0.000 1.877 341 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 341 A C 2.164 179.677 177.584 -0.118 0.000 1.186 341 A CA 1.497 53.475 52.037 -0.099 0.000 0.620 341 A CB -1.676 17.297 19.000 -0.044 0.000 0.822 341 A HN 0.149 nan 8.150 nan 0.000 0.443 342 L N -0.759 120.391 121.223 -0.121 0.000 2.046 342 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 342 L C 2.252 179.022 176.870 -0.168 0.000 1.077 342 L CA 1.918 56.689 54.840 -0.115 0.000 0.747 342 L CB -0.631 41.379 42.059 -0.081 0.000 0.896 342 L HN 0.370 nan 8.230 nan 0.000 0.432 343 L N -0.270 120.784 121.223 -0.282 0.000 2.042 343 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 343 L C 2.469 179.217 176.870 -0.203 0.000 1.076 343 L CA 2.003 56.660 54.840 -0.305 0.000 0.749 343 L CB -0.819 40.906 42.059 -0.557 0.000 0.893 343 L HN 0.481 nan 8.230 nan 0.000 0.432 344 E N -0.977 119.111 120.200 -0.187 0.000 2.058 344 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 344 E C 2.030 178.568 176.600 -0.104 0.000 0.997 344 E CA 1.597 57.920 56.400 -0.129 0.000 0.801 344 E CB -0.069 29.566 29.700 -0.109 0.000 0.746 344 E HN 0.721 nan 8.360 nan 0.000 0.450 345 Q N -0.244 119.495 119.800 -0.102 0.000 2.230 345 Q HA -0.071 4.267 4.340 -0.003 0.000 0.202 345 Q C 2.110 178.050 176.000 -0.099 0.000 0.963 345 Q CA 1.053 56.801 55.803 -0.091 0.000 0.866 345 Q CB -0.270 28.419 28.738 -0.082 0.000 0.931 345 Q HN 0.212 nan 8.270 nan 0.000 0.452 346 A N 2.636 125.391 122.820 -0.108 0.000 1.865 346 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 346 A C 2.183 179.715 177.584 -0.086 0.000 1.191 346 A CA 1.746 53.722 52.037 -0.102 0.000 0.623 346 A CB -0.418 18.517 19.000 -0.109 0.000 0.826 346 A HN 0.296 nan 8.150 nan 0.000 0.444 347 K N -0.342 120.006 120.400 -0.085 0.000 2.032 347 K HA -0.149 4.170 4.320 -0.003 0.000 0.209 347 K C 1.799 178.362 176.600 -0.062 0.000 1.048 347 K CA 1.354 57.600 56.287 -0.068 0.000 0.927 347 K CB -0.352 32.107 32.500 -0.069 0.000 0.712 347 K HN 0.443 nan 8.250 nan 0.000 0.441 348 N N 1.133 119.793 118.700 -0.067 0.000 2.272 348 N HA -0.148 4.590 4.740 -0.003 0.000 0.185 348 N C 1.045 176.517 175.510 -0.063 0.000 1.014 348 N CA 1.187 54.200 53.050 -0.060 0.000 0.870 348 N CB 0.076 38.527 38.487 -0.061 0.000 0.975 348 N HN 0.253 nan 8.380 nan 0.000 0.433 349 K N -0.328 120.027 120.400 -0.075 0.000 2.374 349 K HA 0.145 4.463 4.320 -0.003 0.000 0.196 349 K C 0.588 177.150 176.600 -0.063 0.000 1.023 349 K CA 0.095 56.334 56.287 -0.081 0.000 1.103 349 K CB 0.647 33.075 32.500 -0.119 0.000 0.848 349 K HN 0.095 nan 8.250 nan 0.000 0.528 350 G N 2.268 111.036 108.800 -0.053 0.000 2.272 350 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.280 350 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.280 350 G C -0.548 174.332 174.900 -0.033 0.000 1.067 350 G CA 0.154 45.231 45.100 -0.038 0.000 0.902 350 G HN 0.365 nan 8.290 nan 0.000 0.500 351 E N -0.281 119.894 120.200 -0.041 0.000 2.299 351 E HA 0.608 4.956 4.350 -0.003 0.000 0.265 351 E C 0.720 177.304 176.600 -0.027 0.000 0.911 351 E CA -0.324 56.058 56.400 -0.030 0.000 0.789 351 E CB 1.455 31.126 29.700 -0.048 0.000 1.246 351 E HN 0.360 nan 8.360 nan 0.000 0.427 352 T N -1.008 113.548 114.554 0.004 0.000 2.849 352 T HA 0.136 4.484 4.350 -0.003 0.000 0.284 352 T C 1.133 175.785 174.700 -0.079 0.000 1.004 352 T CA -0.557 61.540 62.100 -0.005 0.000 1.021 352 T CB 0.737 69.672 68.868 0.113 0.000 1.013 352 T HN 0.438 nan 8.240 nan 0.000 0.527 353 I N 0.807 121.246 120.570 -0.217 0.000 2.361 353 I HA -0.059 4.110 4.170 -0.003 0.000 0.251 353 I C 1.722 177.644 176.117 -0.325 0.000 1.133 353 I CA 1.289 62.416 61.300 -0.289 0.000 1.413 353 I CB -0.658 37.157 38.000 -0.310 0.000 1.073 353 I HN 0.758 nan 8.210 nan 0.000 0.424 354 Y N 0.830 121.094 120.300 -0.060 0.000 2.181 354 Y HA -0.174 4.374 4.550 -0.003 0.000 0.288 354 Y C 2.486 178.380 175.900 -0.010 0.000 1.146 354 Y CA 1.630 59.686 58.100 -0.073 0.000 1.164 354 Y CB -1.041 37.441 38.460 0.037 0.000 0.982 354 Y HN 0.244 nan 8.280 nan 0.000 0.515 355 E N 0.128 120.421 120.200 0.156 0.000 2.110 355 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 355 E C 2.437 179.090 176.600 0.088 0.000 0.988 355 E CA 0.943 57.415 56.400 0.120 0.000 0.804 355 E CB -0.310 29.442 29.700 0.086 0.000 0.745 355 E HN 0.475 nan 8.360 nan 0.000 0.458 356 A N 1.210 124.039 122.820 0.015 0.000 1.902 356 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 356 A C 2.195 179.809 177.584 0.050 0.000 1.181 356 A CA 1.091 53.131 52.037 0.006 0.000 0.623 356 A CB -0.596 18.367 19.000 -0.062 0.000 0.818 356 A HN 0.124 nan 8.150 nan 0.000 0.443 357 L N -0.395 120.803 121.223 -0.040 0.000 2.093 357 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 357 L C 2.224 179.159 176.870 0.108 0.000 1.085 357 L CA 1.078 55.877 54.840 -0.068 0.000 0.755 357 L CB -0.611 41.171 42.059 -0.462 0.000 0.904 357 L HN 0.322 nan 8.230 nan 0.000 0.435 358 N N -0.549 118.254 118.700 0.171 0.000 2.166 358 N HA -0.237 4.501 4.740 -0.003 0.000 0.186 358 N C 1.696 177.307 175.510 0.168 0.000 1.019 358 N CA 1.175 54.357 53.050 0.220 0.000 0.856 358 N CB -0.444 38.176 38.487 0.222 0.000 0.993 358 N HN 0.328 nan 8.380 nan 0.000 0.426 359 Y N 1.423 121.756 120.300 0.055 0.000 2.145 359 Y HA -0.102 4.446 4.550 -0.002 0.000 0.286 359 Y C 2.102 178.021 175.900 0.031 0.000 1.145 359 Y CA 1.385 59.506 58.100 0.035 0.000 1.148 359 Y CB -0.353 38.118 38.460 0.018 0.000 0.981 359 Y HN -0.027 nan 8.280 nan 0.000 0.507 360 I N -0.837 119.807 120.570 0.122 0.000 2.208 360 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 360 I C 2.097 178.197 176.117 -0.029 0.000 1.097 360 I CA 0.807 62.125 61.300 0.029 0.000 1.363 360 I CB -0.479 37.566 38.000 0.076 0.000 1.051 360 I HN 0.248 nan 8.210 nan 0.000 0.413 361 L N 0.585 121.824 121.223 0.027 0.000 1.989 361 L HA -0.215 4.123 4.340 -0.003 0.000 0.211 361 L C 2.623 179.470 176.870 -0.038 0.000 1.071 361 L CA 1.834 56.689 54.840 0.025 0.000 0.749 361 L CB -1.140 40.971 42.059 0.087 0.000 0.890 361 L HN 0.172 nan 8.230 nan 0.000 0.431 362 R N -1.173 119.282 120.500 -0.075 0.000 2.083 362 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 362 R C 1.137 177.338 176.300 -0.164 0.000 1.137 362 R CA 0.628 56.659 56.100 -0.116 0.000 0.951 362 R CB -0.203 30.018 30.300 -0.133 0.000 0.851 362 R HN 0.441 nan 8.270 nan 0.000 0.434 366 G N -0.654 108.129 108.800 -0.028 0.000 2.507 366 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.240 366 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.240 366 G C -0.010 174.879 174.900 -0.018 0.000 1.119 366 G CA 0.970 46.057 45.100 -0.023 0.000 0.664 366 G HN 0.903 nan 8.290 nan 0.000 0.516 367 E N -0.087 120.107 120.200 -0.009 0.000 2.356 367 E HA 0.364 4.712 4.350 -0.003 0.000 0.275 367 E C -2.132 174.463 176.600 -0.009 0.000 0.904 367 E CA -1.547 54.851 56.400 -0.004 0.000 0.757 367 E CB 2.213 31.921 29.700 0.013 0.000 1.232 367 E HN 0.004 nan 8.360 nan 0.000 0.442 368 P HA -0.160 nan 4.420 nan 0.000 0.216 368 P C 1.091 178.373 177.300 -0.031 0.000 1.150 368 P CA 2.032 65.121 63.100 -0.018 0.000 0.837 368 P CB 0.265 31.961 31.700 -0.007 0.000 0.786 369 E N -0.521 119.671 120.200 -0.013 0.000 2.516 369 E HA -0.109 4.239 4.350 -0.003 0.000 0.199 369 E C 1.474 178.054 176.600 -0.033 0.000 1.069 369 E CA 0.801 57.189 56.400 -0.020 0.000 0.876 369 E CB -1.355 28.363 29.700 0.028 0.000 0.843 369 E HN 0.265 nan 8.360 nan 0.000 0.530 370 N N -0.647 118.051 118.700 -0.002 0.000 2.236 370 N HA 0.226 4.965 4.740 -0.003 0.000 0.196 370 N C 1.425 176.873 175.510 -0.104 0.000 1.114 370 N CA -0.075 53.027 53.050 0.086 0.000 0.859 370 N CB 0.324 38.902 38.487 0.152 0.000 0.982 370 N HN 0.447 nan 8.380 nan 0.000 0.493 371 I N 0.755 121.223 120.570 -0.171 0.000 2.226 371 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 371 I C 2.196 178.159 176.117 -0.256 0.000 1.100 371 I CA 0.940 62.150 61.300 -0.149 0.000 1.374 371 I CB -0.099 37.847 38.000 -0.089 0.000 1.057 371 I HN 0.066 nan 8.210 nan 0.000 0.413 372 A N 0.752 123.278 122.820 -0.490 0.000 1.972 372 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 372 A C 1.898 179.020 177.584 -0.769 0.000 1.169 372 A CA 1.374 53.074 52.037 -0.562 0.000 0.635 372 A CB -0.884 17.725 19.000 -0.652 0.000 0.810 372 A HN 0.389 nan 8.150 nan 0.000 0.446 373 F N 0.145 119.711 119.950 -0.640 0.000 2.546 373 F HA 0.016 4.541 4.527 -0.002 0.000 0.298 373 F C 1.767 177.421 175.800 -0.243 0.000 1.120 373 F CA 0.161 57.740 58.000 -0.700 0.000 1.456 373 F CB -0.858 37.843 39.000 -0.499 0.000 1.088 373 F HN 0.092 nan 8.300 nan 0.000 0.572 374 L N -0.046 121.156 121.223 -0.035 0.000 2.189 374 L HA -0.203 4.135 4.340 -0.003 0.000 0.214 374 L C 1.867 178.758 176.870 0.035 0.000 1.097 374 L CA 1.786 56.634 54.840 0.012 0.000 0.764 374 L CB -1.004 41.053 42.059 -0.003 0.000 0.900 374 L HN 0.273 nan 8.230 nan 0.000 0.436 375 T N -5.147 109.443 114.554 0.060 0.000 3.264 375 T HA 0.075 4.424 4.350 -0.003 0.000 0.257 375 T C 1.032 175.775 174.700 0.072 0.000 0.976 375 T CA -0.176 61.954 62.100 0.049 0.000 0.908 375 T CB -0.270 68.627 68.868 0.049 0.000 1.082 375 T HN 0.097 nan 8.240 nan 0.000 0.567 376 N N 2.174 120.970 118.700 0.160 0.000 2.272 376 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 376 N C 0.900 176.436 175.510 0.044 0.000 1.014 376 N CA 1.357 54.541 53.050 0.224 0.000 0.870 376 N CB -0.014 38.605 38.487 0.220 0.000 0.975 376 N HN 0.438 nan 8.380 nan 0.000 0.433 377 D N -0.979 119.379 120.400 -0.070 0.000 2.479 377 D HA 0.207 4.845 4.640 -0.003 0.000 0.218 377 D C -0.416 175.726 176.300 -0.263 0.000 1.177 377 D CA 0.018 53.955 54.000 -0.105 0.000 0.830 377 D CB 1.098 41.898 40.800 0.001 0.000 1.014 377 D HN 0.272 nan 8.370 nan 0.000 0.503 378 I N 1.638 121.947 120.570 -0.435 0.000 2.439 378 I HA 0.226 4.394 4.170 -0.003 0.000 0.285 378 I C -0.146 175.708 176.117 -0.439 0.000 1.021 378 I CA -0.538 60.578 61.300 -0.305 0.000 1.091 378 I CB 1.544 39.490 38.000 -0.090 0.000 1.242 378 I HN -0.148 nan 8.210 nan 0.000 0.439 382 P HA 0.103 nan 4.420 nan 0.000 0.256 382 P C -0.173 177.396 177.300 0.448 0.000 1.384 382 P CA 0.215 63.464 63.100 0.249 0.000 0.879 382 P CB -0.198 31.621 31.700 0.199 0.000 1.403 383 Y N -0.760 119.709 120.300 0.282 0.000 2.871 383 Y HA 0.162 4.711 4.550 -0.003 0.000 0.378 383 Y C 1.477 177.510 175.900 0.222 0.000 1.069 383 Y CA -1.306 56.902 58.100 0.181 0.000 1.662 383 Y CB -1.815 36.651 38.460 0.011 0.000 1.561 383 Y HN -0.123 nan 8.280 nan 0.000 0.483 384 F N -0.920 119.142 119.950 0.187 0.000 2.202 384 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 384 F C 1.849 177.737 175.800 0.148 0.000 1.082 384 F CA 1.463 59.535 58.000 0.120 0.000 1.313 384 F CB -0.361 38.670 39.000 0.051 0.000 1.024 384 F HN 0.273 nan 8.300 nan 0.000 0.495 385 H N -0.464 118.752 119.070 0.244 0.000 2.481 385 H HA 0.461 5.016 4.556 -0.002 0.000 0.273 385 H C 0.627 176.073 175.328 0.197 0.000 1.145 385 H CA 0.087 56.214 56.048 0.132 0.000 0.964 385 H CB -0.430 29.366 29.762 0.058 0.000 1.722 385 H HN 0.244 nan 8.280 nan 0.000 0.573 386 G N 0.907 109.795 108.800 0.147 0.000 2.741 386 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.222 386 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.222 386 G C -0.801 174.111 174.900 0.021 0.000 1.364 386 G CA -0.252 44.889 45.100 0.068 0.000 0.866 386 G HN 0.623 nan 8.290 nan 0.000 0.555 387 N N -0.465 118.120 118.700 -0.191 0.000 2.314 387 N HA 0.409 5.148 4.740 -0.003 0.000 0.294 387 N C 1.118 176.513 175.510 -0.191 0.000 1.029 387 N CA -0.489 52.364 53.050 -0.327 0.000 0.845 387 N CB 1.793 39.734 38.487 -0.911 0.000 1.321 387 N HN 0.765 nan 8.380 nan 0.000 0.481 388 R N 2.002 122.417 120.500 -0.141 0.000 2.055 388 R HA 0.186 4.524 4.340 -0.003 0.000 0.221 388 R C -0.203 175.909 176.300 -0.312 0.000 1.154 388 R CA 0.701 56.687 56.100 -0.191 0.000 0.975 388 R CB 0.063 30.236 30.300 -0.212 0.000 0.869 388 R HN 0.470 nan 8.270 nan 0.000 0.437 389 S N 0.699 116.204 115.700 -0.325 0.000 2.521 389 S HA 0.363 4.831 4.470 -0.003 0.000 0.295 389 S C -2.473 171.933 174.600 -0.323 0.000 1.098 389 S CA -1.294 56.694 58.200 -0.353 0.000 0.999 389 S CB 2.542 65.498 63.200 -0.407 0.000 1.034 389 S HN 0.225 nan 8.310 nan 0.000 0.483 390 P HA 0.300 nan 4.420 nan 0.000 0.272 390 P C 0.456 177.588 177.300 -0.279 0.000 1.408 390 P CA -0.166 62.723 63.100 -0.352 0.000 0.996 390 P CB 0.244 31.677 31.700 -0.445 0.000 1.481 391 R N 0.325 120.648 120.500 -0.297 0.000 2.246 391 R HA 0.338 4.676 4.340 -0.003 0.000 0.199 391 R C 0.892 177.084 176.300 -0.180 0.000 0.984 391 R CA 0.565 56.505 56.100 -0.267 0.000 1.015 391 R CB -0.400 29.654 30.300 -0.411 0.000 0.930 391 R HN -0.013 nan 8.270 nan 0.000 0.475 392 A N 2.656 125.370 122.820 -0.178 0.000 2.560 392 A HA -0.203 4.115 4.320 -0.003 0.000 0.299 392 A C -0.371 177.178 177.584 -0.057 0.000 1.484 392 A CA 0.922 52.906 52.037 -0.089 0.000 0.749 392 A CB -1.719 17.267 19.000 -0.025 0.000 1.072 392 A HN 0.460 nan 8.150 nan 0.000 0.426 393 N N -0.148 118.493 118.700 -0.098 0.000 2.577 393 N HA 0.429 5.167 4.740 -0.003 0.000 0.275 393 N C -1.784 173.682 175.510 -0.074 0.000 1.091 393 N CA -1.602 51.410 53.050 -0.063 0.000 0.843 393 N CB 1.533 39.996 38.487 -0.041 0.000 1.295 393 N HN 0.089 nan 8.380 nan 0.000 0.530 394 P HA 0.057 nan 4.420 nan 0.000 0.242 394 P C 0.109 177.383 177.300 -0.043 0.000 1.197 394 P CA 0.550 63.594 63.100 -0.094 0.000 0.765 394 P CB 0.498 32.028 31.700 -0.283 0.000 0.936 395 N N -0.283 118.408 118.700 -0.016 0.000 2.373 395 N HA 0.074 4.812 4.740 -0.003 0.000 0.181 395 N C 0.944 176.485 175.510 0.052 0.000 1.082 395 N CA 0.119 53.186 53.050 0.028 0.000 0.885 395 N CB 0.116 38.631 38.487 0.046 0.000 0.977 395 N HN 0.264 nan 8.380 nan 0.000 0.462 396 L N 1.227 122.455 121.223 0.008 0.000 2.482 396 L HA 0.072 4.410 4.340 -0.003 0.000 0.273 396 L C 1.026 177.893 176.870 -0.005 0.000 1.228 396 L CA 0.284 55.092 54.840 -0.054 0.000 0.827 396 L CB 0.385 42.379 42.059 -0.109 0.000 1.099 396 L HN 0.139 nan 8.230 nan 0.000 0.494 397 T N -1.451 113.061 114.554 -0.070 0.000 2.838 397 T HA 0.613 4.962 4.350 -0.003 0.000 0.292 397 T C -0.111 174.520 174.700 -0.115 0.000 1.113 397 T CA -0.569 61.508 62.100 -0.039 0.000 1.008 397 T CB 1.479 70.344 68.868 -0.006 0.000 1.259 397 T HN 0.660 nan 8.240 nan 0.000 0.520 398 G N -0.290 108.294 108.800 -0.360 0.000 2.507 398 G HA2 0.640 4.598 3.960 -0.003 0.000 0.271 398 G HA3 0.640 4.598 3.960 -0.003 0.000 0.271 398 G C -0.797 173.926 174.900 -0.294 0.000 1.189 398 G CA -0.913 43.879 45.100 -0.513 0.000 0.859 398 G HN 0.846 nan 8.290 nan 0.000 0.542 399 I N 0.474 120.979 120.570 -0.108 0.000 2.582 399 I HA 0.398 4.567 4.170 -0.003 0.000 0.292 399 I C -0.691 175.479 176.117 0.087 0.000 1.066 399 I CA -0.608 60.690 61.300 -0.003 0.000 1.053 399 I CB 2.403 40.429 38.000 0.043 0.000 1.241 399 I HN 0.206 nan 8.210 nan 0.000 0.421 400 I N 4.073 124.707 120.570 0.107 0.000 2.569 400 I HA 0.473 4.642 4.170 -0.003 0.000 0.296 400 I C 0.076 176.261 176.117 0.115 0.000 1.028 400 I CA -0.415 60.972 61.300 0.145 0.000 1.082 400 I CB 2.446 40.555 38.000 0.181 0.000 1.264 400 I HN 0.608 nan 8.210 nan 0.000 0.429 401 T N 0.432 115.059 114.554 0.122 0.000 2.926 401 T HA 0.679 5.027 4.350 -0.003 0.000 0.289 401 T C 0.613 175.358 174.700 0.074 0.000 1.054 401 T CA -0.097 62.068 62.100 0.108 0.000 1.015 401 T CB 1.765 70.728 68.868 0.158 0.000 1.167 401 T HN 1.149 nan 8.240 nan 0.000 0.526 402 G N 0.633 109.471 108.800 0.063 0.000 2.160 402 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.244 402 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.244 402 G C -0.075 174.852 174.900 0.045 0.000 1.022 402 G CA 0.142 45.266 45.100 0.040 0.000 0.741 402 G HN 0.925 nan 8.290 nan 0.000 0.508 403 L N -0.576 120.679 121.223 0.053 0.000 2.426 403 L HA 0.561 4.899 4.340 -0.003 0.000 0.271 403 L C 0.861 177.759 176.870 0.046 0.000 1.169 403 L CA 0.129 55.003 54.840 0.056 0.000 0.836 403 L CB 0.804 42.897 42.059 0.057 0.000 1.112 403 L HN 0.144 nan 8.230 nan 0.000 0.465 404 K N 1.744 122.173 120.400 0.049 0.000 2.433 404 K HA 0.404 4.723 4.320 -0.003 0.000 0.252 404 K C 0.471 177.095 176.600 0.040 0.000 1.015 404 K CA -0.924 55.388 56.287 0.041 0.000 0.860 404 K CB 2.049 34.575 32.500 0.043 0.000 1.359 404 K HN 0.404 nan 8.250 nan 0.000 0.452 405 L N 0.492 121.734 121.223 0.032 0.000 2.275 405 L HA -0.023 4.315 4.340 -0.003 0.000 0.215 405 L C 1.024 177.914 176.870 0.033 0.000 1.119 405 L CA 0.613 55.468 54.840 0.027 0.000 0.790 405 L CB -0.110 41.961 42.059 0.020 0.000 0.919 405 L HN 0.535 nan 8.230 nan 0.000 0.443 406 S N -0.131 115.596 115.700 0.045 0.000 2.552 406 S HA 0.017 4.486 4.470 -0.003 0.000 0.289 406 S C 0.292 174.941 174.600 0.082 0.000 1.304 406 S CA -0.000 58.234 58.200 0.057 0.000 1.063 406 S CB 0.245 63.481 63.200 0.060 0.000 0.848 406 S HN 0.170 nan 8.310 nan 0.000 0.499 407 T N 4.283 118.889 114.554 0.086 0.000 3.150 407 T HA 0.446 4.794 4.350 -0.003 0.000 0.383 407 T C -0.217 174.594 174.700 0.186 0.000 1.313 407 T CA -0.687 61.494 62.100 0.134 0.000 1.235 407 T CB 0.541 69.426 68.868 0.028 0.000 1.088 407 T HN 0.768 nan 8.240 nan 0.000 0.556 408 T N -0.534 114.144 114.554 0.207 0.000 2.887 408 T HA 0.572 4.920 4.350 -0.003 0.000 0.292 408 T C -2.329 172.404 174.700 0.056 0.000 1.087 408 T CA -2.206 59.967 62.100 0.121 0.000 1.009 408 T CB 1.986 70.896 68.868 0.070 0.000 1.203 408 T HN -0.133 nan 8.240 nan 0.000 0.518 409 P HA -0.022 nan 4.420 nan 0.000 0.218 409 P C 1.037 178.304 177.300 -0.056 0.000 1.148 409 P CA 1.008 64.077 63.100 -0.052 0.000 0.822 409 P CB 0.083 31.778 31.700 -0.009 0.000 0.784 410 E N -0.413 119.782 120.200 -0.008 0.000 2.077 410 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 410 E C 0.875 177.478 176.600 0.005 0.000 0.989 410 E CA 0.860 57.264 56.400 0.007 0.000 0.800 410 E CB -0.865 28.848 29.700 0.022 0.000 0.746 410 E HN 0.360 nan 8.360 nan 0.000 0.452 414 L N 0.556 121.839 121.223 0.100 0.000 2.046 414 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 414 L C 2.638 179.568 176.870 0.099 0.000 1.077 414 L CA 2.018 56.910 54.840 0.087 0.000 0.747 414 L CB -0.361 41.733 42.059 0.058 0.000 0.896 414 L HN 0.600 nan 8.230 nan 0.000 0.432 415 R N -0.507 120.062 120.500 0.116 0.000 2.115 415 R HA -0.221 4.118 4.340 -0.003 0.000 0.226 415 R C 2.501 178.897 176.300 0.160 0.000 1.100 415 R CA 1.385 57.563 56.100 0.130 0.000 0.980 415 R CB -0.390 29.999 30.300 0.148 0.000 0.875 415 R HN 0.323 nan 8.270 nan 0.000 0.445 416 Y N 1.302 121.634 120.300 0.054 0.000 2.097 416 Y HA -0.264 4.284 4.550 -0.003 0.000 0.282 416 Y C 1.973 177.927 175.900 0.091 0.000 1.152 416 Y CA 1.734 59.878 58.100 0.075 0.000 1.136 416 Y CB -0.594 37.909 38.460 0.072 0.000 0.975 416 Y HN 0.141 nan 8.280 nan 0.000 0.498 417 L N 1.345 122.478 121.223 -0.150 0.000 2.012 417 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 417 L C 2.497 179.311 176.870 -0.093 0.000 1.073 417 L CA 2.310 57.020 54.840 -0.217 0.000 0.748 417 L CB -1.534 40.494 42.059 -0.052 0.000 0.891 417 L HN 0.349 nan 8.230 nan 0.000 0.431 418 A N -1.654 121.164 122.820 -0.003 0.000 1.940 418 A HA -0.220 4.099 4.320 -0.003 0.000 0.219 418 A C 2.248 179.857 177.584 0.042 0.000 1.176 418 A CA 2.341 54.402 52.037 0.041 0.000 0.631 418 A CB -1.230 17.809 19.000 0.064 0.000 0.814 418 A HN 0.556 nan 8.150 nan 0.000 0.446 419 T N 0.254 114.822 114.554 0.023 0.000 2.708 419 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 419 T C 1.811 176.507 174.700 -0.006 0.000 1.037 419 T CA 1.481 63.595 62.100 0.024 0.000 1.146 419 T CB -0.406 68.484 68.868 0.038 0.000 0.865 419 T HN 0.423 nan 8.240 nan 0.000 0.435 420 I N 1.074 121.596 120.570 -0.080 0.000 2.163 420 I HA -0.275 3.893 4.170 -0.003 0.000 0.243 420 I C 2.821 178.827 176.117 -0.185 0.000 1.085 420 I CA 1.559 62.789 61.300 -0.116 0.000 1.347 420 I CB -0.362 37.516 38.000 -0.203 0.000 1.044 420 I HN 0.329 nan 8.210 nan 0.000 0.408 421 Q N 0.249 119.988 119.800 -0.101 0.000 2.079 421 Q HA -0.149 4.190 4.340 -0.003 0.000 0.200 421 Q C 2.456 178.414 176.000 -0.071 0.000 0.974 421 Q CA 1.551 57.323 55.803 -0.052 0.000 0.840 421 Q CB -0.292 28.541 28.738 0.158 0.000 0.898 421 Q HN 0.578 nan 8.270 nan 0.000 0.430 422 A N 1.086 123.918 122.820 0.020 0.000 1.883 422 A HA -0.193 4.126 4.320 -0.003 0.000 0.217 422 A C 2.081 179.683 177.584 0.029 0.000 1.186 422 A CA 1.273 53.372 52.037 0.103 0.000 0.624 422 A CB -0.775 18.336 19.000 0.185 0.000 0.822 422 A HN 0.299 nan 8.150 nan 0.000 0.444 423 L N -0.916 120.300 121.223 -0.012 0.000 2.046 423 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 423 L C 3.100 179.861 176.870 -0.181 0.000 1.077 423 L CA 1.053 55.895 54.840 0.003 0.000 0.747 423 L CB -0.583 41.532 42.059 0.094 0.000 0.896 423 L HN 0.448 nan 8.230 nan 0.000 0.432 424 A N 0.153 122.641 122.820 -0.553 0.000 1.902 424 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 424 A C 2.242 179.529 177.584 -0.495 0.000 1.181 424 A CA 1.422 52.943 52.037 -0.859 0.000 0.623 424 A CB -0.638 17.720 19.000 -1.070 0.000 0.818 424 A HN 0.363 nan 8.150 nan 0.000 0.443 425 L N -0.809 120.138 121.223 -0.461 0.000 2.093 425 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 425 L C 2.811 179.289 176.870 -0.652 0.000 1.085 425 L CA 0.923 55.397 54.840 -0.610 0.000 0.755 425 L CB -0.744 40.855 42.059 -0.766 0.000 0.904 425 L HN 0.469 nan 8.230 nan 0.000 0.435 426 G N -0.792 107.748 108.800 -0.434 0.000 2.422 426 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.218 426 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.218 426 G C 1.600 176.505 174.900 0.008 0.000 1.146 426 G CA 1.324 46.438 45.100 0.023 0.000 0.769 426 G HN 0.263 nan 8.290 nan 0.000 0.547 427 T N 0.020 114.554 114.554 -0.032 0.000 2.777 427 T HA -0.075 4.274 4.350 -0.003 0.000 0.266 427 T C 2.322 176.996 174.700 -0.044 0.000 1.040 427 T CA 1.234 63.354 62.100 0.034 0.000 1.141 427 T CB -0.101 68.864 68.868 0.161 0.000 0.868 427 T HN 0.377 nan 8.240 nan 0.000 0.444 428 R N 0.003 120.412 120.500 -0.153 0.000 2.091 428 R HA -0.202 4.136 4.340 -0.003 0.000 0.238 428 R C 2.382 178.659 176.300 -0.038 0.000 1.136 428 R CA 1.681 57.656 56.100 -0.209 0.000 0.959 428 R CB -0.383 29.620 30.300 -0.495 0.000 0.856 428 R HN 0.389 nan 8.270 nan 0.000 0.437 429 H N 0.779 119.835 119.070 -0.023 0.000 2.321 429 H HA -0.073 4.482 4.556 -0.003 0.000 0.300 429 H C 1.932 177.284 175.328 0.040 0.000 1.087 429 H CA 2.184 58.333 56.048 0.168 0.000 1.319 429 H CB -0.308 29.594 29.762 0.233 0.000 1.379 429 H HN 0.236 nan 8.280 nan 0.000 0.501 430 I N -0.223 120.320 120.570 -0.045 0.000 2.179 430 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 430 I C 2.495 178.551 176.117 -0.103 0.000 1.088 430 I CA 1.366 62.555 61.300 -0.184 0.000 1.357 430 I CB -0.283 37.510 38.000 -0.344 0.000 1.051 430 I HN 0.212 nan 8.210 nan 0.000 0.409 431 I N 0.521 121.058 120.570 -0.054 0.000 2.226 431 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 431 I C 2.447 178.554 176.117 -0.018 0.000 1.100 431 I CA 1.513 62.786 61.300 -0.044 0.000 1.374 431 I CB -0.396 37.580 38.000 -0.041 0.000 1.057 431 I HN 0.260 nan 8.210 nan 0.000 0.413 432 E N 0.030 120.242 120.200 0.020 0.000 2.110 432 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 432 E C 0.984 177.621 176.600 0.061 0.000 0.988 432 E CA 0.928 57.364 56.400 0.060 0.000 0.804 432 E CB -0.077 29.706 29.700 0.139 0.000 0.745 432 E HN 0.462 nan 8.360 nan 0.000 0.458 436 Q N 0.063 119.884 119.800 0.035 0.000 2.392 436 Q HA 0.302 4.640 4.340 -0.003 0.000 0.203 436 Q C -0.209 175.797 176.000 0.011 0.000 0.917 436 Q CA 0.554 56.372 55.803 0.025 0.000 0.939 436 Q CB 0.357 29.116 28.738 0.036 0.000 1.063 436 Q HN 0.191 nan 8.270 nan 0.000 0.516 437 N N -0.670 118.031 118.700 0.002 0.000 2.610 437 N HA 0.164 4.903 4.740 -0.003 0.000 0.307 437 N C -0.114 175.245 175.510 -0.252 0.000 1.813 437 N CA 0.477 53.507 53.050 -0.033 0.000 0.901 437 N CB 1.763 40.266 38.487 0.026 0.000 1.354 437 N HN 0.277 nan 8.380 nan 0.000 0.491 438 G N 0.184 108.799 108.800 -0.308 0.000 2.184 438 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.206 438 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.206 438 G C -0.471 174.036 174.900 -0.656 0.000 0.995 438 G CA -0.273 44.418 45.100 -0.681 0.000 0.651 438 G HN 0.321 nan 8.290 nan 0.000 0.511 439 Y N -0.016 120.153 120.300 -0.218 0.000 2.602 439 Y HA 0.692 5.240 4.550 -0.003 0.000 0.330 439 Y C 0.713 176.581 175.900 -0.053 0.000 1.114 439 Y CA -1.164 56.871 58.100 -0.107 0.000 1.182 439 Y CB 1.464 39.874 38.460 -0.084 0.000 1.305 439 Y HN -0.005 nan 8.280 nan 0.000 0.502 440 N N 1.746 120.549 118.700 0.171 0.000 2.646 440 N HA 0.250 4.988 4.740 -0.003 0.000 0.303 440 N C -1.207 174.354 175.510 0.085 0.000 1.921 440 N CA 0.027 53.132 53.050 0.091 0.000 0.872 440 N CB 0.607 39.129 38.487 0.058 0.000 1.327 440 N HN 0.515 nan 8.380 nan 0.000 0.492 441 I N 1.586 122.206 120.570 0.082 0.000 2.668 441 I HA -0.087 4.081 4.170 -0.003 0.000 0.285 441 I C 0.822 176.946 176.117 0.013 0.000 1.168 441 I CA 0.653 61.974 61.300 0.036 0.000 1.424 441 I CB 0.455 38.446 38.000 -0.014 0.000 1.377 441 I HN 0.207 nan 8.210 nan 0.000 0.560 442 D N 2.200 122.606 120.400 0.009 0.000 2.539 442 D HA 0.140 4.779 4.640 -0.003 0.000 0.232 442 D C 0.092 176.384 176.300 -0.013 0.000 1.256 442 D CA -0.080 53.916 54.000 -0.006 0.000 0.810 442 D CB 0.554 41.354 40.800 -0.000 0.000 1.090 442 D HN 0.383 nan 8.370 nan 0.000 0.519 447 S N 0.695 116.332 115.700 -0.105 0.000 2.704 447 S HA 1.034 5.502 4.470 -0.003 0.000 0.296 447 S C 0.252 174.777 174.600 -0.125 0.000 1.138 447 S CA 0.153 58.293 58.200 -0.101 0.000 0.875 447 S CB 1.373 64.519 63.200 -0.091 0.000 1.151 447 S HN 2.940 nan 8.310 nan 0.000 0.500 448 G N -0.480 108.247 108.800 -0.121 0.000 2.555 448 G HA2 0.321 4.279 3.960 -0.003 0.000 0.686 448 G HA3 0.321 4.279 3.960 -0.003 0.000 0.686 448 G C 0.568 175.350 174.900 -0.197 0.000 1.275 448 G CA -0.081 44.929 45.100 -0.150 0.000 0.871 448 G HN 1.678 nan 8.290 nan 0.000 0.603 449 G N -0.322 108.351 108.800 -0.213 0.000 2.448 449 G HA2 0.264 4.222 3.960 -0.003 0.000 0.219 449 G HA3 0.264 4.222 3.960 -0.003 0.000 0.219 449 G C 1.923 176.588 174.900 -0.391 0.000 1.127 449 G CA 1.893 46.851 45.100 -0.237 0.000 0.766 449 G HN 1.922 nan 8.290 nan 0.000 0.552 450 G N 0.776 109.213 108.800 -0.604 0.000 2.462 450 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 450 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 450 G C 1.894 176.391 174.900 -0.673 0.000 1.121 450 G CA 1.907 46.349 45.100 -1.097 0.000 0.758 450 G HN 0.591 nan 8.290 nan 0.000 0.559 451 T N -1.799 112.534 114.554 -0.368 0.000 3.113 451 T HA 0.139 4.487 4.350 -0.003 0.000 0.263 451 T C 1.859 176.499 174.700 -0.101 0.000 1.143 451 T CA 0.739 62.751 62.100 -0.146 0.000 1.090 451 T CB 0.024 68.830 68.868 -0.104 0.000 0.922 451 T HN 0.059 nan 8.240 nan 0.000 0.521 452 K N 1.544 121.857 120.400 -0.144 0.000 2.374 452 K HA 0.227 4.545 4.320 -0.003 0.000 0.196 452 K C 0.342 176.906 176.600 -0.059 0.000 1.023 452 K CA -0.072 56.164 56.287 -0.084 0.000 1.103 452 K CB -0.104 32.347 32.500 -0.082 0.000 0.848 452 K HN 0.610 nan 8.250 nan 0.000 0.528 453 N N 1.721 120.371 118.700 -0.082 0.000 2.501 453 N HA 0.109 4.848 4.740 -0.003 0.000 0.245 453 N C -2.106 173.461 175.510 0.095 0.000 0.974 453 N CA -1.796 51.255 53.050 0.002 0.000 0.941 453 N CB 1.487 39.928 38.487 -0.076 0.000 1.122 453 N HN -0.253 nan 8.380 nan 0.000 0.507 454 P HA -0.138 nan 4.420 nan 0.000 0.218 454 P C 1.009 178.370 177.300 0.101 0.000 1.148 454 P CA 1.027 64.179 63.100 0.086 0.000 0.822 454 P CB 0.360 32.105 31.700 0.075 0.000 0.784 455 I N -2.426 118.223 120.570 0.132 0.000 2.333 455 I HA -0.187 3.981 4.170 -0.003 0.000 0.246 455 I C 2.240 178.422 176.117 0.108 0.000 1.106 455 I CA 0.962 62.325 61.300 0.105 0.000 1.411 455 I CB -0.571 37.502 38.000 0.122 0.000 1.082 455 I HN -0.134 nan 8.210 nan 0.000 0.420 456 F N 1.776 121.734 119.950 0.013 0.000 2.063 456 F HA -0.299 4.227 4.527 -0.002 0.000 0.298 456 F C 2.384 178.224 175.800 0.066 0.000 1.109 456 F CA 2.058 60.077 58.000 0.031 0.000 1.212 456 F CB -0.317 38.661 39.000 -0.036 0.000 0.973 456 F HN -0.230 nan 8.300 nan 0.000 0.480 457 V N -0.047 120.010 119.914 0.238 0.000 2.307 457 V HA -0.308 3.810 4.120 -0.003 0.000 0.245 457 V C 2.262 178.364 176.094 0.014 0.000 1.045 457 V CA 2.109 64.474 62.300 0.109 0.000 1.024 457 V CB -0.890 30.991 31.823 0.096 0.000 0.651 457 V HN 0.379 nan 8.190 nan 0.000 0.449 458 Q N 0.143 119.949 119.800 0.009 0.000 2.124 458 Q HA -0.192 4.147 4.340 -0.003 0.000 0.202 458 Q C 2.061 178.006 176.000 -0.093 0.000 0.977 458 Q CA 1.651 57.437 55.803 -0.030 0.000 0.850 458 Q CB -0.217 28.514 28.738 -0.012 0.000 0.901 458 Q HN 0.572 nan 8.270 nan 0.000 0.429 459 E N -1.035 119.094 120.200 -0.118 0.000 2.216 459 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 459 E C 1.762 178.100 176.600 -0.437 0.000 0.988 459 E CA 0.787 57.035 56.400 -0.252 0.000 0.834 459 E CB -0.263 29.336 29.700 -0.168 0.000 0.772 459 E HN 0.566 nan 8.360 nan 0.000 0.479 460 H N 0.771 119.602 119.070 -0.399 0.000 2.357 460 H HA 0.017 4.572 4.556 -0.002 0.000 0.301 460 H C 1.955 177.093 175.328 -0.317 0.000 1.082 460 H CA 1.780 57.588 56.048 -0.399 0.000 1.342 460 H CB -0.035 29.480 29.762 -0.411 0.000 1.389 460 H HN 0.206 nan 8.280 nan 0.000 0.511 461 A N 0.796 123.540 122.820 -0.127 0.000 1.902 461 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 461 A C 2.133 179.598 177.584 -0.198 0.000 1.181 461 A CA 1.854 53.814 52.037 -0.129 0.000 0.623 461 A CB -0.341 18.611 19.000 -0.081 0.000 0.818 461 A HN 0.397 nan 8.150 nan 0.000 0.443 462 N N 0.411 118.948 118.700 -0.272 0.000 2.084 462 N HA -0.084 4.654 4.740 -0.003 0.000 0.190 462 N C 1.870 177.060 175.510 -0.533 0.000 1.030 462 N CA 1.685 54.541 53.050 -0.323 0.000 0.849 462 N CB -0.617 37.696 38.487 -0.290 0.000 1.012 462 N HN 0.460 nan 8.380 nan 0.000 0.423 463 A N 0.215 122.502 122.820 -0.889 0.000 1.930 463 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 463 A C 2.285 179.595 177.584 -0.457 0.000 1.175 463 A CA 2.103 53.629 52.037 -0.851 0.000 0.627 463 A CB -0.855 17.608 19.000 -0.895 0.000 0.815 463 A HN 0.512 nan 8.150 nan 0.000 0.443 464 T N -4.699 109.634 114.554 -0.370 0.000 3.054 464 T HA 0.361 4.709 4.350 -0.003 0.000 0.259 464 T C 1.544 176.132 174.700 -0.186 0.000 1.092 464 T CA 1.187 63.130 62.100 -0.262 0.000 1.121 464 T CB -0.162 68.594 68.868 -0.187 0.000 0.912 464 T HN 1.668 nan 8.240 nan 0.000 0.489 465 G N 0.569 109.270 108.800 -0.165 0.000 2.155 465 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.257 465 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.257 465 G C 0.170 175.023 174.900 -0.078 0.000 0.983 465 G CA 0.034 45.072 45.100 -0.102 0.000 0.676 465 G HN 0.771 nan 8.290 nan 0.000 0.528 466 C N 0.681 119.929 119.300 -0.087 0.000 2.376 466 C HA 0.882 5.340 4.460 -0.003 0.000 0.335 466 C C 1.337 176.295 174.990 -0.054 0.000 1.229 466 C CA -0.170 58.812 59.018 -0.060 0.000 1.867 466 C CB 0.982 28.688 27.740 -0.057 0.000 2.319 466 C HN 1.020 nan 8.230 nan 0.000 0.515 470 L N 4.926 126.133 121.223 -0.026 0.000 2.317 470 L HA 0.703 5.042 4.340 -0.003 0.000 0.281 470 L C -2.118 174.735 176.870 -0.028 0.000 1.024 470 L CA -1.641 53.181 54.840 -0.030 0.000 0.810 470 L CB 1.962 44.006 42.059 -0.024 0.000 1.240 470 L HN 0.350 nan 8.230 nan 0.000 0.427 471 P HA 0.062 nan 4.420 nan 0.000 0.276 471 P C 0.103 177.393 177.300 -0.017 0.000 1.244 471 P CA -0.375 62.708 63.100 -0.029 0.000 0.801 471 P CB 1.387 33.065 31.700 -0.037 0.000 1.006 472 E N 0.557 120.750 120.200 -0.011 0.000 2.077 472 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 472 E C 0.177 176.784 176.600 0.013 0.000 0.989 472 E CA 1.117 57.518 56.400 0.001 0.000 0.800 472 E CB 0.128 29.831 29.700 0.005 0.000 0.746 472 E HN 0.378 nan 8.360 nan 0.000 0.452 473 E N -0.151 120.060 120.200 0.017 0.000 2.092 473 E HA 0.083 4.432 4.350 -0.003 0.000 0.271 473 E C 0.151 176.763 176.600 0.019 0.000 0.919 473 E CA -0.088 56.338 56.400 0.043 0.000 0.760 473 E CB 1.397 31.154 29.700 0.096 0.000 1.106 473 E HN 0.123 nan 8.360 nan 0.000 0.408 474 S N 3.342 119.050 115.700 0.012 0.000 2.489 474 S HA -0.018 4.450 4.470 -0.003 0.000 0.228 474 S C 0.418 175.013 174.600 -0.009 0.000 0.995 474 S CA 0.098 58.289 58.200 -0.015 0.000 0.934 474 S CB -0.065 63.116 63.200 -0.031 0.000 0.771 474 S HN 0.477 nan 8.310 nan 0.000 0.522 475 E N 2.889 123.109 120.200 0.033 0.000 2.323 475 E HA 0.416 4.765 4.350 -0.003 0.000 0.313 475 E C 0.631 177.254 176.600 0.039 0.000 1.236 475 E CA 0.066 56.500 56.400 0.056 0.000 1.333 475 E CB -0.435 29.343 29.700 0.130 0.000 1.138 475 E HN 0.616 nan 8.360 nan 0.000 0.492 479 L N 1.442 122.487 121.223 -0.297 0.000 2.046 479 L HA 0.082 4.420 4.340 -0.003 0.000 0.208 479 L C 2.136 178.732 176.870 -0.456 0.000 1.077 479 L CA 2.747 57.108 54.840 -0.797 0.000 0.747 479 L CB -0.933 40.799 42.059 -0.545 0.000 0.896 479 L HN 0.244 nan 8.230 nan 0.000 0.432 480 G N -1.566 107.085 108.800 -0.249 0.000 2.440 480 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.218 480 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.218 480 G C 1.592 176.404 174.900 -0.145 0.000 1.154 480 G CA 0.958 45.953 45.100 -0.175 0.000 0.767 480 G HN 0.483 nan 8.290 nan 0.000 0.552 481 S N 0.714 116.346 115.700 -0.113 0.000 2.383 481 S HA 0.290 4.758 4.470 -0.003 0.000 0.227 481 S C 1.785 176.337 174.600 -0.080 0.000 1.026 481 S CA 0.482 58.639 58.200 -0.072 0.000 0.981 481 S CB -0.214 62.958 63.200 -0.046 0.000 0.818 481 S HN 0.710 nan 8.310 nan 0.000 0.472 486 T N 0.331 114.754 114.554 -0.218 0.000 2.881 486 T HA -0.022 4.326 4.350 -0.003 0.000 0.270 486 T C 2.203 176.856 174.700 -0.079 0.000 1.068 486 T CA 2.062 63.905 62.100 -0.428 0.000 1.131 486 T CB -0.218 68.337 68.868 -0.523 0.000 0.871 486 T HN 0.175 nan 8.240 nan 0.000 0.479 487 V N 1.571 121.474 119.914 -0.019 0.000 2.535 487 V HA 0.173 4.291 4.120 -0.003 0.000 0.246 487 V C 3.205 179.316 176.094 0.029 0.000 1.045 487 V CA 1.162 63.476 62.300 0.023 0.000 1.058 487 V CB -1.152 30.676 31.823 0.009 0.000 0.689 487 V HN 0.663 nan 8.190 nan 0.000 0.461 488 A N 0.128 122.971 122.820 0.037 0.000 1.968 488 A HA 0.064 4.382 4.320 -0.003 0.000 0.217 488 A C 2.233 179.858 177.584 0.069 0.000 1.169 488 A CA 1.562 53.629 52.037 0.049 0.000 0.638 488 A CB -0.462 18.573 19.000 0.058 0.000 0.812 488 A HN 0.539 nan 8.150 nan 0.000 0.446 489 A N -1.575 121.307 122.820 0.102 0.000 2.208 489 A HA 0.400 4.719 4.320 -0.003 0.000 0.209 489 A C 1.772 179.403 177.584 0.079 0.000 1.161 489 A CA 1.163 53.277 52.037 0.128 0.000 0.782 489 A CB -0.951 18.210 19.000 0.269 0.000 0.816 489 A HN 1.833 nan 8.150 nan 0.000 0.477 490 G N -1.553 107.274 108.800 0.045 0.000 2.160 490 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.251 490 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.251 490 G C 0.779 175.663 174.900 -0.027 0.000 1.008 490 G CA 0.481 45.591 45.100 0.016 0.000 0.724 490 G HN 0.643 nan 8.290 nan 0.000 0.514 491 V N -1.361 118.514 119.914 -0.065 0.000 2.649 491 V HA 0.320 4.439 4.120 -0.003 0.000 0.248 491 V C 1.138 176.955 176.094 -0.462 0.000 1.054 491 V CA 1.464 63.622 62.300 -0.236 0.000 1.073 491 V CB -0.260 31.412 31.823 -0.252 0.000 0.699 491 V HN 0.347 nan 8.190 nan 0.000 0.463 492 F N -0.596 119.301 119.950 -0.089 0.000 2.561 492 F HA 0.398 4.923 4.527 -0.002 0.000 0.321 492 F C 1.188 176.955 175.800 -0.055 0.000 1.065 492 F CA -0.723 57.230 58.000 -0.078 0.000 0.934 492 F CB 1.803 40.737 39.000 -0.110 0.000 1.215 492 F HN -0.149 nan 8.300 nan 0.000 0.471 493 E N 0.237 120.536 120.200 0.164 0.000 2.299 493 E HA 0.046 4.394 4.350 -0.003 0.000 0.193 493 E C 0.011 176.645 176.600 0.058 0.000 0.998 493 E CA 0.453 56.900 56.400 0.079 0.000 0.851 493 E CB 0.317 30.052 29.700 0.058 0.000 0.795 493 E HN 0.476 nan 8.360 nan 0.000 0.492 494 S N -1.275 114.461 115.700 0.059 0.000 2.596 494 S HA 0.282 4.751 4.470 -0.003 0.000 0.270 494 S C 0.472 175.058 174.600 -0.023 0.000 1.155 494 S CA -0.845 57.365 58.200 0.016 0.000 0.827 494 S CB 0.913 64.122 63.200 0.014 0.000 1.130 494 S HN 0.022 nan 8.310 nan 0.000 0.467 495 L N 0.718 121.916 121.223 -0.042 0.000 2.012 495 L HA 0.008 4.346 4.340 -0.003 0.000 0.210 495 L C -0.755 176.046 176.870 -0.115 0.000 1.073 495 L CA 1.546 56.335 54.840 -0.085 0.000 0.748 495 L CB -1.715 40.303 42.059 -0.070 0.000 0.891 495 L HN 0.536 nan 8.230 nan 0.000 0.431 496 P HA -0.241 nan 4.420 nan 0.000 0.216 496 P C 1.269 178.490 177.300 -0.132 0.000 1.157 496 P CA 1.746 64.807 63.100 -0.064 0.000 0.880 496 P CB -0.099 31.597 31.700 -0.007 0.000 0.791 497 E N -0.547 119.563 120.200 -0.149 0.000 2.158 497 E HA 0.061 4.409 4.350 -0.003 0.000 0.191 497 E C 1.115 177.352 176.600 -0.606 0.000 0.982 497 E CA 0.254 56.516 56.400 -0.230 0.000 0.823 497 E CB -0.634 29.025 29.700 -0.069 0.000 0.766 497 E HN 0.076 nan 8.360 nan 0.000 0.468 504 R N 1.093 121.568 120.500 -0.042 0.000 2.781 504 R HA 0.704 5.042 4.340 -0.003 0.000 0.269 504 R C -1.439 174.846 176.300 -0.025 0.000 1.025 504 R CA -1.196 54.885 56.100 -0.032 0.000 0.914 504 R CB 0.822 31.109 30.300 -0.022 0.000 1.236 504 R HN 0.584 nan 8.270 nan 0.000 0.465 505 I N 1.010 121.567 120.570 -0.022 0.000 2.474 505 I HA 0.225 4.394 4.170 -0.003 0.000 0.287 505 I C 1.084 177.193 176.117 -0.013 0.000 1.048 505 I CA 0.150 61.439 61.300 -0.019 0.000 1.383 505 I CB 1.692 39.681 38.000 -0.018 0.000 1.412 505 I HN 1.011 nan 8.210 nan 0.000 0.531 506 G N 5.076 113.869 108.800 -0.012 0.000 2.784 506 G HA2 0.139 4.097 3.960 -0.003 0.000 0.208 506 G HA3 0.139 4.097 3.960 -0.003 0.000 0.208 506 G C 0.256 175.151 174.900 -0.007 0.000 1.120 506 G CA 0.099 45.194 45.100 -0.007 0.000 0.774 506 G HN 0.529 nan 8.290 nan 0.000 0.528 507 K N -0.098 120.296 120.400 -0.010 0.000 2.572 507 K HA 0.468 4.787 4.320 -0.003 0.000 0.263 507 K C -1.870 174.724 176.600 -0.010 0.000 0.932 507 K CA -0.479 55.804 56.287 -0.008 0.000 0.838 507 K CB 1.732 34.228 32.500 -0.006 0.000 1.366 507 K HN -0.036 nan 8.250 nan 0.000 0.425 508 T N 2.402 116.951 114.554 -0.008 0.000 2.809 508 T HA 0.415 4.763 4.350 -0.003 0.000 0.284 508 T C -1.280 173.415 174.700 -0.009 0.000 0.992 508 T CA -0.589 61.505 62.100 -0.010 0.000 0.957 508 T CB 1.290 70.152 68.868 -0.010 0.000 0.942 508 T HN 0.228 nan 8.240 nan 0.000 0.439 509 V N 4.451 124.358 119.914 -0.011 0.000 2.407 509 V HA 0.543 4.662 4.120 -0.003 0.000 0.291 509 V C 0.551 176.634 176.094 -0.018 0.000 1.018 509 V CA -0.857 61.437 62.300 -0.011 0.000 0.842 509 V CB 1.643 33.462 31.823 -0.007 0.000 0.996 509 V HN 1.075 nan 8.190 nan 0.000 0.426 510 T N 3.885 118.429 114.554 -0.017 0.000 2.943 510 T HA 0.656 5.004 4.350 -0.003 0.000 0.284 510 T C -2.736 171.948 174.700 -0.027 0.000 1.015 510 T CA -2.340 59.747 62.100 -0.021 0.000 1.042 510 T CB 1.715 70.575 68.868 -0.014 0.000 1.055 510 T HN 0.368 nan 8.240 nan 0.000 0.500 511 P HA 0.189 nan 4.420 nan 0.000 0.268 511 P C 0.141 177.431 177.300 -0.016 0.000 1.208 511 P CA -0.269 62.808 63.100 -0.038 0.000 0.777 511 P CB 0.528 32.203 31.700 -0.042 0.000 0.875 512 Q N -0.029 119.767 119.800 -0.007 0.000 3.052 512 Q HA 0.224 4.562 4.340 -0.003 0.000 0.218 512 Q C 0.535 176.552 176.000 0.028 0.000 1.162 512 Q CA -0.184 55.625 55.803 0.010 0.000 0.379 512 Q CB -0.554 28.189 28.738 0.008 0.000 5.651 512 Q HN 0.534 nan 8.270 nan 0.000 0.323 513 T N -2.167 112.414 114.554 0.046 0.000 2.849 513 T HA 0.156 4.505 4.350 -0.003 0.000 0.284 513 T C 0.532 175.279 174.700 0.080 0.000 1.004 513 T CA -0.255 61.881 62.100 0.060 0.000 1.021 513 T CB 0.504 69.416 68.868 0.073 0.000 1.013 513 T HN 0.398 nan 8.240 nan 0.000 0.527 514 N N -0.023 118.720 118.700 0.072 0.000 2.166 514 N HA -0.111 4.627 4.740 -0.003 0.000 0.186 514 N C 1.984 177.562 175.510 0.114 0.000 1.019 514 N CA 0.785 53.882 53.050 0.078 0.000 0.856 514 N CB -0.126 38.395 38.487 0.057 0.000 0.993 514 N HN 0.679 nan 8.380 nan 0.000 0.426 515 K N 1.404 121.880 120.400 0.126 0.000 2.032 515 K HA -0.131 4.187 4.320 -0.003 0.000 0.209 515 K C 1.862 178.637 176.600 0.292 0.000 1.048 515 K CA 1.139 57.530 56.287 0.175 0.000 0.927 515 K CB -0.059 32.536 32.500 0.159 0.000 0.712 515 K HN 0.140 nan 8.250 nan 0.000 0.441 516 I N 1.297 122.027 120.570 0.268 0.000 2.252 516 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 516 I C 2.675 178.988 176.117 0.326 0.000 1.102 516 I CA 0.973 62.420 61.300 0.244 0.000 1.385 516 I CB -0.296 37.766 38.000 0.103 0.000 1.064 516 I HN 0.210 nan 8.210 nan 0.000 0.414 517 K N 1.779 122.322 120.400 0.238 0.000 2.063 517 K HA -0.210 4.109 4.320 -0.003 0.000 0.208 517 K C 2.085 178.812 176.600 0.212 0.000 1.048 517 K CA 1.990 58.403 56.287 0.209 0.000 0.928 517 K CB -0.235 32.329 32.500 0.107 0.000 0.713 517 K HN 0.309 nan 8.250 nan 0.000 0.442 518 A N 0.274 123.207 122.820 0.189 0.000 1.933 518 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 518 A C 2.156 179.850 177.584 0.184 0.000 1.175 518 A CA 1.435 53.566 52.037 0.157 0.000 0.628 518 A CB -0.861 18.216 19.000 0.129 0.000 0.814 518 A HN 0.542 nan 8.150 nan 0.000 0.444 519 Y N -0.779 119.593 120.300 0.121 0.000 2.128 519 Y HA -0.302 4.246 4.550 -0.003 0.000 0.284 519 Y C 2.113 177.994 175.900 -0.032 0.000 1.154 519 Y CA 2.156 60.295 58.100 0.066 0.000 1.149 519 Y CB -0.547 37.994 38.460 0.135 0.000 0.976 519 Y HN 0.370 nan 8.280 nan 0.000 0.505 520 Y N 0.624 120.967 120.300 0.072 0.000 2.293 520 Y HA -0.199 4.349 4.550 -0.002 0.000 0.291 520 Y C 2.255 178.125 175.900 -0.050 0.000 1.137 520 Y CA 1.549 59.611 58.100 -0.063 0.000 1.202 520 Y CB -0.550 37.891 38.460 -0.032 0.000 0.990 520 Y HN 0.207 nan 8.280 nan 0.000 0.537 521 D N -0.353 120.123 120.400 0.127 0.000 2.117 521 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 521 D C 2.172 178.532 176.300 0.100 0.000 0.987 521 D CA 1.232 55.303 54.000 0.120 0.000 0.829 521 D CB -0.200 40.656 40.800 0.093 0.000 0.961 521 D HN 0.319 nan 8.370 nan 0.000 0.460 522 R N 0.508 121.012 120.500 0.007 0.000 2.075 522 R HA -0.016 4.322 4.340 -0.003 0.000 0.232 522 R C 2.149 178.401 176.300 -0.080 0.000 1.126 522 R CA 0.674 56.750 56.100 -0.041 0.000 0.963 522 R CB -0.016 30.245 30.300 -0.065 0.000 0.858 522 R HN 0.077 nan 8.270 nan 0.000 0.435 523 K N 0.257 120.545 120.400 -0.187 0.000 2.103 523 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 523 K C 1.952 178.607 176.600 0.091 0.000 1.048 523 K CA 1.294 57.512 56.287 -0.115 0.000 0.930 523 K CB -0.444 31.926 32.500 -0.217 0.000 0.716 523 K HN 0.231 nan 8.250 nan 0.000 0.444 524 Y N 2.050 122.345 120.300 -0.009 0.000 2.242 524 Y HA -0.136 4.412 4.550 -0.003 0.000 0.291 524 Y C 2.239 178.241 175.900 0.170 0.000 1.137 524 Y CA 1.257 59.395 58.100 0.064 0.000 1.181 524 Y CB -0.068 38.406 38.460 0.023 0.000 0.989 524 Y HN -0.014 nan 8.280 nan 0.000 0.527 525 R N -1.026 119.516 120.500 0.070 0.000 2.081 525 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 525 R C 2.194 178.486 176.300 -0.014 0.000 1.131 525 R CA 1.735 57.828 56.100 -0.013 0.000 0.960 525 R CB -0.742 29.550 30.300 -0.014 0.000 0.856 525 R HN 0.220 nan 8.270 nan 0.000 0.436 526 V N 0.756 120.637 119.914 -0.054 0.000 2.343 526 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 526 V C 1.920 177.974 176.094 -0.067 0.000 1.051 526 V CA 1.681 63.895 62.300 -0.144 0.000 1.036 526 V CB -0.561 31.006 31.823 -0.426 0.000 0.654 526 V HN 0.223 nan 8.190 nan 0.000 0.451 527 F N 0.909 120.769 119.950 -0.149 0.000 2.065 527 F HA -0.279 4.247 4.527 -0.003 0.000 0.298 527 F C 2.368 178.030 175.800 -0.230 0.000 1.112 527 F CA 2.461 60.362 58.000 -0.165 0.000 1.212 527 F CB -0.390 38.540 39.000 -0.117 0.000 0.975 527 F HN 0.246 nan 8.300 nan 0.000 0.476 528 H N -0.891 118.110 119.070 -0.116 0.000 2.389 528 H HA -0.072 4.483 4.556 -0.003 0.000 0.299 528 H C 1.244 176.544 175.328 -0.046 0.000 1.081 528 H CA 1.176 57.119 56.048 -0.174 0.000 1.345 528 H CB -0.370 29.268 29.762 -0.208 0.000 1.393 528 H HN 0.245 nan 8.280 nan 0.000 0.520 532 H N 1.153 120.094 119.070 -0.215 0.000 2.387 532 H HA -0.068 4.486 4.556 -0.002 0.000 0.299 532 H C 0.861 175.975 175.328 -0.356 0.000 1.090 532 H CA 1.839 57.714 56.048 -0.288 0.000 1.332 532 H CB -0.036 29.675 29.762 -0.086 0.000 1.386 532 H HN 0.485 nan 8.280 nan 0.000 0.516 533 D N 0.079 120.331 120.400 -0.246 0.000 2.117 533 D HA -0.100 4.538 4.640 -0.003 0.000 0.197 533 D C 1.315 177.053 176.300 -0.937 0.000 0.987 533 D CA 0.774 54.459 54.000 -0.526 0.000 0.829 533 D CB -0.554 40.025 40.800 -0.370 0.000 0.961 533 D HN 0.470 nan 8.370 nan 0.000 0.460 537 Y N 2.184 122.394 120.300 -0.149 0.000 2.128 537 Y HA -0.188 4.361 4.550 -0.003 0.000 0.284 537 Y C 2.440 178.243 175.900 -0.163 0.000 1.154 537 Y CA 1.985 59.995 58.100 -0.151 0.000 1.149 537 Y CB -1.034 37.318 38.460 -0.181 0.000 0.976 537 Y HN 0.339 nan 8.280 nan 0.000 0.505 538 Q N 0.161 119.907 119.800 -0.090 0.000 2.077 538 Q HA -0.239 4.099 4.340 -0.003 0.000 0.206 538 Q C 2.378 178.345 176.000 -0.054 0.000 0.989 538 Q CA 2.102 57.842 55.803 -0.106 0.000 0.853 538 Q CB -0.335 28.302 28.738 -0.169 0.000 0.907 538 Q HN 0.450 nan 8.270 nan 0.000 0.418 539 A N 0.585 123.370 122.820 -0.058 0.000 1.902 539 A HA -0.036 4.283 4.320 -0.003 0.000 0.217 539 A C 1.250 178.825 177.584 -0.016 0.000 1.181 539 A CA 0.731 52.747 52.037 -0.035 0.000 0.623 539 A CB -0.608 18.367 19.000 -0.041 0.000 0.818 539 A HN 0.399 nan 8.150 nan 0.000 0.443 542 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 542 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 542 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 542 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481