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 1pg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT KYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 H N 0.825 119.900 119.070 0.008 0.000 2.063 2 H HA 0.425 4.985 4.556 0.005 0.000 0.368 2 H C 0.991 176.324 175.328 0.008 0.000 2.231 2 H CA 1.573 57.625 56.048 0.008 0.000 1.346 2 H CB 0.237 30.003 29.762 0.006 0.000 1.557 2 H HN 0.761 nan 8.280 nan 0.000 0.471 3 G N -1.246 107.644 108.800 0.149 0.000 2.770 3 G HA2 -0.162 3.802 3.960 0.005 0.000 0.686 3 G HA3 -0.162 3.802 3.960 0.005 0.000 0.686 3 G C 0.583 175.515 174.900 0.053 0.000 1.180 3 G CA 0.173 45.320 45.100 0.078 0.000 0.767 3 G HN 0.743 nan 8.290 nan 0.000 0.646 4 S N 0.026 115.748 115.700 0.037 0.000 2.561 4 S HA 0.001 4.475 4.470 0.005 0.000 0.225 4 S C 1.480 176.095 174.600 0.025 0.000 0.977 4 S CA 1.126 59.343 58.200 0.027 0.000 0.926 4 S CB 0.040 63.251 63.200 0.018 0.000 0.769 4 S HN 0.567 nan 8.310 nan 0.000 0.533 5 N N 1.553 120.268 118.700 0.025 0.000 2.467 5 N HA 0.119 4.863 4.740 0.005 0.000 0.184 5 N C 0.161 175.685 175.510 0.023 0.000 1.106 5 N CA 0.256 53.319 53.050 0.022 0.000 0.892 5 N CB -0.087 38.412 38.487 0.019 0.000 0.969 5 N HN 0.527 nan 8.380 nan 0.000 0.454 6 K N 1.584 121.999 120.400 0.025 0.000 2.451 6 K HA 0.004 4.327 4.320 0.005 0.000 0.280 6 K C -0.008 176.610 176.600 0.029 0.000 1.020 6 K CA -0.122 56.180 56.287 0.025 0.000 1.008 6 K CB 0.611 33.127 32.500 0.026 0.000 0.917 6 K HN 0.076 nan 8.250 nan 0.000 0.478 7 L N 6.976 128.217 121.223 0.029 0.000 2.462 7 L HA 0.126 4.470 4.340 0.005 0.000 0.272 7 L C -1.873 175.022 176.870 0.042 0.000 1.166 7 L CA -1.354 53.506 54.840 0.034 0.000 0.880 7 L CB 0.569 42.645 42.059 0.029 0.000 1.142 7 L HN 0.559 nan 8.230 nan 0.000 0.473 8 P HA 0.070 nan 4.420 nan 0.000 0.268 8 P C -0.041 177.300 177.300 0.068 0.000 1.208 8 P CA -0.255 62.879 63.100 0.057 0.000 0.777 8 P CB 0.431 32.169 31.700 0.063 0.000 0.875 9 G N 0.703 109.556 108.800 0.088 0.000 2.594 9 G HA2 -0.006 3.957 3.960 0.005 0.000 0.243 9 G HA3 -0.006 3.957 3.960 0.005 0.000 0.243 9 G C 0.490 175.484 174.900 0.156 0.000 1.229 9 G CA -0.504 44.674 45.100 0.129 0.000 0.843 9 G HN 0.512 nan 8.290 nan 0.000 0.578 10 F N 1.846 121.836 119.950 0.067 0.000 2.091 10 F HA -0.157 4.374 4.527 0.006 0.000 0.299 10 F C 2.645 178.478 175.800 0.055 0.000 1.103 10 F CA 2.347 60.391 58.000 0.072 0.000 1.228 10 F CB 0.096 39.174 39.000 0.131 0.000 0.984 10 F HN 0.414 nan 8.300 nan 0.000 0.477 11 A N -0.636 122.386 122.820 0.336 0.000 1.930 11 A HA -0.140 4.183 4.320 0.005 0.000 0.217 11 A C 2.114 179.753 177.584 0.091 0.000 1.175 11 A CA 2.033 54.186 52.037 0.193 0.000 0.627 11 A CB -1.355 17.738 19.000 0.154 0.000 0.815 11 A HN 0.440 nan 8.150 nan 0.000 0.443 12 T N -0.002 114.620 114.554 0.114 0.000 2.720 12 T HA -0.163 4.191 4.350 0.005 0.000 0.268 12 T C 2.007 176.785 174.700 0.130 0.000 1.037 12 T CA 1.702 63.895 62.100 0.155 0.000 1.144 12 T CB -0.237 68.721 68.868 0.149 0.000 0.864 12 T HN 0.551 nan 8.240 nan 0.000 0.444 13 R N 0.870 121.385 120.500 0.025 0.000 2.119 13 R HA 0.233 4.576 4.340 0.005 0.000 0.222 13 R C 2.815 179.074 176.300 -0.068 0.000 1.088 13 R CA 0.880 56.979 56.100 -0.002 0.000 0.984 13 R CB -0.344 29.880 30.300 -0.128 0.000 0.884 13 R HN 0.336 nan 8.270 nan 0.000 0.447 14 A N 1.241 123.956 122.820 -0.175 0.000 1.972 14 A HA -0.100 4.223 4.320 0.005 0.000 0.219 14 A C 2.022 179.552 177.584 -0.091 0.000 1.169 14 A CA 1.160 53.099 52.037 -0.163 0.000 0.635 14 A CB -0.304 18.618 19.000 -0.129 0.000 0.810 14 A HN 0.179 nan 8.150 nan 0.000 0.446 15 I N -2.725 117.790 120.570 -0.092 0.000 2.867 15 I HA -0.030 4.143 4.170 0.005 0.000 0.265 15 I C 1.942 177.916 176.117 -0.239 0.000 1.162 15 I CA 1.030 62.207 61.300 -0.204 0.000 1.471 15 I CB -0.089 37.726 38.000 -0.309 0.000 1.123 15 I HN 0.398 nan 8.210 nan 0.000 0.440 16 H N -2.612 116.487 119.070 0.048 0.000 3.205 16 H HA 0.129 4.688 4.556 0.005 0.000 0.252 16 H C 0.358 175.746 175.328 0.100 0.000 1.015 16 H CA -0.337 55.761 56.048 0.083 0.000 1.192 16 H CB 0.476 30.280 29.762 0.071 0.000 1.474 16 H HN 0.126 nan 8.280 nan 0.000 0.484 17 H N 0.398 119.541 119.070 0.122 0.000 3.070 17 H HA 0.192 4.751 4.556 0.006 0.000 0.313 17 H C 1.304 176.683 175.328 0.085 0.000 0.997 17 H CA 1.481 57.572 56.048 0.072 0.000 1.438 17 H CB 0.059 29.823 29.762 0.003 0.000 1.455 17 H HN 0.614 nan 8.280 nan 0.000 0.575 18 G N 3.350 111.841 108.800 -0.514 0.000 2.157 18 G HA2 -0.284 3.679 3.960 0.005 0.000 0.248 18 G HA3 -0.284 3.679 3.960 0.005 0.000 0.248 18 G C -0.501 174.410 174.900 0.018 0.000 0.979 18 G CA 0.318 45.230 45.100 -0.315 0.000 0.650 18 G HN 0.779 nan 8.290 nan 0.000 0.529 19 Y N 0.781 121.041 120.300 -0.066 0.000 2.386 19 Y HA 0.600 5.153 4.550 0.005 0.000 0.334 19 Y C -1.612 174.316 175.900 0.045 0.000 1.002 19 Y CA -1.465 56.640 58.100 0.009 0.000 1.068 19 Y CB 2.139 40.602 38.460 0.004 0.000 1.203 19 Y HN 0.053 nan 8.280 nan 0.000 0.443 20 D N 8.252 128.300 120.400 -0.588 0.000 2.505 20 D HA 0.337 4.980 4.640 0.005 0.000 0.250 20 D C -2.215 173.702 176.300 -0.639 0.000 1.164 20 D CA -2.287 51.463 54.000 -0.416 0.000 0.870 20 D CB 2.622 43.294 40.800 -0.214 0.000 1.160 20 D HN 0.292 nan 8.370 nan 0.000 0.549 21 P HA -0.193 nan 4.420 nan 0.000 0.217 21 P C 1.221 178.461 177.300 -0.100 0.000 1.148 21 P CA 1.074 64.047 63.100 -0.211 0.000 0.834 21 P CB 0.501 32.219 31.700 0.029 0.000 0.783 22 Q N -0.335 119.402 119.800 -0.105 0.000 2.152 22 Q HA -0.166 4.177 4.340 0.005 0.000 0.206 22 Q C 1.537 177.488 176.000 -0.082 0.000 0.985 22 Q CA 1.487 57.249 55.803 -0.068 0.000 0.863 22 Q CB -1.172 27.526 28.738 -0.067 0.000 0.904 22 Q HN 0.328 nan 8.270 nan 0.000 0.422 23 D N -1.046 119.274 120.400 -0.133 0.000 2.371 23 D HA -0.082 4.561 4.640 0.005 0.000 0.221 23 D C -0.002 176.088 176.300 -0.351 0.000 0.986 23 D CA 0.712 54.585 54.000 -0.212 0.000 0.899 23 D CB 0.114 40.774 40.800 -0.233 0.000 0.902 23 D HN 0.435 nan 8.370 nan 0.000 0.530 24 H N -0.855 118.200 119.070 -0.024 0.000 2.624 24 H HA 0.304 4.863 4.556 0.006 0.000 0.233 24 H C 0.989 176.357 175.328 0.067 0.000 1.376 24 H CA -0.055 56.039 56.048 0.076 0.000 1.137 24 H CB 0.724 30.608 29.762 0.203 0.000 1.867 24 H HN 0.039 nan 8.280 nan 0.000 0.547 25 G N 0.708 109.563 108.800 0.091 0.000 2.168 25 G HA2 -0.334 3.629 3.960 0.005 0.000 0.257 25 G HA3 -0.334 3.629 3.960 0.005 0.000 0.257 25 G C 1.292 176.231 174.900 0.066 0.000 0.997 25 G CA 0.651 45.791 45.100 0.067 0.000 0.708 25 G HN 1.010 nan 8.290 nan 0.000 0.520 26 G N -1.451 107.390 108.800 0.068 0.000 2.179 26 G HA2 0.144 4.107 3.960 0.005 0.000 0.260 26 G HA3 0.144 4.107 3.960 0.005 0.000 0.260 26 G C 0.936 175.899 174.900 0.105 0.000 0.977 26 G CA 1.183 46.322 45.100 0.065 0.000 0.641 26 G HN 2.348 nan 8.290 nan 0.000 0.533 27 A N 0.669 123.580 122.820 0.151 0.000 2.545 27 A HA 0.533 4.856 4.320 0.005 0.000 0.253 27 A C 1.521 179.240 177.584 0.226 0.000 1.074 27 A CA 0.706 52.840 52.037 0.162 0.000 0.760 27 A CB 0.210 19.311 19.000 0.170 0.000 1.005 27 A HN 0.974 nan 8.150 nan 0.000 0.506 28 L N 3.304 124.617 121.223 0.150 0.000 2.093 28 L HA -0.020 4.323 4.340 0.005 0.000 0.208 28 L C 0.364 177.321 176.870 0.145 0.000 1.085 28 L CA 1.498 56.437 54.840 0.166 0.000 0.755 28 L CB -0.022 42.091 42.059 0.090 0.000 0.904 28 L HN 0.497 nan 8.230 nan 0.000 0.435 29 V N 0.936 120.865 119.914 0.025 0.000 2.483 29 V HA 0.313 4.436 4.120 0.005 0.000 0.295 29 V C -2.183 173.789 176.094 -0.203 0.000 1.035 29 V CA -1.546 60.677 62.300 -0.128 0.000 0.896 29 V CB 1.172 32.932 31.823 -0.105 0.000 0.986 29 V HN 0.140 nan 8.190 nan 0.000 0.447 30 P HA 0.246 nan 4.420 nan 0.000 0.271 30 P C -2.511 174.669 177.300 -0.199 0.000 1.216 30 P CA -1.070 61.734 63.100 -0.493 0.000 0.776 30 P CB -0.183 31.028 31.700 -0.816 0.000 0.881 31 P HA 0.030 nan 4.420 nan 0.000 0.272 31 P C -0.719 176.553 177.300 -0.048 0.000 1.223 31 P CA 0.090 63.147 63.100 -0.071 0.000 0.784 31 P CB 0.407 32.064 31.700 -0.072 0.000 0.923 32 V N 3.413 123.274 119.914 -0.088 0.000 2.406 32 V HA 0.061 4.184 4.120 0.005 0.000 0.272 32 V C 0.030 176.072 176.094 -0.085 0.000 1.043 32 V CA -0.257 62.026 62.300 -0.028 0.000 0.915 32 V CB -0.373 31.431 31.823 -0.031 0.000 0.988 32 V HN 0.377 nan 8.190 nan 0.000 0.466 33 Y N 3.241 123.520 120.300 -0.035 0.000 2.667 33 Y HA 0.254 4.807 4.550 0.004 0.000 0.340 33 Y C 1.085 176.954 175.900 -0.053 0.000 1.303 33 Y CA -0.216 57.867 58.100 -0.028 0.000 1.769 33 Y CB 0.050 38.531 38.460 0.035 0.000 1.804 33 Y HN 0.633 nan 8.280 nan 0.000 0.451 34 Q N 1.904 121.691 119.800 -0.022 0.000 3.184 34 Q HA 0.136 4.479 4.340 0.005 0.000 0.288 34 Q C -0.347 175.601 176.000 -0.087 0.000 1.412 34 Q CA 0.044 55.826 55.803 -0.035 0.000 0.991 34 Q CB 0.010 28.725 28.738 -0.039 0.000 1.688 34 Q HN 0.422 nan 8.270 nan 0.000 0.554 35 T N -0.538 113.953 114.554 -0.105 0.000 2.912 35 T HA 0.666 5.019 4.350 0.005 0.000 0.299 35 T C 0.399 174.967 174.700 -0.219 0.000 1.052 35 T CA 0.032 62.006 62.100 -0.211 0.000 0.996 35 T CB 1.312 69.961 68.868 -0.365 0.000 1.070 35 T HN 0.349 nan 8.240 nan 0.000 0.465 36 A N 3.147 125.839 122.820 -0.213 0.000 1.930 36 A HA 0.339 4.663 4.320 0.005 0.000 0.215 36 A C 1.296 178.722 177.584 -0.264 0.000 1.176 36 A CA 1.177 53.066 52.037 -0.247 0.000 0.632 36 A CB -0.350 18.550 19.000 -0.167 0.000 0.819 36 A HN 0.750 nan 8.150 nan 0.000 0.445 37 T N -1.976 112.457 114.554 -0.201 0.000 2.896 37 T HA 0.619 4.973 4.350 0.005 0.000 0.297 37 T C -1.613 172.921 174.700 -0.276 0.000 1.108 37 T CA -0.605 61.498 62.100 0.006 0.000 1.004 37 T CB 0.715 69.682 68.868 0.165 0.000 1.159 37 T HN 0.073 nan 8.240 nan 0.000 0.499 38 F N 0.628 120.589 119.950 0.019 0.000 2.598 38 F HA 0.688 5.217 4.527 0.004 0.000 0.327 38 F C 0.816 176.441 175.800 -0.292 0.000 1.057 38 F CA -0.672 57.291 58.000 -0.062 0.000 0.957 38 F CB 2.364 41.370 39.000 0.010 0.000 1.278 38 F HN 0.400 nan 8.300 nan 0.000 0.484 39 T N 1.127 115.595 114.554 -0.142 0.000 2.942 39 T HA 0.706 5.059 4.350 0.005 0.000 0.289 39 T C -1.344 173.119 174.700 -0.395 0.000 1.044 39 T CA -0.443 61.474 62.100 -0.305 0.000 1.023 39 T CB 0.762 69.585 68.868 -0.075 0.000 1.123 39 T HN 0.287 nan 8.240 nan 0.000 0.512 40 F N 1.639 121.703 119.950 0.190 0.000 2.563 40 F HA 0.407 4.935 4.527 0.003 0.000 0.316 40 F C -1.179 174.668 175.800 0.079 0.000 1.076 40 F CA -1.935 56.178 58.000 0.188 0.000 0.921 40 F CB 1.557 40.698 39.000 0.235 0.000 1.209 40 F HN 0.404 nan 8.300 nan 0.000 0.462 41 P HA 0.023 nan 4.420 nan 0.000 0.219 41 P C 0.187 177.545 177.300 0.096 0.000 1.154 41 P CA 0.959 64.085 63.100 0.043 0.000 0.826 41 P CB 0.189 31.821 31.700 -0.114 0.000 0.795 42 T N -4.609 110.036 114.554 0.151 0.000 2.887 42 T HA 0.370 4.723 4.350 0.005 0.000 0.292 42 T C 0.839 175.636 174.700 0.163 0.000 1.087 42 T CA -0.673 61.510 62.100 0.138 0.000 1.009 42 T CB 1.646 70.571 68.868 0.094 0.000 1.203 42 T HN -0.269 nan 8.240 nan 0.000 0.518 43 V N 0.854 120.833 119.914 0.108 0.000 2.759 43 V HA -0.043 4.080 4.120 0.005 0.000 0.256 43 V C 2.308 178.399 176.094 -0.006 0.000 1.080 43 V CA 1.918 64.255 62.300 0.063 0.000 1.101 43 V CB -0.864 30.995 31.823 0.061 0.000 0.698 43 V HN 0.903 nan 8.190 nan 0.000 0.477 44 E N -1.056 119.158 120.200 0.024 0.000 2.051 44 E HA -0.167 4.187 4.350 0.005 0.000 0.189 44 E C 1.912 178.499 176.600 -0.022 0.000 0.979 44 E CA 1.139 57.540 56.400 0.001 0.000 0.803 44 E CB -0.362 29.355 29.700 0.029 0.000 0.761 44 E HN 0.729 nan 8.360 nan 0.000 0.451 45 Y N 0.719 120.964 120.300 -0.092 0.000 2.421 45 Y HA -0.071 4.483 4.550 0.007 0.000 0.292 45 Y C 2.022 177.729 175.900 -0.323 0.000 1.136 45 Y CA 1.455 59.490 58.100 -0.108 0.000 1.255 45 Y CB -0.319 38.146 38.460 0.009 0.000 0.991 45 Y HN 0.065 nan 8.280 nan 0.000 0.552 46 G N -0.224 108.305 108.800 -0.452 0.000 2.404 46 G HA2 -0.246 3.717 3.960 0.005 0.000 0.215 46 G HA3 -0.246 3.717 3.960 0.005 0.000 0.215 46 G C 1.833 176.239 174.900 -0.823 0.000 1.174 46 G CA 0.738 45.008 45.100 -1.383 0.000 0.780 46 G HN 0.515 nan 8.290 nan 0.000 0.537 47 A N 0.971 123.612 122.820 -0.299 0.000 2.019 47 A HA 0.286 4.609 4.320 0.005 0.000 0.219 47 A C 2.717 180.196 177.584 -0.176 0.000 1.164 47 A CA 2.134 54.118 52.037 -0.089 0.000 0.644 47 A CB -0.540 18.424 19.000 -0.061 0.000 0.805 47 A HN 0.712 nan 8.150 nan 0.000 0.449 48 A N -1.031 121.608 122.820 -0.302 0.000 1.897 48 A HA -0.108 4.215 4.320 0.005 0.000 0.215 48 A C 2.228 179.593 177.584 -0.365 0.000 1.181 48 A CA 1.530 53.387 52.037 -0.301 0.000 0.620 48 A CB -1.131 17.669 19.000 -0.332 0.000 0.821 48 A HN 0.604 nan 8.150 nan 0.000 0.443 49 C N -1.403 117.558 119.300 -0.565 0.000 2.432 49 C HA 0.015 4.478 4.460 0.005 0.000 0.280 49 C C 2.343 176.996 174.990 -0.562 0.000 1.353 49 C CA 0.451 59.168 59.018 -0.502 0.000 1.766 49 C CB -1.850 25.621 27.740 -0.449 0.000 1.924 49 C HN 0.633 nan 8.230 nan 0.000 0.509 50 F N 1.459 121.111 119.950 -0.496 0.000 2.293 50 F HA 0.038 4.567 4.527 0.004 0.000 0.297 50 F C 2.499 178.132 175.800 -0.278 0.000 1.089 50 F CA 0.960 58.607 58.000 -0.587 0.000 1.377 50 F CB -0.421 38.265 39.000 -0.524 0.000 1.051 50 F HN 0.135 nan 8.300 nan 0.000 0.511 51 A N -0.155 122.630 122.820 -0.059 0.000 2.123 51 A HA 0.380 4.703 4.320 0.005 0.000 0.214 51 A C 2.057 179.618 177.584 -0.039 0.000 1.152 51 A CA 0.910 52.923 52.037 -0.041 0.000 0.728 51 A CB -0.939 18.029 19.000 -0.053 0.000 0.814 51 A HN 0.547 nan 8.150 nan 0.000 0.464 52 G N -0.634 108.130 108.800 -0.060 0.000 2.159 52 G HA2 -0.303 3.660 3.960 0.005 0.000 0.256 52 G HA3 -0.303 3.660 3.960 0.005 0.000 0.256 52 G C 0.737 175.594 174.900 -0.072 0.000 0.977 52 G CA 0.749 45.822 45.100 -0.046 0.000 0.652 52 G HN 0.563 nan 8.290 nan 0.000 0.531 53 E N -0.451 119.691 120.200 -0.096 0.000 2.274 53 E HA -0.011 4.342 4.350 0.005 0.000 0.194 53 E C 1.089 177.618 176.600 -0.117 0.000 0.996 53 E CA 1.204 57.548 56.400 -0.093 0.000 0.840 53 E CB 0.137 29.782 29.700 -0.092 0.000 0.772 53 E HN 0.603 nan 8.360 nan 0.000 0.491 54 Q N -0.566 119.130 119.800 -0.174 0.000 2.377 54 Q HA 0.483 4.827 4.340 0.005 0.000 0.271 54 Q C -1.527 174.356 176.000 -0.194 0.000 1.077 54 Q CA -0.507 55.171 55.803 -0.209 0.000 0.820 54 Q CB 1.962 30.470 28.738 -0.383 0.000 1.347 54 Q HN 0.080 nan 8.270 nan 0.000 0.444 55 A N 2.193 124.928 122.820 -0.142 0.000 2.410 55 A HA 0.658 4.981 4.320 0.005 0.000 0.292 55 A C 0.071 177.565 177.584 -0.152 0.000 1.232 55 A CA 0.708 52.661 52.037 -0.139 0.000 0.893 55 A CB -0.757 18.197 19.000 -0.077 0.000 1.131 55 A HN 0.847 nan 8.150 nan 0.000 0.530 56 G N 2.348 110.989 108.800 -0.264 0.000 2.473 56 G HA2 0.465 4.428 3.960 0.005 0.000 0.298 56 G HA3 0.465 4.428 3.960 0.005 0.000 0.298 56 G C -1.066 173.642 174.900 -0.320 0.000 1.575 56 G CA -0.877 44.095 45.100 -0.213 0.000 0.846 56 G HN 0.724 nan 8.290 nan 0.000 0.585 57 H N 0.586 119.550 119.070 -0.177 0.000 2.495 57 H HA 0.571 5.130 4.556 0.005 0.000 0.350 57 H C 0.459 175.760 175.328 -0.044 0.000 1.202 57 H CA 0.144 55.960 56.048 -0.387 0.000 1.322 57 H CB 1.681 30.742 29.762 -1.168 0.000 1.544 57 H HN 0.578 nan 8.280 nan 0.000 0.565 58 F N -1.881 118.109 119.950 0.066 0.000 2.835 58 F HA 0.336 4.866 4.527 0.005 0.000 0.341 58 F C -0.575 175.540 175.800 0.524 0.000 0.940 58 F CA -0.642 57.530 58.000 0.286 0.000 1.125 58 F CB 0.907 40.100 39.000 0.321 0.000 0.974 58 F HN 0.344 nan 8.300 nan 0.000 0.601 59 Y N 0.602 120.837 120.300 -0.109 0.000 2.314 59 Y HA 0.365 4.918 4.550 0.005 0.000 0.317 59 Y C 0.660 176.522 175.900 -0.064 0.000 1.234 59 Y CA -0.809 57.320 58.100 0.047 0.000 1.111 59 Y CB 1.859 40.395 38.460 0.127 0.000 1.283 59 Y HN -0.045 nan 8.280 nan 0.000 0.418 60 S N 3.443 119.007 115.700 -0.227 0.000 2.447 60 S HA -0.141 4.332 4.470 0.005 0.000 0.233 60 S C 1.889 176.416 174.600 -0.123 0.000 1.006 60 S CA 1.382 59.506 58.200 -0.127 0.000 0.957 60 S CB -0.123 63.026 63.200 -0.085 0.000 0.773 60 S HN 0.740 nan 8.310 nan 0.000 0.507 61 R N 0.742 121.170 120.500 -0.120 0.000 2.096 61 R HA -0.033 4.310 4.340 0.005 0.000 0.235 61 R C 1.670 178.009 176.300 0.066 0.000 1.127 61 R CA 1.344 57.477 56.100 0.055 0.000 0.968 61 R CB -0.213 30.232 30.300 0.241 0.000 0.861 61 R HN 0.329 nan 8.270 nan 0.000 0.440 62 I N -1.077 119.516 120.570 0.038 0.000 2.296 62 I HA 0.040 4.213 4.170 0.005 0.000 0.242 62 I C 0.656 176.722 176.117 -0.086 0.000 1.087 62 I CA 0.715 61.993 61.300 -0.037 0.000 1.393 62 I CB 0.254 38.177 38.000 -0.128 0.000 1.093 62 I HN 0.009 nan 8.210 nan 0.000 0.421 63 S N -0.008 115.599 115.700 -0.156 0.000 2.542 63 S HA 0.466 4.939 4.470 0.005 0.000 0.276 63 S C -1.571 172.978 174.600 -0.086 0.000 1.148 63 S CA -0.772 57.386 58.200 -0.071 0.000 0.886 63 S CB 0.875 64.044 63.200 -0.052 0.000 1.109 63 S HN 0.248 nan 8.310 nan 0.000 0.458 64 N N 3.503 122.114 118.700 -0.149 0.000 2.406 64 N HA 0.394 5.137 4.740 0.005 0.000 0.283 64 N C -2.595 172.655 175.510 -0.433 0.000 1.074 64 N CA -1.661 51.158 53.050 -0.385 0.000 0.916 64 N CB 2.237 40.673 38.487 -0.084 0.000 1.639 64 N HN 0.269 nan 8.380 nan 0.000 0.485 65 P HA -0.056 nan 4.420 nan 0.000 0.218 65 P C 1.117 178.282 177.300 -0.225 0.000 1.148 65 P CA 1.483 64.301 63.100 -0.470 0.000 0.822 65 P CB 0.249 31.479 31.700 -0.784 0.000 0.784 66 T N -0.117 114.347 114.554 -0.149 0.000 2.777 66 T HA -0.073 4.281 4.350 0.005 0.000 0.266 66 T C 1.712 176.379 174.700 -0.055 0.000 1.040 66 T CA 1.034 63.106 62.100 -0.047 0.000 1.141 66 T CB -0.723 68.165 68.868 0.034 0.000 0.868 66 T HN -0.042 nan 8.240 nan 0.000 0.444 67 L N 1.537 122.728 121.223 -0.053 0.000 2.093 67 L HA 0.007 4.350 4.340 0.005 0.000 0.208 67 L C 2.114 178.969 176.870 -0.025 0.000 1.085 67 L CA 1.562 56.382 54.840 -0.035 0.000 0.755 67 L CB -0.915 41.127 42.059 -0.028 0.000 0.904 67 L HN 0.324 nan 8.230 nan 0.000 0.435 68 N N -0.903 117.781 118.700 -0.027 0.000 2.188 68 N HA -0.197 4.546 4.740 0.005 0.000 0.184 68 N C 1.765 177.283 175.510 0.012 0.000 1.018 68 N CA 0.777 53.833 53.050 0.008 0.000 0.858 68 N CB -0.137 38.378 38.487 0.046 0.000 0.989 68 N HN 0.164 nan 8.380 nan 0.000 0.426 69 L N 1.362 122.583 121.223 -0.004 0.000 2.017 69 L HA -0.093 4.250 4.340 0.005 0.000 0.208 69 L C 2.024 178.897 176.870 0.004 0.000 1.073 69 L CA 1.307 56.150 54.840 0.006 0.000 0.745 69 L CB -0.829 41.215 42.059 -0.025 0.000 0.894 69 L HN 0.155 nan 8.230 nan 0.000 0.432 70 L N -0.107 121.103 121.223 -0.022 0.000 2.051 70 L HA -0.266 4.077 4.340 0.005 0.000 0.214 70 L C 2.323 179.189 176.870 -0.007 0.000 1.076 70 L CA 2.076 56.901 54.840 -0.024 0.000 0.758 70 L CB -0.800 41.239 42.059 -0.034 0.000 0.890 70 L HN 0.472 nan 8.230 nan 0.000 0.433 71 E N -0.472 119.731 120.200 0.005 0.000 2.047 71 E HA -0.165 4.188 4.350 0.005 0.000 0.191 71 E C 2.195 178.814 176.600 0.031 0.000 0.987 71 E CA 1.143 57.551 56.400 0.014 0.000 0.799 71 E CB -0.372 29.339 29.700 0.019 0.000 0.752 71 E HN 0.671 nan 8.360 nan 0.000 0.449 72 A N 1.208 124.065 122.820 0.062 0.000 1.969 72 A HA -0.167 4.156 4.320 0.005 0.000 0.218 72 A C 2.071 179.757 177.584 0.170 0.000 1.169 72 A CA 1.320 53.433 52.037 0.126 0.000 0.635 72 A CB -0.333 18.755 19.000 0.147 0.000 0.810 72 A HN 0.043 nan 8.150 nan 0.000 0.445 73 R N -1.472 119.113 120.500 0.141 0.000 2.073 73 R HA -0.042 4.301 4.340 0.005 0.000 0.229 73 R C 2.055 178.312 176.300 -0.072 0.000 1.120 73 R CA 1.438 57.587 56.100 0.080 0.000 0.967 73 R CB -0.212 30.118 30.300 0.051 0.000 0.862 73 R HN 0.362 nan 8.270 nan 0.000 0.436 74 M N 0.097 119.665 119.600 -0.054 0.000 2.132 74 M HA -0.039 4.444 4.480 0.005 0.000 0.263 74 M C 2.362 178.619 176.300 -0.072 0.000 1.065 74 M CA 1.603 56.855 55.300 -0.081 0.000 1.122 74 M CB -1.057 31.502 32.600 -0.068 0.000 1.365 74 M HN 0.257 nan 8.290 nan 0.000 0.411 75 A N -0.409 122.384 122.820 -0.045 0.000 1.917 75 A HA -0.203 4.120 4.320 0.005 0.000 0.219 75 A C 2.510 180.035 177.584 -0.099 0.000 1.182 75 A CA 2.542 54.555 52.037 -0.039 0.000 0.633 75 A CB -1.057 17.940 19.000 -0.005 0.000 0.819 75 A HN 0.523 nan 8.150 nan 0.000 0.448 76 S N -0.410 115.161 115.700 -0.214 0.000 2.356 76 S HA -0.102 4.371 4.470 0.005 0.000 0.223 76 S C 1.970 176.421 174.600 -0.250 0.000 1.032 76 S CA 1.450 59.437 58.200 -0.356 0.000 1.005 76 S CB -0.547 62.118 63.200 -0.893 0.000 0.867 76 S HN 0.484 nan 8.310 nan 0.000 0.449 77 L N 0.976 122.047 121.223 -0.253 0.000 2.083 77 L HA -0.030 4.313 4.340 0.005 0.000 0.209 77 L C 2.711 179.588 176.870 0.012 0.000 1.083 77 L CA 1.276 55.988 54.840 -0.213 0.000 0.752 77 L CB -0.535 41.364 42.059 -0.267 0.000 0.899 77 L HN 0.327 nan 8.230 nan 0.000 0.433 78 E N 0.173 120.379 120.200 0.011 0.000 2.371 78 E HA 0.001 4.354 4.350 0.005 0.000 0.194 78 E C 1.327 177.947 176.600 0.034 0.000 1.012 78 E CA 0.787 57.223 56.400 0.060 0.000 0.860 78 E CB 0.154 29.898 29.700 0.074 0.000 0.811 78 E HN 0.503 nan 8.360 nan 0.000 0.502 79 G N 1.343 110.141 108.800 -0.003 0.000 2.256 79 G HA2 -0.208 3.755 3.960 0.005 0.000 0.272 79 G HA3 -0.208 3.755 3.960 0.005 0.000 0.272 79 G C 0.406 175.306 174.900 0.000 0.000 1.076 79 G CA 0.221 45.317 45.100 -0.006 0.000 0.882 79 G HN 0.472 nan 8.290 nan 0.000 0.497 80 G N -1.505 107.294 108.800 -0.002 0.000 2.552 80 G HA2 0.660 4.623 3.960 0.005 0.000 0.324 80 G HA3 0.660 4.623 3.960 0.005 0.000 0.324 80 G C 0.528 175.431 174.900 0.006 0.000 1.217 80 G CA 0.076 45.180 45.100 0.007 0.000 0.989 80 G HN 0.236 nan 8.290 nan 0.000 0.490 81 E N -0.691 119.517 120.200 0.014 0.000 2.158 81 E HA 0.260 4.613 4.350 0.005 0.000 0.191 81 E C 0.926 177.541 176.600 0.024 0.000 0.982 81 E CA 0.935 57.346 56.400 0.019 0.000 0.823 81 E CB 0.263 29.975 29.700 0.019 0.000 0.766 81 E HN 0.510 nan 8.360 nan 0.000 0.468 82 A N 0.059 122.893 122.820 0.024 0.000 2.612 82 A HA 0.681 5.004 4.320 0.005 0.000 0.293 82 A C -0.549 177.051 177.584 0.028 0.000 1.075 82 A CA -0.228 51.826 52.037 0.028 0.000 0.680 82 A CB 1.741 20.757 19.000 0.027 0.000 1.279 82 A HN 0.120 nan 8.150 nan 0.000 0.411 83 G N -0.521 108.297 108.800 0.029 0.000 2.658 83 G HA2 0.689 4.652 3.960 0.005 0.000 0.292 83 G HA3 0.689 4.652 3.960 0.005 0.000 0.292 83 G C -1.699 173.219 174.900 0.030 0.000 1.320 83 G CA -0.602 44.516 45.100 0.030 0.000 0.933 83 G HN 1.010 nan 8.290 nan 0.000 0.476 84 L N 0.147 121.389 121.223 0.033 0.000 2.493 84 L HA 0.695 5.038 4.340 0.005 0.000 0.265 84 L C -0.514 176.375 176.870 0.031 0.000 0.954 84 L CA -0.902 53.958 54.840 0.032 0.000 0.844 84 L CB 1.965 44.047 42.059 0.040 0.000 1.302 84 L HN 0.803 nan 8.230 nan 0.000 0.405 85 A N 4.787 127.620 122.820 0.022 0.000 2.324 85 A HA 0.901 5.224 4.320 0.005 0.000 0.330 85 A C -1.234 176.364 177.584 0.024 0.000 1.165 85 A CA -0.373 51.676 52.037 0.020 0.000 0.813 85 A CB 1.484 20.488 19.000 0.006 0.000 1.197 85 A HN 0.560 nan 8.150 nan 0.000 0.484 86 L N 0.371 121.610 121.223 0.028 0.000 2.322 86 L HA 0.659 5.002 4.340 0.005 0.000 0.252 86 L C 1.349 178.236 176.870 0.029 0.000 1.055 86 L CA -0.144 54.715 54.840 0.030 0.000 0.849 86 L CB 1.561 43.642 42.059 0.036 0.000 1.446 86 L HN 0.738 nan 8.230 nan 0.000 0.416 87 A N -0.207 122.631 122.820 0.030 0.000 2.066 87 A HA 0.259 4.582 4.320 0.005 0.000 0.218 87 A C 0.728 178.332 177.584 0.033 0.000 1.157 87 A CA 1.415 53.471 52.037 0.031 0.000 0.670 87 A CB -0.472 18.547 19.000 0.032 0.000 0.804 87 A HN 0.748 nan 8.150 nan 0.000 0.453 88 S N -4.750 110.970 115.700 0.033 0.000 2.611 88 S HA 0.514 4.987 4.470 0.005 0.000 0.268 88 S C 1.008 175.626 174.600 0.030 0.000 1.156 88 S CA 0.089 58.309 58.200 0.033 0.000 0.817 88 S CB 0.717 63.940 63.200 0.038 0.000 1.122 88 S HN 0.754 nan 8.310 nan 0.000 0.466 89 G N 0.904 109.719 108.800 0.025 0.000 2.476 89 G HA2 -0.165 3.799 3.960 0.005 0.000 0.218 89 G HA3 -0.165 3.799 3.960 0.005 0.000 0.218 89 G C 1.151 176.056 174.900 0.007 0.000 1.164 89 G CA 1.298 46.405 45.100 0.011 0.000 0.768 89 G HN 0.574 nan 8.290 nan 0.000 0.560 90 M N 1.170 120.779 119.600 0.015 0.000 2.374 90 M HA 0.053 4.537 4.480 0.005 0.000 0.264 90 M C 2.732 178.994 176.300 -0.064 0.000 1.067 90 M CA 0.924 56.215 55.300 -0.013 0.000 1.103 90 M CB -1.416 31.203 32.600 0.031 0.000 1.402 90 M HN 0.280 nan 8.290 nan 0.000 0.444 91 G N -0.081 108.710 108.800 -0.015 0.000 2.402 91 G HA2 -0.027 3.937 3.960 0.005 0.000 0.216 91 G HA3 -0.027 3.937 3.960 0.005 0.000 0.216 91 G C 1.669 176.570 174.900 0.000 0.000 1.162 91 G CA 0.973 46.071 45.100 -0.005 0.000 0.777 91 G HN 0.519 nan 8.290 nan 0.000 0.539 92 A N 0.642 123.470 122.820 0.014 0.000 1.898 92 A HA 0.090 4.414 4.320 0.005 0.000 0.216 92 A C 2.386 179.981 177.584 0.018 0.000 1.181 92 A CA 1.199 53.255 52.037 0.031 0.000 0.620 92 A CB -0.311 18.720 19.000 0.051 0.000 0.819 92 A HN 0.370 nan 8.150 nan 0.000 0.442 93 I N 0.090 120.652 120.570 -0.014 0.000 2.233 93 I HA -0.204 3.970 4.170 0.005 0.000 0.243 93 I C 2.882 178.906 176.117 -0.156 0.000 1.093 93 I CA 1.794 63.078 61.300 -0.027 0.000 1.380 93 I CB -0.466 37.523 38.000 -0.019 0.000 1.067 93 I HN 0.536 nan 8.210 nan 0.000 0.413 94 T N -2.435 111.913 114.554 -0.344 0.000 2.812 94 T HA -0.087 4.267 4.350 0.005 0.000 0.264 94 T C 1.991 176.660 174.700 -0.052 0.000 1.042 94 T CA 1.369 63.137 62.100 -0.554 0.000 1.140 94 T CB -0.527 67.924 68.868 -0.695 0.000 0.870 94 T HN 0.155 nan 8.240 nan 0.000 0.445 95 S N 1.334 117.065 115.700 0.052 0.000 2.400 95 S HA -0.106 4.368 4.470 0.005 0.000 0.232 95 S C 2.247 176.927 174.600 0.135 0.000 1.025 95 S CA 1.638 59.924 58.200 0.143 0.000 0.993 95 S CB -0.851 62.404 63.200 0.092 0.000 0.808 95 S HN 0.680 nan 8.310 nan 0.000 0.478 96 T N 2.565 117.169 114.554 0.083 0.000 2.732 96 T HA 0.119 4.472 4.350 0.005 0.000 0.261 96 T C 1.767 176.526 174.700 0.098 0.000 1.040 96 T CA 0.907 63.061 62.100 0.089 0.000 1.145 96 T CB -0.334 68.585 68.868 0.085 0.000 0.866 96 T HN 0.251 nan 8.240 nan 0.000 0.427 97 L N -1.048 120.215 121.223 0.066 0.000 2.109 97 L HA 0.039 4.382 4.340 0.005 0.000 0.207 97 L C 2.383 179.308 176.870 0.092 0.000 1.086 97 L CA 1.060 55.924 54.840 0.040 0.000 0.760 97 L CB -0.515 41.542 42.059 -0.003 0.000 0.910 97 L HN 0.365 nan 8.230 nan 0.000 0.437 98 W N 0.097 121.481 121.300 0.141 0.000 2.392 98 W HA -0.188 4.476 4.660 0.006 0.000 0.279 98 W C 2.533 179.076 176.519 0.040 0.000 1.225 98 W CA 0.845 58.241 57.345 0.085 0.000 1.233 98 W CB -0.245 29.251 29.460 0.059 0.000 1.122 98 W HN 0.029 nan 8.180 nan 0.000 0.561 99 T N 0.451 115.168 114.554 0.270 0.000 2.851 99 T HA -0.053 4.301 4.350 0.005 0.000 0.262 99 T C 1.684 176.459 174.700 0.126 0.000 1.043 99 T CA 0.872 63.072 62.100 0.167 0.000 1.140 99 T CB -0.249 68.696 68.868 0.128 0.000 0.872 99 T HN 0.035 nan 8.240 nan 0.000 0.446 100 L N 0.073 121.363 121.223 0.111 0.000 2.446 100 L HA 0.309 4.653 4.340 0.005 0.000 0.219 100 L C 0.294 177.204 176.870 0.067 0.000 1.116 100 L CA 0.398 55.285 54.840 0.079 0.000 0.844 100 L CB -0.057 42.042 42.059 0.067 0.000 0.970 100 L HN 0.137 nan 8.230 nan 0.000 0.457 101 L N -0.396 120.875 121.223 0.079 0.000 2.330 101 L HA 0.569 4.912 4.340 0.005 0.000 0.271 101 L C -0.266 176.658 176.870 0.090 0.000 1.013 101 L CA -0.715 54.159 54.840 0.056 0.000 0.816 101 L CB 1.655 43.717 42.059 0.005 0.000 1.287 101 L HN -0.068 nan 8.230 nan 0.000 0.435 102 R N 0.893 121.433 120.500 0.068 0.000 2.799 102 R HA 0.496 4.839 4.340 0.005 0.000 0.270 102 R C -2.713 173.626 176.300 0.064 0.000 1.010 102 R CA -2.492 53.656 56.100 0.079 0.000 0.916 102 R CB 1.575 31.913 30.300 0.063 0.000 1.228 102 R HN 0.195 nan 8.270 nan 0.000 0.469 103 P HA 0.022 nan 4.420 nan 0.000 0.263 103 P C 0.707 178.026 177.300 0.032 0.000 1.175 103 P CA 1.458 64.594 63.100 0.059 0.000 0.761 103 P CB 0.423 32.165 31.700 0.070 0.000 0.794 104 G N 2.156 110.964 108.800 0.015 0.000 2.336 104 G HA2 -0.204 3.760 3.960 0.005 0.000 0.233 104 G HA3 -0.204 3.760 3.960 0.005 0.000 0.233 104 G C -0.042 174.856 174.900 -0.003 0.000 1.053 104 G CA -0.176 44.927 45.100 0.005 0.000 0.625 104 G HN 0.534 nan 8.290 nan 0.000 0.511 105 D N 1.601 122.000 120.400 -0.000 0.000 2.443 105 D HA 0.425 5.068 4.640 0.005 0.000 0.239 105 D C 0.464 176.744 176.300 -0.032 0.000 1.136 105 D CA 0.342 54.337 54.000 -0.008 0.000 0.879 105 D CB 1.107 41.907 40.800 0.000 0.000 1.195 105 D HN 0.579 nan 8.370 nan 0.000 0.443 106 E N 0.617 120.795 120.200 -0.036 0.000 2.216 106 E HA 0.394 4.747 4.350 0.005 0.000 0.279 106 E C -1.324 175.240 176.600 -0.060 0.000 0.997 106 E CA -0.764 55.601 56.400 -0.058 0.000 0.817 106 E CB 1.679 31.349 29.700 -0.051 0.000 1.096 106 E HN 0.119 nan 8.360 nan 0.000 0.393 107 V N 6.816 126.675 119.914 -0.092 0.000 2.384 107 V HA 0.334 4.457 4.120 0.005 0.000 0.287 107 V C -0.628 175.409 176.094 -0.096 0.000 1.020 107 V CA -0.631 61.620 62.300 -0.081 0.000 0.850 107 V CB 1.058 32.816 31.823 -0.108 0.000 0.987 107 V HN 0.662 nan 8.190 nan 0.000 0.436 108 L N 7.717 128.911 121.223 -0.049 0.000 2.313 108 L HA 0.428 4.771 4.340 0.005 0.000 0.282 108 L C -0.350 176.516 176.870 -0.006 0.000 1.092 108 L CA 0.011 54.822 54.840 -0.047 0.000 0.831 108 L CB 0.816 42.861 42.059 -0.022 0.000 1.159 108 L HN 0.488 nan 8.230 nan 0.000 0.442 109 L N 2.423 123.596 121.223 -0.084 0.000 2.330 109 L HA 0.611 4.954 4.340 0.005 0.000 0.271 109 L C 0.816 177.738 176.870 0.086 0.000 1.013 109 L CA -0.749 54.082 54.840 -0.016 0.000 0.816 109 L CB 1.533 43.418 42.059 -0.291 0.000 1.287 109 L HN 0.571 nan 8.230 nan 0.000 0.435 110 G N 0.089 109.032 108.800 0.238 0.000 2.544 110 G HA2 -0.011 3.952 3.960 0.005 0.000 0.242 110 G HA3 -0.011 3.952 3.960 0.005 0.000 0.242 110 G C 0.482 175.566 174.900 0.307 0.000 1.247 110 G CA -0.220 45.013 45.100 0.221 0.000 0.840 110 G HN 0.723 nan 8.290 nan 0.000 0.578 111 N N -0.884 117.917 118.700 0.169 0.000 2.142 111 N HA -0.050 4.694 4.740 0.005 0.000 0.186 111 N C 1.579 177.131 175.510 0.071 0.000 1.023 111 N CA 1.501 54.620 53.050 0.115 0.000 0.852 111 N CB -0.034 38.399 38.487 -0.090 0.000 0.998 111 N HN 0.704 nan 8.380 nan 0.000 0.424 112 T N -1.891 112.707 114.554 0.073 0.000 2.950 112 T HA 0.736 5.090 4.350 0.005 0.000 0.288 112 T C -0.141 174.701 174.700 0.235 0.000 1.035 112 T CA -0.808 61.353 62.100 0.102 0.000 1.028 112 T CB 2.021 70.911 68.868 0.036 0.000 1.109 112 T HN -0.062 nan 8.240 nan 0.000 0.514 113 L N 0.175 121.561 121.223 0.273 0.000 2.568 113 L HA 0.412 4.755 4.340 0.005 0.000 0.257 113 L C -1.234 175.833 176.870 0.327 0.000 1.024 113 L CA -1.572 53.482 54.840 0.357 0.000 0.854 113 L CB 2.080 44.441 42.059 0.502 0.000 1.460 113 L HN 0.790 nan 8.230 nan 0.000 0.409 114 Y N 0.816 121.248 120.300 0.220 0.000 2.717 114 Y HA 0.071 4.625 4.550 0.005 0.000 0.330 114 Y C 1.258 177.301 175.900 0.239 0.000 1.217 114 Y CA 0.793 59.010 58.100 0.194 0.000 1.506 114 Y CB 1.384 39.949 38.460 0.174 0.000 1.268 114 Y HN 0.705 nan 8.280 nan 0.000 0.561 115 G N 3.660 112.263 108.800 -0.327 0.000 2.556 115 G HA2 -0.355 3.609 3.960 0.005 0.000 0.220 115 G HA3 -0.355 3.609 3.960 0.005 0.000 0.220 115 G C 1.488 176.314 174.900 -0.122 0.000 1.156 115 G CA 1.354 46.320 45.100 -0.223 0.000 0.766 115 G HN 0.801 nan 8.290 nan 0.000 0.583 116 C N 0.153 119.211 119.300 -0.403 0.000 2.464 116 C HA 0.094 4.558 4.460 0.005 0.000 0.278 116 C C 3.199 178.342 174.990 0.256 0.000 1.375 116 C CA 1.264 60.292 59.018 0.016 0.000 1.761 116 C CB -0.891 26.916 27.740 0.111 0.000 1.944 116 C HN 0.472 nan 8.230 nan 0.000 0.509 117 T N 0.920 115.693 114.554 0.366 0.000 2.737 117 T HA -0.152 4.201 4.350 0.005 0.000 0.265 117 T C 1.520 176.414 174.700 0.323 0.000 1.038 117 T CA 1.416 63.734 62.100 0.364 0.000 1.144 117 T CB -0.470 68.630 68.868 0.387 0.000 0.866 117 T HN 0.517 nan 8.240 nan 0.000 0.434 118 F N 2.234 122.308 119.950 0.207 0.000 2.063 118 F HA -0.192 4.338 4.527 0.005 0.000 0.298 118 F C 2.501 178.424 175.800 0.205 0.000 1.109 118 F CA 1.494 59.613 58.000 0.199 0.000 1.212 118 F CB -0.534 38.560 39.000 0.156 0.000 0.973 118 F HN 0.152 nan 8.300 nan 0.000 0.480 119 A N -0.219 122.863 122.820 0.437 0.000 1.933 119 A HA -0.223 4.100 4.320 0.005 0.000 0.218 119 A C 2.074 179.852 177.584 0.324 0.000 1.175 119 A CA 1.531 53.831 52.037 0.437 0.000 0.628 119 A CB -1.548 17.681 19.000 0.381 0.000 0.814 119 A HN 0.575 nan 8.150 nan 0.000 0.444 120 F N 0.534 120.555 119.950 0.118 0.000 2.134 120 F HA -0.121 4.409 4.527 0.005 0.000 0.299 120 F C 1.753 177.520 175.800 -0.055 0.000 1.097 120 F CA 1.591 59.610 58.000 0.031 0.000 1.264 120 F CB -0.426 38.551 39.000 -0.039 0.000 1.001 120 F HN 0.143 nan 8.300 nan 0.000 0.479 121 L N -0.687 120.352 121.223 -0.307 0.000 2.023 121 L HA -0.181 4.162 4.340 0.005 0.000 0.205 121 L C 2.735 179.350 176.870 -0.425 0.000 1.073 121 L CA 1.381 55.901 54.840 -0.534 0.000 0.745 121 L CB -0.932 40.912 42.059 -0.359 0.000 0.900 121 L HN 0.170 nan 8.230 nan 0.000 0.435 122 H N -1.491 117.291 119.070 -0.479 0.000 2.403 122 H HA -0.013 4.546 4.556 0.005 0.000 0.298 122 H C 1.478 176.537 175.328 -0.448 0.000 1.059 122 H CA 1.041 56.785 56.048 -0.507 0.000 1.363 122 H CB 0.394 29.748 29.762 -0.680 0.000 1.410 122 H HN 0.426 nan 8.280 nan 0.000 0.528 123 H N -0.912 118.204 119.070 0.076 0.000 2.586 123 H HA 0.180 4.739 4.556 0.005 0.000 0.273 123 H C 1.536 176.928 175.328 0.106 0.000 0.997 123 H CA 0.559 56.663 56.048 0.094 0.000 1.177 123 H CB 0.978 30.822 29.762 0.138 0.000 1.471 123 H HN 0.341 nan 8.280 nan 0.000 0.538 124 G N 0.528 109.408 108.800 0.134 0.000 2.694 124 G HA2 0.056 4.019 3.960 0.005 0.000 0.212 124 G HA3 0.056 4.019 3.960 0.005 0.000 0.212 124 G C 1.260 176.272 174.900 0.187 0.000 2.030 124 G CA -0.066 45.173 45.100 0.231 0.000 0.731 124 G HN 0.212 nan 8.290 nan 0.000 0.795 125 I N 1.428 121.783 120.570 -0.357 0.000 2.286 125 I HA -0.043 4.130 4.170 0.005 0.000 0.248 125 I C 2.581 178.624 176.117 -0.123 0.000 1.115 125 I CA 1.766 62.846 61.300 -0.366 0.000 1.392 125 I CB -0.244 37.028 38.000 -1.214 0.000 1.065 125 I HN 0.315 nan 8.210 nan 0.000 0.418 126 G N 0.158 108.790 108.800 -0.280 0.000 2.450 126 G HA2 -0.258 3.706 3.960 0.005 0.000 0.220 126 G HA3 -0.258 3.706 3.960 0.005 0.000 0.220 126 G C 1.374 176.205 174.900 -0.115 0.000 1.130 126 G CA 0.717 45.677 45.100 -0.234 0.000 0.760 126 G HN 0.550 nan 8.290 nan 0.000 0.557 127 E N -0.676 119.489 120.200 -0.059 0.000 2.502 127 E HA 0.100 4.454 4.350 0.005 0.000 0.194 127 E C 0.336 176.790 176.600 -0.244 0.000 1.062 127 E CA -0.131 56.187 56.400 -0.137 0.000 0.867 127 E CB 0.008 29.611 29.700 -0.163 0.000 0.888 127 E HN 0.547 nan 8.360 nan 0.000 0.510 128 F N -0.050 119.909 119.950 0.015 0.000 2.708 128 F HA 0.280 4.810 4.527 0.006 0.000 0.300 128 F C 1.362 177.181 175.800 0.032 0.000 1.118 128 F CA -0.003 58.035 58.000 0.063 0.000 1.307 128 F CB 1.256 40.361 39.000 0.176 0.000 0.986 128 F HN 0.042 nan 8.300 nan 0.000 0.522 129 G N 0.034 108.885 108.800 0.085 0.000 2.175 129 G HA2 -0.236 3.727 3.960 0.005 0.000 0.244 129 G HA3 -0.236 3.727 3.960 0.005 0.000 0.244 129 G C -0.109 174.802 174.900 0.018 0.000 0.982 129 G CA -0.035 45.093 45.100 0.047 0.000 0.641 129 G HN 0.111 nan 8.290 nan 0.000 0.527 130 V N 1.405 121.319 119.914 -0.001 0.000 2.465 130 V HA 0.515 4.639 4.120 0.005 0.000 0.279 130 V C 0.717 176.742 176.094 -0.115 0.000 1.045 130 V CA -0.382 61.884 62.300 -0.056 0.000 0.938 130 V CB 1.645 33.414 31.823 -0.089 0.000 0.986 130 V HN 0.424 nan 8.190 nan 0.000 0.467 131 K N 4.709 125.044 120.400 -0.108 0.000 2.144 131 K HA 0.658 4.981 4.320 0.005 0.000 0.270 131 K C -1.182 175.310 176.600 -0.180 0.000 1.005 131 K CA -0.514 55.694 56.287 -0.130 0.000 0.932 131 K CB 0.838 33.286 32.500 -0.088 0.000 1.021 131 K HN 0.598 nan 8.250 nan 0.000 0.462 132 L N 3.847 124.933 121.223 -0.228 0.000 2.346 132 L HA 0.582 4.926 4.340 0.005 0.000 0.276 132 L C -0.169 176.577 176.870 -0.206 0.000 1.006 132 L CA -0.920 53.746 54.840 -0.291 0.000 0.817 132 L CB 1.949 43.712 42.059 -0.493 0.000 1.272 132 L HN 0.595 nan 8.230 nan 0.000 0.421 133 R N 0.946 121.324 120.500 -0.204 0.000 2.510 133 R HA 0.396 4.739 4.340 0.005 0.000 0.294 133 R C -1.245 174.958 176.300 -0.161 0.000 1.056 133 R CA -0.953 55.079 56.100 -0.113 0.000 0.918 133 R CB 1.784 32.041 30.300 -0.072 0.000 1.187 133 R HN 0.624 nan 8.270 nan 0.000 0.437 134 H N 0.750 119.826 119.070 0.010 0.000 2.562 134 H HA 0.417 4.976 4.556 0.005 0.000 0.352 134 H C -0.267 175.057 175.328 -0.007 0.000 1.125 134 H CA 0.173 56.237 56.048 0.025 0.000 1.379 134 H CB 1.244 31.036 29.762 0.049 0.000 1.464 134 H HN 0.115 nan 8.280 nan 0.000 0.563 135 V N 1.807 121.776 119.914 0.092 0.000 3.000 135 V HA 0.045 4.169 4.120 0.005 0.000 0.300 135 V C -0.629 175.459 176.094 -0.009 0.000 1.251 135 V CA -1.109 61.202 62.300 0.018 0.000 0.972 135 V CB 2.268 34.082 31.823 -0.015 0.000 1.065 135 V HN 0.758 nan 8.190 nan 0.000 0.431 136 D N 3.867 124.244 120.400 -0.039 0.000 2.346 136 D HA 0.177 4.820 4.640 0.005 0.000 0.260 136 D C 0.825 177.091 176.300 -0.058 0.000 1.252 136 D CA -0.050 53.914 54.000 -0.060 0.000 0.895 136 D CB 1.148 41.913 40.800 -0.059 0.000 1.097 136 D HN 0.387 nan 8.370 nan 0.000 0.489 137 M N 2.832 122.379 119.600 -0.088 0.000 2.556 137 M HA 0.051 4.535 4.480 0.005 0.000 0.245 137 M C 1.488 177.683 176.300 -0.176 0.000 1.128 137 M CA 0.202 55.376 55.300 -0.209 0.000 1.069 137 M CB -0.282 32.034 32.600 -0.474 0.000 1.469 137 M HN 0.436 nan 8.290 nan 0.000 0.494 138 A N -0.174 122.626 122.820 -0.034 0.000 2.251 138 A HA 0.012 4.335 4.320 0.005 0.000 0.209 138 A C 0.389 177.952 177.584 -0.034 0.000 1.187 138 A CA 0.352 52.366 52.037 -0.037 0.000 0.823 138 A CB -0.289 18.709 19.000 -0.002 0.000 0.846 138 A HN 0.321 nan 8.150 nan 0.000 0.486 139 D N 0.072 120.452 120.400 -0.034 0.000 2.464 139 D HA 0.390 5.033 4.640 0.005 0.000 0.243 139 D C 0.741 177.017 176.300 -0.041 0.000 1.104 139 D CA -0.382 53.600 54.000 -0.031 0.000 0.883 139 D CB 0.433 41.221 40.800 -0.021 0.000 1.050 139 D HN 0.157 nan 8.370 nan 0.000 0.524 140 L N 2.305 123.504 121.223 -0.039 0.000 2.156 140 L HA -0.126 4.218 4.340 0.005 0.000 0.208 140 L C 2.327 179.183 176.870 -0.024 0.000 1.095 140 L CA 0.675 55.493 54.840 -0.036 0.000 0.770 140 L CB -0.142 41.900 42.059 -0.029 0.000 0.914 140 L HN 0.406 nan 8.230 nan 0.000 0.439 141 Q N 0.365 120.154 119.800 -0.019 0.000 2.084 141 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 141 Q C 2.458 178.448 176.000 -0.017 0.000 0.978 141 Q CA 1.661 57.457 55.803 -0.012 0.000 0.844 141 Q CB -0.337 28.396 28.738 -0.009 0.000 0.898 141 Q HN 0.543 nan 8.270 nan 0.000 0.426 142 A N 1.325 124.131 122.820 -0.024 0.000 1.930 142 A HA -0.135 4.188 4.320 0.005 0.000 0.217 142 A C 2.112 179.673 177.584 -0.038 0.000 1.175 142 A CA 1.081 53.101 52.037 -0.028 0.000 0.627 142 A CB -0.479 18.504 19.000 -0.028 0.000 0.815 142 A HN 0.321 nan 8.150 nan 0.000 0.443 143 L N 0.055 121.251 121.223 -0.046 0.000 2.027 143 L HA -0.087 4.256 4.340 0.005 0.000 0.206 143 L C 2.207 179.031 176.870 -0.076 0.000 1.074 143 L CA 2.809 57.612 54.840 -0.061 0.000 0.745 143 L CB -0.787 41.231 42.059 -0.068 0.000 0.898 143 L HN 0.442 nan 8.230 nan 0.000 0.433 144 E N 0.385 120.553 120.200 -0.053 0.000 2.070 144 E HA -0.248 4.106 4.350 0.005 0.000 0.197 144 E C 2.015 178.579 176.600 -0.060 0.000 1.004 144 E CA 1.921 58.295 56.400 -0.043 0.000 0.805 144 E CB -0.517 29.198 29.700 0.024 0.000 0.744 144 E HN 0.576 nan 8.360 nan 0.000 0.451 145 A N -0.095 122.704 122.820 -0.036 0.000 2.119 145 A HA 0.161 4.485 4.320 0.005 0.000 0.217 145 A C 2.215 179.771 177.584 -0.047 0.000 1.153 145 A CA 1.485 53.506 52.037 -0.027 0.000 0.692 145 A CB -0.490 18.500 19.000 -0.016 0.000 0.799 145 A HN 0.372 nan 8.150 nan 0.000 0.458 146 A N -1.192 121.586 122.820 -0.069 0.000 2.147 146 A HA 0.355 4.678 4.320 0.005 0.000 0.211 146 A C 1.009 178.530 177.584 -0.105 0.000 1.160 146 A CA 0.014 52.008 52.037 -0.071 0.000 0.781 146 A CB -0.259 18.705 19.000 -0.060 0.000 0.842 146 A HN 0.379 nan 8.150 nan 0.000 0.475 147 M N 1.397 120.886 119.600 -0.185 0.000 2.250 147 M HA 0.206 4.689 4.480 0.005 0.000 0.337 147 M C 0.549 176.761 176.300 -0.147 0.000 1.161 147 M CA 0.766 55.901 55.300 -0.275 0.000 1.088 147 M CB -0.362 31.779 32.600 -0.766 0.000 1.639 147 M HN 0.498 nan 8.290 nan 0.000 0.447 148 T N -0.086 114.417 114.554 -0.086 0.000 2.843 148 T HA 0.579 4.932 4.350 0.005 0.000 0.302 148 T C -2.414 172.292 174.700 0.010 0.000 1.232 148 T CA -1.374 60.715 62.100 -0.019 0.000 1.009 148 T CB 1.950 70.805 68.868 -0.021 0.000 1.254 148 T HN 0.347 nan 8.240 nan 0.000 0.504 149 P HA 0.098 nan 4.420 nan 0.000 0.221 149 P C 1.330 178.644 177.300 0.023 0.000 1.145 149 P CA 1.011 64.136 63.100 0.040 0.000 0.795 149 P CB -0.259 31.462 31.700 0.034 0.000 0.775 150 A N -1.179 121.646 122.820 0.008 0.000 2.167 150 A HA 0.025 4.348 4.320 0.005 0.000 0.214 150 A C 0.986 178.567 177.584 -0.004 0.000 1.151 150 A CA 0.605 52.642 52.037 0.002 0.000 0.735 150 A CB -1.297 17.699 19.000 -0.007 0.000 0.802 150 A HN 0.127 nan 8.150 nan 0.000 0.467 151 T N 1.135 115.685 114.554 -0.008 0.000 2.761 151 T HA 0.137 4.491 4.350 0.005 0.000 0.287 151 T C 1.172 175.875 174.700 0.005 0.000 0.931 151 T CA -0.109 61.982 62.100 -0.015 0.000 1.164 151 T CB 0.580 69.425 68.868 -0.038 0.000 0.876 151 T HN 0.268 nan 8.240 nan 0.000 0.534 152 R N 2.139 122.642 120.500 0.005 0.000 2.146 152 R HA 0.219 4.562 4.340 0.005 0.000 0.206 152 R C 0.177 176.494 176.300 0.028 0.000 1.049 152 R CA 0.492 56.604 56.100 0.019 0.000 1.029 152 R CB 0.478 30.789 30.300 0.018 0.000 0.949 152 R HN 0.402 nan 8.270 nan 0.000 0.471 153 V N 1.609 121.539 119.914 0.025 0.000 2.760 153 V HA 0.418 4.541 4.120 0.005 0.000 0.309 153 V C -0.509 175.622 176.094 0.062 0.000 1.077 153 V CA -0.762 61.567 62.300 0.049 0.000 0.910 153 V CB 2.731 34.584 31.823 0.051 0.000 1.008 153 V HN -0.018 nan 8.190 nan 0.000 0.424 154 I N 4.351 124.979 120.570 0.096 0.000 2.378 154 I HA 0.510 4.683 4.170 0.005 0.000 0.291 154 I C -1.247 174.992 176.117 0.204 0.000 0.992 154 I CA -0.580 60.809 61.300 0.149 0.000 1.154 154 I CB 1.500 39.596 38.000 0.160 0.000 1.315 154 I HN 0.685 nan 8.210 nan 0.000 0.448 155 Y N 8.508 128.878 120.300 0.116 0.000 2.421 155 Y HA 0.700 5.253 4.550 0.005 0.000 0.339 155 Y C -1.310 174.703 175.900 0.188 0.000 0.996 155 Y CA -0.908 57.218 58.100 0.043 0.000 1.046 155 Y CB 1.467 39.928 38.460 0.002 0.000 1.226 155 Y HN 0.489 nan 8.280 nan 0.000 0.445 156 F N 1.493 121.169 119.950 -0.458 0.000 2.807 156 F HA 0.632 5.163 4.527 0.006 0.000 0.316 156 F C -1.893 173.690 175.800 -0.362 0.000 1.162 156 F CA -1.303 56.563 58.000 -0.223 0.000 0.910 156 F CB 1.121 40.083 39.000 -0.062 0.000 1.314 156 F HN 0.370 nan 8.300 nan 0.000 0.454 157 E N 0.374 120.599 120.200 0.041 0.000 2.212 157 E HA 0.650 5.004 4.350 0.005 0.000 0.270 157 E C -1.339 175.353 176.600 0.153 0.000 0.956 157 E CA -1.259 55.108 56.400 -0.055 0.000 0.825 157 E CB 1.961 31.620 29.700 -0.067 0.000 1.167 157 E HN 0.643 nan 8.360 nan 0.000 0.400 158 S N 2.093 117.823 115.700 0.050 0.000 2.653 158 S HA 0.331 4.804 4.470 0.005 0.000 0.268 158 S C -2.809 171.822 174.600 0.050 0.000 1.153 158 S CA -1.359 56.909 58.200 0.114 0.000 1.036 158 S CB 0.694 64.037 63.200 0.238 0.000 1.103 158 S HN 0.190 nan 8.310 nan 0.000 0.466 159 P HA 0.405 nan 4.420 nan 0.000 0.272 159 P C -1.052 176.227 177.300 -0.035 0.000 1.230 159 P CA -0.356 62.799 63.100 0.091 0.000 0.788 159 P CB 0.512 32.328 31.700 0.193 0.000 0.949 160 A N 1.519 124.369 122.820 0.051 0.000 2.306 160 A HA 0.354 4.677 4.320 0.005 0.000 0.314 160 A C 0.170 177.767 177.584 0.021 0.000 1.164 160 A CA -0.637 51.411 52.037 0.017 0.000 0.822 160 A CB -0.217 18.862 19.000 0.131 0.000 1.130 160 A HN 0.638 nan 8.150 nan 0.000 0.496 161 N N 2.476 121.164 118.700 -0.019 0.000 2.807 161 N HA 0.383 5.127 4.740 0.005 0.000 0.259 161 N C -2.079 173.539 175.510 0.180 0.000 1.149 161 N CA -1.244 51.879 53.050 0.121 0.000 1.042 161 N CB 0.735 39.334 38.487 0.186 0.000 1.367 161 N HN 0.367 nan 8.380 nan 0.000 0.516 162 P HA 0.158 nan 4.420 nan 0.000 0.453 162 P C -0.005 177.413 177.300 0.196 0.000 0.900 162 P CA 0.106 63.308 63.100 0.170 0.000 2.063 162 P CB 0.747 32.504 31.700 0.095 0.000 1.076 163 N N 0.443 119.245 118.700 0.170 0.000 2.314 163 N HA 0.182 4.925 4.740 0.005 0.000 0.200 163 N C 0.283 175.906 175.510 0.189 0.000 1.135 163 N CA 0.264 53.423 53.050 0.181 0.000 0.835 163 N CB -0.209 38.340 38.487 0.104 0.000 0.989 163 N HN -0.017 nan 8.380 nan 0.000 0.478 164 M N -0.638 119.116 119.600 0.257 0.000 2.872 164 M HA -0.212 4.271 4.480 0.005 0.000 0.200 164 M C 0.071 176.544 176.300 0.288 0.000 0.582 164 M CA 0.715 56.203 55.300 0.314 0.000 0.706 164 M CB -2.898 29.953 32.600 0.417 0.000 2.560 164 M HN 0.312 nan 8.290 nan 0.000 0.476 165 H N 0.783 119.905 119.070 0.085 0.000 2.848 165 H HA 0.458 5.017 4.556 0.005 0.000 0.341 165 H C -0.123 175.238 175.328 0.055 0.000 1.060 165 H CA 0.762 56.818 56.048 0.012 0.000 1.444 165 H CB 0.534 30.273 29.762 -0.038 0.000 1.446 165 H HN 0.436 nan 8.280 nan 0.000 0.583 166 M N 2.664 122.097 119.600 -0.277 0.000 2.602 166 M HA 0.511 4.995 4.480 0.005 0.000 0.312 166 M C -0.509 175.700 176.300 -0.151 0.000 1.181 166 M CA -0.915 54.329 55.300 -0.094 0.000 0.910 166 M CB 2.311 34.895 32.600 -0.026 0.000 1.723 166 M HN 0.612 nan 8.290 nan 0.000 0.459 167 A N 0.811 123.580 122.820 -0.085 0.000 2.374 167 A HA 0.514 4.837 4.320 0.005 0.000 0.317 167 A C -1.246 176.261 177.584 -0.127 0.000 1.094 167 A CA -0.623 51.293 52.037 -0.203 0.000 0.765 167 A CB 1.079 19.734 19.000 -0.575 0.000 1.268 167 A HN 0.745 nan 8.150 nan 0.000 0.438 168 D N 2.395 122.716 120.400 -0.131 0.000 2.402 168 D HA 0.219 4.862 4.640 0.005 0.000 0.235 168 D C 0.972 177.255 176.300 -0.028 0.000 1.226 168 D CA -0.020 53.942 54.000 -0.063 0.000 0.918 168 D CB 0.162 40.927 40.800 -0.059 0.000 1.043 168 D HN 0.428 nan 8.370 nan 0.000 0.506 169 I N 2.670 123.269 120.570 0.048 0.000 2.226 169 I HA -0.259 3.914 4.170 0.005 0.000 0.245 169 I C 2.329 178.499 176.117 0.088 0.000 1.100 169 I CA 0.941 62.329 61.300 0.147 0.000 1.374 169 I CB -0.014 38.081 38.000 0.159 0.000 1.057 169 I HN 0.412 nan 8.210 nan 0.000 0.413 170 A N 0.792 123.638 122.820 0.043 0.000 1.933 170 A HA -0.104 4.219 4.320 0.005 0.000 0.218 170 A C 2.417 180.015 177.584 0.023 0.000 1.175 170 A CA 1.782 53.836 52.037 0.029 0.000 0.628 170 A CB -1.325 17.683 19.000 0.012 0.000 0.814 170 A HN 0.464 nan 8.150 nan 0.000 0.444 171 G N -0.692 108.112 108.800 0.008 0.000 2.408 171 G HA2 -0.069 3.894 3.960 0.005 0.000 0.217 171 G HA3 -0.069 3.894 3.960 0.005 0.000 0.217 171 G C 1.477 176.380 174.900 0.005 0.000 1.150 171 G CA 1.218 46.316 45.100 -0.002 0.000 0.776 171 G HN 0.310 nan 8.290 nan 0.000 0.542 172 V N 1.374 121.293 119.914 0.008 0.000 2.379 172 V HA -0.036 4.087 4.120 0.005 0.000 0.245 172 V C 3.300 179.435 176.094 0.068 0.000 1.044 172 V CA 1.819 64.134 62.300 0.025 0.000 1.036 172 V CB -0.689 31.157 31.823 0.038 0.000 0.664 172 V HN 0.449 nan 8.190 nan 0.000 0.453 173 A N -0.100 122.768 122.820 0.080 0.000 1.940 173 A HA -0.280 4.043 4.320 0.005 0.000 0.219 173 A C 2.349 179.968 177.584 0.057 0.000 1.176 173 A CA 2.269 54.349 52.037 0.071 0.000 0.631 173 A CB -0.486 18.549 19.000 0.059 0.000 0.814 173 A HN 0.520 nan 8.150 nan 0.000 0.446 174 K N -0.359 120.068 120.400 0.046 0.000 2.057 174 K HA -0.066 4.257 4.320 0.005 0.000 0.206 174 K C 1.811 178.447 176.600 0.061 0.000 1.050 174 K CA 1.457 57.769 56.287 0.042 0.000 0.935 174 K CB -0.298 32.219 32.500 0.028 0.000 0.715 174 K HN 0.466 nan 8.250 nan 0.000 0.439 175 I N 1.230 121.844 120.570 0.072 0.000 2.264 175 I HA -0.260 3.913 4.170 0.005 0.000 0.248 175 I C 2.384 178.608 176.117 0.179 0.000 1.111 175 I CA 1.263 62.638 61.300 0.125 0.000 1.382 175 I CB -0.199 37.846 38.000 0.075 0.000 1.060 175 I HN 0.251 nan 8.210 nan 0.000 0.418 176 A N 0.217 123.104 122.820 0.113 0.000 1.968 176 A HA -0.149 4.174 4.320 0.005 0.000 0.217 176 A C 2.363 180.007 177.584 0.099 0.000 1.169 176 A CA 1.071 53.174 52.037 0.109 0.000 0.638 176 A CB -0.430 18.619 19.000 0.083 0.000 0.812 176 A HN 0.258 nan 8.150 nan 0.000 0.446 177 R N -0.232 120.311 120.500 0.073 0.000 2.080 177 R HA -0.153 4.191 4.340 0.005 0.000 0.236 177 R C 2.347 178.667 176.300 0.034 0.000 1.137 177 R CA 1.921 58.049 56.100 0.046 0.000 0.943 177 R CB -0.263 30.056 30.300 0.031 0.000 0.846 177 R HN 0.543 nan 8.270 nan 0.000 0.431 178 K N -0.638 119.781 120.400 0.030 0.000 2.044 178 K HA -0.238 4.085 4.320 0.005 0.000 0.210 178 K C 1.661 178.173 176.600 -0.145 0.000 1.049 178 K CA 2.147 58.396 56.287 -0.065 0.000 0.927 178 K CB -0.049 32.397 32.500 -0.089 0.000 0.713 178 K HN 0.354 nan 8.250 nan 0.000 0.443 179 H N -2.688 116.388 119.070 0.010 0.000 2.553 179 H HA 0.194 4.753 4.556 0.005 0.000 0.276 179 H C 0.909 176.244 175.328 0.012 0.000 0.979 179 H CA 0.859 56.913 56.048 0.010 0.000 1.268 179 H CB 1.233 31.001 29.762 0.010 0.000 1.450 179 H HN 0.515 nan 8.280 nan 0.000 0.527 180 G N -0.318 108.563 108.800 0.135 0.000 2.141 180 G HA2 -0.072 3.891 3.960 0.005 0.000 0.164 180 G HA3 -0.072 3.891 3.960 0.005 0.000 0.164 180 G C 0.155 175.100 174.900 0.075 0.000 1.009 180 G CA -0.073 45.076 45.100 0.082 0.000 0.677 180 G HN 0.627 nan 8.290 nan 0.000 0.508 181 A N -0.185 122.684 122.820 0.081 0.000 2.279 181 A HA 0.840 5.163 4.320 0.005 0.000 0.303 181 A C 0.559 178.176 177.584 0.055 0.000 1.108 181 A CA 0.394 52.466 52.037 0.059 0.000 0.830 181 A CB 0.793 19.822 19.000 0.048 0.000 1.106 181 A HN 0.667 nan 8.150 nan 0.000 0.493 182 T N 1.416 115.999 114.554 0.050 0.000 2.771 182 T HA 0.432 4.785 4.350 0.005 0.000 0.291 182 T C -0.258 174.471 174.700 0.049 0.000 0.954 182 T CA -0.087 62.041 62.100 0.046 0.000 1.045 182 T CB 0.618 69.512 68.868 0.044 0.000 0.917 182 T HN 0.378 nan 8.240 nan 0.000 0.484 183 V N 5.097 125.034 119.914 0.037 0.000 2.383 183 V HA 0.464 4.587 4.120 0.005 0.000 0.275 183 V C 0.123 176.182 176.094 -0.059 0.000 1.036 183 V CA -0.607 61.707 62.300 0.023 0.000 0.889 183 V CB 1.321 33.175 31.823 0.053 0.000 0.985 183 V HN 0.692 nan 8.190 nan 0.000 0.459 184 V N 6.699 126.537 119.914 -0.127 0.000 2.487 184 V HA 0.739 4.862 4.120 0.005 0.000 0.298 184 V C -0.653 175.079 176.094 -0.603 0.000 1.028 184 V CA -0.279 61.886 62.300 -0.225 0.000 0.860 184 V CB 1.977 33.787 31.823 -0.022 0.000 0.991 184 V HN 0.535 nan 8.190 nan 0.000 0.427 185 V N 5.457 125.016 119.914 -0.591 0.000 2.417 185 V HA 0.435 4.559 4.120 0.005 0.000 0.291 185 V C -0.207 175.539 176.094 -0.580 0.000 1.024 185 V CA -0.468 61.347 62.300 -0.808 0.000 0.861 185 V CB 1.592 33.008 31.823 -0.679 0.000 0.985 185 V HN 0.997 nan 8.190 nan 0.000 0.436 186 D N 3.803 123.829 120.400 -0.623 0.000 2.352 186 D HA 0.072 4.716 4.640 0.005 0.000 0.245 186 D C 0.442 176.534 176.300 -0.347 0.000 1.224 186 D CA 0.165 53.922 54.000 -0.406 0.000 0.879 186 D CB 0.654 41.283 40.800 -0.285 0.000 1.057 186 D HN 0.554 nan 8.370 nan 0.000 0.491 187 N N 2.227 120.674 118.700 -0.421 0.000 2.251 187 N HA 0.037 4.780 4.740 0.005 0.000 0.217 187 N C 1.019 176.435 175.510 -0.156 0.000 1.124 187 N CA -0.058 52.812 53.050 -0.300 0.000 0.843 187 N CB 0.383 38.685 38.487 -0.308 0.000 1.024 187 N HN 0.216 nan 8.380 nan 0.000 0.501 188 T N -0.157 114.337 114.554 -0.100 0.000 2.635 188 T HA -0.181 4.172 4.350 0.005 0.000 0.267 188 T C 1.046 175.999 174.700 0.422 0.000 1.040 188 T CA 1.471 63.690 62.100 0.197 0.000 1.156 188 T CB -0.364 68.602 68.868 0.163 0.000 0.863 188 T HN 0.271 nan 8.240 nan 0.000 0.430 189 Y N 0.533 120.909 120.300 0.126 0.000 2.181 189 Y HA -0.100 4.454 4.550 0.005 0.000 0.288 189 Y C 2.893 178.817 175.900 0.040 0.000 1.146 189 Y CA -0.438 57.767 58.100 0.175 0.000 1.164 189 Y CB -1.134 37.399 38.460 0.122 0.000 0.982 189 Y HN 0.313 nan 8.280 nan 0.000 0.515 190 C N -1.093 118.307 119.300 0.167 0.000 2.519 190 C HA 0.112 4.575 4.460 0.005 0.000 0.281 190 C C 1.079 176.077 174.990 0.013 0.000 1.331 190 C CA 0.967 59.999 59.018 0.023 0.000 1.725 190 C CB -1.219 26.536 27.740 0.025 0.000 2.079 190 C HN 0.778 nan 8.230 nan 0.000 0.496 191 T N -1.335 113.314 114.554 0.159 0.000 0.541 191 T HA -0.152 4.202 4.350 0.005 0.000 0.774 191 T C -1.751 173.072 174.700 0.205 0.000 0.992 191 T CA 0.263 62.500 62.100 0.228 0.000 4.077 191 T CB -1.557 67.393 68.868 0.136 0.000 2.303 191 T HN 0.204 nan 8.240 nan 0.000 0.398 192 P HA -0.084 nan 4.420 nan 0.000 0.223 192 P C 1.329 178.776 177.300 0.244 0.000 1.144 192 P CA 1.628 64.877 63.100 0.248 0.000 0.783 192 P CB -0.300 31.562 31.700 0.271 0.000 0.771 193 Y N 0.820 121.112 120.300 -0.014 0.000 2.224 193 Y HA -0.114 4.440 4.550 0.005 0.000 0.289 193 Y C 2.139 177.853 175.900 -0.310 0.000 1.146 193 Y CA 1.230 59.045 58.100 -0.474 0.000 1.182 193 Y CB -0.299 37.864 38.460 -0.495 0.000 0.983 193 Y HN -0.208 nan 8.280 nan 0.000 0.524 194 L N -0.492 120.603 121.223 -0.212 0.000 2.408 194 L HA 0.137 4.480 4.340 0.005 0.000 0.215 194 L C 0.151 176.925 176.870 -0.160 0.000 1.081 194 L CA 0.296 54.977 54.840 -0.266 0.000 0.840 194 L CB 0.327 42.274 42.059 -0.187 0.000 1.002 194 L HN 0.122 nan 8.230 nan 0.000 0.468 195 Q N 0.328 120.086 119.800 -0.069 0.000 2.352 195 Q HA 0.346 4.689 4.340 0.005 0.000 0.270 195 Q C -1.191 174.818 176.000 0.015 0.000 1.006 195 Q CA -0.554 55.229 55.803 -0.034 0.000 0.880 195 Q CB 2.019 30.742 28.738 -0.025 0.000 1.392 195 Q HN 0.095 nan 8.270 nan 0.000 0.401 196 R N 4.472 124.979 120.500 0.012 0.000 2.494 196 R HA 0.257 4.600 4.340 0.005 0.000 0.284 196 R C -2.135 174.175 176.300 0.017 0.000 1.525 196 R CA -1.656 54.465 56.100 0.035 0.000 1.460 196 R CB 1.219 31.547 30.300 0.047 0.000 1.134 196 R HN 0.442 nan 8.270 nan 0.000 0.592 197 P HA -0.180 nan 4.420 nan 0.000 0.218 197 P C 1.003 178.300 177.300 -0.004 0.000 1.146 197 P CA 1.162 64.256 63.100 -0.010 0.000 0.813 197 P CB 0.289 31.953 31.700 -0.062 0.000 0.778 198 L N -0.527 120.697 121.223 0.002 0.000 2.093 198 L HA -0.148 4.196 4.340 0.005 0.000 0.208 198 L C 2.190 179.067 176.870 0.011 0.000 1.085 198 L CA 1.468 56.312 54.840 0.006 0.000 0.755 198 L CB -0.890 41.177 42.059 0.013 0.000 0.904 198 L HN 0.051 nan 8.230 nan 0.000 0.435 199 E N 0.113 120.321 120.200 0.014 0.000 2.347 199 E HA -0.093 4.260 4.350 0.005 0.000 0.196 199 E C 1.778 178.384 176.600 0.010 0.000 1.008 199 E CA 0.622 57.029 56.400 0.012 0.000 0.852 199 E CB 0.117 29.825 29.700 0.014 0.000 0.783 199 E HN 0.525 nan 8.360 nan 0.000 0.505 200 L N -0.777 120.453 121.223 0.012 0.000 2.667 200 L HA 0.266 4.609 4.340 0.005 0.000 0.232 200 L C 1.251 178.135 176.870 0.022 0.000 1.138 200 L CA 0.264 55.113 54.840 0.015 0.000 0.921 200 L CB 0.513 42.583 42.059 0.018 0.000 1.180 200 L HN 0.244 nan 8.230 nan 0.000 0.487 201 G N -0.114 108.698 108.800 0.020 0.000 2.201 201 G HA2 -0.208 3.755 3.960 0.005 0.000 0.212 201 G HA3 -0.208 3.755 3.960 0.005 0.000 0.212 201 G C 0.458 175.373 174.900 0.025 0.000 0.994 201 G CA -0.153 44.962 45.100 0.024 0.000 0.644 201 G HN 0.420 nan 8.290 nan 0.000 0.508 202 A N 0.305 123.135 122.820 0.016 0.000 2.448 202 A HA 0.520 4.844 4.320 0.005 0.000 0.239 202 A C 1.185 178.766 177.584 -0.004 0.000 1.080 202 A CA 1.023 53.058 52.037 -0.004 0.000 0.779 202 A CB 0.281 19.249 19.000 -0.052 0.000 1.026 202 A HN 0.211 nan 8.150 nan 0.000 0.499 203 D N -0.217 120.179 120.400 -0.007 0.000 2.262 203 D HA 0.178 4.821 4.640 0.005 0.000 0.212 203 D C 0.023 176.321 176.300 -0.003 0.000 0.964 203 D CA 1.125 55.127 54.000 0.003 0.000 0.875 203 D CB 0.144 40.952 40.800 0.013 0.000 0.996 203 D HN 0.408 nan 8.370 nan 0.000 0.497 204 L N 0.362 121.570 121.223 -0.024 0.000 2.434 204 L HA 0.436 4.779 4.340 0.005 0.000 0.260 204 L C -1.015 175.813 176.870 -0.070 0.000 0.983 204 L CA -0.719 54.107 54.840 -0.022 0.000 0.820 204 L CB 3.511 45.570 42.059 0.001 0.000 1.361 204 L HN -0.334 nan 8.230 nan 0.000 0.410 205 V N 2.397 122.285 119.914 -0.045 0.000 2.656 205 V HA 0.687 4.810 4.120 0.005 0.000 0.307 205 V C -0.666 175.398 176.094 -0.049 0.000 1.051 205 V CA -0.555 61.689 62.300 -0.093 0.000 0.893 205 V CB 2.646 34.443 31.823 -0.043 0.000 0.999 205 V HN 0.491 nan 8.190 nan 0.000 0.426 206 V N 2.618 122.448 119.914 -0.140 0.000 2.960 206 V HA 0.752 4.875 4.120 0.005 0.000 0.315 206 V C -0.840 175.098 176.094 -0.260 0.000 1.087 206 V CA -0.499 61.760 62.300 -0.068 0.000 0.982 206 V CB 2.191 34.017 31.823 0.004 0.000 1.039 206 V HN 0.887 nan 8.190 nan 0.000 0.437 207 H N 1.071 120.147 119.070 0.010 0.000 2.806 207 H HA 0.465 5.024 4.556 0.005 0.000 0.367 207 H C -0.823 174.511 175.328 0.010 0.000 1.136 207 H CA -0.452 55.606 56.048 0.018 0.000 1.178 207 H CB 2.291 32.072 29.762 0.033 0.000 1.718 207 H HN 0.805 nan 8.280 nan 0.000 0.540 208 S N 1.574 117.338 115.700 0.106 0.000 2.485 208 S HA 0.267 4.740 4.470 0.005 0.000 0.312 208 S C 1.141 175.807 174.600 0.110 0.000 1.102 208 S CA -0.192 58.045 58.200 0.062 0.000 1.066 208 S CB -0.191 62.997 63.200 -0.020 0.000 1.102 208 S HN 0.725 nan 8.310 nan 0.000 0.519 209 A N 4.259 127.139 122.820 0.100 0.000 2.172 209 A HA 0.014 4.337 4.320 0.005 0.000 0.216 209 A C 2.046 179.658 177.584 0.047 0.000 1.154 209 A CA 1.538 53.617 52.037 0.070 0.000 0.701 209 A CB -0.831 18.191 19.000 0.038 0.000 0.789 209 A HN 0.751 nan 8.150 nan 0.000 0.465 210 T N 0.351 114.927 114.554 0.036 0.000 2.803 210 T HA -0.115 4.238 4.350 0.005 0.000 0.269 210 T C 1.616 176.312 174.700 -0.007 0.000 1.052 210 T CA 1.475 63.586 62.100 0.018 0.000 1.136 210 T CB -0.057 68.820 68.868 0.015 0.000 0.864 210 T HN 0.452 nan 8.240 nan 0.000 0.467 211 K N 0.661 121.052 120.400 -0.016 0.000 3.237 211 K HA 0.182 4.505 4.320 0.005 0.000 0.182 211 K C 1.743 178.279 176.600 -0.107 0.000 1.145 211 K CA 0.522 56.738 56.287 -0.119 0.000 1.470 211 K CB -1.101 31.325 32.500 -0.124 0.000 2.031 211 K HN 0.251 nan 8.250 nan 0.000 0.521 212 Y N 1.351 121.633 120.300 -0.029 0.000 2.274 212 Y HA -0.084 4.469 4.550 0.005 0.000 0.290 212 Y C 2.418 178.314 175.900 -0.007 0.000 1.145 212 Y CA 0.736 58.798 58.100 -0.063 0.000 1.203 212 Y CB -0.376 38.023 38.460 -0.101 0.000 0.984 212 Y HN 0.112 nan 8.280 nan 0.000 0.533 213 L N -1.111 120.207 121.223 0.159 0.000 2.017 213 L HA -0.259 4.084 4.340 0.005 0.000 0.208 213 L C 2.743 179.663 176.870 0.084 0.000 1.073 213 L CA 1.661 56.556 54.840 0.091 0.000 0.745 213 L CB -0.654 41.417 42.059 0.020 0.000 0.894 213 L HN 0.212 nan 8.230 nan 0.000 0.432 214 S N -0.640 115.106 115.700 0.078 0.000 2.355 214 S HA -0.124 4.349 4.470 0.005 0.000 0.222 214 S C 1.769 176.490 174.600 0.201 0.000 1.031 214 S CA 1.647 59.907 58.200 0.099 0.000 0.993 214 S CB -0.292 62.949 63.200 0.068 0.000 0.859 214 S HN 0.648 nan 8.310 nan 0.000 0.453 215 G N -0.191 108.676 108.800 0.112 0.000 2.267 215 G HA2 -0.273 3.690 3.960 0.005 0.000 0.257 215 G HA3 -0.273 3.690 3.960 0.005 0.000 0.257 215 G C 0.514 175.309 174.900 -0.176 0.000 0.998 215 G CA 0.900 46.005 45.100 0.008 0.000 0.620 215 G HN 0.707 nan 8.290 nan 0.000 0.529 216 H N -0.691 118.383 119.070 0.007 0.000 3.078 216 H HA 0.457 5.016 4.556 0.006 0.000 0.263 216 H C 1.817 177.139 175.328 -0.010 0.000 1.177 216 H CA 0.516 56.563 56.048 -0.002 0.000 1.128 216 H CB 0.722 30.479 29.762 -0.007 0.000 1.623 216 H HN 1.248 nan 8.280 nan 0.000 0.592 217 G N 1.834 110.679 108.800 0.076 0.000 2.179 217 G HA2 -0.338 3.625 3.960 0.005 0.000 0.257 217 G HA3 -0.338 3.625 3.960 0.005 0.000 0.257 217 G C 0.545 175.472 174.900 0.045 0.000 1.010 217 G CA 0.886 46.008 45.100 0.036 0.000 0.736 217 G HN 0.600 nan 8.290 nan 0.000 0.513 218 D N -0.719 119.715 120.400 0.057 0.000 2.398 218 D HA 0.290 4.933 4.640 0.005 0.000 0.210 218 D C 1.129 177.455 176.300 0.043 0.000 1.094 218 D CA 0.596 54.623 54.000 0.045 0.000 0.839 218 D CB -0.027 40.797 40.800 0.040 0.000 0.963 218 D HN 0.988 nan 8.370 nan 0.000 0.506 219 I N -4.003 116.589 120.570 0.037 0.000 3.095 219 I HA 0.636 4.809 4.170 0.005 0.000 0.310 219 I C -1.335 174.802 176.117 0.033 0.000 1.196 219 I CA -0.928 60.394 61.300 0.036 0.000 0.985 219 I CB 2.622 40.634 38.000 0.020 0.000 1.250 219 I HN -0.373 nan 8.210 nan 0.000 0.446 220 T N 2.803 117.378 114.554 0.036 0.000 2.792 220 T HA 0.876 5.229 4.350 0.005 0.000 0.280 220 T C -0.495 174.225 174.700 0.033 0.000 0.990 220 T CA -0.473 61.648 62.100 0.035 0.000 0.960 220 T CB 1.395 70.287 68.868 0.039 0.000 0.939 220 T HN 1.000 nan 8.240 nan 0.000 0.439 221 A N 2.098 124.937 122.820 0.031 0.000 2.608 221 A HA 0.944 5.267 4.320 0.005 0.000 0.292 221 A C -0.590 177.018 177.584 0.039 0.000 1.066 221 A CA -0.690 51.365 52.037 0.030 0.000 0.676 221 A CB 1.505 20.518 19.000 0.021 0.000 1.277 221 A HN 1.106 nan 8.150 nan 0.000 0.413 222 G N -0.100 108.725 108.800 0.042 0.000 2.660 222 G HA2 0.660 4.624 3.960 0.005 0.000 0.294 222 G HA3 0.660 4.624 3.960 0.005 0.000 0.294 222 G C -1.486 173.453 174.900 0.064 0.000 1.369 222 G CA -0.477 44.659 45.100 0.060 0.000 0.912 222 G HN 0.645 nan 8.290 nan 0.000 0.479 223 I N 0.557 121.188 120.570 0.102 0.000 2.686 223 I HA 0.439 4.612 4.170 0.005 0.000 0.295 223 I C -0.672 175.523 176.117 0.129 0.000 1.114 223 I CA -0.862 60.495 61.300 0.095 0.000 1.038 223 I CB 1.930 39.968 38.000 0.063 0.000 1.238 223 I HN 0.190 nan 8.210 nan 0.000 0.420 224 V N 5.936 125.905 119.914 0.092 0.000 2.495 224 V HA 0.600 4.724 4.120 0.005 0.000 0.298 224 V C -0.208 175.932 176.094 0.076 0.000 1.031 224 V CA -0.675 61.677 62.300 0.086 0.000 0.871 224 V CB 2.538 34.399 31.823 0.064 0.000 0.988 224 V HN 0.458 nan 8.190 nan 0.000 0.432 225 V N 3.311 123.273 119.914 0.079 0.000 2.656 225 V HA 1.035 5.158 4.120 0.005 0.000 0.307 225 V C 0.455 176.572 176.094 0.040 0.000 1.051 225 V CA 0.299 62.633 62.300 0.057 0.000 0.893 225 V CB 1.425 33.286 31.823 0.064 0.000 0.999 225 V HN 1.135 nan 8.190 nan 0.000 0.426 226 G N 2.122 110.941 108.800 0.031 0.000 2.435 226 G HA2 0.494 4.457 3.960 0.005 0.000 0.296 226 G HA3 0.494 4.457 3.960 0.005 0.000 0.296 226 G C -0.442 174.471 174.900 0.023 0.000 1.240 226 G CA 0.120 45.235 45.100 0.024 0.000 0.872 226 G HN 1.009 nan 8.290 nan 0.000 0.480 227 S N -0.477 115.236 115.700 0.022 0.000 2.584 227 S HA 0.218 4.691 4.470 0.005 0.000 0.270 227 S C 1.326 175.940 174.600 0.023 0.000 1.346 227 S CA 0.847 59.059 58.200 0.021 0.000 1.018 227 S CB 1.630 64.843 63.200 0.021 0.000 0.899 227 S HN 0.791 nan 8.310 nan 0.000 0.542 228 Q N 2.065 121.878 119.800 0.022 0.000 2.135 228 Q HA -0.075 4.269 4.340 0.005 0.000 0.204 228 Q C 2.094 178.108 176.000 0.024 0.000 0.981 228 Q CA 2.286 58.102 55.803 0.022 0.000 0.856 228 Q CB -0.880 27.869 28.738 0.018 0.000 0.902 228 Q HN 0.946 nan 8.270 nan 0.000 0.425 229 A N -0.528 122.307 122.820 0.024 0.000 1.898 229 A HA -0.007 4.316 4.320 0.005 0.000 0.214 229 A C 2.009 179.611 177.584 0.030 0.000 1.183 229 A CA 0.918 52.970 52.037 0.025 0.000 0.622 229 A CB -0.477 18.537 19.000 0.023 0.000 0.824 229 A HN 0.413 nan 8.150 nan 0.000 0.444 230 L N -0.553 120.689 121.223 0.031 0.000 2.072 230 L HA -0.112 4.231 4.340 0.005 0.000 0.205 230 L C 2.475 179.370 176.870 0.041 0.000 1.079 230 L CA 0.885 55.747 54.840 0.037 0.000 0.752 230 L CB -0.474 41.606 42.059 0.035 0.000 0.906 230 L HN 0.227 nan 8.230 nan 0.000 0.436 231 V N -0.364 119.573 119.914 0.037 0.000 2.427 231 V HA -0.251 3.872 4.120 0.005 0.000 0.248 231 V C 2.071 178.189 176.094 0.041 0.000 1.051 231 V CA 1.656 63.980 62.300 0.040 0.000 1.048 231 V CB -0.457 31.387 31.823 0.036 0.000 0.666 231 V HN 0.390 nan 8.190 nan 0.000 0.456 232 D N -0.140 120.282 120.400 0.037 0.000 2.123 232 D HA -0.190 4.454 4.640 0.005 0.000 0.196 232 D C 2.324 178.652 176.300 0.046 0.000 0.992 232 D CA 1.327 55.350 54.000 0.039 0.000 0.833 232 D CB -0.252 40.568 40.800 0.033 0.000 0.954 232 D HN 0.285 nan 8.370 nan 0.000 0.455 233 R N 0.120 120.648 120.500 0.046 0.000 2.081 233 R HA -0.048 4.296 4.340 0.005 0.000 0.235 233 R C 2.431 178.766 176.300 0.059 0.000 1.131 233 R CA 0.797 56.927 56.100 0.050 0.000 0.960 233 R CB -0.256 30.072 30.300 0.048 0.000 0.856 233 R HN 0.190 nan 8.270 nan 0.000 0.436 234 I N 0.167 120.773 120.570 0.061 0.000 2.394 234 I HA -0.260 3.913 4.170 0.005 0.000 0.251 234 I C 2.730 178.887 176.117 0.067 0.000 1.136 234 I CA 1.011 62.353 61.300 0.070 0.000 1.425 234 I CB -0.269 37.772 38.000 0.068 0.000 1.079 234 I HN 0.221 nan 8.210 nan 0.000 0.425 235 R N 0.879 121.415 120.500 0.059 0.000 2.066 235 R HA -0.159 4.185 4.340 0.005 0.000 0.232 235 R C 1.916 178.257 176.300 0.067 0.000 1.131 235 R CA 1.534 57.669 56.100 0.058 0.000 0.955 235 R CB -0.054 30.276 30.300 0.050 0.000 0.851 235 R HN 0.193 nan 8.270 nan 0.000 0.432 236 L N 0.455 121.719 121.223 0.069 0.000 2.591 236 L HA 0.147 4.491 4.340 0.005 0.000 0.228 236 L C 1.301 178.212 176.870 0.067 0.000 1.133 236 L CA 1.128 56.015 54.840 0.079 0.000 0.880 236 L CB 0.309 42.416 42.059 0.079 0.000 1.033 236 L HN 0.265 nan 8.230 nan 0.000 0.450 237 Q N -2.384 117.453 119.800 0.061 0.000 2.546 237 Q HA 0.207 4.550 4.340 0.005 0.000 0.203 237 Q C 1.957 177.986 176.000 0.049 0.000 0.740 237 Q CA 0.556 56.388 55.803 0.049 0.000 0.879 237 Q CB -0.360 28.409 28.738 0.051 0.000 1.265 237 Q HN 0.271 nan 8.270 nan 0.000 0.585 238 G N 1.832 110.679 108.800 0.078 0.000 2.459 238 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 238 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 238 G C 1.310 176.258 174.900 0.080 0.000 1.183 238 G CA 0.673 45.837 45.100 0.107 0.000 0.776 238 G HN 0.187 nan 8.290 nan 0.000 0.552 239 L N -0.336 120.930 121.223 0.072 0.000 2.068 239 L HA 0.125 4.468 4.340 0.005 0.000 0.204 239 L C 2.779 179.684 176.870 0.059 0.000 1.076 239 L CA 1.387 56.265 54.840 0.064 0.000 0.753 239 L CB -0.344 41.752 42.059 0.061 0.000 0.910 239 L HN 0.158 nan 8.230 nan 0.000 0.439 240 K N -0.190 120.249 120.400 0.065 0.000 2.025 240 K HA -0.172 4.151 4.320 0.005 0.000 0.207 240 K C 1.379 178.011 176.600 0.054 0.000 1.049 240 K CA 1.865 58.199 56.287 0.078 0.000 0.933 240 K CB 0.121 32.677 32.500 0.094 0.000 0.714 240 K HN 0.426 nan 8.250 nan 0.000 0.438 241 D N -1.020 119.395 120.400 0.025 0.000 2.431 241 D HA 0.066 4.709 4.640 0.005 0.000 0.227 241 D C 1.774 178.038 176.300 -0.059 0.000 1.030 241 D CA 0.516 54.510 54.000 -0.010 0.000 0.897 241 D CB 0.340 41.128 40.800 -0.020 0.000 1.058 241 D HN 0.163 nan 8.370 nan 0.000 0.500 242 M N -0.040 119.518 119.600 -0.070 0.000 2.514 242 M HA 0.025 4.508 4.480 0.005 0.000 0.258 242 M C 1.605 177.816 176.300 -0.149 0.000 1.159 242 M CA 0.880 56.070 55.300 -0.183 0.000 1.116 242 M CB 0.735 33.194 32.600 -0.236 0.000 1.333 242 M HN 0.019 nan 8.290 nan 0.000 0.487 243 T N -4.770 109.772 114.554 -0.021 0.000 2.989 243 T HA 0.268 4.621 4.350 0.005 0.000 0.250 243 T C 1.429 176.146 174.700 0.028 0.000 0.981 243 T CA 0.757 62.871 62.100 0.023 0.000 0.980 243 T CB 0.262 69.178 68.868 0.079 0.000 1.133 243 T HN 0.417 nan 8.240 nan 0.000 0.489 244 G N 2.038 110.859 108.800 0.035 0.000 2.225 244 G HA2 -0.067 3.896 3.960 0.005 0.000 0.267 244 G HA3 -0.067 3.896 3.960 0.005 0.000 0.267 244 G C 0.366 175.296 174.900 0.049 0.000 1.024 244 G CA 0.072 45.201 45.100 0.049 0.000 0.784 244 G HN 1.373 nan 8.290 nan 0.000 0.507 245 A N 0.136 122.984 122.820 0.046 0.000 3.091 245 A HA 0.637 4.961 4.320 0.005 0.000 0.264 245 A C 0.702 178.309 177.584 0.037 0.000 1.673 245 A CA -0.021 52.041 52.037 0.041 0.000 1.362 245 A CB 0.254 19.277 19.000 0.040 0.000 1.137 245 A HN 0.946 nan 8.150 nan 0.000 0.617 246 V N 2.541 122.476 119.914 0.035 0.000 2.498 246 V HA 0.169 4.292 4.120 0.005 0.000 0.279 246 V C 0.522 176.627 176.094 0.019 0.000 1.048 246 V CA -0.407 61.907 62.300 0.025 0.000 0.967 246 V CB 1.476 33.310 31.823 0.018 0.000 0.988 246 V HN 0.694 nan 8.190 nan 0.000 0.473 247 L N 4.117 125.349 121.223 0.015 0.000 2.305 247 L HA 0.352 4.695 4.340 0.005 0.000 0.281 247 L C 0.812 177.690 176.870 0.014 0.000 1.085 247 L CA 0.151 55.001 54.840 0.016 0.000 0.813 247 L CB 1.631 43.697 42.059 0.013 0.000 1.157 247 L HN 0.803 nan 8.230 nan 0.000 0.436 248 S N 5.927 121.642 115.700 0.026 0.000 2.537 248 S HA 0.116 4.589 4.470 0.005 0.000 0.286 248 S C -1.532 173.094 174.600 0.044 0.000 1.299 248 S CA -0.951 57.271 58.200 0.037 0.000 1.067 248 S CB 1.000 64.239 63.200 0.065 0.000 0.864 248 S HN 0.504 nan 8.310 nan 0.000 0.494 249 P HA -0.182 nan 4.420 nan 0.000 0.216 249 P C 1.463 178.787 177.300 0.040 0.000 1.153 249 P CA 1.181 64.302 63.100 0.036 0.000 0.858 249 P CB -0.150 31.580 31.700 0.049 0.000 0.789 250 H N 0.415 119.469 119.070 -0.027 0.000 2.319 250 H HA -0.172 4.387 4.556 0.005 0.000 0.297 250 H C 1.113 176.421 175.328 -0.033 0.000 1.097 250 H CA 2.183 58.211 56.048 -0.034 0.000 1.285 250 H CB -0.470 29.271 29.762 -0.034 0.000 1.368 250 H HN 0.022 nan 8.280 nan 0.000 0.495 251 D N 0.556 120.951 120.400 -0.009 0.000 2.178 251 D HA -0.040 4.603 4.640 0.005 0.000 0.202 251 D C 2.317 178.560 176.300 -0.094 0.000 0.974 251 D CA 1.180 55.138 54.000 -0.070 0.000 0.841 251 D CB -0.529 40.300 40.800 0.048 0.000 0.953 251 D HN 0.510 nan 8.370 nan 0.000 0.478 252 A N 0.907 123.691 122.820 -0.059 0.000 1.933 252 A HA -0.027 4.297 4.320 0.005 0.000 0.218 252 A C 2.276 179.803 177.584 -0.095 0.000 1.175 252 A CA 1.989 53.992 52.037 -0.058 0.000 0.628 252 A CB -0.594 18.385 19.000 -0.036 0.000 0.814 252 A HN 0.234 nan 8.150 nan 0.000 0.444 253 A N -0.318 122.423 122.820 -0.131 0.000 1.898 253 A HA 0.030 4.353 4.320 0.005 0.000 0.216 253 A C 2.142 179.617 177.584 -0.182 0.000 1.181 253 A CA 1.297 53.240 52.037 -0.157 0.000 0.620 253 A CB -0.535 18.367 19.000 -0.162 0.000 0.819 253 A HN 0.454 nan 8.150 nan 0.000 0.442 254 L N -1.013 120.069 121.223 -0.236 0.000 2.046 254 L HA -0.183 4.160 4.340 0.005 0.000 0.208 254 L C 2.574 179.365 176.870 -0.131 0.000 1.077 254 L CA 1.242 55.956 54.840 -0.210 0.000 0.747 254 L CB -0.459 41.455 42.059 -0.243 0.000 0.896 254 L HN 0.474 nan 8.230 nan 0.000 0.432 255 L N -0.424 120.739 121.223 -0.099 0.000 2.056 255 L HA -0.206 4.138 4.340 0.005 0.000 0.207 255 L C 2.450 179.284 176.870 -0.061 0.000 1.078 255 L CA 1.731 56.537 54.840 -0.056 0.000 0.749 255 L CB -0.347 41.688 42.059 -0.041 0.000 0.901 255 L HN 0.163 nan 8.230 nan 0.000 0.433 256 M N -1.220 118.330 119.600 -0.084 0.000 2.159 256 M HA -0.219 4.264 4.480 0.005 0.000 0.263 256 M C 2.440 178.683 176.300 -0.095 0.000 1.063 256 M CA 1.518 56.764 55.300 -0.090 0.000 1.110 256 M CB -0.405 32.127 32.600 -0.113 0.000 1.374 256 M HN 0.248 nan 8.290 nan 0.000 0.411 257 R N 0.315 120.747 120.500 -0.113 0.000 2.083 257 R HA -0.134 4.209 4.340 0.005 0.000 0.237 257 R C 2.245 178.495 176.300 -0.084 0.000 1.137 257 R CA 1.771 57.800 56.100 -0.119 0.000 0.951 257 R CB -0.532 29.673 30.300 -0.158 0.000 0.851 257 R HN 0.460 nan 8.270 nan 0.000 0.434 258 G N 0.582 109.350 108.800 -0.053 0.000 2.422 258 G HA2 -0.206 3.757 3.960 0.005 0.000 0.218 258 G HA3 -0.206 3.757 3.960 0.005 0.000 0.218 258 G C 1.419 176.357 174.900 0.063 0.000 1.140 258 G CA 0.529 45.664 45.100 0.058 0.000 0.775 258 G HN 0.276 nan 8.290 nan 0.000 0.545 259 I N 0.148 120.725 120.570 0.011 0.000 2.614 259 I HA -0.077 4.096 4.170 0.005 0.000 0.258 259 I C 2.523 178.639 176.117 -0.002 0.000 1.189 259 I CA 0.752 62.056 61.300 0.007 0.000 1.462 259 I CB 0.019 38.004 38.000 -0.026 0.000 1.092 259 I HN 0.104 nan 8.210 nan 0.000 0.442 260 K N 0.098 120.484 120.400 -0.023 0.000 2.362 260 K HA -0.095 4.228 4.320 0.005 0.000 0.200 260 K C 1.425 178.018 176.600 -0.013 0.000 1.046 260 K CA 1.649 57.914 56.287 -0.037 0.000 0.952 260 K CB -0.115 32.345 32.500 -0.066 0.000 0.753 260 K HN 0.434 nan 8.250 nan 0.000 0.466 261 T N -1.975 112.588 114.554 0.016 0.000 3.182 261 T HA 0.111 4.465 4.350 0.005 0.000 0.277 261 T C 1.305 176.000 174.700 -0.008 0.000 1.013 261 T CA -0.412 61.697 62.100 0.014 0.000 0.900 261 T CB 0.127 69.027 68.868 0.052 0.000 1.098 261 T HN -0.036 nan 8.240 nan 0.000 0.543 262 L N 3.396 124.615 121.223 -0.007 0.000 1.989 262 L HA -0.126 4.217 4.340 0.005 0.000 0.211 262 L C 2.303 179.023 176.870 -0.249 0.000 1.071 262 L CA 2.386 57.204 54.840 -0.036 0.000 0.749 262 L CB -0.851 41.236 42.059 0.046 0.000 0.890 262 L HN 0.495 nan 8.230 nan 0.000 0.431 263 N N -0.491 117.941 118.700 -0.447 0.000 2.166 263 N HA -0.218 4.525 4.740 0.005 0.000 0.186 263 N C 1.780 176.986 175.510 -0.507 0.000 1.019 263 N CA 1.728 54.138 53.050 -1.067 0.000 0.856 263 N CB -0.781 37.211 38.487 -0.825 0.000 0.993 263 N HN 0.310 nan 8.380 nan 0.000 0.426 264 L N 1.298 122.388 121.223 -0.222 0.000 2.017 264 L HA -0.000 4.343 4.340 0.005 0.000 0.208 264 L C 2.773 179.608 176.870 -0.059 0.000 1.073 264 L CA 1.366 56.148 54.840 -0.097 0.000 0.745 264 L CB -0.998 41.030 42.059 -0.052 0.000 0.894 264 L HN 0.173 nan 8.230 nan 0.000 0.432 265 R N -1.855 118.624 120.500 -0.034 0.000 2.075 265 R HA -0.127 4.216 4.340 0.005 0.000 0.232 265 R C 2.123 178.545 176.300 0.203 0.000 1.126 265 R CA 1.095 57.224 56.100 0.049 0.000 0.963 265 R CB -0.292 30.081 30.300 0.120 0.000 0.858 265 R HN 0.223 nan 8.270 nan 0.000 0.435 266 M N 0.921 120.586 119.600 0.109 0.000 2.117 266 M HA -0.135 4.348 4.480 0.005 0.000 0.262 266 M C 1.414 177.801 176.300 0.145 0.000 1.065 266 M CA 1.560 56.931 55.300 0.117 0.000 1.114 266 M CB -0.855 31.791 32.600 0.077 0.000 1.361 266 M HN -0.008 nan 8.290 nan 0.000 0.408 267 D N -0.329 120.139 120.400 0.113 0.000 2.116 267 D HA -0.191 4.453 4.640 0.005 0.000 0.193 267 D C 2.198 178.536 176.300 0.063 0.000 0.998 267 D CA 1.296 55.359 54.000 0.105 0.000 0.836 267 D CB -0.234 40.609 40.800 0.072 0.000 0.951 267 D HN 0.138 nan 8.370 nan 0.000 0.449 268 R N -0.254 120.260 120.500 0.024 0.000 2.073 268 R HA -0.040 4.303 4.340 0.005 0.000 0.229 268 R C 2.069 178.357 176.300 -0.020 0.000 1.120 268 R CA 1.326 57.408 56.100 -0.029 0.000 0.967 268 R CB -0.700 29.538 30.300 -0.103 0.000 0.862 268 R HN 0.350 nan 8.270 nan 0.000 0.436 269 H N -1.483 117.600 119.070 0.022 0.000 2.289 269 H HA -0.180 4.379 4.556 0.005 0.000 0.296 269 H C 2.108 177.469 175.328 0.054 0.000 1.091 269 H CA 2.243 58.322 56.048 0.051 0.000 1.274 269 H CB -0.322 29.497 29.762 0.096 0.000 1.364 269 H HN 0.202 nan 8.280 nan 0.000 0.490 270 C N 0.116 119.524 119.300 0.181 0.000 2.446 270 C HA -0.037 4.427 4.460 0.005 0.000 0.277 270 C C 3.062 178.129 174.990 0.129 0.000 1.275 270 C CA 0.756 59.864 59.018 0.151 0.000 1.727 270 C CB -1.044 26.754 27.740 0.097 0.000 2.010 270 C HN 0.698 nan 8.230 nan 0.000 0.486 271 A N 1.247 124.116 122.820 0.082 0.000 1.877 271 A HA -0.175 4.148 4.320 0.005 0.000 0.216 271 A C 1.900 179.505 177.584 0.036 0.000 1.186 271 A CA 1.949 54.020 52.037 0.055 0.000 0.620 271 A CB -0.633 18.386 19.000 0.031 0.000 0.822 271 A HN 0.608 nan 8.150 nan 0.000 0.443 272 N N 0.431 119.144 118.700 0.021 0.000 2.120 272 N HA -0.106 4.638 4.740 0.005 0.000 0.188 272 N C 1.826 177.332 175.510 -0.007 0.000 1.024 272 N CA 1.647 54.696 53.050 -0.002 0.000 0.852 272 N CB -0.545 37.930 38.487 -0.020 0.000 1.003 272 N HN 0.467 nan 8.380 nan 0.000 0.424 273 A N 0.525 123.350 122.820 0.010 0.000 1.930 273 A HA -0.119 4.204 4.320 0.005 0.000 0.217 273 A C 2.154 179.554 177.584 -0.306 0.000 1.175 273 A CA 1.044 53.005 52.037 -0.125 0.000 0.627 273 A CB -0.414 18.569 19.000 -0.030 0.000 0.815 273 A HN 0.128 nan 8.150 nan 0.000 0.443 274 Q N -0.006 119.772 119.800 -0.037 0.000 2.061 274 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 274 Q C 2.305 178.301 176.000 -0.007 0.000 0.984 274 Q CA 1.881 57.726 55.803 0.070 0.000 0.846 274 Q CB -0.731 28.105 28.738 0.164 0.000 0.902 274 Q HN 0.431 nan 8.270 nan 0.000 0.421 275 V N 0.915 120.827 119.914 -0.004 0.000 2.295 275 V HA -0.254 3.870 4.120 0.005 0.000 0.246 275 V C 2.539 178.633 176.094 -0.001 0.000 1.049 275 V CA 1.430 63.734 62.300 0.006 0.000 1.024 275 V CB -0.601 31.220 31.823 -0.003 0.000 0.648 275 V HN 0.304 nan 8.190 nan 0.000 0.447 276 L N -0.182 121.012 121.223 -0.048 0.000 2.083 276 L HA -0.191 4.153 4.340 0.005 0.000 0.209 276 L C 2.630 179.476 176.870 -0.040 0.000 1.083 276 L CA 1.656 56.473 54.840 -0.038 0.000 0.752 276 L CB -0.600 41.435 42.059 -0.041 0.000 0.899 276 L HN 0.401 nan 8.230 nan 0.000 0.433 277 A N -0.603 122.114 122.820 -0.172 0.000 1.968 277 A HA -0.192 4.131 4.320 0.005 0.000 0.217 277 A C 2.090 179.651 177.584 -0.038 0.000 1.169 277 A CA 1.317 53.243 52.037 -0.185 0.000 0.638 277 A CB -0.298 18.436 19.000 -0.444 0.000 0.812 277 A HN 0.431 nan 8.150 nan 0.000 0.446 278 E N -1.303 118.904 120.200 0.012 0.000 2.047 278 E HA -0.144 4.210 4.350 0.005 0.000 0.191 278 E C 1.718 178.337 176.600 0.031 0.000 0.987 278 E CA 1.155 57.577 56.400 0.037 0.000 0.799 278 E CB -0.266 29.468 29.700 0.056 0.000 0.752 278 E HN 0.665 nan 8.360 nan 0.000 0.449 279 F N 1.292 121.199 119.950 -0.072 0.000 2.065 279 F HA -0.264 4.267 4.527 0.005 0.000 0.298 279 F C 1.941 177.671 175.800 -0.117 0.000 1.112 279 F CA 1.150 59.102 58.000 -0.080 0.000 1.212 279 F CB -0.114 38.840 39.000 -0.077 0.000 0.975 279 F HN -0.000 nan 8.300 nan 0.000 0.476 280 L N 0.401 121.598 121.223 -0.044 0.000 2.131 280 L HA -0.132 4.212 4.340 0.005 0.000 0.210 280 L C 2.651 179.374 176.870 -0.245 0.000 1.092 280 L CA 1.809 56.508 54.840 -0.235 0.000 0.759 280 L CB -1.942 39.916 42.059 -0.336 0.000 0.903 280 L HN 0.293 nan 8.230 nan 0.000 0.435 281 A N -1.147 121.579 122.820 -0.157 0.000 1.969 281 A HA -0.146 4.177 4.320 0.005 0.000 0.218 281 A C 2.272 179.769 177.584 -0.144 0.000 1.169 281 A CA 0.921 52.892 52.037 -0.111 0.000 0.635 281 A CB -0.374 18.597 19.000 -0.048 0.000 0.810 281 A HN 0.345 nan 8.150 nan 0.000 0.445 282 R N -0.204 120.170 120.500 -0.210 0.000 2.325 282 R HA 0.087 4.431 4.340 0.005 0.000 0.214 282 R C -0.426 175.710 176.300 -0.273 0.000 0.961 282 R CA 0.204 56.171 56.100 -0.221 0.000 1.086 282 R CB 0.145 30.304 30.300 -0.234 0.000 1.037 282 R HN 0.506 nan 8.270 nan 0.000 0.493 283 Q N -0.304 119.322 119.800 -0.290 0.000 2.333 283 Q HA 0.214 4.557 4.340 0.005 0.000 0.267 283 Q C -2.034 173.871 176.000 -0.159 0.000 1.012 283 Q CA -2.147 53.489 55.803 -0.279 0.000 0.824 283 Q CB 1.892 30.401 28.738 -0.382 0.000 1.290 283 Q HN -0.150 nan 8.270 nan 0.000 0.449 284 P HA -0.255 nan 4.420 nan 0.000 0.219 284 P C 0.697 177.966 177.300 -0.051 0.000 1.158 284 P CA 1.775 64.833 63.100 -0.069 0.000 0.895 284 P CB 0.425 32.095 31.700 -0.049 0.000 0.792 285 Q N -1.554 118.218 119.800 -0.045 0.000 2.435 285 Q HA 0.035 4.379 4.340 0.005 0.000 0.207 285 Q C 0.196 176.188 176.000 -0.014 0.000 0.956 285 Q CA 0.367 56.159 55.803 -0.019 0.000 0.917 285 Q CB -0.249 28.490 28.738 0.003 0.000 0.997 285 Q HN 0.109 nan 8.270 nan 0.000 0.497 286 V N 2.001 121.893 119.914 -0.037 0.000 2.372 286 V HA 0.013 4.136 4.120 0.005 0.000 0.261 286 V C 1.121 177.204 176.094 -0.018 0.000 1.055 286 V CA -0.181 62.115 62.300 -0.006 0.000 0.930 286 V CB 0.962 32.749 31.823 -0.060 0.000 1.031 286 V HN 0.209 nan 8.190 nan 0.000 0.479 287 E N 5.440 125.635 120.200 -0.008 0.000 2.006 287 E HA -0.094 4.260 4.350 0.005 0.000 0.192 287 E C 0.529 177.107 176.600 -0.038 0.000 0.993 287 E CA 1.365 57.749 56.400 -0.026 0.000 0.808 287 E CB 0.143 29.825 29.700 -0.030 0.000 0.764 287 E HN 0.600 nan 8.360 nan 0.000 0.449 288 L N 0.824 122.019 121.223 -0.047 0.000 2.441 288 L HA 0.475 4.818 4.340 0.005 0.000 0.270 288 L C -1.311 175.493 176.870 -0.110 0.000 0.973 288 L CA -0.685 54.091 54.840 -0.107 0.000 0.842 288 L CB 1.359 43.318 42.059 -0.167 0.000 1.239 288 L HN 0.237 nan 8.230 nan 0.000 0.406 289 I N 3.556 124.092 120.570 -0.057 0.000 2.428 289 I HA 0.390 4.564 4.170 0.005 0.000 0.296 289 I C -0.886 175.288 176.117 0.094 0.000 0.985 289 I CA -0.297 61.030 61.300 0.046 0.000 1.260 289 I CB 0.912 38.960 38.000 0.080 0.000 1.389 289 I HN 0.738 nan 8.210 nan 0.000 0.484 290 H N 6.786 126.027 119.070 0.286 0.000 2.866 290 H HA 0.302 4.861 4.556 0.005 0.000 0.287 290 H C -1.749 173.854 175.328 0.459 0.000 1.106 290 H CA -0.509 55.782 56.048 0.405 0.000 1.396 290 H CB 1.130 31.100 29.762 0.347 0.000 1.469 290 H HN 0.548 nan 8.280 nan 0.000 0.500 291 Y N 4.169 124.683 120.300 0.357 0.000 2.386 291 Y HA 0.223 4.776 4.550 0.005 0.000 0.334 291 Y C -2.312 173.380 175.900 -0.347 0.000 1.002 291 Y CA -2.630 55.494 58.100 0.039 0.000 1.068 291 Y CB 2.179 40.678 38.460 0.065 0.000 1.203 291 Y HN 0.386 nan 8.280 nan 0.000 0.443 292 P HA -0.125 nan 4.420 nan 0.000 0.218 292 P C 1.247 178.132 177.300 -0.692 0.000 1.146 292 P CA 2.056 64.249 63.100 -1.512 0.000 0.813 292 P CB 0.233 31.274 31.700 -1.099 0.000 0.778 293 G N -1.363 106.952 108.800 -0.808 0.000 2.650 293 G HA2 -0.015 3.948 3.960 0.005 0.000 0.214 293 G HA3 -0.015 3.948 3.960 0.005 0.000 0.214 293 G C 0.370 175.361 174.900 0.152 0.000 1.136 293 G CA 0.081 45.064 45.100 -0.196 0.000 0.789 293 G HN 0.222 nan 8.290 nan 0.000 0.536 294 L N 0.383 121.705 121.223 0.166 0.000 2.307 294 L HA 0.461 4.804 4.340 0.005 0.000 0.282 294 L C 1.763 178.604 176.870 -0.048 0.000 1.051 294 L CA -0.715 54.194 54.840 0.115 0.000 0.804 294 L CB 1.759 43.925 42.059 0.177 0.000 1.197 294 L HN 0.050 nan 8.230 nan 0.000 0.431 295 A N 1.621 124.203 122.820 -0.395 0.000 2.032 295 A HA -0.186 4.137 4.320 0.005 0.000 0.221 295 A C 2.210 179.651 177.584 -0.240 0.000 1.165 295 A CA 1.979 53.567 52.037 -0.748 0.000 0.645 295 A CB -0.562 18.092 19.000 -0.576 0.000 0.807 295 A HN 0.870 nan 8.150 nan 0.000 0.453 296 S N -1.580 114.093 115.700 -0.046 0.000 2.555 296 S HA 0.050 4.524 4.470 0.005 0.000 0.230 296 S C 0.465 175.160 174.600 0.159 0.000 0.978 296 S CA -0.238 57.989 58.200 0.046 0.000 0.934 296 S CB -0.689 62.544 63.200 0.055 0.000 0.766 296 S HN 0.404 nan 8.310 nan 0.000 0.533 297 F N 3.932 123.925 119.950 0.072 0.000 2.541 297 F HA 0.293 4.823 4.527 0.005 0.000 0.378 297 F C -1.618 174.244 175.800 0.103 0.000 1.068 297 F CA -2.282 55.798 58.000 0.134 0.000 1.199 297 F CB 0.849 39.938 39.000 0.149 0.000 1.091 297 F HN 0.017 nan 8.300 nan 0.000 0.555 298 P HA -0.214 nan 4.420 nan 0.000 0.220 298 P C -0.059 177.077 177.300 -0.273 0.000 1.144 298 P CA 1.587 64.504 63.100 -0.306 0.000 0.800 298 P CB 0.109 31.592 31.700 -0.362 0.000 0.772 299 Q N -2.681 116.878 119.800 -0.401 0.000 2.182 299 Q HA 0.105 4.449 4.340 0.005 0.000 0.305 299 Q C 0.683 176.841 176.000 0.263 0.000 0.880 299 Q CA -0.523 55.229 55.803 -0.085 0.000 1.131 299 Q CB -0.065 28.556 28.738 -0.194 0.000 1.237 299 Q HN 0.104 nan 8.270 nan 0.000 0.447 300 Y N 1.555 122.004 120.300 0.249 0.000 2.062 300 Y HA -0.379 4.174 4.550 0.005 0.000 0.276 300 Y C 2.488 178.447 175.900 0.097 0.000 1.189 300 Y CA 2.692 60.936 58.100 0.239 0.000 1.130 300 Y CB -0.301 38.249 38.460 0.151 0.000 0.959 300 Y HN 0.315 nan 8.280 nan 0.000 0.499 301 T N -1.525 113.003 114.554 -0.043 0.000 2.904 301 T HA -0.175 4.178 4.350 0.005 0.000 0.267 301 T C 2.109 176.726 174.700 -0.139 0.000 1.059 301 T CA 1.307 63.307 62.100 -0.165 0.000 1.137 301 T CB -0.868 67.984 68.868 -0.026 0.000 0.879 301 T HN 0.466 nan 8.240 nan 0.000 0.467 302 L N 0.645 121.827 121.223 -0.068 0.000 2.056 302 L HA 0.056 4.399 4.340 0.005 0.000 0.207 302 L C 3.087 179.911 176.870 -0.076 0.000 1.078 302 L CA 1.477 56.281 54.840 -0.060 0.000 0.749 302 L CB -0.823 41.211 42.059 -0.042 0.000 0.901 302 L HN 0.421 nan 8.230 nan 0.000 0.433 303 A N -0.185 122.595 122.820 -0.066 0.000 1.883 303 A HA -0.255 4.068 4.320 0.005 0.000 0.217 303 A C 2.318 179.783 177.584 -0.200 0.000 1.186 303 A CA 1.597 53.560 52.037 -0.123 0.000 0.624 303 A CB -0.628 18.270 19.000 -0.170 0.000 0.822 303 A HN 0.374 nan 8.150 nan 0.000 0.444 304 R N -0.832 119.492 120.500 -0.295 0.000 2.127 304 R HA -0.192 4.151 4.340 0.005 0.000 0.238 304 R C 2.505 178.689 176.300 -0.193 0.000 1.134 304 R CA 1.777 57.694 56.100 -0.304 0.000 0.975 304 R CB -0.213 29.813 30.300 -0.456 0.000 0.865 304 R HN 0.845 nan 8.270 nan 0.000 0.447 305 Q N 0.490 120.195 119.800 -0.157 0.000 2.212 305 Q HA -0.145 4.198 4.340 0.005 0.000 0.199 305 Q C 1.453 177.400 176.000 -0.089 0.000 0.950 305 Q CA 1.158 56.896 55.803 -0.108 0.000 0.863 305 Q CB 0.333 29.019 28.738 -0.087 0.000 0.944 305 Q HN 0.497 nan 8.270 nan 0.000 0.465 306 Q N -0.756 118.992 119.800 -0.086 0.000 2.317 306 Q HA 0.265 4.608 4.340 0.005 0.000 0.220 306 Q C 0.031 175.982 176.000 -0.081 0.000 0.873 306 Q CA -0.046 55.718 55.803 -0.066 0.000 0.936 306 Q CB 0.564 29.281 28.738 -0.035 0.000 1.105 306 Q HN 0.202 nan 8.270 nan 0.000 0.520 307 M N 1.524 121.057 119.600 -0.111 0.000 2.253 307 M HA 0.296 4.779 4.480 0.005 0.000 0.314 307 M C 0.355 176.557 176.300 -0.163 0.000 1.019 307 M CA -0.527 54.693 55.300 -0.133 0.000 0.932 307 M CB 2.110 34.627 32.600 -0.139 0.000 1.606 307 M HN 0.111 nan 8.290 nan 0.000 0.430 308 S N 1.835 117.419 115.700 -0.194 0.000 2.419 308 S HA -0.054 4.419 4.470 0.005 0.000 0.233 308 S C 0.490 174.968 174.600 -0.203 0.000 1.016 308 S CA 0.787 58.856 58.200 -0.217 0.000 0.974 308 S CB -0.094 62.925 63.200 -0.302 0.000 0.786 308 S HN 0.805 nan 8.310 nan 0.000 0.492 309 Q N -0.125 119.554 119.800 -0.202 0.000 2.456 309 Q HA 0.376 4.719 4.340 0.005 0.000 0.284 309 Q C -2.670 173.229 176.000 -0.168 0.000 1.061 309 Q CA -2.244 53.465 55.803 -0.157 0.000 0.799 309 Q CB 1.915 30.580 28.738 -0.122 0.000 1.445 309 Q HN -0.012 nan 8.270 nan 0.000 0.411 310 P HA 0.029 nan 4.420 nan 0.000 0.233 310 P C 0.024 177.158 177.300 -0.277 0.000 1.167 310 P CA 0.996 63.900 63.100 -0.326 0.000 0.770 310 P CB 0.275 31.676 31.700 -0.499 0.000 0.837 311 G N -1.323 107.423 108.800 -0.089 0.000 2.541 311 G HA2 0.107 4.070 3.960 0.005 0.000 0.686 311 G HA3 0.107 4.070 3.960 0.005 0.000 0.686 311 G C 0.529 175.525 174.900 0.161 0.000 1.286 311 G CA -0.541 44.545 45.100 -0.023 0.000 0.894 311 G HN 0.178 nan 8.290 nan 0.000 0.575 312 G N -0.741 108.129 108.800 0.116 0.000 3.126 312 G HA2 0.450 4.413 3.960 0.005 0.000 0.224 312 G HA3 0.450 4.413 3.960 0.005 0.000 0.224 312 G C 0.707 175.761 174.900 0.257 0.000 1.142 312 G CA 0.396 45.640 45.100 0.239 0.000 0.759 312 G HN 0.545 nan 8.290 nan 0.000 0.550 313 M N 1.031 120.777 119.600 0.243 0.000 2.300 313 M HA 0.533 5.016 4.480 0.005 0.000 0.348 313 M C -0.839 175.652 176.300 0.319 0.000 1.151 313 M CA -0.657 54.766 55.300 0.204 0.000 1.046 313 M CB 1.680 34.324 32.600 0.072 0.000 1.647 313 M HN -0.164 nan 8.290 nan 0.000 0.451 314 I N 1.775 122.501 120.570 0.260 0.000 2.509 314 I HA 0.674 4.847 4.170 0.005 0.000 0.293 314 I C -0.332 175.969 176.117 0.308 0.000 1.020 314 I CA -0.769 60.705 61.300 0.289 0.000 1.088 314 I CB 2.230 40.323 38.000 0.154 0.000 1.267 314 I HN 0.777 nan 8.210 nan 0.000 0.430 315 A N 6.401 129.426 122.820 0.342 0.000 2.331 315 A HA 0.880 5.203 4.320 0.005 0.000 0.320 315 A C -0.882 176.887 177.584 0.308 0.000 1.138 315 A CA -0.403 51.794 52.037 0.267 0.000 0.790 315 A CB 0.741 19.885 19.000 0.239 0.000 1.206 315 A HN 0.665 nan 8.150 nan 0.000 0.470 316 F N -0.174 119.767 119.950 -0.014 0.000 2.679 316 F HA 0.882 5.413 4.527 0.005 0.000 0.341 316 F C -0.310 175.409 175.800 -0.134 0.000 1.095 316 F CA -0.989 56.960 58.000 -0.086 0.000 1.004 316 F CB 1.406 40.339 39.000 -0.111 0.000 1.388 316 F HN 0.442 nan 8.300 nan 0.000 0.505 317 E N 1.426 121.575 120.200 -0.086 0.000 2.244 317 E HA 0.355 4.709 4.350 0.005 0.000 0.260 317 E C -1.562 174.993 176.600 -0.075 0.000 0.884 317 E CA -0.938 55.351 56.400 -0.185 0.000 0.777 317 E CB 2.279 31.906 29.700 -0.122 0.000 1.197 317 E HN 0.378 nan 8.360 nan 0.000 0.416 318 L N 2.958 124.089 121.223 -0.153 0.000 2.452 318 L HA 0.147 4.490 4.340 0.005 0.000 0.267 318 L C 1.375 178.228 176.870 -0.028 0.000 1.188 318 L CA 0.705 55.513 54.840 -0.052 0.000 0.821 318 L CB 0.627 42.638 42.059 -0.081 0.000 1.102 318 L HN 0.579 nan 8.230 nan 0.000 0.470 319 K N 1.483 121.878 120.400 -0.007 0.000 2.116 319 K HA 0.006 4.329 4.320 0.005 0.000 0.203 319 K C 1.582 178.183 176.600 0.002 0.000 1.052 319 K CA 0.947 57.231 56.287 -0.006 0.000 0.952 319 K CB -0.123 32.374 32.500 -0.005 0.000 0.729 319 K HN 0.911 nan 8.250 nan 0.000 0.446 320 G N 0.637 109.444 108.800 0.012 0.000 2.653 320 G HA2 0.107 4.070 3.960 0.005 0.000 0.212 320 G HA3 0.107 4.070 3.960 0.005 0.000 0.212 320 G C 0.624 175.537 174.900 0.021 0.000 1.138 320 G CA 0.573 45.684 45.100 0.019 0.000 0.782 320 G HN 0.522 nan 8.290 nan 0.000 0.535 321 G N -0.149 108.664 108.800 0.022 0.000 2.584 321 G HA2 -0.280 3.683 3.960 0.005 0.000 0.229 321 G HA3 -0.280 3.683 3.960 0.005 0.000 0.229 321 G C 0.973 175.906 174.900 0.056 0.000 1.320 321 G CA -0.023 45.094 45.100 0.030 0.000 0.891 321 G HN 0.680 nan 8.290 nan 0.000 0.573 322 I N 1.035 121.630 120.570 0.041 0.000 2.236 322 I HA -0.110 4.064 4.170 0.005 0.000 0.249 322 I C 2.497 178.581 176.117 -0.055 0.000 1.102 322 I CA 3.076 64.373 61.300 -0.005 0.000 1.365 322 I CB -0.532 37.454 38.000 -0.023 0.000 1.051 322 I HN 0.801 nan 8.210 nan 0.000 0.420 323 G N -0.278 108.514 108.800 -0.014 0.000 2.394 323 G HA2 -0.147 3.816 3.960 0.005 0.000 0.215 323 G HA3 -0.147 3.816 3.960 0.005 0.000 0.215 323 G C 1.682 176.591 174.900 0.015 0.000 1.165 323 G CA 0.540 45.633 45.100 -0.012 0.000 0.784 323 G HN 0.549 nan 8.290 nan 0.000 0.535 324 A N 0.701 123.546 122.820 0.042 0.000 2.066 324 A HA 0.276 4.600 4.320 0.005 0.000 0.218 324 A C 2.539 180.203 177.584 0.132 0.000 1.157 324 A CA 1.757 53.840 52.037 0.077 0.000 0.670 324 A CB -0.625 18.413 19.000 0.062 0.000 0.804 324 A HN 0.435 nan 8.150 nan 0.000 0.453 325 G N -0.138 108.747 108.800 0.142 0.000 2.404 325 G HA2 -0.182 3.782 3.960 0.005 0.000 0.214 325 G HA3 -0.182 3.782 3.960 0.005 0.000 0.214 325 G C 1.699 176.695 174.900 0.160 0.000 1.189 325 G CA 0.748 46.024 45.100 0.295 0.000 0.789 325 G HN 0.529 nan 8.290 nan 0.000 0.533 326 R N -0.267 120.174 120.500 -0.098 0.000 2.139 326 R HA -0.002 4.341 4.340 0.005 0.000 0.243 326 R C 2.666 178.994 176.300 0.045 0.000 1.145 326 R CA 1.309 57.373 56.100 -0.059 0.000 0.976 326 R CB -0.211 30.037 30.300 -0.087 0.000 0.866 326 R HN 0.234 nan 8.270 nan 0.000 0.449 327 R N -0.701 119.850 120.500 0.085 0.000 2.093 327 R HA -0.055 4.288 4.340 0.005 0.000 0.224 327 R C 1.976 178.357 176.300 0.134 0.000 1.101 327 R CA 1.109 57.263 56.100 0.090 0.000 0.979 327 R CB -0.145 30.207 30.300 0.087 0.000 0.877 327 R HN 0.179 nan 8.270 nan 0.000 0.441 328 F N 0.752 120.733 119.950 0.053 0.000 2.113 328 F HA -0.206 4.324 4.527 0.005 0.000 0.297 328 F C 1.993 177.828 175.800 0.058 0.000 1.103 328 F CA 1.361 59.402 58.000 0.068 0.000 1.248 328 F CB -0.027 39.036 39.000 0.106 0.000 0.999 328 F HN -0.089 nan 8.300 nan 0.000 0.475 329 M N 0.699 120.385 119.600 0.142 0.000 2.108 329 M HA -0.219 4.264 4.480 0.005 0.000 0.261 329 M C 1.670 177.937 176.300 -0.056 0.000 1.066 329 M CA 1.397 56.711 55.300 0.024 0.000 1.107 329 M CB -1.554 31.136 32.600 0.150 0.000 1.356 329 M HN 0.226 nan 8.290 nan 0.000 0.406 330 N N 0.481 119.170 118.700 -0.018 0.000 2.459 330 N HA 0.006 4.749 4.740 0.005 0.000 0.181 330 N C 1.449 176.929 175.510 -0.050 0.000 1.046 330 N CA 1.084 54.120 53.050 -0.023 0.000 0.904 330 N CB -0.160 38.325 38.487 -0.005 0.000 0.964 330 N HN 0.349 nan 8.380 nan 0.000 0.444 331 A N 0.260 123.022 122.820 -0.096 0.000 2.218 331 A HA 0.181 4.504 4.320 0.005 0.000 0.209 331 A C 0.825 178.325 177.584 -0.141 0.000 1.168 331 A CA -0.184 51.790 52.037 -0.104 0.000 0.804 331 A CB -0.090 18.851 19.000 -0.100 0.000 0.834 331 A HN 0.135 nan 8.150 nan 0.000 0.482 332 L N 0.778 121.890 121.223 -0.185 0.000 2.418 332 L HA 0.075 4.418 4.340 0.005 0.000 0.274 332 L C 1.029 177.873 176.870 -0.043 0.000 1.135 332 L CA -0.514 54.239 54.840 -0.146 0.000 0.870 332 L CB 0.722 42.697 42.059 -0.139 0.000 1.154 332 L HN 0.287 nan 8.230 nan 0.000 0.462 333 Q N 2.691 122.480 119.800 -0.018 0.000 2.378 333 Q HA 0.174 4.517 4.340 0.005 0.000 0.216 333 Q C 1.253 177.262 176.000 0.015 0.000 0.892 333 Q CA 0.590 56.392 55.803 -0.002 0.000 0.931 333 Q CB 0.875 29.608 28.738 -0.008 0.000 1.086 333 Q HN 0.730 nan 8.270 nan 0.000 0.528 334 L N -1.560 119.692 121.223 0.048 0.000 2.614 334 L HA 0.273 4.616 4.340 0.005 0.000 0.185 334 L C -0.113 176.772 176.870 0.025 0.000 1.098 334 L CA 0.028 54.882 54.840 0.023 0.000 0.852 334 L CB 0.331 42.395 42.059 0.010 0.000 1.213 334 L HN -0.019 nan 8.230 nan 0.000 0.491 335 F N 1.394 121.321 119.950 -0.039 0.000 2.629 335 F HA -0.072 4.458 4.527 0.005 0.000 0.369 335 F C 0.821 176.607 175.800 -0.022 0.000 1.125 335 F CA 0.578 58.566 58.000 -0.020 0.000 1.330 335 F CB 0.377 39.371 39.000 -0.011 0.000 1.071 335 F HN -0.014 nan 8.300 nan 0.000 0.595 336 S N 3.382 119.164 115.700 0.136 0.000 2.509 336 S HA 0.530 5.004 4.470 0.005 0.000 0.297 336 S C -0.302 174.364 174.600 0.109 0.000 1.118 336 S CA -1.032 57.218 58.200 0.083 0.000 1.074 336 S CB 1.341 64.562 63.200 0.036 0.000 1.038 336 S HN 0.400 nan 8.310 nan 0.000 0.498 337 R N 1.778 122.325 120.500 0.078 0.000 2.288 337 R HA 0.608 4.951 4.340 0.005 0.000 0.330 337 R C -0.167 176.171 176.300 0.063 0.000 1.069 337 R CA -0.003 56.143 56.100 0.077 0.000 0.941 337 R CB 0.278 30.611 30.300 0.055 0.000 0.998 337 R HN 0.707 nan 8.270 nan 0.000 0.452 338 A N 1.910 124.774 122.820 0.072 0.000 2.583 338 A HA 0.383 4.706 4.320 0.005 0.000 0.292 338 A C -0.560 177.062 177.584 0.064 0.000 1.045 338 A CA -0.907 51.163 52.037 0.056 0.000 0.672 338 A CB 0.585 19.612 19.000 0.044 0.000 1.283 338 A HN 0.457 nan 8.150 nan 0.000 0.419 339 V N -0.336 119.611 119.914 0.056 0.000 3.336 339 V HA 0.896 5.019 4.120 0.005 0.000 0.304 339 V C 0.562 176.696 176.094 0.066 0.000 1.073 339 V CA 0.608 62.949 62.300 0.070 0.000 1.074 339 V CB 0.869 32.734 31.823 0.070 0.000 1.161 339 V HN 2.879 nan 8.190 nan 0.000 0.460 340 S N 0.112 115.861 115.700 0.081 0.000 4.055 340 S HA 0.059 4.532 4.470 0.005 0.000 0.663 340 S C -1.023 173.572 174.600 -0.009 0.000 1.078 340 S CA 0.467 58.692 58.200 0.041 0.000 1.223 340 S CB -1.111 62.099 63.200 0.017 0.000 0.379 340 S HN 2.614 nan 8.310 nan 0.000 1.117 341 L N -1.234 119.930 121.223 -0.098 0.000 2.999 341 L HA 0.829 5.172 4.340 0.005 0.000 0.274 341 L C 0.776 177.381 176.870 -0.441 0.000 1.044 341 L CA 0.128 54.832 54.840 -0.227 0.000 0.943 341 L CB 0.856 42.759 42.059 -0.260 0.000 1.522 341 L HN 2.281 nan 8.230 nan 0.000 0.400 342 G N -0.232 108.127 108.800 -0.736 0.000 2.160 342 G HA2 -0.216 3.747 3.960 0.005 0.000 0.251 342 G HA3 -0.216 3.747 3.960 0.005 0.000 0.251 342 G C -0.264 174.370 174.900 -0.444 0.000 1.008 342 G CA 0.588 44.942 45.100 -1.244 0.000 0.724 342 G HN 0.941 nan 8.290 nan 0.000 0.514 343 D N -1.200 119.079 120.400 -0.202 0.000 2.432 343 D HA 0.707 5.350 4.640 0.005 0.000 0.258 343 D C 1.576 177.880 176.300 0.006 0.000 1.146 343 D CA 0.430 54.382 54.000 -0.080 0.000 1.015 343 D CB 0.765 41.523 40.800 -0.071 0.000 1.107 343 D HN 0.262 nan 8.370 nan 0.000 0.529 344 A N 0.412 123.179 122.820 -0.087 0.000 1.970 344 A HA -0.038 4.286 4.320 0.005 0.000 0.216 344 A C 0.399 177.909 177.584 -0.124 0.000 1.170 344 A CA 0.738 52.695 52.037 -0.134 0.000 0.645 344 A CB -0.316 18.580 19.000 -0.173 0.000 0.816 344 A HN 0.536 nan 8.150 nan 0.000 0.447 345 E N 1.505 121.645 120.200 -0.099 0.000 2.229 345 E HA 0.337 4.690 4.350 0.005 0.000 0.283 345 E C -0.855 175.659 176.600 -0.143 0.000 1.030 345 E CA -0.393 55.934 56.400 -0.122 0.000 0.836 345 E CB 0.538 30.186 29.700 -0.087 0.000 1.068 345 E HN 0.144 nan 8.360 nan 0.000 0.401 346 S N 3.542 119.081 115.700 -0.268 0.000 2.549 346 S HA 0.226 4.700 4.470 0.005 0.000 0.286 346 S C 0.448 174.924 174.600 -0.206 0.000 1.314 346 S CA -0.344 57.625 58.200 -0.386 0.000 1.062 346 S CB 0.176 62.718 63.200 -1.096 0.000 0.865 346 S HN 0.368 nan 8.310 nan 0.000 0.498 347 L N 1.599 122.845 121.223 0.040 0.000 2.341 347 L HA 0.878 5.221 4.340 0.005 0.000 0.267 347 L C -0.127 176.964 176.870 0.369 0.000 1.009 347 L CA -0.982 53.963 54.840 0.175 0.000 0.819 347 L CB 1.861 43.971 42.059 0.085 0.000 1.323 347 L HN 0.707 nan 8.230 nan 0.000 0.425 348 A N 2.075 125.080 122.820 0.308 0.000 2.422 348 A HA 0.742 5.066 4.320 0.005 0.000 0.302 348 A C -1.230 176.456 177.584 0.170 0.000 1.041 348 A CA -0.475 51.716 52.037 0.257 0.000 0.708 348 A CB 2.004 21.145 19.000 0.235 0.000 1.257 348 A HN 0.731 nan 8.150 nan 0.000 0.414 349 Q N 1.109 120.994 119.800 0.140 0.000 2.389 349 Q HA 0.633 4.977 4.340 0.005 0.000 0.277 349 Q C -1.571 174.491 176.000 0.102 0.000 1.082 349 Q CA -0.752 55.122 55.803 0.118 0.000 0.810 349 Q CB 1.964 30.761 28.738 0.098 0.000 1.374 349 Q HN 0.672 nan 8.270 nan 0.000 0.422 350 H N 2.733 121.823 119.070 0.034 0.000 2.716 350 H HA 0.318 4.878 4.556 0.005 0.000 0.260 350 H C -2.349 172.984 175.328 0.007 0.000 1.280 350 H CA -2.201 53.852 56.048 0.009 0.000 1.506 350 H CB 1.537 31.310 29.762 0.017 0.000 1.514 350 H HN 0.549 nan 8.280 nan 0.000 0.502 351 P HA -0.185 nan 4.420 nan 0.000 0.216 351 P C 1.361 178.776 177.300 0.193 0.000 1.154 351 P CA 2.227 65.439 63.100 0.187 0.000 0.865 351 P CB 0.219 32.038 31.700 0.199 0.000 0.789 352 A N -0.354 122.638 122.820 0.286 0.000 1.978 352 A HA -0.162 4.161 4.320 0.005 0.000 0.220 352 A C 2.077 179.655 177.584 -0.010 0.000 1.170 352 A CA 2.258 54.367 52.037 0.120 0.000 0.636 352 A CB -1.234 17.852 19.000 0.145 0.000 0.810 352 A HN 0.377 nan 8.150 nan 0.000 0.448 353 S N -2.990 112.651 115.700 -0.098 0.000 2.578 353 S HA 0.532 5.005 4.470 0.005 0.000 0.231 353 S C 0.878 175.450 174.600 -0.047 0.000 0.994 353 S CA 0.177 58.302 58.200 -0.126 0.000 0.956 353 S CB 0.044 63.081 63.200 -0.272 0.000 0.870 353 S HN 0.444 nan 8.310 nan 0.000 0.494 354 M N 0.862 120.460 119.600 -0.003 0.000 2.762 354 M HA 0.173 4.657 4.480 0.005 0.000 0.172 354 M C 2.176 178.443 176.300 -0.054 0.000 2.103 354 M CA 0.752 56.047 55.300 -0.008 0.000 1.467 354 M CB -0.535 32.080 32.600 0.024 0.000 1.303 354 M HN 0.217 nan 8.290 nan 0.000 0.656 355 T N -1.392 113.102 114.554 -0.100 0.000 2.788 355 T HA -0.120 4.234 4.350 0.005 0.000 0.268 355 T C 1.138 175.563 174.700 -0.458 0.000 1.044 355 T CA 1.358 63.290 62.100 -0.281 0.000 1.139 355 T CB -0.479 68.169 68.868 -0.366 0.000 0.867 355 T HN 0.356 nan 8.240 nan 0.000 0.454 356 H N 0.815 119.790 119.070 -0.159 0.000 2.472 356 H HA 0.441 5.000 4.556 0.005 0.000 0.287 356 H C 1.704 176.966 175.328 -0.109 0.000 1.112 356 H CA 0.414 56.286 56.048 -0.294 0.000 1.021 356 H CB 0.315 29.815 29.762 -0.436 0.000 1.635 356 H HN 0.616 nan 8.280 nan 0.000 0.559 357 S N -1.483 114.234 115.700 0.028 0.000 2.501 357 S HA -0.032 4.441 4.470 0.005 0.000 0.220 357 S C 2.040 176.690 174.600 0.084 0.000 0.997 357 S CA 0.274 58.503 58.200 0.048 0.000 0.919 357 S CB 0.276 63.481 63.200 0.008 0.000 0.778 357 S HN 0.066 nan 8.310 nan 0.000 0.523 358 S N 0.434 116.206 115.700 0.120 0.000 2.419 358 S HA 0.133 4.607 4.470 0.005 0.000 0.233 358 S C 0.173 174.903 174.600 0.216 0.000 1.016 358 S CA 0.639 58.932 58.200 0.155 0.000 0.974 358 S CB -0.333 62.975 63.200 0.180 0.000 0.786 358 S HN 0.607 nan 8.310 nan 0.000 0.492 359 Y N 1.642 121.943 120.300 0.003 0.000 2.282 359 Y HA 0.337 4.890 4.550 0.005 0.000 0.335 359 Y C 1.226 177.125 175.900 -0.002 0.000 1.335 359 Y CA -1.125 56.972 58.100 -0.005 0.000 1.529 359 Y CB -0.034 38.418 38.460 -0.013 0.000 1.429 359 Y HN -0.001 nan 8.280 nan 0.000 0.563 360 T N -1.943 112.690 114.554 0.132 0.000 2.929 360 T HA 0.329 4.682 4.350 0.005 0.000 0.284 360 T C -2.182 172.575 174.700 0.095 0.000 1.014 360 T CA -2.231 59.914 62.100 0.074 0.000 1.051 360 T CB 1.696 70.577 68.868 0.022 0.000 1.028 360 T HN 0.251 nan 8.240 nan 0.000 0.485 361 P HA -0.041 nan 4.420 nan 0.000 0.218 361 P C 0.844 178.183 177.300 0.066 0.000 1.146 361 P CA 0.988 64.124 63.100 0.060 0.000 0.813 361 P CB 0.125 31.849 31.700 0.040 0.000 0.778 362 E N -1.210 119.030 120.200 0.066 0.000 2.340 362 E HA -0.032 4.322 4.350 0.005 0.000 0.194 362 E C 1.737 178.406 176.600 0.114 0.000 0.996 362 E CA 0.462 56.905 56.400 0.071 0.000 0.869 362 E CB -0.265 29.462 29.700 0.045 0.000 0.835 362 E HN 0.318 nan 8.360 nan 0.000 0.493 363 E N 0.137 120.419 120.200 0.136 0.000 2.158 363 E HA -0.004 4.349 4.350 0.005 0.000 0.191 363 E C 1.785 178.596 176.600 0.352 0.000 0.982 363 E CA 0.356 56.893 56.400 0.229 0.000 0.823 363 E CB 0.159 29.933 29.700 0.123 0.000 0.766 363 E HN 0.061 nan 8.360 nan 0.000 0.468 364 R N 0.353 120.987 120.500 0.224 0.000 2.081 364 R HA -0.105 4.239 4.340 0.005 0.000 0.235 364 R C 2.275 178.633 176.300 0.096 0.000 1.131 364 R CA 1.265 57.406 56.100 0.068 0.000 0.960 364 R CB -0.242 30.070 30.300 0.020 0.000 0.856 364 R HN 0.092 nan 8.270 nan 0.000 0.436 365 A N -0.040 122.847 122.820 0.112 0.000 2.015 365 A HA -0.210 4.114 4.320 0.005 0.000 0.219 365 A C 1.813 179.447 177.584 0.083 0.000 1.163 365 A CA 1.595 53.679 52.037 0.077 0.000 0.646 365 A CB -0.612 18.426 19.000 0.063 0.000 0.806 365 A HN 0.413 nan 8.150 nan 0.000 0.448 366 H N -2.166 116.939 119.070 0.058 0.000 2.421 366 H HA -0.116 4.443 4.556 0.005 0.000 0.298 366 H C 0.957 176.139 175.328 -0.243 0.000 1.087 366 H CA 1.847 57.855 56.048 -0.066 0.000 1.330 366 H CB -0.135 29.605 29.762 -0.038 0.000 1.388 366 H HN 0.569 nan 8.280 nan 0.000 0.526 367 Y N -1.205 119.018 120.300 -0.129 0.000 2.458 367 Y HA 0.267 4.820 4.550 0.005 0.000 0.256 367 Y C 1.707 177.476 175.900 -0.220 0.000 1.159 367 Y CA 0.317 58.266 58.100 -0.251 0.000 1.261 367 Y CB 0.656 38.916 38.460 -0.333 0.000 1.119 367 Y HN 0.361 nan 8.280 nan 0.000 0.524 368 G N 0.975 109.742 108.800 -0.055 0.000 2.132 368 G HA2 -0.274 3.690 3.960 0.005 0.000 0.228 368 G HA3 -0.274 3.690 3.960 0.005 0.000 0.228 368 G C -0.181 174.703 174.900 -0.028 0.000 1.000 368 G CA -0.164 44.904 45.100 -0.054 0.000 0.693 368 G HN 0.300 nan 8.290 nan 0.000 0.515 369 I N 2.137 122.685 120.570 -0.036 0.000 2.337 369 I HA 0.382 4.555 4.170 0.005 0.000 0.285 369 I C 1.042 177.145 176.117 -0.024 0.000 1.041 369 I CA -0.412 60.857 61.300 -0.051 0.000 1.199 369 I CB 1.430 39.349 38.000 -0.135 0.000 1.370 369 I HN 0.224 nan 8.210 nan 0.000 0.470 370 S N 4.331 120.020 115.700 -0.019 0.000 2.580 370 S HA 0.046 4.519 4.470 0.005 0.000 0.266 370 S C 1.321 175.920 174.600 -0.000 0.000 1.354 370 S CA -0.079 58.112 58.200 -0.015 0.000 1.008 370 S CB 0.809 63.990 63.200 -0.032 0.000 0.898 370 S HN 0.560 nan 8.310 nan 0.000 0.555 371 E N 2.479 122.692 120.200 0.021 0.000 2.158 371 E HA 0.024 4.378 4.350 0.005 0.000 0.191 371 E C 1.649 178.324 176.600 0.126 0.000 0.982 371 E CA 1.079 57.520 56.400 0.068 0.000 0.823 371 E CB -0.681 29.046 29.700 0.046 0.000 0.766 371 E HN 0.808 nan 8.360 nan 0.000 0.468 372 G N 1.079 109.894 108.800 0.026 0.000 3.371 372 G HA2 0.118 4.081 3.960 0.005 0.000 0.248 372 G HA3 0.118 4.081 3.960 0.005 0.000 0.248 372 G C 0.231 174.952 174.900 -0.298 0.000 1.161 372 G CA -0.417 44.667 45.100 -0.026 0.000 0.796 372 G HN 0.073 nan 8.290 nan 0.000 0.539 373 L N 1.857 122.885 121.223 -0.324 0.000 2.485 373 L HA 0.408 4.752 4.340 0.005 0.000 0.279 373 L C -0.302 176.130 176.870 -0.729 0.000 1.124 373 L CA -0.076 54.514 54.840 -0.415 0.000 0.888 373 L CB 0.730 42.666 42.059 -0.206 0.000 1.217 373 L HN -0.120 nan 8.230 nan 0.000 0.464 374 V N 6.115 125.517 119.914 -0.855 0.000 2.435 374 V HA 0.523 4.646 4.120 0.005 0.000 0.290 374 V C 0.242 176.066 176.094 -0.450 0.000 1.030 374 V CA -0.730 61.096 62.300 -0.789 0.000 0.881 374 V CB 1.420 32.606 31.823 -1.062 0.000 0.983 374 V HN 0.735 nan 8.190 nan 0.000 0.445 375 R N 4.084 124.498 120.500 -0.144 0.000 2.393 375 R HA 0.718 5.061 4.340 0.005 0.000 0.310 375 R C -1.545 174.845 176.300 0.150 0.000 0.968 375 R CA -0.655 55.475 56.100 0.051 0.000 0.867 375 R CB 1.260 31.611 30.300 0.085 0.000 1.124 375 R HN 0.691 nan 8.270 nan 0.000 0.450 376 L N 2.348 123.706 121.223 0.226 0.000 2.333 376 L HA 0.347 4.690 4.340 0.005 0.000 0.280 376 L C -0.198 176.826 176.870 0.258 0.000 1.004 376 L CA -0.656 54.362 54.840 0.297 0.000 0.820 376 L CB 2.080 44.336 42.059 0.328 0.000 1.247 376 L HN 0.550 nan 8.230 nan 0.000 0.416 377 S N 3.104 118.955 115.700 0.252 0.000 2.474 377 S HA 0.437 4.911 4.470 0.005 0.000 0.320 377 S C -0.374 174.337 174.600 0.185 0.000 1.067 377 S CA -0.608 57.682 58.200 0.150 0.000 1.127 377 S CB 0.534 63.747 63.200 0.023 0.000 0.971 377 S HN 0.300 nan 8.310 nan 0.000 0.472 378 V N 5.723 125.769 119.914 0.219 0.000 2.508 378 V HA 0.466 4.589 4.120 0.005 0.000 0.281 378 V C 1.442 177.622 176.094 0.143 0.000 1.041 378 V CA 0.135 62.528 62.300 0.156 0.000 1.016 378 V CB 0.565 32.486 31.823 0.165 0.000 0.984 378 V HN 0.913 nan 8.190 nan 0.000 0.478 379 G N 3.412 112.169 108.800 -0.072 0.000 2.630 379 G HA2 0.491 4.454 3.960 0.005 0.000 0.223 379 G HA3 0.491 4.454 3.960 0.005 0.000 0.223 379 G C 0.335 175.061 174.900 -0.289 0.000 1.434 379 G CA -0.777 44.241 45.100 -0.137 0.000 1.057 379 G HN 0.631 nan 8.290 nan 0.000 0.570 380 L N -0.118 120.915 121.223 -0.317 0.000 2.667 380 L HA 0.279 4.622 4.340 0.005 0.000 0.232 380 L C 0.403 177.162 176.870 -0.185 0.000 1.138 380 L CA -0.096 54.568 54.840 -0.292 0.000 0.921 380 L CB -0.116 41.761 42.059 -0.303 0.000 1.180 380 L HN 0.311 nan 8.230 nan 0.000 0.487 381 E N 0.554 120.648 120.200 -0.176 0.000 2.428 381 E HA -0.035 4.318 4.350 0.005 0.000 0.257 381 E C 0.140 176.673 176.600 -0.112 0.000 1.197 381 E CA -0.059 56.259 56.400 -0.137 0.000 0.974 381 E CB 0.343 29.950 29.700 -0.154 0.000 0.976 381 E HN -0.034 nan 8.360 nan 0.000 0.463 382 D N 0.963 121.310 120.400 -0.087 0.000 2.487 382 D HA -0.101 4.542 4.640 0.005 0.000 0.243 382 D C 0.904 177.161 176.300 -0.071 0.000 1.154 382 D CA 0.020 53.978 54.000 -0.070 0.000 0.876 382 D CB 0.586 41.352 40.800 -0.057 0.000 1.161 382 D HN 0.338 nan 8.370 nan 0.000 0.478 383 I N 4.142 124.673 120.570 -0.065 0.000 2.335 383 I HA -0.267 3.906 4.170 0.005 0.000 0.251 383 I C 1.433 177.504 176.117 -0.077 0.000 1.129 383 I CA 1.439 62.700 61.300 -0.066 0.000 1.402 383 I CB -0.099 37.868 38.000 -0.055 0.000 1.069 383 I HN 0.369 nan 8.210 nan 0.000 0.424 384 D N 0.688 121.046 120.400 -0.069 0.000 2.144 384 D HA -0.173 4.470 4.640 0.005 0.000 0.199 384 D C 1.769 178.025 176.300 -0.072 0.000 0.984 384 D CA 1.430 55.385 54.000 -0.074 0.000 0.834 384 D CB -0.347 40.421 40.800 -0.053 0.000 0.955 384 D HN 0.422 nan 8.370 nan 0.000 0.465 385 D N 0.166 120.531 120.400 -0.058 0.000 2.144 385 D HA -0.067 4.577 4.640 0.005 0.000 0.200 385 D C 2.334 178.615 176.300 -0.032 0.000 0.978 385 D CA 0.389 54.362 54.000 -0.046 0.000 0.833 385 D CB -0.164 40.607 40.800 -0.047 0.000 0.961 385 D HN 0.265 nan 8.370 nan 0.000 0.470 386 L N 0.107 121.313 121.223 -0.030 0.000 2.179 386 L HA -0.030 4.313 4.340 0.005 0.000 0.208 386 L C 2.514 179.399 176.870 0.024 0.000 1.096 386 L CA 0.281 55.156 54.840 0.059 0.000 0.779 386 L CB -0.248 41.843 42.059 0.054 0.000 0.922 386 L HN -0.020 nan 8.230 nan 0.000 0.443 387 L N 0.001 121.149 121.223 -0.126 0.000 1.989 387 L HA -0.230 4.113 4.340 0.005 0.000 0.211 387 L C 2.913 179.628 176.870 -0.260 0.000 1.071 387 L CA 1.470 56.104 54.840 -0.343 0.000 0.749 387 L CB -0.703 41.108 42.059 -0.414 0.000 0.890 387 L HN 0.247 nan 8.230 nan 0.000 0.431 388 A N -0.483 122.253 122.820 -0.140 0.000 1.940 388 A HA -0.304 4.019 4.320 0.005 0.000 0.219 388 A C 1.981 179.545 177.584 -0.033 0.000 1.176 388 A CA 2.256 54.249 52.037 -0.073 0.000 0.631 388 A CB -0.640 18.332 19.000 -0.046 0.000 0.814 388 A HN 0.482 nan 8.150 nan 0.000 0.446 389 D N -0.785 119.612 120.400 -0.006 0.000 2.149 389 D HA -0.071 4.573 4.640 0.005 0.000 0.201 389 D C 1.726 178.017 176.300 -0.016 0.000 0.972 389 D CA 1.329 55.340 54.000 0.019 0.000 0.835 389 D CB -0.038 40.829 40.800 0.111 0.000 0.966 389 D HN 0.147 nan 8.370 nan 0.000 0.476 390 V N 0.317 120.228 119.914 -0.005 0.000 2.719 390 V HA -0.112 4.011 4.120 0.005 0.000 0.252 390 V C 2.394 178.581 176.094 0.156 0.000 1.065 390 V CA 1.360 63.686 62.300 0.044 0.000 1.086 390 V CB -0.260 31.574 31.823 0.018 0.000 0.700 390 V HN 0.266 nan 8.190 nan 0.000 0.467 391 Q N -0.026 119.824 119.800 0.084 0.000 1.941 391 Q HA -0.249 4.094 4.340 0.005 0.000 0.201 391 Q C 2.432 178.511 176.000 0.132 0.000 0.982 391 Q CA 1.890 57.799 55.803 0.177 0.000 0.839 391 Q CB -0.412 28.396 28.738 0.116 0.000 0.904 391 Q HN 0.536 nan 8.270 nan 0.000 0.427 392 Q N 0.026 119.865 119.800 0.066 0.000 2.165 392 Q HA -0.288 4.055 4.340 0.005 0.000 0.215 392 Q C 1.667 177.693 176.000 0.044 0.000 1.010 392 Q CA 2.528 58.355 55.803 0.040 0.000 0.896 392 Q CB -0.463 28.280 28.738 0.008 0.000 0.956 392 Q HN 0.527 nan 8.270 nan 0.000 0.413 393 A N -0.362 122.473 122.820 0.026 0.000 2.123 393 A HA 0.070 4.393 4.320 0.005 0.000 0.214 393 A C 2.176 179.924 177.584 0.274 0.000 1.152 393 A CA 0.353 52.380 52.037 -0.018 0.000 0.728 393 A CB -0.197 18.536 19.000 -0.445 0.000 0.814 393 A HN 0.396 nan 8.150 nan 0.000 0.464 394 L N -0.978 120.448 121.223 0.339 0.000 2.131 394 L HA -0.092 4.252 4.340 0.005 0.000 0.206 394 L C 2.471 179.451 176.870 0.184 0.000 1.087 394 L CA 1.143 56.175 54.840 0.320 0.000 0.767 394 L CB -0.298 41.898 42.059 0.227 0.000 0.917 394 L HN 0.310 nan 8.230 nan 0.000 0.441 395 K N 0.249 120.730 120.400 0.135 0.000 2.001 395 K HA -0.223 4.100 4.320 0.005 0.000 0.214 395 K C 2.020 178.673 176.600 0.088 0.000 1.050 395 K CA 1.773 58.114 56.287 0.090 0.000 0.934 395 K CB -0.338 32.203 32.500 0.069 0.000 0.718 395 K HN 0.284 nan 8.250 nan 0.000 0.443 396 A N 0.292 123.166 122.820 0.090 0.000 2.234 396 A HA -0.145 4.178 4.320 0.005 0.000 0.216 396 A C 1.976 179.621 177.584 0.101 0.000 1.167 396 A CA 1.694 53.777 52.037 0.076 0.000 0.698 396 A CB -0.487 18.544 19.000 0.051 0.000 0.779 396 A HN 0.280 nan 8.150 nan 0.000 0.475 397 S N -1.275 114.512 115.700 0.145 0.000 2.481 397 S HA 0.358 4.831 4.470 0.005 0.000 0.231 397 S C 1.017 175.671 174.600 0.090 0.000 0.996 397 S CA 0.645 58.936 58.200 0.151 0.000 0.942 397 S CB -0.409 62.907 63.200 0.194 0.000 0.768 397 S HN 0.797 nan 8.310 nan 0.000 0.520 398 A N 0.000 122.861 122.820 0.069 0.000 2.254 398 A HA 0.000 4.323 4.320 0.005 0.000 0.244 398 A CA 0.000 52.065 52.037 0.046 0.000 0.836 398 A CB 0.000 19.022 19.000 0.036 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486