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 1t8p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.537 174.600 -0.105 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 K N 0.727 120.997 120.400 -0.216 0.000 2.211 3 K HA 0.061 4.420 4.320 0.064 0.000 0.203 3 K C -0.665 175.524 176.600 -0.685 0.000 1.050 3 K CA 1.199 57.181 56.287 -0.509 0.000 0.945 3 K CB -0.002 32.055 32.500 -0.739 0.000 0.732 3 K HN 0.698 nan 8.250 nan 0.000 0.451 4 Y N -1.344 118.990 120.300 0.057 0.000 2.553 4 Y HA 0.495 5.084 4.550 0.065 0.000 0.347 4 Y C -0.232 175.725 175.900 0.095 0.000 1.019 4 Y CA -1.238 56.909 58.100 0.079 0.000 1.032 4 Y CB 1.980 40.498 38.460 0.096 0.000 1.284 4 Y HN -0.305 nan 8.280 nan 0.000 0.466 5 K N 2.261 122.836 120.400 0.292 0.000 2.482 5 K HA 0.825 5.183 4.320 0.064 0.000 0.251 5 K C -2.125 174.639 176.600 0.274 0.000 0.936 5 K CA -0.701 55.731 56.287 0.243 0.000 0.791 5 K CB 1.937 34.565 32.500 0.213 0.000 1.213 5 K HN 0.824 nan 8.250 nan 0.000 0.428 6 L N 2.208 123.581 121.223 0.249 0.000 2.388 6 L HA 0.798 5.176 4.340 0.064 0.000 0.264 6 L C -1.320 175.670 176.870 0.199 0.000 0.998 6 L CA -1.047 53.944 54.840 0.251 0.000 0.817 6 L CB 1.576 43.775 42.059 0.234 0.000 1.338 6 L HN 0.634 nan 8.230 nan 0.000 0.414 7 I N 4.461 125.148 120.570 0.196 0.000 2.493 7 I HA 0.544 4.752 4.170 0.064 0.000 0.298 7 I C -0.267 175.852 176.117 0.003 0.000 0.998 7 I CA -0.389 60.955 61.300 0.073 0.000 1.137 7 I CB 1.811 39.834 38.000 0.039 0.000 1.310 7 I HN 0.817 nan 8.210 nan 0.000 0.445 8 M N 7.162 126.746 119.600 -0.028 0.000 2.569 8 M HA 0.695 5.214 4.480 0.064 0.000 0.279 8 M C -2.140 174.124 176.300 -0.059 0.000 1.253 8 M CA -0.530 54.742 55.300 -0.047 0.000 0.867 8 M CB 2.866 35.446 32.600 -0.033 0.000 1.727 8 M HN 0.430 nan 8.290 nan 0.000 0.467 9 L N 0.424 121.599 121.223 -0.079 0.000 2.999 9 L HA 0.679 5.058 4.340 0.064 0.000 0.274 9 L C -2.134 174.659 176.870 -0.128 0.000 1.044 9 L CA -0.793 53.996 54.840 -0.085 0.000 0.943 9 L CB 1.551 43.560 42.059 -0.083 0.000 1.522 9 L HN 0.980 nan 8.230 nan 0.000 0.400 10 R N -0.339 120.063 120.500 -0.162 0.000 2.686 10 R HA 0.653 5.032 4.340 0.064 0.000 0.286 10 R C -0.508 175.609 176.300 -0.306 0.000 0.969 10 R CA -0.718 55.209 56.100 -0.287 0.000 0.898 10 R CB 1.430 31.552 30.300 -0.298 0.000 1.183 10 R HN 0.846 nan 8.270 nan 0.000 0.456 11 H N 0.318 119.298 119.070 -0.150 0.000 2.801 11 H HA 0.306 4.901 4.556 0.064 0.000 0.377 11 H C 0.381 175.673 175.328 -0.060 0.000 1.304 11 H CA 0.007 55.989 56.048 -0.111 0.000 1.451 11 H CB 0.186 29.867 29.762 -0.135 0.000 1.474 11 H HN 0.863 nan 8.280 nan 0.000 0.620 12 G N 0.865 109.745 108.800 0.134 0.000 2.370 12 G HA2 0.165 4.163 3.960 0.064 0.000 0.272 12 G HA3 0.165 4.163 3.960 0.064 0.000 0.272 12 G C -0.353 174.674 174.900 0.211 0.000 1.208 12 G CA -0.756 44.398 45.100 0.090 0.000 0.856 12 G HN 0.625 nan 8.290 nan 0.000 0.500 13 E N 0.616 120.902 120.200 0.142 0.000 2.425 13 E HA 0.235 4.623 4.350 0.064 0.000 0.258 13 E C 0.946 177.609 176.600 0.105 0.000 1.151 13 E CA 0.303 56.805 56.400 0.170 0.000 0.958 13 E CB 1.214 30.983 29.700 0.115 0.000 0.968 13 E HN 0.493 nan 8.360 nan 0.000 0.451 14 G N -0.356 108.497 108.800 0.088 0.000 3.039 14 G HA2 0.399 4.397 3.960 0.064 0.000 0.159 14 G HA3 0.399 4.397 3.960 0.064 0.000 0.159 14 G C 0.717 175.656 174.900 0.066 0.000 1.284 14 G CA 0.222 45.350 45.100 0.047 0.000 0.996 14 G HN 0.458 nan 8.290 nan 0.000 0.592 15 A N -1.239 121.622 122.820 0.069 0.000 1.902 15 A HA -0.010 4.349 4.320 0.064 0.000 0.217 15 A C 2.105 179.817 177.584 0.213 0.000 1.181 15 A CA 1.678 53.785 52.037 0.116 0.000 0.623 15 A CB -0.756 18.314 19.000 0.116 0.000 0.818 15 A HN 0.571 nan 8.150 nan 0.000 0.443 16 W N 0.347 121.622 121.300 -0.042 0.000 2.358 16 W HA -0.134 4.562 4.660 0.061 0.000 0.303 16 W C 2.163 178.612 176.519 -0.118 0.000 1.208 16 W CA 1.283 58.584 57.345 -0.072 0.000 1.274 16 W CB -1.014 28.403 29.460 -0.072 0.000 1.138 16 W HN 0.528 nan 8.180 nan 0.000 0.515 17 N N 0.233 119.016 118.700 0.139 0.000 2.104 17 N HA -0.194 4.585 4.740 0.064 0.000 0.190 17 N C 1.666 177.143 175.510 -0.055 0.000 1.024 17 N CA 1.941 54.983 53.050 -0.013 0.000 0.853 17 N CB -0.211 38.296 38.487 0.032 0.000 1.008 17 N HN 0.042 nan 8.380 nan 0.000 0.424 18 K N 0.129 120.527 120.400 -0.004 0.000 2.063 18 K HA -0.115 4.243 4.320 0.064 0.000 0.208 18 K C 1.151 177.722 176.600 -0.049 0.000 1.048 18 K CA 1.378 57.654 56.287 -0.018 0.000 0.928 18 K CB -0.106 32.399 32.500 0.009 0.000 0.713 18 K HN 0.413 nan 8.250 nan 0.000 0.442 19 E N 0.770 120.936 120.200 -0.058 0.000 2.463 19 E HA 0.012 4.400 4.350 0.064 0.000 0.191 19 E C -0.383 176.116 176.600 -0.168 0.000 1.083 19 E CA -0.214 56.125 56.400 -0.101 0.000 0.872 19 E CB -0.084 29.549 29.700 -0.111 0.000 0.966 19 E HN 0.212 nan 8.360 nan 0.000 0.491 20 N N 1.508 120.093 118.700 -0.193 0.000 2.735 20 N HA -0.182 4.597 4.740 0.064 0.000 0.248 20 N C -0.857 174.394 175.510 -0.432 0.000 1.083 20 N CA 0.794 53.667 53.050 -0.295 0.000 0.703 20 N CB -0.540 37.824 38.487 -0.205 0.000 1.005 20 N HN 0.256 nan 8.380 nan 0.000 0.550 21 R N -0.442 119.793 120.500 -0.442 0.000 2.732 21 R HA 0.491 4.870 4.340 0.064 0.000 0.278 21 R C -0.486 175.556 176.300 -0.431 0.000 0.976 21 R CA -0.538 55.261 56.100 -0.502 0.000 0.963 21 R CB 0.791 30.650 30.300 -0.735 0.000 1.150 21 R HN -0.068 nan 8.270 nan 0.000 0.478 22 F N 0.733 120.603 119.950 -0.133 0.000 2.361 22 F HA 0.207 4.778 4.527 0.073 0.000 0.364 22 F C 1.352 177.338 175.800 0.310 0.000 1.120 22 F CA -0.913 57.059 58.000 -0.047 0.000 1.102 22 F CB 1.109 39.809 39.000 -0.500 0.000 1.183 22 F HN 0.654 nan 8.300 nan 0.000 0.476 23 C N 1.933 121.576 119.300 0.570 0.000 2.429 23 C HA -0.100 4.399 4.460 0.064 0.000 0.277 23 C C 2.392 177.505 174.990 0.205 0.000 1.262 23 C CA 1.554 60.759 59.018 0.312 0.000 1.733 23 C CB -0.889 26.876 27.740 0.042 0.000 2.010 23 C HN 1.083 nan 8.230 nan 0.000 0.483 24 S N -1.287 114.591 115.700 0.295 0.000 4.054 24 S HA -0.336 4.173 4.470 0.064 0.000 0.618 24 S C 0.408 175.129 174.600 0.201 0.000 2.026 24 S CA 1.830 60.208 58.200 0.297 0.000 4.205 24 S CB -1.783 61.567 63.200 0.249 0.000 0.233 24 S HN 0.749 nan 8.310 nan 0.000 0.612 25 W N 2.712 123.855 121.300 -0.261 0.000 3.256 25 W HA 0.391 5.082 4.660 0.050 0.000 0.269 25 W C 0.558 176.949 176.519 -0.214 0.000 1.310 25 W CA 0.077 57.249 57.345 -0.288 0.000 1.673 25 W CB -0.928 28.250 29.460 -0.470 0.000 1.115 25 W HN 0.356 nan 8.180 nan 0.000 0.686 26 V N 1.725 121.632 119.914 -0.011 0.000 2.529 26 V HA -0.122 4.037 4.120 0.064 0.000 0.292 26 V C 0.456 176.480 176.094 -0.116 0.000 1.028 26 V CA -0.012 62.242 62.300 -0.077 0.000 1.074 26 V CB 0.626 32.287 31.823 -0.269 0.000 0.958 26 V HN -0.151 nan 8.190 nan 0.000 0.481 27 D N 4.420 124.774 120.400 -0.077 0.000 2.801 27 D HA 0.112 4.791 4.640 0.064 0.000 0.232 27 D C 0.480 176.699 176.300 -0.135 0.000 1.128 27 D CA 0.022 53.959 54.000 -0.104 0.000 1.003 27 D CB -0.050 40.705 40.800 -0.075 0.000 1.110 27 D HN 0.639 nan 8.370 nan 0.000 0.477 28 Q N 1.375 121.058 119.800 -0.196 0.000 2.327 28 Q HA 0.221 4.600 4.340 0.064 0.000 0.254 28 Q C 0.244 176.136 176.000 -0.180 0.000 0.952 28 Q CA -0.207 55.465 55.803 -0.220 0.000 0.884 28 Q CB 1.447 29.982 28.738 -0.338 0.000 1.224 28 Q HN 0.224 nan 8.270 nan 0.000 0.422 29 K N 1.588 121.896 120.400 -0.152 0.000 2.126 29 K HA 0.295 4.654 4.320 0.064 0.000 0.257 29 K C -0.283 176.225 176.600 -0.155 0.000 1.007 29 K CA -0.542 55.659 56.287 -0.143 0.000 0.928 29 K CB 0.620 33.040 32.500 -0.134 0.000 1.013 29 K HN 0.390 nan 8.250 nan 0.000 0.473 30 L N 2.799 123.925 121.223 -0.161 0.000 2.485 30 L HA -0.040 4.339 4.340 0.064 0.000 0.275 30 L C 0.736 177.544 176.870 -0.104 0.000 1.207 30 L CA -0.301 54.462 54.840 -0.128 0.000 0.855 30 L CB -0.132 41.859 42.059 -0.113 0.000 1.114 30 L HN 0.751 nan 8.230 nan 0.000 0.485 31 N N 0.512 119.172 118.700 -0.067 0.000 2.431 31 N HA 0.186 4.964 4.740 0.064 0.000 0.289 31 N C 0.658 176.144 175.510 -0.040 0.000 1.277 31 N CA -0.593 52.427 53.050 -0.050 0.000 0.972 31 N CB 0.117 38.587 38.487 -0.028 0.000 1.143 31 N HN 0.452 nan 8.380 nan 0.000 0.578 32 S N -0.702 114.981 115.700 -0.029 0.000 2.353 32 S HA -0.241 4.268 4.470 0.064 0.000 0.222 32 S C 1.458 176.050 174.600 -0.014 0.000 1.035 32 S CA 1.487 59.675 58.200 -0.021 0.000 1.025 32 S CB -0.564 62.628 63.200 -0.014 0.000 0.902 32 S HN 0.761 nan 8.310 nan 0.000 0.440 33 E N 0.950 121.146 120.200 -0.008 0.000 2.058 33 E HA -0.152 4.236 4.350 0.064 0.000 0.194 33 E C 2.257 178.856 176.600 -0.000 0.000 0.997 33 E CA 1.209 57.607 56.400 -0.003 0.000 0.801 33 E CB -0.535 29.166 29.700 0.001 0.000 0.746 33 E HN 0.524 nan 8.360 nan 0.000 0.450 34 G N 0.655 109.456 108.800 0.001 0.000 2.432 34 G HA2 -0.243 3.756 3.960 0.064 0.000 0.219 34 G HA3 -0.243 3.756 3.960 0.064 0.000 0.219 34 G C 1.539 176.440 174.900 0.001 0.000 1.135 34 G CA 0.833 45.940 45.100 0.011 0.000 0.767 34 G HN 0.216 nan 8.290 nan 0.000 0.550 35 M N 0.432 120.024 119.600 -0.014 0.000 2.319 35 M HA 0.085 4.604 4.480 0.064 0.000 0.265 35 M C 2.880 179.182 176.300 0.002 0.000 1.068 35 M CA 1.487 56.780 55.300 -0.012 0.000 1.118 35 M CB -0.247 32.337 32.600 -0.028 0.000 1.395 35 M HN 0.434 nan 8.290 nan 0.000 0.435 36 E N 1.086 121.287 120.200 0.001 0.000 2.107 36 E HA -0.170 4.219 4.350 0.064 0.000 0.191 36 E C 1.633 178.237 176.600 0.007 0.000 0.982 36 E CA 1.374 57.777 56.400 0.005 0.000 0.809 36 E CB -0.746 28.956 29.700 0.003 0.000 0.756 36 E HN 0.670 nan 8.360 nan 0.000 0.459 37 E N -0.211 119.991 120.200 0.003 0.000 2.051 37 E HA -0.074 4.314 4.350 0.064 0.000 0.192 37 E C 2.521 179.122 176.600 0.002 0.000 0.991 37 E CA 0.900 57.300 56.400 -0.001 0.000 0.799 37 E CB -0.201 29.496 29.700 -0.005 0.000 0.748 37 E HN 0.537 nan 8.360 nan 0.000 0.449 38 A N 1.462 124.287 122.820 0.008 0.000 1.902 38 A HA -0.221 4.138 4.320 0.064 0.000 0.217 38 A C 2.063 179.660 177.584 0.022 0.000 1.181 38 A CA 1.429 53.472 52.037 0.011 0.000 0.623 38 A CB -0.395 18.616 19.000 0.019 0.000 0.818 38 A HN 0.093 nan 8.150 nan 0.000 0.443 39 R N -0.333 120.182 120.500 0.026 0.000 2.070 39 R HA -0.099 4.280 4.340 0.064 0.000 0.232 39 R C 1.959 178.278 176.300 0.031 0.000 1.138 39 R CA 1.438 57.558 56.100 0.033 0.000 0.936 39 R CB -0.491 29.827 30.300 0.030 0.000 0.839 39 R HN 0.509 nan 8.270 nan 0.000 0.429 40 N N 0.666 119.380 118.700 0.023 0.000 2.192 40 N HA -0.206 4.572 4.740 0.064 0.000 0.188 40 N C 1.866 177.391 175.510 0.026 0.000 1.013 40 N CA 1.147 54.211 53.050 0.023 0.000 0.863 40 N CB -0.620 37.876 38.487 0.014 0.000 0.990 40 N HN 0.263 nan 8.380 nan 0.000 0.430 41 C N 0.615 119.927 119.300 0.019 0.000 2.440 41 C HA 0.040 4.539 4.460 0.064 0.000 0.278 41 C C 2.765 177.776 174.990 0.035 0.000 1.295 41 C CA 1.015 60.043 59.018 0.016 0.000 1.738 41 C CB -1.317 26.421 27.740 -0.004 0.000 1.987 41 C HN 0.531 nan 8.230 nan 0.000 0.492 42 G N 0.044 108.870 108.800 0.045 0.000 2.408 42 G HA2 -0.159 3.839 3.960 0.064 0.000 0.217 42 G HA3 -0.159 3.839 3.960 0.064 0.000 0.217 42 G C 1.783 176.732 174.900 0.081 0.000 1.150 42 G CA 0.560 45.703 45.100 0.071 0.000 0.776 42 G HN 0.650 nan 8.290 nan 0.000 0.542 43 K N -0.177 120.262 120.400 0.064 0.000 2.097 43 K HA -0.097 4.262 4.320 0.064 0.000 0.206 43 K C 2.501 179.146 176.600 0.074 0.000 1.049 43 K CA 1.292 57.618 56.287 0.064 0.000 0.933 43 K CB -0.099 32.431 32.500 0.049 0.000 0.717 43 K HN 0.252 nan 8.250 nan 0.000 0.442 44 Q N 1.403 121.245 119.800 0.070 0.000 2.079 44 Q HA -0.059 4.319 4.340 0.064 0.000 0.200 44 Q C 1.855 177.928 176.000 0.122 0.000 0.974 44 Q CA 1.342 57.193 55.803 0.080 0.000 0.840 44 Q CB -0.105 28.668 28.738 0.059 0.000 0.898 44 Q HN 0.278 nan 8.270 nan 0.000 0.430 45 L N -0.041 121.257 121.223 0.125 0.000 2.072 45 L HA -0.095 4.284 4.340 0.064 0.000 0.205 45 L C 2.522 179.545 176.870 0.254 0.000 1.079 45 L CA 1.325 56.285 54.840 0.201 0.000 0.752 45 L CB -0.468 41.687 42.059 0.161 0.000 0.906 45 L HN 0.204 nan 8.230 nan 0.000 0.436 46 K N 0.660 121.159 120.400 0.164 0.000 2.097 46 K HA -0.175 4.184 4.320 0.064 0.000 0.206 46 K C 2.071 178.735 176.600 0.106 0.000 1.049 46 K CA 1.322 57.685 56.287 0.126 0.000 0.933 46 K CB -0.064 32.493 32.500 0.095 0.000 0.717 46 K HN 0.266 nan 8.250 nan 0.000 0.442 47 A N 0.835 123.719 122.820 0.106 0.000 2.070 47 A HA -0.056 4.303 4.320 0.064 0.000 0.220 47 A C 1.696 179.335 177.584 0.091 0.000 1.159 47 A CA 0.978 53.065 52.037 0.084 0.000 0.656 47 A CB -0.227 18.820 19.000 0.078 0.000 0.800 47 A HN 0.332 nan 8.150 nan 0.000 0.453 48 L N -0.813 120.502 121.223 0.154 0.000 2.700 48 L HA 0.123 4.501 4.340 0.064 0.000 0.234 48 L C -0.118 176.736 176.870 -0.026 0.000 1.156 48 L CA -0.280 54.644 54.840 0.139 0.000 0.946 48 L CB -0.312 41.977 42.059 0.384 0.000 1.216 48 L HN 0.351 nan 8.230 nan 0.000 0.493 49 N N 0.414 119.120 118.700 0.011 0.000 2.727 49 N HA -0.222 4.557 4.740 0.064 0.000 0.249 49 N C -0.359 175.044 175.510 -0.179 0.000 1.048 49 N CA 0.843 53.854 53.050 -0.065 0.000 0.714 49 N CB -1.333 37.094 38.487 -0.099 0.000 0.959 49 N HN 0.173 nan 8.380 nan 0.000 0.544 50 F N 1.254 121.116 119.950 -0.147 0.000 2.495 50 F HA 0.126 4.692 4.527 0.065 0.000 0.365 50 F C 1.291 176.832 175.800 -0.432 0.000 1.090 50 F CA 0.218 58.008 58.000 -0.349 0.000 1.235 50 F CB 0.667 39.374 39.000 -0.487 0.000 1.119 50 F HN -0.077 nan 8.300 nan 0.000 0.562 51 E N 4.407 124.410 120.200 -0.328 0.000 2.141 51 E HA 0.262 4.650 4.350 0.064 0.000 0.259 51 E C -1.116 175.314 176.600 -0.284 0.000 0.883 51 E CA -0.466 55.805 56.400 -0.216 0.000 0.744 51 E CB 1.019 30.675 29.700 -0.072 0.000 1.150 51 E HN 0.360 nan 8.360 nan 0.000 0.420 52 F N 1.395 121.371 119.950 0.043 0.000 2.377 52 F HA 0.202 4.768 4.527 0.065 0.000 0.328 52 F C 1.423 177.170 175.800 -0.089 0.000 1.094 52 F CA -0.284 57.714 58.000 -0.003 0.000 1.093 52 F CB 1.058 40.032 39.000 -0.043 0.000 1.214 52 F HN 0.412 nan 8.300 nan 0.000 0.518 53 D N 1.045 121.537 120.400 0.153 0.000 2.454 53 D HA 0.175 4.853 4.640 0.064 0.000 0.214 53 D C -0.413 175.876 176.300 -0.018 0.000 1.088 53 D CA 0.595 54.626 54.000 0.052 0.000 0.855 53 D CB 1.140 41.999 40.800 0.098 0.000 1.025 53 D HN 0.157 nan 8.370 nan 0.000 0.502 54 L N 0.393 121.607 121.223 -0.014 0.000 2.582 54 L HA 0.396 4.774 4.340 0.064 0.000 0.257 54 L C -1.865 174.863 176.870 -0.236 0.000 0.974 54 L CA -0.796 53.945 54.840 -0.165 0.000 0.851 54 L CB 2.363 44.320 42.059 -0.170 0.000 1.424 54 L HN -0.332 nan 8.230 nan 0.000 0.412 55 V N 3.271 122.938 119.914 -0.411 0.000 2.709 55 V HA 0.586 4.745 4.120 0.064 0.000 0.308 55 V C -1.095 174.683 176.094 -0.527 0.000 1.062 55 V CA -0.452 61.627 62.300 -0.367 0.000 0.901 55 V CB 1.923 33.591 31.823 -0.258 0.000 1.003 55 V HN 0.552 nan 8.190 nan 0.000 0.425 56 F N 2.457 122.377 119.950 -0.051 0.000 2.507 56 F HA 0.752 5.324 4.527 0.074 0.000 0.325 56 F C 0.501 176.289 175.800 -0.020 0.000 1.116 56 F CA -0.339 57.669 58.000 0.013 0.000 0.930 56 F CB 2.412 41.460 39.000 0.079 0.000 1.146 56 F HN 0.619 nan 8.300 nan 0.000 0.447 57 T N -1.294 113.344 114.554 0.141 0.000 2.716 57 T HA 0.719 5.107 4.350 0.064 0.000 0.286 57 T C -0.167 174.534 174.700 0.001 0.000 1.052 57 T CA -0.582 61.529 62.100 0.017 0.000 1.024 57 T CB 1.376 70.191 68.868 -0.088 0.000 1.349 57 T HN 0.591 nan 8.240 nan 0.000 0.525 58 S N -0.487 115.195 115.700 -0.031 0.000 2.690 58 S HA 0.528 5.037 4.470 0.064 0.000 0.285 58 S C 0.926 175.461 174.600 -0.109 0.000 1.135 58 S CA -0.395 57.772 58.200 -0.056 0.000 1.020 58 S CB 0.687 63.927 63.200 0.066 0.000 1.159 58 S HN 0.621 nan 8.310 nan 0.000 0.534 59 V N 0.168 119.988 119.914 -0.158 0.000 3.608 59 V HA 0.256 4.415 4.120 0.064 0.000 0.269 59 V C 0.284 176.241 176.094 -0.227 0.000 1.245 59 V CA 0.310 62.484 62.300 -0.209 0.000 1.138 59 V CB -0.887 30.781 31.823 -0.259 0.000 0.841 59 V HN 0.539 nan 8.190 nan 0.000 0.451 60 L N 2.345 123.461 121.223 -0.180 0.000 2.319 60 L HA 0.227 4.606 4.340 0.064 0.000 0.280 60 L C 1.854 178.635 176.870 -0.148 0.000 1.099 60 L CA 0.015 54.761 54.840 -0.158 0.000 0.828 60 L CB 0.506 42.472 42.059 -0.155 0.000 1.150 60 L HN 0.326 nan 8.230 nan 0.000 0.442 61 N N 4.969 123.563 118.700 -0.175 0.000 2.364 61 N HA -0.236 4.543 4.740 0.064 0.000 0.183 61 N C 1.498 176.905 175.510 -0.172 0.000 1.022 61 N CA 1.218 54.139 53.050 -0.216 0.000 0.883 61 N CB -0.032 38.376 38.487 -0.133 0.000 0.965 61 N HN 0.725 nan 8.380 nan 0.000 0.438 62 R N 0.151 120.553 120.500 -0.163 0.000 2.115 62 R HA 0.021 4.399 4.340 0.064 0.000 0.230 62 R C 2.296 178.449 176.300 -0.245 0.000 1.111 62 R CA 1.393 57.351 56.100 -0.236 0.000 0.976 62 R CB -0.487 29.538 30.300 -0.457 0.000 0.870 62 R HN 0.140 nan 8.270 nan 0.000 0.445 63 S N 1.123 116.697 115.700 -0.210 0.000 2.357 63 S HA -0.024 4.484 4.470 0.064 0.000 0.221 63 S C 2.000 176.446 174.600 -0.257 0.000 1.031 63 S CA 0.861 58.929 58.200 -0.221 0.000 0.982 63 S CB -0.152 62.953 63.200 -0.158 0.000 0.853 63 S HN 0.367 nan 8.310 nan 0.000 0.458 64 I N 1.042 121.391 120.570 -0.368 0.000 2.142 64 I HA -0.166 4.042 4.170 0.064 0.000 0.240 64 I C 2.532 178.139 176.117 -0.851 0.000 1.078 64 I CA 1.449 62.365 61.300 -0.640 0.000 1.343 64 I CB -0.741 36.761 38.000 -0.831 0.000 1.046 64 I HN 0.377 nan 8.210 nan 0.000 0.405 65 H N 0.569 119.236 119.070 -0.670 0.000 2.422 65 H HA -0.134 4.461 4.556 0.064 0.000 0.298 65 H C 2.422 177.630 175.328 -0.200 0.000 1.098 65 H CA 1.901 57.678 56.048 -0.453 0.000 1.315 65 H CB -0.367 29.230 29.762 -0.276 0.000 1.382 65 H HN 0.325 nan 8.280 nan 0.000 0.523 66 T N 0.582 115.090 114.554 -0.077 0.000 2.746 66 T HA -0.091 4.297 4.350 0.064 0.000 0.267 66 T C 2.295 176.973 174.700 -0.036 0.000 1.039 66 T CA 1.179 63.258 62.100 -0.035 0.000 1.142 66 T CB -0.309 68.535 68.868 -0.041 0.000 0.866 66 T HN 0.458 nan 8.240 nan 0.000 0.444 67 A N 0.760 123.518 122.820 -0.103 0.000 1.902 67 A HA -0.088 4.271 4.320 0.064 0.000 0.217 67 A C 2.075 179.725 177.584 0.110 0.000 1.181 67 A CA 1.241 53.244 52.037 -0.058 0.000 0.623 67 A CB -0.917 18.017 19.000 -0.111 0.000 0.818 67 A HN 0.563 nan 8.150 nan 0.000 0.443 68 W N 0.134 121.398 121.300 -0.061 0.000 2.358 68 W HA -0.074 4.626 4.660 0.066 0.000 0.303 68 W C 2.080 178.594 176.519 -0.010 0.000 1.208 68 W CA 0.808 58.129 57.345 -0.040 0.000 1.274 68 W CB -1.328 28.119 29.460 -0.022 0.000 1.138 68 W HN 0.265 nan 8.180 nan 0.000 0.515 69 L N -0.571 120.798 121.223 0.244 0.000 2.131 69 L HA -0.200 4.179 4.340 0.064 0.000 0.210 69 L C 2.234 179.162 176.870 0.096 0.000 1.092 69 L CA 1.072 55.999 54.840 0.145 0.000 0.759 69 L CB -0.783 41.341 42.059 0.108 0.000 0.903 69 L HN -0.100 nan 8.230 nan 0.000 0.435 70 I N -0.567 120.049 120.570 0.077 0.000 2.286 70 I HA -0.262 3.947 4.170 0.064 0.000 0.245 70 I C 2.369 178.530 176.117 0.073 0.000 1.104 70 I CA 1.063 62.398 61.300 0.058 0.000 1.397 70 I CB -0.148 37.859 38.000 0.013 0.000 1.072 70 I HN 0.197 nan 8.210 nan 0.000 0.417 71 L N 0.412 121.674 121.223 0.064 0.000 2.083 71 L HA -0.220 4.159 4.340 0.064 0.000 0.209 71 L C 2.587 179.483 176.870 0.043 0.000 1.083 71 L CA 1.482 56.345 54.840 0.038 0.000 0.752 71 L CB -0.577 41.483 42.059 0.001 0.000 0.899 71 L HN 0.341 nan 8.230 nan 0.000 0.433 72 E N 0.126 120.360 120.200 0.056 0.000 2.077 72 E HA -0.226 4.162 4.350 0.064 0.000 0.193 72 E C 1.990 178.626 176.600 0.059 0.000 0.989 72 E CA 0.990 57.420 56.400 0.050 0.000 0.800 72 E CB 0.211 29.944 29.700 0.054 0.000 0.746 72 E HN 0.346 nan 8.360 nan 0.000 0.452 73 E N 0.264 120.504 120.200 0.067 0.000 2.204 73 E HA -0.140 4.248 4.350 0.064 0.000 0.194 73 E C 2.077 178.724 176.600 0.078 0.000 0.989 73 E CA 0.695 57.136 56.400 0.068 0.000 0.824 73 E CB 0.003 29.744 29.700 0.069 0.000 0.756 73 E HN 0.398 nan 8.360 nan 0.000 0.477 74 L N -0.671 120.606 121.223 0.090 0.000 2.509 74 L HA 0.130 4.509 4.340 0.064 0.000 0.222 74 L C 1.280 178.208 176.870 0.098 0.000 1.123 74 L CA 0.421 55.323 54.840 0.103 0.000 0.856 74 L CB 0.004 42.144 42.059 0.135 0.000 0.985 74 L HN 0.177 nan 8.230 nan 0.000 0.456 75 G N 0.596 109.449 108.800 0.088 0.000 2.198 75 G HA2 -0.313 3.686 3.960 0.064 0.000 0.260 75 G HA3 -0.313 3.686 3.960 0.064 0.000 0.260 75 G C 0.360 175.353 174.900 0.156 0.000 1.025 75 G CA 0.214 45.381 45.100 0.112 0.000 0.769 75 G HN 0.528 nan 8.290 nan 0.000 0.507 76 Q N -0.980 118.846 119.800 0.043 0.000 2.211 76 Q HA 0.342 4.720 4.340 0.064 0.000 0.301 76 Q C 1.213 177.003 176.000 -0.351 0.000 0.884 76 Q CA -0.193 55.488 55.803 -0.204 0.000 1.115 76 Q CB 0.443 29.034 28.738 -0.245 0.000 1.217 76 Q HN 0.535 nan 8.270 nan 0.000 0.451 77 E N 0.663 120.808 120.200 -0.092 0.000 2.331 77 E HA -0.175 4.214 4.350 0.064 0.000 0.199 77 E C 1.218 177.769 176.600 -0.081 0.000 1.008 77 E CA 1.263 57.611 56.400 -0.087 0.000 0.843 77 E CB -0.054 29.624 29.700 -0.035 0.000 0.761 77 E HN 0.622 nan 8.360 nan 0.000 0.507 78 W N -0.142 121.146 121.300 -0.020 0.000 2.770 78 W HA 0.171 4.871 4.660 0.066 0.000 0.256 78 W C -0.099 176.413 176.519 -0.011 0.000 1.291 78 W CA -0.209 57.122 57.345 -0.023 0.000 1.396 78 W CB -0.646 28.805 29.460 -0.015 0.000 1.114 78 W HN -0.262 nan 8.180 nan 0.000 0.637 79 V N 4.892 124.364 119.914 -0.736 0.000 2.557 79 V HA -0.043 4.115 4.120 0.064 0.000 0.301 79 V C -1.615 174.337 176.094 -0.236 0.000 1.026 79 V CA -0.777 61.158 62.300 -0.607 0.000 1.137 79 V CB -0.356 31.109 31.823 -0.597 0.000 0.917 79 V HN -0.250 nan 8.190 nan 0.000 0.484 80 P HA 0.107 nan 4.420 nan 0.000 0.265 80 P C -0.691 176.504 177.300 -0.174 0.000 1.193 80 P CA 0.216 63.250 63.100 -0.109 0.000 0.765 80 P CB 0.434 32.081 31.700 -0.088 0.000 0.823 81 V N 3.476 123.316 119.914 -0.124 0.000 2.555 81 V HA 0.412 4.571 4.120 0.064 0.000 0.302 81 V C 0.062 176.083 176.094 -0.121 0.000 1.038 81 V CA -0.375 61.848 62.300 -0.129 0.000 0.887 81 V CB 1.661 33.489 31.823 0.007 0.000 0.991 81 V HN 0.523 nan 8.190 nan 0.000 0.434 82 E N 2.710 122.801 120.200 -0.182 0.000 2.246 82 E HA 0.618 5.007 4.350 0.064 0.000 0.266 82 E C -1.212 175.430 176.600 0.071 0.000 0.880 82 E CA -0.342 56.023 56.400 -0.057 0.000 0.762 82 E CB 1.910 31.547 29.700 -0.105 0.000 1.180 82 E HN 0.652 nan 8.360 nan 0.000 0.416 83 S N 2.092 117.830 115.700 0.063 0.000 2.537 83 S HA 0.670 5.179 4.470 0.064 0.000 0.301 83 S C -1.138 173.448 174.600 -0.023 0.000 1.092 83 S CA -0.725 57.485 58.200 0.018 0.000 1.048 83 S CB 1.789 64.958 63.200 -0.050 0.000 1.053 83 S HN 0.425 nan 8.310 nan 0.000 0.501 84 S N 1.595 117.203 115.700 -0.154 0.000 2.533 84 S HA 0.406 4.915 4.470 0.064 0.000 0.271 84 S C 0.215 174.616 174.600 -0.332 0.000 1.143 84 S CA -0.835 57.158 58.200 -0.346 0.000 0.891 84 S CB 0.625 63.232 63.200 -0.990 0.000 1.105 84 S HN 0.924 nan 8.310 nan 0.000 0.468 85 W N 4.888 126.021 121.300 -0.279 0.000 2.465 85 W HA 0.015 4.714 4.660 0.065 0.000 0.268 85 W C 0.794 177.158 176.519 -0.259 0.000 1.242 85 W CA 0.416 57.595 57.345 -0.277 0.000 1.248 85 W CB -0.608 28.772 29.460 -0.132 0.000 1.118 85 W HN 0.690 nan 8.180 nan 0.000 0.587 86 R N 0.526 120.229 120.500 -1.329 0.000 2.357 86 R HA -0.055 4.324 4.340 0.064 0.000 0.202 86 R C 1.282 177.230 176.300 -0.588 0.000 1.047 86 R CA 0.434 55.777 56.100 -1.261 0.000 1.034 86 R CB -0.205 29.387 30.300 -1.179 0.000 0.875 86 R HN 0.138 nan 8.270 nan 0.000 0.473 87 L N 0.277 121.239 121.223 -0.435 0.000 2.766 87 L HA 0.223 4.601 4.340 0.064 0.000 0.242 87 L C -0.258 176.567 176.870 -0.074 0.000 1.136 87 L CA -0.050 54.682 54.840 -0.180 0.000 0.933 87 L CB -0.249 41.739 42.059 -0.118 0.000 1.241 87 L HN -0.069 nan 8.230 nan 0.000 0.522 88 N N 0.772 119.348 118.700 -0.205 0.000 2.381 88 N HA -0.009 4.770 4.740 0.064 0.000 0.241 88 N C 0.352 175.717 175.510 -0.243 0.000 1.279 88 N CA 0.120 52.950 53.050 -0.366 0.000 0.896 88 N CB 0.392 38.424 38.487 -0.757 0.000 1.118 88 N HN 0.129 nan 8.380 nan 0.000 0.438 89 E N 0.668 120.577 120.200 -0.484 0.000 2.428 89 E HA -0.025 4.364 4.350 0.064 0.000 0.257 89 E C -0.196 176.491 176.600 0.145 0.000 1.197 89 E CA -0.302 56.014 56.400 -0.141 0.000 0.974 89 E CB 0.511 30.111 29.700 -0.166 0.000 0.976 89 E HN 0.393 nan 8.360 nan 0.000 0.463 90 R N 1.906 122.470 120.500 0.107 0.000 2.570 90 R HA -0.040 4.338 4.340 0.064 0.000 0.277 90 R C -0.457 175.835 176.300 -0.013 0.000 1.039 90 R CA -0.276 55.810 56.100 -0.023 0.000 1.065 90 R CB 0.213 30.289 30.300 -0.373 0.000 0.964 90 R HN 0.598 nan 8.270 nan 0.000 0.428 91 H N 4.603 123.567 119.070 -0.177 0.000 2.782 91 H HA 0.028 4.621 4.556 0.061 0.000 0.285 91 H C -0.483 174.551 175.328 -0.490 0.000 1.093 91 H CA 0.027 55.780 56.048 -0.493 0.000 1.410 91 H CB 0.368 29.570 29.762 -0.933 0.000 1.439 91 H HN 0.635 nan 8.280 nan 0.000 0.469 92 Y N 3.802 124.089 120.300 -0.023 0.000 2.462 92 Y HA 0.072 4.669 4.550 0.078 0.000 0.293 92 Y C 1.952 177.785 175.900 -0.111 0.000 1.195 92 Y CA 0.681 58.710 58.100 -0.119 0.000 1.276 92 Y CB 0.064 38.419 38.460 -0.175 0.000 1.082 92 Y HN 1.033 nan 8.280 nan 0.000 0.514 93 G N 1.174 110.064 108.800 0.150 0.000 2.591 93 G HA2 -0.425 3.574 3.960 0.064 0.000 0.298 93 G HA3 -0.425 3.574 3.960 0.064 0.000 0.298 93 G C 1.363 176.219 174.900 -0.074 0.000 1.195 93 G CA 0.475 45.503 45.100 -0.121 0.000 0.989 93 G HN 0.545 nan 8.290 nan 0.000 0.551 94 A N -0.412 122.341 122.820 -0.112 0.000 2.167 94 A HA 0.490 4.849 4.320 0.064 0.000 0.214 94 A C 2.352 180.030 177.584 0.156 0.000 1.151 94 A CA 1.630 53.694 52.037 0.046 0.000 0.735 94 A CB -0.289 18.772 19.000 0.101 0.000 0.802 94 A HN 0.834 nan 8.150 nan 0.000 0.467 95 L N -0.114 121.132 121.223 0.037 0.000 2.599 95 L HA 0.165 4.544 4.340 0.064 0.000 0.230 95 L C 0.154 177.119 176.870 0.158 0.000 1.141 95 L CA -0.137 54.768 54.840 0.108 0.000 0.877 95 L CB -0.437 41.652 42.059 0.049 0.000 1.009 95 L HN 0.279 nan 8.230 nan 0.000 0.447 96 I N 1.004 121.666 120.570 0.152 0.000 2.662 96 I HA 0.010 4.218 4.170 0.064 0.000 0.285 96 I C 1.419 177.628 176.117 0.153 0.000 1.161 96 I CA 0.907 62.291 61.300 0.141 0.000 1.415 96 I CB 0.381 38.391 38.000 0.017 0.000 1.385 96 I HN 0.358 nan 8.210 nan 0.000 0.552 97 G N 5.434 114.166 108.800 -0.113 0.000 2.399 97 G HA2 -0.231 3.767 3.960 0.064 0.000 0.216 97 G HA3 -0.231 3.767 3.960 0.064 0.000 0.216 97 G C 0.275 174.885 174.900 -0.484 0.000 1.096 97 G CA -0.472 44.286 45.100 -0.570 0.000 0.650 97 G HN 0.454 nan 8.290 nan 0.000 0.512 98 L N 2.038 123.161 121.223 -0.167 0.000 2.476 98 L HA 0.453 4.832 4.340 0.064 0.000 0.264 98 L C 1.046 177.815 176.870 -0.169 0.000 1.224 98 L CA -0.184 54.585 54.840 -0.118 0.000 0.821 98 L CB 0.185 42.261 42.059 0.028 0.000 1.101 98 L HN 0.675 nan 8.230 nan 0.000 0.488 99 N N 0.029 118.646 118.700 -0.138 0.000 2.566 99 N HA 0.238 5.016 4.740 0.064 0.000 0.299 99 N C 0.581 176.059 175.510 -0.055 0.000 1.277 99 N CA -0.660 52.304 53.050 -0.144 0.000 0.965 99 N CB 0.421 38.824 38.487 -0.139 0.000 1.142 99 N HN 0.417 nan 8.380 nan 0.000 0.596 100 R N -0.650 119.822 120.500 -0.047 0.000 2.081 100 R HA -0.097 4.282 4.340 0.064 0.000 0.235 100 R C 1.211 177.530 176.300 0.031 0.000 1.131 100 R CA 1.562 57.669 56.100 0.012 0.000 0.960 100 R CB -0.170 30.131 30.300 0.003 0.000 0.856 100 R HN 0.653 nan 8.270 nan 0.000 0.436 101 E N 0.288 120.491 120.200 0.006 0.000 2.077 101 E HA -0.199 4.190 4.350 0.064 0.000 0.193 101 E C 2.063 178.677 176.600 0.023 0.000 0.989 101 E CA 1.415 57.822 56.400 0.011 0.000 0.800 101 E CB -0.021 29.674 29.700 -0.007 0.000 0.746 101 E HN 0.406 nan 8.360 nan 0.000 0.452 102 Q N -0.268 119.541 119.800 0.015 0.000 2.124 102 Q HA -0.136 4.243 4.340 0.064 0.000 0.202 102 Q C 2.166 178.214 176.000 0.079 0.000 0.977 102 Q CA 1.337 57.155 55.803 0.024 0.000 0.850 102 Q CB -0.178 28.562 28.738 0.004 0.000 0.901 102 Q HN 0.365 nan 8.270 nan 0.000 0.429 103 M N 0.037 119.718 119.600 0.134 0.000 2.099 103 M HA -0.133 4.386 4.480 0.064 0.000 0.262 103 M C 2.426 178.887 176.300 0.268 0.000 1.067 103 M CA 1.498 56.964 55.300 0.276 0.000 1.124 103 M CB -0.347 32.414 32.600 0.268 0.000 1.353 103 M HN 0.239 nan 8.290 nan 0.000 0.410 104 A N 0.516 123.427 122.820 0.153 0.000 1.902 104 A HA -0.129 4.230 4.320 0.064 0.000 0.217 104 A C 2.139 179.763 177.584 0.067 0.000 1.181 104 A CA 1.406 53.505 52.037 0.103 0.000 0.623 104 A CB -0.983 18.051 19.000 0.057 0.000 0.818 104 A HN 0.440 nan 8.150 nan 0.000 0.443 105 L N -0.161 121.087 121.223 0.041 0.000 2.017 105 L HA -0.201 4.177 4.340 0.064 0.000 0.208 105 L C 1.889 178.736 176.870 -0.037 0.000 1.073 105 L CA 1.474 56.315 54.840 0.002 0.000 0.745 105 L CB -0.548 41.508 42.059 -0.005 0.000 0.894 105 L HN 0.444 nan 8.230 nan 0.000 0.432 106 N N -1.762 116.884 118.700 -0.089 0.000 2.422 106 N HA -0.065 4.713 4.740 0.064 0.000 0.181 106 N C 1.303 176.532 175.510 -0.468 0.000 1.080 106 N CA 0.782 53.659 53.050 -0.288 0.000 0.893 106 N CB 0.116 38.359 38.487 -0.406 0.000 0.973 106 N HN 0.500 nan 8.380 nan 0.000 0.456 107 H N -0.990 118.155 119.070 0.126 0.000 3.266 107 H HA 0.315 4.912 4.556 0.068 0.000 0.246 107 H C 0.677 176.031 175.328 0.044 0.000 0.998 107 H CA 0.710 56.854 56.048 0.160 0.000 1.152 107 H CB 1.653 31.646 29.762 0.385 0.000 1.466 107 H HN 0.156 nan 8.280 nan 0.000 0.481 108 G N 1.932 110.797 108.800 0.108 0.000 3.187 108 G HA2 -0.165 3.834 3.960 0.064 0.000 0.682 108 G HA3 -0.165 3.834 3.960 0.064 0.000 0.682 108 G C 0.302 175.193 174.900 -0.016 0.000 1.266 108 G CA -0.114 44.996 45.100 0.018 0.000 0.902 108 G HN 0.056 nan 8.290 nan 0.000 0.589 109 E N 1.353 121.545 120.200 -0.014 0.000 2.049 109 E HA -0.180 4.209 4.350 0.064 0.000 0.198 109 E C 2.810 179.370 176.600 -0.067 0.000 1.007 109 E CA 2.553 58.941 56.400 -0.020 0.000 0.809 109 E CB -0.277 29.416 29.700 -0.011 0.000 0.749 109 E HN 1.092 nan 8.360 nan 0.000 0.450 110 E N 0.795 120.947 120.200 -0.080 0.000 2.097 110 E HA -0.274 4.115 4.350 0.064 0.000 0.196 110 E C 1.865 178.340 176.600 -0.208 0.000 1.000 110 E CA 1.955 58.289 56.400 -0.110 0.000 0.804 110 E CB -0.839 28.808 29.700 -0.088 0.000 0.740 110 E HN 0.259 nan 8.360 nan 0.000 0.454 111 Q N -0.185 119.445 119.800 -0.283 0.000 2.119 111 Q HA -0.029 4.349 4.340 0.064 0.000 0.201 111 Q C 2.191 177.646 176.000 -0.909 0.000 0.972 111 Q CA 1.610 57.057 55.803 -0.594 0.000 0.847 111 Q CB -0.242 28.170 28.738 -0.543 0.000 0.903 111 Q HN 0.427 nan 8.270 nan 0.000 0.433 112 V N 0.581 120.226 119.914 -0.447 0.000 2.515 112 V HA -0.217 3.942 4.120 0.064 0.000 0.250 112 V C 2.174 178.226 176.094 -0.071 0.000 1.058 112 V CA 1.819 64.027 62.300 -0.153 0.000 1.064 112 V CB -0.505 31.371 31.823 0.087 0.000 0.675 112 V HN 0.338 nan 8.190 nan 0.000 0.461 113 R N -0.032 120.402 120.500 -0.110 0.000 2.097 113 R HA -0.186 4.192 4.340 0.064 0.000 0.236 113 R C 2.316 178.601 176.300 -0.024 0.000 1.135 113 R CA 1.831 57.906 56.100 -0.040 0.000 0.934 113 R CB -0.649 29.619 30.300 -0.055 0.000 0.846 113 R HN 0.381 nan 8.270 nan 0.000 0.431 114 L N -0.614 120.535 121.223 -0.124 0.000 1.990 114 L HA -0.248 4.131 4.340 0.064 0.000 0.213 114 L C 2.491 179.420 176.870 0.099 0.000 1.072 114 L CA 1.309 56.111 54.840 -0.063 0.000 0.755 114 L CB -0.663 41.294 42.059 -0.171 0.000 0.889 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 W N 0.254 121.564 121.300 0.017 0.000 2.321 115 W HA -0.239 4.456 4.660 0.059 0.000 0.285 115 W C 2.884 179.432 176.519 0.049 0.000 1.213 115 W CA 1.980 59.332 57.345 0.012 0.000 1.205 115 W CB -1.008 28.453 29.460 0.003 0.000 1.134 115 W HN 0.234 nan 8.180 nan 0.000 0.549 116 R N -0.322 120.354 120.500 0.294 0.000 2.279 116 R HA 0.315 4.694 4.340 0.064 0.000 0.195 116 R C 2.030 178.441 176.300 0.185 0.000 0.905 116 R CA 1.185 57.433 56.100 0.246 0.000 1.044 116 R CB -0.975 29.485 30.300 0.267 0.000 1.056 116 R HN 0.174 nan 8.270 nan 0.000 0.535 117 R N 0.925 121.514 120.500 0.148 0.000 2.437 117 R HA 0.336 4.715 4.340 0.064 0.000 0.257 117 R C 1.278 177.645 176.300 0.111 0.000 0.927 117 R CA 0.681 56.852 56.100 0.118 0.000 1.078 117 R CB -0.492 29.862 30.300 0.089 0.000 1.161 117 R HN 0.710 nan 8.270 nan 0.000 0.529 118 S N -2.189 113.582 115.700 0.118 0.000 2.722 118 S HA 0.438 4.946 4.470 0.064 0.000 0.292 118 S C 0.537 175.227 174.600 0.149 0.000 1.135 118 S CA -0.342 57.931 58.200 0.122 0.000 1.003 118 S CB 1.169 64.427 63.200 0.096 0.000 1.067 118 S HN 0.377 nan 8.310 nan 0.000 0.546 119 Y N 1.673 121.997 120.300 0.040 0.000 2.509 119 Y HA 0.227 4.774 4.550 -0.004 0.000 0.270 119 Y C 1.065 176.979 175.900 0.023 0.000 1.103 119 Y CA 1.095 59.212 58.100 0.029 0.000 1.278 119 Y CB 0.025 38.499 38.460 0.024 0.000 1.087 119 Y HN 0.841 nan 8.280 nan 0.000 0.542 120 N N -1.365 117.276 118.700 -0.099 0.000 2.143 120 N HA 0.146 4.925 4.740 0.064 0.000 0.222 120 N C -1.189 174.288 175.510 -0.054 0.000 1.264 120 N CA 0.088 53.044 53.050 -0.156 0.000 0.897 120 N CB 0.051 38.515 38.487 -0.038 0.000 1.092 120 N HN -0.034 nan 8.380 nan 0.000 0.516 121 V N 1.657 121.584 119.914 0.020 0.000 2.385 121 V HA 0.303 4.461 4.120 0.064 0.000 0.269 121 V C 0.111 176.280 176.094 0.126 0.000 1.043 121 V CA -0.438 61.930 62.300 0.113 0.000 0.906 121 V CB 0.540 32.477 31.823 0.190 0.000 0.995 121 V HN 0.186 nan 8.190 nan 0.000 0.467 122 T N 8.370 122.947 114.554 0.038 0.000 2.794 122 T HA 0.316 4.705 4.350 0.064 0.000 0.296 122 T C -2.247 172.281 174.700 -0.286 0.000 0.949 122 T CA -0.859 61.171 62.100 -0.117 0.000 1.101 122 T CB 1.211 69.995 68.868 -0.140 0.000 0.905 122 T HN 0.444 nan 8.240 nan 0.000 0.516 123 P HA 0.207 nan 4.420 nan 0.000 0.273 123 P C -2.356 174.431 177.300 -0.854 0.000 1.250 123 P CA -1.429 60.831 63.100 -1.399 0.000 0.793 123 P CB -0.355 30.744 31.700 -1.003 0.000 1.011 124 P HA 0.150 nan 4.420 nan 0.000 0.269 124 P C -2.577 174.517 177.300 -0.344 0.000 1.215 124 P CA -1.269 61.571 63.100 -0.434 0.000 0.780 124 P CB -0.836 30.668 31.700 -0.327 0.000 0.898 125 P HA 0.190 nan 4.420 nan 0.000 0.269 125 P C 0.270 177.480 177.300 -0.151 0.000 1.209 125 P CA 0.011 62.974 63.100 -0.228 0.000 0.776 125 P CB 0.347 31.939 31.700 -0.181 0.000 0.876 126 I N 1.796 122.279 120.570 -0.145 0.000 2.575 126 I HA 0.115 4.323 4.170 0.064 0.000 0.285 126 I C 0.285 176.454 176.117 0.086 0.000 1.085 126 I CA 0.080 61.381 61.300 0.001 0.000 1.403 126 I CB 0.487 38.522 38.000 0.058 0.000 1.409 126 I HN 0.356 nan 8.210 nan 0.000 0.557 127 E N 5.022 125.294 120.200 0.119 0.000 2.320 127 E HA 0.191 4.579 4.350 0.064 0.000 0.264 127 E C 0.313 176.756 176.600 -0.261 0.000 0.923 127 E CA -0.738 55.615 56.400 -0.077 0.000 0.796 127 E CB 1.282 30.942 29.700 -0.066 0.000 1.262 127 E HN 0.522 nan 8.360 nan 0.000 0.428 128 E N 0.264 120.048 120.200 -0.694 0.000 2.169 128 E HA -0.247 4.141 4.350 0.064 0.000 0.202 128 E C 1.805 178.274 176.600 -0.219 0.000 1.016 128 E CA 1.958 57.904 56.400 -0.756 0.000 0.817 128 E CB -0.360 29.040 29.700 -0.499 0.000 0.736 128 E HN 0.500 nan 8.360 nan 0.000 0.462 129 S N 0.269 115.909 115.700 -0.100 0.000 2.561 129 S HA -0.099 4.410 4.470 0.064 0.000 0.225 129 S C 0.962 175.607 174.600 0.075 0.000 0.977 129 S CA 0.009 58.204 58.200 -0.008 0.000 0.926 129 S CB -0.343 62.847 63.200 -0.017 0.000 0.769 129 S HN 0.240 nan 8.310 nan 0.000 0.533 130 H N 3.010 122.131 119.070 0.085 0.000 2.764 130 H HA 0.206 4.802 4.556 0.067 0.000 0.341 130 H C -1.862 173.579 175.328 0.189 0.000 1.072 130 H CA -1.350 54.802 56.048 0.174 0.000 1.444 130 H CB 1.288 31.204 29.762 0.256 0.000 1.458 130 H HN 0.019 nan 8.280 nan 0.000 0.572 131 P HA -0.164 nan 4.420 nan 0.000 0.217 131 P C 0.161 177.446 177.300 -0.024 0.000 1.148 131 P CA 1.542 64.628 63.100 -0.023 0.000 0.828 131 P CB 0.015 31.637 31.700 -0.129 0.000 0.783 132 Y N -4.503 116.118 120.300 0.534 0.000 2.507 132 Y HA 0.164 4.753 4.550 0.065 0.000 0.254 132 Y C 1.963 178.025 175.900 0.269 0.000 1.171 132 Y CA -0.635 57.676 58.100 0.352 0.000 1.238 132 Y CB -0.825 37.827 38.460 0.321 0.000 1.148 132 Y HN -0.065 nan 8.280 nan 0.000 0.525 133 Y N 1.587 122.103 120.300 0.360 0.000 2.097 133 Y HA -0.350 4.238 4.550 0.064 0.000 0.282 133 Y C 2.558 178.649 175.900 0.319 0.000 1.152 133 Y CA 3.007 61.300 58.100 0.322 0.000 1.136 133 Y CB -0.579 38.023 38.460 0.235 0.000 0.975 133 Y HN 0.242 nan 8.280 nan 0.000 0.498 134 Q N 0.780 120.803 119.800 0.372 0.000 2.030 134 Q HA -0.276 4.103 4.340 0.064 0.000 0.204 134 Q C 2.208 178.281 176.000 0.121 0.000 0.986 134 Q CA 1.983 57.937 55.803 0.251 0.000 0.843 134 Q CB -1.234 27.627 28.738 0.205 0.000 0.904 134 Q HN 0.766 nan 8.270 nan 0.000 0.420 135 E N -0.383 119.880 120.200 0.105 0.000 2.171 135 E HA -0.170 4.219 4.350 0.064 0.000 0.197 135 E C 1.957 178.584 176.600 0.045 0.000 0.997 135 E CA 1.395 57.842 56.400 0.080 0.000 0.810 135 E CB -0.220 29.546 29.700 0.110 0.000 0.738 135 E HN 0.762 nan 8.360 nan 0.000 0.467 136 I N -0.690 119.851 120.570 -0.048 0.000 2.270 136 I HA -0.212 3.997 4.170 0.064 0.000 0.239 136 I C 1.761 177.676 176.117 -0.336 0.000 1.080 136 I CA 0.828 61.985 61.300 -0.238 0.000 1.383 136 I CB -0.367 37.282 38.000 -0.585 0.000 1.097 136 I HN 0.115 nan 8.210 nan 0.000 0.420 137 Y N 0.774 120.952 120.300 -0.203 0.000 2.509 137 Y HA -0.063 4.524 4.550 0.061 0.000 0.293 137 Y C 2.087 177.989 175.900 0.003 0.000 1.133 137 Y CA 0.892 58.895 58.100 -0.162 0.000 1.283 137 Y CB -0.804 37.437 38.460 -0.365 0.000 1.001 137 Y HN 0.235 nan 8.280 nan 0.000 0.555 138 N N -0.585 118.191 118.700 0.126 0.000 2.416 138 N HA -0.114 4.665 4.740 0.064 0.000 0.177 138 N C 0.184 175.752 175.510 0.097 0.000 1.036 138 N CA -0.043 53.076 53.050 0.115 0.000 0.901 138 N CB 0.115 38.661 38.487 0.098 0.000 0.976 138 N HN 0.146 nan 8.380 nan 0.000 0.444 139 D N 1.575 122.041 120.400 0.111 0.000 2.472 139 D HA -0.061 4.618 4.640 0.064 0.000 0.248 139 D C 0.880 177.207 176.300 0.045 0.000 1.174 139 D CA 0.088 54.131 54.000 0.072 0.000 0.883 139 D CB 0.670 41.518 40.800 0.080 0.000 1.149 139 D HN 0.316 nan 8.370 nan 0.000 0.488 140 R N 3.811 124.310 120.500 -0.002 0.000 2.357 140 R HA -0.085 4.294 4.340 0.064 0.000 0.202 140 R C 1.694 177.951 176.300 -0.072 0.000 1.047 140 R CA 0.457 56.550 56.100 -0.012 0.000 1.034 140 R CB -0.199 30.096 30.300 -0.008 0.000 0.875 140 R HN 0.355 nan 8.270 nan 0.000 0.473 141 R N 0.227 120.613 120.500 -0.191 0.000 2.193 141 R HA -0.088 4.290 4.340 0.064 0.000 0.213 141 R C 0.370 176.464 176.300 -0.344 0.000 1.055 141 R CA 0.958 56.871 56.100 -0.312 0.000 0.995 141 R CB -0.349 29.656 30.300 -0.492 0.000 0.893 141 R HN 0.302 nan 8.270 nan 0.000 0.459 142 Y N 1.536 121.804 120.300 -0.054 0.000 2.471 142 Y HA 0.250 4.837 4.550 0.063 0.000 0.286 142 Y C 1.149 177.020 175.900 -0.048 0.000 1.188 142 Y CA 0.219 58.277 58.100 -0.071 0.000 1.286 142 Y CB 0.359 38.774 38.460 -0.076 0.000 1.072 142 Y HN 0.022 nan 8.280 nan 0.000 0.517 143 K N 0.153 120.593 120.400 0.066 0.000 2.372 143 K HA 0.205 4.564 4.320 0.064 0.000 0.200 143 K C 0.379 176.996 176.600 0.029 0.000 1.022 143 K CA 0.366 56.684 56.287 0.051 0.000 1.125 143 K CB 0.681 33.208 32.500 0.044 0.000 0.855 143 K HN 0.157 nan 8.250 nan 0.000 0.524 144 V N -2.451 117.474 119.914 0.019 0.000 2.872 144 V HA 0.312 4.471 4.120 0.064 0.000 0.367 144 V C 0.039 176.161 176.094 0.047 0.000 1.343 144 V CA -0.944 61.370 62.300 0.024 0.000 1.219 144 V CB -0.965 30.862 31.823 0.008 0.000 1.308 144 V HN 0.012 nan 8.190 nan 0.000 0.610 145 C N 1.602 120.938 119.300 0.059 0.000 2.352 145 C HA 0.497 4.996 4.460 0.064 0.000 0.387 145 C C 1.733 176.808 174.990 0.143 0.000 1.294 145 C CA 0.586 59.678 59.018 0.124 0.000 2.137 145 C CB 1.561 29.314 27.740 0.022 0.000 2.146 145 C HN 0.807 nan 8.230 nan 0.000 0.559 146 D N 0.149 120.696 120.400 0.246 0.000 2.363 146 D HA 0.098 4.777 4.640 0.064 0.000 0.226 146 D C 0.135 176.533 176.300 0.164 0.000 1.020 146 D CA 0.435 54.556 54.000 0.202 0.000 0.892 146 D CB -0.556 40.383 40.800 0.233 0.000 0.900 146 D HN 0.407 nan 8.370 nan 0.000 0.531 147 V N -4.381 115.605 119.914 0.120 0.000 2.851 147 V HA 0.532 4.690 4.120 0.064 0.000 0.307 147 V C -2.973 173.114 176.094 -0.012 0.000 1.129 147 V CA -2.290 60.043 62.300 0.055 0.000 0.932 147 V CB 2.287 34.148 31.823 0.063 0.000 1.024 147 V HN -0.228 nan 8.190 nan 0.000 0.426 148 P HA 0.018 nan 4.420 nan 0.000 0.267 148 P C 0.876 178.156 177.300 -0.034 0.000 1.201 148 P CA -0.073 63.022 63.100 -0.009 0.000 0.775 148 P CB 1.030 32.730 31.700 -0.001 0.000 0.854 149 L N 2.972 124.192 121.223 -0.005 0.000 2.021 149 L HA -0.260 4.118 4.340 0.064 0.000 0.215 149 L C 1.914 178.775 176.870 -0.015 0.000 1.074 149 L CA 2.824 57.674 54.840 0.017 0.000 0.760 149 L CB -1.580 40.522 42.059 0.071 0.000 0.889 149 L HN 0.509 nan 8.230 nan 0.000 0.433 150 D N -1.953 118.429 120.400 -0.031 0.000 2.310 150 D HA -0.266 4.412 4.640 0.064 0.000 0.212 150 D C 1.965 178.217 176.300 -0.080 0.000 0.965 150 D CA 1.154 55.115 54.000 -0.064 0.000 0.879 150 D CB -0.479 40.292 40.800 -0.049 0.000 0.921 150 D HN 0.606 nan 8.370 nan 0.000 0.510 151 Q N -0.380 119.377 119.800 -0.073 0.000 2.403 151 Q HA 0.168 4.546 4.340 0.064 0.000 0.203 151 Q C 0.274 176.202 176.000 -0.120 0.000 0.932 151 Q CA -0.219 55.539 55.803 -0.075 0.000 0.945 151 Q CB 0.189 28.903 28.738 -0.041 0.000 1.045 151 Q HN 0.384 nan 8.270 nan 0.000 0.511 152 L N 1.457 122.577 121.223 -0.172 0.000 2.475 152 L HA 0.297 4.675 4.340 0.064 0.000 0.253 152 L C -1.981 174.757 176.870 -0.220 0.000 1.198 152 L CA -2.068 52.606 54.840 -0.276 0.000 0.814 152 L CB 0.051 41.928 42.059 -0.304 0.000 1.134 152 L HN 0.015 nan 8.230 nan 0.000 0.478 153 P HA 0.142 nan 4.420 nan 0.000 0.271 153 P C -0.349 176.618 177.300 -0.555 0.000 1.216 153 P CA -0.247 62.648 63.100 -0.341 0.000 0.776 153 P CB 0.620 32.161 31.700 -0.265 0.000 0.881 154 R N 0.499 120.638 120.500 -0.601 0.000 2.476 154 R HA 0.270 4.649 4.340 0.064 0.000 0.276 154 R C 0.112 175.797 176.300 -1.024 0.000 0.941 154 R CA 0.240 55.926 56.100 -0.690 0.000 1.088 154 R CB -0.044 30.041 30.300 -0.359 0.000 1.216 154 R HN 0.669 nan 8.270 nan 0.000 0.533 155 S N -0.789 114.360 115.700 -0.919 0.000 2.622 155 S HA 0.481 4.989 4.470 0.064 0.000 0.275 155 S C -1.315 173.020 174.600 -0.442 0.000 1.112 155 S CA -1.014 56.784 58.200 -0.670 0.000 0.837 155 S CB 2.271 65.191 63.200 -0.468 0.000 1.082 155 S HN 0.024 nan 8.310 nan 0.000 0.456 156 E N 0.148 120.132 120.200 -0.360 0.000 2.390 156 E HA 0.621 5.009 4.350 0.064 0.000 0.280 156 E C -1.192 175.226 176.600 -0.303 0.000 0.992 156 E CA -0.834 55.399 56.400 -0.278 0.000 0.790 156 E CB 2.372 31.954 29.700 -0.197 0.000 1.248 156 E HN 0.878 nan 8.360 nan 0.000 0.447 157 S N 0.744 116.297 115.700 -0.245 0.000 2.718 157 S HA 0.322 4.831 4.470 0.064 0.000 0.300 157 S C 0.663 175.102 174.600 -0.269 0.000 1.117 157 S CA -0.729 57.323 58.200 -0.245 0.000 1.002 157 S CB 1.265 64.332 63.200 -0.222 0.000 1.092 157 S HN 0.509 nan 8.310 nan 0.000 0.542 158 L N 1.068 122.122 121.223 -0.282 0.000 2.131 158 L HA 0.071 4.450 4.340 0.064 0.000 0.210 158 L C 2.365 179.031 176.870 -0.340 0.000 1.092 158 L CA 1.866 56.574 54.840 -0.220 0.000 0.759 158 L CB -1.064 40.970 42.059 -0.042 0.000 0.903 158 L HN 0.968 nan 8.230 nan 0.000 0.435 159 K N -0.814 119.156 120.400 -0.716 0.000 2.057 159 K HA -0.173 4.185 4.320 0.064 0.000 0.206 159 K C 1.736 178.201 176.600 -0.225 0.000 1.050 159 K CA 1.604 57.518 56.287 -0.621 0.000 0.935 159 K CB -0.110 31.964 32.500 -0.710 0.000 0.715 159 K HN 0.347 nan 8.250 nan 0.000 0.439 160 D N 0.424 120.703 120.400 -0.201 0.000 2.104 160 D HA -0.165 4.514 4.640 0.064 0.000 0.194 160 D C 2.021 178.291 176.300 -0.050 0.000 0.994 160 D CA 1.404 55.344 54.000 -0.101 0.000 0.830 160 D CB -0.298 40.437 40.800 -0.109 0.000 0.959 160 D HN 0.059 nan 8.370 nan 0.000 0.452 161 V N 1.527 121.403 119.914 -0.063 0.000 2.252 161 V HA -0.258 3.900 4.120 0.064 0.000 0.249 161 V C 2.578 178.659 176.094 -0.022 0.000 1.056 161 V CA 1.424 63.713 62.300 -0.018 0.000 1.022 161 V CB -0.635 31.172 31.823 -0.027 0.000 0.641 161 V HN 0.144 nan 8.190 nan 0.000 0.445 162 L N 0.247 121.461 121.223 -0.014 0.000 2.079 162 L HA -0.184 4.194 4.340 0.064 0.000 0.210 162 L C 2.288 179.144 176.870 -0.023 0.000 1.081 162 L CA 2.017 56.858 54.840 0.002 0.000 0.752 162 L CB -0.783 41.323 42.059 0.079 0.000 0.896 162 L HN 0.369 nan 8.230 nan 0.000 0.433 163 E N -0.729 119.463 120.200 -0.013 0.000 2.150 163 E HA -0.215 4.174 4.350 0.064 0.000 0.193 163 E C 1.946 178.543 176.600 -0.005 0.000 0.985 163 E CA 1.231 57.628 56.400 -0.005 0.000 0.814 163 E CB 0.044 29.746 29.700 0.004 0.000 0.752 163 E HN 0.603 nan 8.360 nan 0.000 0.466 164 R N -0.430 120.061 120.500 -0.015 0.000 2.290 164 R HA 0.092 4.470 4.340 0.064 0.000 0.197 164 R C 1.780 177.965 176.300 -0.192 0.000 0.913 164 R CA 0.223 56.289 56.100 -0.057 0.000 1.040 164 R CB -0.278 30.037 30.300 0.025 0.000 0.992 164 R HN 0.066 nan 8.270 nan 0.000 0.500 165 L N 0.064 121.210 121.223 -0.128 0.000 2.145 165 L HA 0.234 4.613 4.340 0.064 0.000 0.201 165 L C 1.807 178.664 176.870 -0.022 0.000 1.075 165 L CA 1.221 55.996 54.840 -0.108 0.000 0.773 165 L CB -0.372 41.644 42.059 -0.071 0.000 0.936 165 L HN 0.260 nan 8.230 nan 0.000 0.451 166 L N 0.113 121.305 121.223 -0.051 0.000 2.010 166 L HA -0.251 4.128 4.340 0.064 0.000 0.219 166 L C -0.155 176.727 176.870 0.020 0.000 1.077 166 L CA 2.234 57.040 54.840 -0.057 0.000 0.773 166 L CB -1.635 40.350 42.059 -0.123 0.000 0.892 166 L HN 0.253 nan 8.230 nan 0.000 0.436 167 P HA -0.249 nan 4.420 nan 0.000 0.217 167 P C 1.183 178.501 177.300 0.031 0.000 1.151 167 P CA 1.588 64.699 63.100 0.019 0.000 0.849 167 P CB -0.119 31.599 31.700 0.028 0.000 0.787 168 Y N -1.293 118.938 120.300 -0.115 0.000 2.263 168 Y HA -0.122 4.461 4.550 0.055 0.000 0.292 168 Y C 2.321 178.120 175.900 -0.168 0.000 1.130 168 Y CA 0.935 58.942 58.100 -0.155 0.000 1.179 168 Y CB -0.819 37.520 38.460 -0.203 0.000 0.998 168 Y HN 0.059 nan 8.280 nan 0.000 0.532 169 W N 1.093 122.270 121.300 -0.205 0.000 2.378 169 W HA -0.236 4.461 4.660 0.060 0.000 0.313 169 W C 1.498 177.863 176.519 -0.256 0.000 1.197 169 W CA 1.821 59.002 57.345 -0.273 0.000 1.304 169 W CB -0.688 28.665 29.460 -0.177 0.000 1.148 169 W HN 0.066 nan 8.180 nan 0.000 0.494 170 N N 0.855 119.394 118.700 -0.268 0.000 2.120 170 N HA -0.193 4.586 4.740 0.064 0.000 0.188 170 N C 1.532 176.849 175.510 -0.322 0.000 1.024 170 N CA 2.207 55.081 53.050 -0.294 0.000 0.852 170 N CB -0.578 37.875 38.487 -0.056 0.000 1.003 170 N HN 0.451 nan 8.380 nan 0.000 0.424 171 E N -0.462 119.579 120.200 -0.265 0.000 2.190 171 E HA 0.004 4.392 4.350 0.064 0.000 0.191 171 E C 1.832 178.245 176.600 -0.312 0.000 0.978 171 E CA 0.541 56.806 56.400 -0.225 0.000 0.839 171 E CB 0.298 29.928 29.700 -0.117 0.000 0.787 171 E HN 0.042 nan 8.360 nan 0.000 0.473 172 R N 0.186 120.381 120.500 -0.509 0.000 2.167 172 R HA 0.236 4.615 4.340 0.064 0.000 0.195 172 R C 1.783 177.669 176.300 -0.689 0.000 1.027 172 R CA 0.562 56.318 56.100 -0.573 0.000 1.114 172 R CB 0.017 29.842 30.300 -0.792 0.000 1.075 172 R HN 0.046 nan 8.270 nan 0.000 0.538 173 I N 0.267 120.223 120.570 -1.023 0.000 2.296 173 I HA 0.014 4.223 4.170 0.064 0.000 0.242 173 I C 2.233 177.782 176.117 -0.946 0.000 1.087 173 I CA 1.041 61.702 61.300 -1.066 0.000 1.393 173 I CB -0.471 36.884 38.000 -1.075 0.000 1.093 173 I HN 0.174 nan 8.210 nan 0.000 0.421 174 A N 1.720 123.701 122.820 -1.399 0.000 1.892 174 A HA -0.156 4.202 4.320 0.064 0.000 0.218 174 A C 0.060 177.285 177.584 -0.598 0.000 1.188 174 A CA 2.028 53.340 52.037 -1.207 0.000 0.631 174 A CB -2.059 16.205 19.000 -1.227 0.000 0.822 174 A HN 0.269 nan 8.150 nan 0.000 0.447 175 P HA -0.158 nan 4.420 nan 0.000 0.217 175 P C 1.141 178.310 177.300 -0.219 0.000 1.148 175 P CA 1.324 64.257 63.100 -0.278 0.000 0.828 175 P CB -0.007 31.561 31.700 -0.221 0.000 0.783 176 E N -0.820 119.251 120.200 -0.214 0.000 2.152 176 E HA -0.065 4.324 4.350 0.064 0.000 0.192 176 E C 2.094 178.623 176.600 -0.118 0.000 0.983 176 E CA 0.789 57.128 56.400 -0.102 0.000 0.818 176 E CB -0.967 28.739 29.700 0.011 0.000 0.758 176 E HN 0.129 nan 8.360 nan 0.000 0.467 177 V N 1.535 121.317 119.914 -0.219 0.000 2.307 177 V HA -0.205 3.954 4.120 0.064 0.000 0.245 177 V C 2.477 178.281 176.094 -0.482 0.000 1.045 177 V CA 1.267 63.411 62.300 -0.260 0.000 1.024 177 V CB -0.555 31.098 31.823 -0.284 0.000 0.651 177 V HN 0.196 nan 8.190 nan 0.000 0.449 178 L N -0.258 120.661 121.223 -0.508 0.000 2.450 178 L HA -0.113 4.265 4.340 0.064 0.000 0.224 178 L C 2.425 179.207 176.870 -0.147 0.000 1.149 178 L CA 1.179 55.749 54.840 -0.450 0.000 0.816 178 L CB -0.427 41.478 42.059 -0.258 0.000 0.932 178 L HN 0.251 nan 8.230 nan 0.000 0.449 179 R N -0.086 120.349 120.500 -0.107 0.000 2.359 179 R HA 0.085 4.463 4.340 0.064 0.000 0.231 179 R C 1.182 177.509 176.300 0.046 0.000 0.913 179 R CA 0.625 56.717 56.100 -0.013 0.000 1.075 179 R CB 0.262 30.548 30.300 -0.024 0.000 1.087 179 R HN 0.305 nan 8.270 nan 0.000 0.515 180 G N 1.202 110.051 108.800 0.082 0.000 2.176 180 G HA2 -0.285 3.714 3.960 0.064 0.000 0.253 180 G HA3 -0.285 3.714 3.960 0.064 0.000 0.253 180 G C -0.270 174.705 174.900 0.124 0.000 0.979 180 G CA 0.028 45.219 45.100 0.153 0.000 0.641 180 G HN 0.303 nan 8.290 nan 0.000 0.530 181 K N 0.950 121.404 120.400 0.090 0.000 2.185 181 K HA 0.477 4.836 4.320 0.064 0.000 0.271 181 K C -0.008 176.682 176.600 0.151 0.000 1.013 181 K CA 0.062 56.413 56.287 0.106 0.000 0.943 181 K CB 0.751 33.303 32.500 0.086 0.000 0.998 181 K HN 0.100 nan 8.250 nan 0.000 0.468 182 T N 3.836 118.497 114.554 0.178 0.000 2.727 182 T HA 0.296 4.684 4.350 0.064 0.000 0.298 182 T C 0.136 175.064 174.700 0.381 0.000 0.942 182 T CA -0.584 61.671 62.100 0.259 0.000 0.997 182 T CB 0.147 69.122 68.868 0.178 0.000 0.917 182 T HN 0.235 nan 8.240 nan 0.000 0.487 183 I N 3.563 124.357 120.570 0.372 0.000 2.607 183 I HA 0.535 4.743 4.170 0.064 0.000 0.305 183 I C -0.229 176.007 176.117 0.199 0.000 0.995 183 I CA -1.355 60.126 61.300 0.302 0.000 1.148 183 I CB 1.576 39.751 38.000 0.292 0.000 1.323 183 I HN 0.422 nan 8.210 nan 0.000 0.461 184 L N 6.275 127.425 121.223 -0.122 0.000 2.385 184 L HA 0.612 4.990 4.340 0.064 0.000 0.273 184 L C -1.054 175.738 176.870 -0.131 0.000 0.990 184 L CA -0.166 54.416 54.840 -0.431 0.000 0.821 184 L CB 1.469 42.837 42.059 -1.152 0.000 1.279 184 L HN 0.397 nan 8.230 nan 0.000 0.412 185 I N 3.743 124.269 120.570 -0.072 0.000 2.411 185 I HA 0.290 4.498 4.170 0.064 0.000 0.284 185 I C -0.158 175.923 176.117 -0.060 0.000 1.012 185 I CA -0.329 60.982 61.300 0.018 0.000 1.119 185 I CB 1.803 39.846 38.000 0.072 0.000 1.261 185 I HN 0.625 nan 8.210 nan 0.000 0.448 186 S N 5.582 121.238 115.700 -0.073 0.000 2.409 186 S HA 0.734 5.242 4.470 0.064 0.000 0.308 186 S C 0.021 174.543 174.600 -0.131 0.000 1.080 186 S CA -0.304 57.823 58.200 -0.121 0.000 1.081 186 S CB 0.166 63.282 63.200 -0.139 0.000 1.009 186 S HN 0.698 nan 8.310 nan 0.000 0.502 187 A N 4.884 127.607 122.820 -0.162 0.000 2.793 187 A HA 0.814 5.173 4.320 0.064 0.000 0.236 187 A C -0.433 176.922 177.584 -0.381 0.000 1.242 187 A CA -0.659 51.274 52.037 -0.173 0.000 0.885 187 A CB 0.693 19.667 19.000 -0.044 0.000 1.436 187 A HN 0.859 nan 8.150 nan 0.000 0.483 188 H N -2.232 116.819 119.070 -0.030 0.000 2.995 188 H HA 0.413 5.006 4.556 0.062 0.000 0.305 188 H C 1.514 176.804 175.328 -0.062 0.000 1.510 188 H CA -0.136 55.878 56.048 -0.056 0.000 1.376 188 H CB 0.967 30.790 29.762 0.102 0.000 1.918 188 H HN 0.771 nan 8.280 nan 0.000 0.709 189 G N 0.292 109.164 108.800 0.119 0.000 2.545 189 G HA2 -0.284 3.715 3.960 0.064 0.000 0.217 189 G HA3 -0.284 3.715 3.960 0.064 0.000 0.217 189 G C 1.152 176.110 174.900 0.098 0.000 1.218 189 G CA 0.755 45.910 45.100 0.092 0.000 0.787 189 G HN 0.546 nan 8.290 nan 0.000 0.571 190 N N 0.515 119.288 118.700 0.122 0.000 2.270 190 N HA -0.048 4.731 4.740 0.064 0.000 0.181 190 N C 2.572 178.119 175.510 0.061 0.000 1.016 190 N CA 1.047 54.144 53.050 0.078 0.000 0.870 190 N CB -0.180 38.330 38.487 0.038 0.000 0.979 190 N HN 0.219 nan 8.380 nan 0.000 0.431 191 S N 1.098 116.847 115.700 0.081 0.000 2.359 191 S HA -0.153 4.356 4.470 0.064 0.000 0.223 191 S C 2.332 176.947 174.600 0.026 0.000 1.039 191 S CA 1.860 60.094 58.200 0.057 0.000 1.042 191 S CB -0.354 62.911 63.200 0.108 0.000 0.915 191 S HN 0.584 nan 8.310 nan 0.000 0.439 192 S N 1.666 117.377 115.700 0.019 0.000 2.383 192 S HA -0.064 4.445 4.470 0.064 0.000 0.227 192 S C 1.829 176.422 174.600 -0.011 0.000 1.026 192 S CA 0.933 59.124 58.200 -0.014 0.000 0.981 192 S CB -0.389 62.790 63.200 -0.035 0.000 0.818 192 S HN 0.446 nan 8.310 nan 0.000 0.472 193 R N 1.532 122.043 120.500 0.019 0.000 2.073 193 R HA 0.011 4.390 4.340 0.064 0.000 0.234 193 R C 2.554 178.877 176.300 0.039 0.000 1.134 193 R CA 1.341 57.462 56.100 0.036 0.000 0.952 193 R CB -0.857 29.483 30.300 0.067 0.000 0.850 193 R HN 0.507 nan 8.270 nan 0.000 0.433 194 A N 1.371 124.217 122.820 0.045 0.000 1.940 194 A HA -0.162 4.197 4.320 0.064 0.000 0.219 194 A C 2.148 179.739 177.584 0.012 0.000 1.176 194 A CA 1.137 53.206 52.037 0.054 0.000 0.631 194 A CB -0.638 18.386 19.000 0.039 0.000 0.814 194 A HN 0.419 nan 8.150 nan 0.000 0.446 195 L N -0.512 120.690 121.223 -0.034 0.000 2.156 195 L HA -0.052 4.326 4.340 0.064 0.000 0.208 195 L C 2.267 179.065 176.870 -0.119 0.000 1.095 195 L CA 1.367 56.141 54.840 -0.109 0.000 0.770 195 L CB -0.512 41.463 42.059 -0.140 0.000 0.914 195 L HN 0.438 nan 8.230 nan 0.000 0.439 196 L N -0.249 120.932 121.223 -0.070 0.000 2.093 196 L HA -0.238 4.140 4.340 0.064 0.000 0.208 196 L C 2.638 179.487 176.870 -0.035 0.000 1.085 196 L CA 1.067 55.875 54.840 -0.053 0.000 0.755 196 L CB -0.484 41.564 42.059 -0.018 0.000 0.904 196 L HN 0.270 nan 8.230 nan 0.000 0.435 197 K N -0.228 120.166 120.400 -0.010 0.000 2.009 197 K HA -0.304 4.054 4.320 0.064 0.000 0.210 197 K C 2.226 178.808 176.600 -0.029 0.000 1.049 197 K CA 2.090 58.367 56.287 -0.017 0.000 0.929 197 K CB -0.181 32.321 32.500 0.004 0.000 0.714 197 K HN 0.260 nan 8.250 nan 0.000 0.440 198 H N 0.505 119.511 119.070 -0.107 0.000 2.321 198 H HA -0.058 4.542 4.556 0.073 0.000 0.300 198 H C 1.916 177.146 175.328 -0.162 0.000 1.087 198 H CA 2.091 58.060 56.048 -0.131 0.000 1.319 198 H CB -0.168 29.489 29.762 -0.174 0.000 1.379 198 H HN 0.159 nan 8.280 nan 0.000 0.501 199 L N -0.270 120.781 121.223 -0.287 0.000 2.156 199 L HA -0.043 4.336 4.340 0.064 0.000 0.208 199 L C 1.813 178.561 176.870 -0.203 0.000 1.095 199 L CA 1.316 55.966 54.840 -0.317 0.000 0.770 199 L CB -0.182 41.693 42.059 -0.306 0.000 0.914 199 L HN 0.385 nan 8.230 nan 0.000 0.439 200 E N -0.265 119.849 120.200 -0.144 0.000 2.474 200 E HA 0.102 4.490 4.350 0.064 0.000 0.195 200 E C 0.898 177.435 176.600 -0.104 0.000 1.039 200 E CA 0.298 56.638 56.400 -0.099 0.000 0.881 200 E CB 0.474 30.142 29.700 -0.053 0.000 0.970 200 E HN 0.433 nan 8.360 nan 0.000 0.486 201 G N 2.396 111.116 108.800 -0.133 0.000 2.338 201 G HA2 -0.285 3.713 3.960 0.064 0.000 0.296 201 G HA3 -0.285 3.713 3.960 0.064 0.000 0.296 201 G C 0.064 174.911 174.900 -0.089 0.000 1.040 201 G CA 0.126 45.157 45.100 -0.115 0.000 1.004 201 G HN 0.209 nan 8.290 nan 0.000 0.509 202 I N 1.162 121.681 120.570 -0.086 0.000 2.472 202 I HA 0.322 4.531 4.170 0.064 0.000 0.290 202 I C 1.438 177.485 176.117 -0.118 0.000 1.016 202 I CA -0.139 61.111 61.300 -0.084 0.000 1.348 202 I CB 1.309 39.271 38.000 -0.063 0.000 1.417 202 I HN 0.443 nan 8.210 nan 0.000 0.521 203 S N 2.827 118.460 115.700 -0.112 0.000 2.589 203 S HA 0.066 4.575 4.470 0.064 0.000 0.265 203 S C 0.555 175.016 174.600 -0.232 0.000 1.342 203 S CA -0.574 57.543 58.200 -0.139 0.000 1.005 203 S CB 0.921 64.067 63.200 -0.090 0.000 0.909 203 S HN 0.584 nan 8.310 nan 0.000 0.555 204 D N 1.007 121.235 120.400 -0.287 0.000 2.218 204 D HA -0.021 4.657 4.640 0.064 0.000 0.204 204 D C 1.642 177.820 176.300 -0.203 0.000 0.976 204 D CA 1.328 55.056 54.000 -0.453 0.000 0.853 204 D CB -0.224 40.416 40.800 -0.268 0.000 0.939 204 D HN 0.721 nan 8.370 nan 0.000 0.481 205 E N 0.206 120.344 120.200 -0.104 0.000 2.122 205 E HA -0.041 4.347 4.350 0.064 0.000 0.190 205 E C 1.315 177.898 176.600 -0.028 0.000 0.977 205 E CA 0.764 57.142 56.400 -0.036 0.000 0.820 205 E CB -0.011 29.677 29.700 -0.021 0.000 0.770 205 E HN 0.176 nan 8.360 nan 0.000 0.462 206 D N 0.083 120.454 120.400 -0.048 0.000 2.249 206 D HA -0.037 4.641 4.640 0.064 0.000 0.205 206 D C 1.710 178.002 176.300 -0.014 0.000 0.962 206 D CA 0.180 54.165 54.000 -0.025 0.000 0.860 206 D CB -0.094 40.687 40.800 -0.031 0.000 0.955 206 D HN 0.059 nan 8.370 nan 0.000 0.505 207 I N 1.381 121.921 120.570 -0.049 0.000 2.315 207 I HA -0.247 3.962 4.170 0.064 0.000 0.251 207 I C 1.647 177.794 176.117 0.050 0.000 1.125 207 I CA 0.942 62.232 61.300 -0.017 0.000 1.392 207 I CB -0.098 37.851 38.000 -0.084 0.000 1.065 207 I HN -0.077 nan 8.210 nan 0.000 0.424 208 I N 0.742 121.348 120.570 0.060 0.000 2.394 208 I HA -0.214 3.995 4.170 0.064 0.000 0.251 208 I C 1.591 177.757 176.117 0.082 0.000 1.136 208 I CA 1.204 62.559 61.300 0.091 0.000 1.425 208 I CB -1.673 36.383 38.000 0.094 0.000 1.079 208 I HN 0.364 nan 8.210 nan 0.000 0.425 209 N N 0.893 119.631 118.700 0.064 0.000 2.336 209 N HA 0.061 4.839 4.740 0.064 0.000 0.189 209 N C 0.692 176.247 175.510 0.075 0.000 1.113 209 N CA 0.081 53.169 53.050 0.064 0.000 0.858 209 N CB 0.622 39.138 38.487 0.048 0.000 0.970 209 N HN 0.189 nan 8.380 nan 0.000 0.471 210 I N 2.379 122.999 120.570 0.085 0.000 2.683 210 I HA -0.041 4.168 4.170 0.064 0.000 0.286 210 I C 0.646 176.841 176.117 0.131 0.000 1.175 210 I CA 0.381 61.750 61.300 0.116 0.000 1.429 210 I CB -0.234 37.839 38.000 0.122 0.000 1.371 210 I HN -0.120 nan 8.210 nan 0.000 0.569 211 T N 8.022 122.679 114.554 0.173 0.000 2.832 211 T HA 0.488 4.876 4.350 0.064 0.000 0.296 211 T C 0.349 175.158 174.700 0.182 0.000 0.968 211 T CA -0.418 61.777 62.100 0.158 0.000 1.107 211 T CB 0.842 69.815 68.868 0.175 0.000 0.916 211 T HN 0.324 nan 8.240 nan 0.000 0.517 212 L N 5.604 126.870 121.223 0.071 0.000 2.470 212 L HA 0.315 4.694 4.340 0.064 0.000 0.253 212 L C -2.190 174.627 176.870 -0.089 0.000 1.163 212 L CA -2.013 52.842 54.840 0.025 0.000 0.932 212 L CB 1.607 43.685 42.059 0.031 0.000 1.213 212 L HN 0.409 nan 8.230 nan 0.000 0.485 213 P HA 0.103 nan 4.420 nan 0.000 0.271 213 P C -0.083 177.097 177.300 -0.200 0.000 1.218 213 P CA -0.032 62.906 63.100 -0.270 0.000 0.780 213 P CB 1.123 32.536 31.700 -0.479 0.000 0.901 214 T N -2.719 111.747 114.554 -0.147 0.000 2.881 214 T HA 0.471 4.860 4.350 0.064 0.000 0.278 214 T C 1.226 175.862 174.700 -0.108 0.000 0.982 214 T CA 0.155 62.178 62.100 -0.127 0.000 0.989 214 T CB 0.292 69.098 68.868 -0.103 0.000 1.058 214 T HN 0.730 nan 8.240 nan 0.000 0.529 215 G N -0.184 108.564 108.800 -0.087 0.000 2.200 215 G HA2 -0.194 3.805 3.960 0.064 0.000 0.267 215 G HA3 -0.194 3.805 3.960 0.064 0.000 0.267 215 G C 0.049 174.914 174.900 -0.058 0.000 0.993 215 G CA 0.340 45.405 45.100 -0.059 0.000 0.701 215 G HN 1.083 nan 8.290 nan 0.000 0.524 216 V N 0.986 120.854 119.914 -0.076 0.000 2.459 216 V HA 0.502 4.661 4.120 0.064 0.000 0.295 216 V C -2.031 174.066 176.094 0.005 0.000 1.029 216 V CA -1.861 60.409 62.300 -0.051 0.000 0.874 216 V CB 2.245 33.984 31.823 -0.139 0.000 0.985 216 V HN 0.040 nan 8.190 nan 0.000 0.438 217 P HA 0.338 nan 4.420 nan 0.000 0.276 217 P C -0.697 176.661 177.300 0.097 0.000 1.243 217 P CA 0.092 63.198 63.100 0.010 0.000 0.768 217 P CB 0.324 31.999 31.700 -0.042 0.000 0.856 218 I N 4.380 124.988 120.570 0.064 0.000 2.337 218 I HA 0.196 4.404 4.170 0.064 0.000 0.285 218 I C 0.076 176.199 176.117 0.011 0.000 1.041 218 I CA -1.039 60.301 61.300 0.065 0.000 1.199 218 I CB 0.898 38.904 38.000 0.011 0.000 1.370 218 I HN 0.167 nan 8.210 nan 0.000 0.470 219 L N 7.903 129.145 121.223 0.031 0.000 2.331 219 L HA 0.457 4.836 4.340 0.064 0.000 0.278 219 L C -1.052 175.857 176.870 0.064 0.000 1.106 219 L CA 0.117 54.997 54.840 0.067 0.000 0.824 219 L CB 0.993 43.121 42.059 0.115 0.000 1.142 219 L HN 0.472 nan 8.230 nan 0.000 0.443 220 L N 4.863 126.138 121.223 0.087 0.000 2.376 220 L HA 0.484 4.863 4.340 0.064 0.000 0.275 220 L C -0.712 176.221 176.870 0.106 0.000 0.987 220 L CA -0.078 54.808 54.840 0.077 0.000 0.828 220 L CB 1.830 43.920 42.059 0.053 0.000 1.249 220 L HN 0.676 nan 8.230 nan 0.000 0.409 221 E N 5.814 126.064 120.200 0.083 0.000 2.109 221 E HA 0.491 4.879 4.350 0.064 0.000 0.278 221 E C -1.200 175.457 176.600 0.094 0.000 0.954 221 E CA -0.420 56.037 56.400 0.094 0.000 0.779 221 E CB 1.421 31.156 29.700 0.059 0.000 1.093 221 E HN 0.425 nan 8.360 nan 0.000 0.401 222 L N 2.735 124.052 121.223 0.157 0.000 2.331 222 L HA 0.361 4.740 4.340 0.064 0.000 0.275 222 L C 0.314 177.301 176.870 0.196 0.000 1.022 222 L CA -1.050 53.900 54.840 0.183 0.000 0.812 222 L CB 1.019 43.232 42.059 0.258 0.000 1.257 222 L HN 0.551 nan 8.230 nan 0.000 0.435 223 D N -0.013 120.476 120.400 0.148 0.000 2.469 223 D HA 0.093 4.771 4.640 0.064 0.000 0.278 223 D C 0.634 177.061 176.300 0.212 0.000 1.231 223 D CA -0.438 53.622 54.000 0.100 0.000 1.075 223 D CB 0.488 41.319 40.800 0.051 0.000 1.121 223 D HN 0.458 nan 8.370 nan 0.000 0.571 224 E N -1.011 119.273 120.200 0.140 0.000 2.209 224 E HA -0.101 4.288 4.350 0.064 0.000 0.196 224 E C 0.765 177.493 176.600 0.214 0.000 0.993 224 E CA 0.962 57.492 56.400 0.217 0.000 0.819 224 E CB -0.383 29.380 29.700 0.105 0.000 0.745 224 E HN 0.331 nan 8.360 nan 0.000 0.477 225 N N 0.343 119.135 118.700 0.153 0.000 2.270 225 N HA 0.135 4.914 4.740 0.064 0.000 0.198 225 N C -0.095 175.505 175.510 0.150 0.000 1.117 225 N CA 0.091 53.214 53.050 0.122 0.000 0.845 225 N CB 0.529 39.062 38.487 0.077 0.000 0.980 225 N HN 0.093 nan 8.380 nan 0.000 0.486 226 L N -0.960 120.385 121.223 0.203 0.000 3.865 226 L HA -0.286 4.093 4.340 0.064 0.000 0.408 226 L C 0.435 177.395 176.870 0.149 0.000 1.209 226 L CA 0.481 55.465 54.840 0.239 0.000 0.940 226 L CB -2.352 39.909 42.059 0.336 0.000 1.971 226 L HN 0.324 nan 8.230 nan 0.000 0.899 227 R N 0.664 121.214 120.500 0.084 0.000 2.393 227 R HA 0.843 5.222 4.340 0.064 0.000 0.310 227 R C 0.600 176.904 176.300 0.007 0.000 0.968 227 R CA 0.211 56.309 56.100 -0.003 0.000 0.867 227 R CB 1.105 31.391 30.300 -0.023 0.000 1.124 227 R HN 0.544 nan 8.270 nan 0.000 0.450 228 A N 1.673 124.476 122.820 -0.028 0.000 2.548 228 A HA 0.418 4.777 4.320 0.064 0.000 0.247 228 A C 0.222 177.796 177.584 -0.016 0.000 1.067 228 A CA -0.003 52.025 52.037 -0.014 0.000 0.757 228 A CB 0.050 19.028 19.000 -0.036 0.000 0.996 228 A HN 0.938 nan 8.150 nan 0.000 0.504 229 V N 4.094 124.008 119.914 -0.001 0.000 2.353 229 V HA 0.573 4.732 4.120 0.064 0.000 0.264 229 V C 1.102 177.180 176.094 -0.027 0.000 1.049 229 V CA 0.894 63.187 62.300 -0.011 0.000 0.896 229 V CB -0.581 31.242 31.823 -0.001 0.000 1.025 229 V HN 1.975 nan 8.190 nan 0.000 0.475 230 G N 7.046 115.820 108.800 -0.044 0.000 2.681 230 G HA2 -0.115 3.884 3.960 0.064 0.000 0.220 230 G HA3 -0.115 3.884 3.960 0.064 0.000 0.220 230 G C -2.583 172.259 174.900 -0.098 0.000 1.353 230 G CA -0.371 44.691 45.100 -0.063 0.000 0.872 230 G HN 0.722 nan 8.290 nan 0.000 0.557 231 P HA 0.318 nan 4.420 nan 0.000 0.286 231 P C 0.134 177.283 177.300 -0.253 0.000 1.261 231 P CA -0.370 62.573 63.100 -0.262 0.000 0.821 231 P CB 0.560 32.087 31.700 -0.290 0.000 1.013 232 H N 0.952 119.921 119.070 -0.169 0.000 2.852 232 H HA 0.200 4.793 4.556 0.062 0.000 0.362 232 H C -0.740 174.392 175.328 -0.327 0.000 1.122 232 H CA -0.354 55.566 56.048 -0.213 0.000 1.419 232 H CB 0.469 30.090 29.762 -0.236 0.000 1.401 232 H HN 0.432 nan 8.280 nan 0.000 0.609 233 Q N 2.078 121.828 119.800 -0.084 0.000 2.353 233 Q HA 0.355 4.733 4.340 0.064 0.000 0.268 233 Q C -1.134 174.786 176.000 -0.133 0.000 1.045 233 Q CA -0.650 55.065 55.803 -0.146 0.000 0.811 233 Q CB 2.226 30.948 28.738 -0.027 0.000 1.305 233 Q HN 0.503 nan 8.270 nan 0.000 0.447 234 F N 2.016 122.032 119.950 0.109 0.000 2.410 234 F HA 0.324 4.889 4.527 0.062 0.000 0.348 234 F C 0.014 175.846 175.800 0.053 0.000 1.106 234 F CA -0.829 57.207 58.000 0.060 0.000 1.163 234 F CB 0.701 39.732 39.000 0.052 0.000 1.129 234 F HN 0.202 nan 8.300 nan 0.000 0.516 235 L N 3.390 124.747 121.223 0.224 0.000 2.295 235 L HA 0.842 5.221 4.340 0.064 0.000 0.285 235 L C 0.382 177.327 176.870 0.125 0.000 1.035 235 L CA -0.469 54.463 54.840 0.153 0.000 0.806 235 L CB 1.143 43.278 42.059 0.126 0.000 1.214 235 L HN 0.902 nan 8.230 nan 0.000 0.426 236 G N 2.356 111.223 108.800 0.111 0.000 2.347 236 G HA2 -0.031 3.967 3.960 0.064 0.000 0.341 236 G HA3 -0.031 3.967 3.960 0.064 0.000 0.341 236 G C -1.593 173.350 174.900 0.072 0.000 1.287 236 G CA -0.742 44.407 45.100 0.082 0.000 0.984 236 G HN 0.832 nan 8.290 nan 0.000 0.526 237 D N -0.583 119.848 120.400 0.053 0.000 2.389 237 D HA 0.421 5.099 4.640 0.064 0.000 0.247 237 D C 1.289 177.614 176.300 0.042 0.000 1.128 237 D CA -0.202 53.825 54.000 0.045 0.000 0.884 237 D CB 1.379 42.199 40.800 0.034 0.000 1.194 237 D HN 0.480 nan 8.370 nan 0.000 0.441 238 Q N 1.667 121.495 119.800 0.046 0.000 2.197 238 Q HA -0.253 4.126 4.340 0.064 0.000 0.207 238 Q C 1.318 177.334 176.000 0.026 0.000 0.984 238 Q CA 1.799 57.629 55.803 0.045 0.000 0.869 238 Q CB -0.097 28.668 28.738 0.045 0.000 0.906 238 Q HN 0.767 nan 8.270 nan 0.000 0.426 239 E N -0.937 119.275 120.200 0.020 0.000 2.031 239 E HA -0.172 4.217 4.350 0.064 0.000 0.193 239 E C 1.868 178.468 176.600 -0.001 0.000 0.994 239 E CA 0.993 57.398 56.400 0.010 0.000 0.800 239 E CB -0.270 29.436 29.700 0.010 0.000 0.752 239 E HN 0.452 nan 8.360 nan 0.000 0.447 240 A N 1.243 124.063 122.820 -0.001 0.000 1.978 240 A HA -0.186 4.172 4.320 0.064 0.000 0.220 240 A C 2.155 179.716 177.584 -0.038 0.000 1.170 240 A CA 1.154 53.183 52.037 -0.014 0.000 0.636 240 A CB -0.627 18.370 19.000 -0.006 0.000 0.810 240 A HN 0.151 nan 8.150 nan 0.000 0.448 241 I N -0.981 119.568 120.570 -0.034 0.000 2.193 241 I HA -0.214 3.994 4.170 0.064 0.000 0.240 241 I C 2.474 178.536 176.117 -0.092 0.000 1.084 241 I CA 1.041 62.292 61.300 -0.082 0.000 1.365 241 I CB -0.418 37.571 38.000 -0.019 0.000 1.064 241 I HN 0.263 nan 8.210 nan 0.000 0.410 242 Q N 0.681 120.459 119.800 -0.037 0.000 2.291 242 Q HA -0.083 4.296 4.340 0.064 0.000 0.206 242 Q C 2.243 178.222 176.000 -0.035 0.000 0.976 242 Q CA 1.481 57.268 55.803 -0.027 0.000 0.875 242 Q CB -0.345 28.393 28.738 0.000 0.000 0.927 242 Q HN 0.569 nan 8.270 nan 0.000 0.450 243 A N 0.425 123.222 122.820 -0.038 0.000 1.898 243 A HA 0.111 4.469 4.320 0.064 0.000 0.214 243 A C 2.264 179.818 177.584 -0.052 0.000 1.183 243 A CA 1.314 53.331 52.037 -0.034 0.000 0.622 243 A CB -0.476 18.509 19.000 -0.026 0.000 0.824 243 A HN 0.319 nan 8.150 nan 0.000 0.444 244 A N 0.085 122.857 122.820 -0.079 0.000 1.898 244 A HA -0.049 4.310 4.320 0.064 0.000 0.216 244 A C 2.098 179.609 177.584 -0.122 0.000 1.181 244 A CA 1.446 53.419 52.037 -0.106 0.000 0.620 244 A CB -0.590 18.321 19.000 -0.149 0.000 0.819 244 A HN 0.471 nan 8.150 nan 0.000 0.442 245 I N -0.541 119.945 120.570 -0.141 0.000 2.226 245 I HA -0.249 3.959 4.170 0.064 0.000 0.245 245 I C 2.521 178.606 176.117 -0.054 0.000 1.100 245 I CA 1.856 63.085 61.300 -0.119 0.000 1.374 245 I CB -0.159 37.783 38.000 -0.097 0.000 1.057 245 I HN 0.289 nan 8.210 nan 0.000 0.413 246 K N 1.769 122.145 120.400 -0.040 0.000 2.147 246 K HA -0.176 4.183 4.320 0.064 0.000 0.205 246 K C 1.845 178.433 176.600 -0.019 0.000 1.049 246 K CA 1.632 57.907 56.287 -0.020 0.000 0.936 246 K CB -0.145 32.345 32.500 -0.016 0.000 0.722 246 K HN 0.170 nan 8.250 nan 0.000 0.446 247 K N -0.154 120.228 120.400 -0.030 0.000 2.288 247 K HA -0.012 4.346 4.320 0.064 0.000 0.201 247 K C 1.217 177.807 176.600 -0.017 0.000 1.048 247 K CA 1.197 57.469 56.287 -0.024 0.000 0.956 247 K CB 0.172 32.654 32.500 -0.030 0.000 0.746 247 K HN 0.192 nan 8.250 nan 0.000 0.461 248 V N -1.095 118.807 119.914 -0.020 0.000 3.342 248 V HA 0.155 4.314 4.120 0.064 0.000 0.322 248 V C 0.357 176.461 176.094 0.016 0.000 1.370 248 V CA -0.503 61.796 62.300 -0.002 0.000 1.170 248 V CB -0.618 31.198 31.823 -0.012 0.000 1.101 248 V HN 0.100 nan 8.190 nan 0.000 0.442 249 E N 1.240 121.446 120.200 0.011 0.000 2.392 249 E HA 0.243 4.632 4.350 0.064 0.000 0.259 249 E C -0.257 176.359 176.600 0.027 0.000 1.108 249 E CA 0.097 56.509 56.400 0.020 0.000 0.916 249 E CB 0.400 30.107 29.700 0.012 0.000 0.989 249 E HN 0.590 nan 8.360 nan 0.000 0.432 250 D N 0.000 120.421 120.400 0.035 0.000 6.856 250 D HA 0.000 4.679 4.640 0.064 0.000 0.175 250 D CA 0.000 54.023 54.000 0.039 0.000 0.868 250 D CB 0.000 40.815 40.800 0.025 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683