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 3nap_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKPLTTIPPT IVVQRPSQYF NNADGVDQGL PLSLKYGNEV ILKTPFAGTS DATA SEQUENCE SDEMALEYVL KIPNYFSRFK YSSTSLPKQV LWTSPVHPQI IRNHVTVVDA DATA SEQUENCE PGQPTLLAYA TGFFKYWRGG LVYTFRFVKT NYHSGRVQIT FHPFVGYDDV DATA SEQUENCE MDSDGKIVRD EYVYRVVVDL RDQTEATLVV PFTSLTPYKV CADVFNSANR DATA SEQUENCE PKYNYEPRDF KVYDNTTDQF FTGTLCVSAL TPLVSSSAVV SSTIDVLVEV DATA SEQUENCE KASDDFEVAV PNTPLWLPVD SLTERP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.908 122.307 120.400 -0.002 0.000 2.920 2 K HA 0.371 4.691 4.320 0.000 0.000 0.175 2 K C -2.417 174.182 176.600 -0.002 0.000 1.099 2 K CA -1.173 55.113 56.287 -0.002 0.000 0.939 2 K CB 0.442 32.941 32.500 -0.002 0.000 1.148 2 K HN 0.725 nan 8.250 nan 0.000 0.613 3 P HA 0.064 nan 4.420 nan 0.000 0.272 3 P C -0.492 176.807 177.300 -0.002 0.000 1.230 3 P CA -0.725 62.374 63.100 -0.002 0.000 0.788 3 P CB 0.815 32.514 31.700 -0.001 0.000 0.949 4 L N 0.923 122.145 121.223 -0.001 0.000 2.426 4 L HA 0.200 4.540 4.340 0.000 0.000 0.271 4 L C 0.728 177.597 176.870 -0.001 0.000 1.169 4 L CA 0.258 55.097 54.840 -0.001 0.000 0.836 4 L CB 0.482 42.540 42.059 -0.001 0.000 1.112 4 L HN 0.576 nan 8.230 nan 0.000 0.465 5 T N 1.669 116.222 114.554 -0.002 0.000 2.932 5 T HA 0.193 4.543 4.350 0.000 0.000 0.312 5 T C 0.891 175.590 174.700 -0.001 0.000 1.071 5 T CA 0.427 62.526 62.100 -0.002 0.000 1.128 5 T CB 0.224 69.091 68.868 -0.002 0.000 0.984 5 T HN 0.879 nan 8.240 nan 0.000 0.549 6 T N 2.337 116.890 114.554 -0.001 0.000 3.145 6 T HA 0.366 4.716 4.350 0.000 0.000 0.281 6 T C 0.542 175.242 174.700 -0.001 0.000 1.003 6 T CA -0.411 61.689 62.100 -0.001 0.000 0.901 6 T CB -0.320 68.547 68.868 -0.001 0.000 1.112 6 T HN 0.548 nan 8.240 nan 0.000 0.535 7 I N 4.378 124.948 120.570 -0.001 0.000 2.441 7 I HA 0.318 4.488 4.170 0.000 0.000 0.287 7 I C -1.638 174.479 176.117 -0.000 0.000 1.049 7 I CA -2.106 59.194 61.300 -0.000 0.000 1.381 7 I CB 0.848 38.848 38.000 -0.001 0.000 1.409 7 I HN 0.137 nan 8.210 nan 0.000 0.523 8 P HA 0.368 nan 4.420 nan 0.000 0.276 8 P C -2.589 174.711 177.300 0.000 0.000 1.244 8 P CA -1.275 61.825 63.100 0.000 0.000 0.801 8 P CB -0.205 31.496 31.700 0.001 0.000 1.006 9 P HA 0.216 nan 4.420 nan 0.000 0.269 9 P C -0.559 176.741 177.300 0.000 0.000 1.215 9 P CA 0.221 63.321 63.100 -0.000 0.000 0.780 9 P CB 0.223 31.922 31.700 -0.001 0.000 0.898 10 T N 1.963 116.517 114.554 0.000 0.000 2.848 10 T HA 0.471 4.821 4.350 0.000 0.000 0.285 10 T C 0.248 174.948 174.700 -0.000 0.000 0.995 10 T CA -0.457 61.643 62.100 0.001 0.000 0.970 10 T CB 0.553 69.422 68.868 0.002 0.000 0.976 10 T HN 0.183 nan 8.240 nan 0.000 0.441 11 I N 3.600 124.169 120.570 -0.000 0.000 2.496 11 I HA 0.325 4.495 4.170 0.000 0.000 0.285 11 I C 0.497 176.613 176.117 -0.002 0.000 1.080 11 I CA -0.342 60.957 61.300 -0.002 0.000 1.404 11 I CB 0.667 38.666 38.000 -0.002 0.000 1.403 11 I HN 0.363 nan 8.210 nan 0.000 0.539 12 V N 4.648 124.560 119.914 -0.004 0.000 2.919 12 V HA 0.680 4.800 4.120 0.000 0.000 0.316 12 V C -0.471 175.617 176.094 -0.010 0.000 1.077 12 V CA -0.697 61.599 62.300 -0.006 0.000 0.977 12 V CB 2.012 33.832 31.823 -0.005 0.000 1.039 12 V HN 0.373 nan 8.190 nan 0.000 0.441 13 V N 2.832 122.738 119.914 -0.014 0.000 2.376 13 V HA 0.427 4.547 4.120 0.000 0.000 0.287 13 V C -0.405 175.674 176.094 -0.025 0.000 1.015 13 V CA -0.491 61.797 62.300 -0.021 0.000 0.834 13 V CB 1.230 33.037 31.823 -0.026 0.000 1.001 13 V HN 0.945 nan 8.190 nan 0.000 0.428 14 Q N 3.970 123.756 119.800 -0.023 0.000 2.296 14 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 14 Q C -0.237 175.743 176.000 -0.033 0.000 0.981 14 Q CA 0.199 55.988 55.803 -0.024 0.000 0.905 14 Q CB 1.231 29.957 28.738 -0.020 0.000 1.186 14 Q HN 0.599 nan 8.270 nan 0.000 0.399 15 R N 2.875 123.354 120.500 -0.035 0.000 2.538 15 R HA 0.307 4.647 4.340 0.000 0.000 0.292 15 R C -1.347 174.932 176.300 -0.034 0.000 1.008 15 R CA -1.069 55.004 56.100 -0.046 0.000 0.896 15 R CB 1.154 31.411 30.300 -0.072 0.000 1.187 15 R HN 0.407 nan 8.270 nan 0.000 0.440 16 P HA -0.019 nan 4.420 nan 0.000 0.217 16 P C -0.191 177.111 177.300 0.002 0.000 1.151 16 P CA 0.694 63.781 63.100 -0.021 0.000 0.828 16 P CB 0.494 32.171 31.700 -0.038 0.000 0.788 17 S N -0.459 115.240 115.700 -0.002 0.000 2.479 17 S HA 0.201 4.671 4.470 0.000 0.000 0.169 17 S C -0.758 173.862 174.600 0.033 0.000 1.181 17 S CA -0.606 57.631 58.200 0.062 0.000 1.169 17 S CB -0.120 63.183 63.200 0.171 0.000 1.384 17 S HN -0.005 nan 8.310 nan 0.000 0.412 18 Q N 2.334 122.093 119.800 -0.068 0.000 2.337 18 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 18 Q C -0.155 175.721 176.000 -0.207 0.000 1.002 18 Q CA 0.927 56.554 55.803 -0.293 0.000 0.888 18 Q CB -0.054 28.381 28.738 -0.505 0.000 1.222 18 Q HN 0.740 nan 8.270 nan 0.000 0.400 19 Y N 1.628 121.979 120.300 0.086 0.000 4.841 19 Y HA -0.398 4.152 4.550 0.000 0.000 0.242 19 Y C 0.626 176.590 175.900 0.107 0.000 1.002 19 Y CA 0.359 58.505 58.100 0.076 0.000 2.011 19 Y CB -2.610 35.872 38.460 0.038 0.000 1.554 19 Y HN 0.725 nan 8.280 nan 0.000 0.618 20 F N 3.231 123.228 119.950 0.079 0.000 2.085 20 F HA -0.338 4.189 4.527 0.000 0.000 0.299 20 F C 1.996 177.822 175.800 0.044 0.000 1.096 20 F CA 2.389 60.418 58.000 0.048 0.000 1.227 20 F CB -0.041 38.966 39.000 0.012 0.000 0.983 20 F HN 0.316 nan 8.300 nan 0.000 0.482 21 N N -0.593 118.311 118.700 0.339 0.000 2.270 21 N HA -0.004 4.736 4.740 0.000 0.000 0.198 21 N C -0.904 174.665 175.510 0.099 0.000 1.117 21 N CA -0.021 53.150 53.050 0.202 0.000 0.845 21 N CB -0.834 37.797 38.487 0.239 0.000 0.980 21 N HN 0.241 nan 8.380 nan 0.000 0.486 22 N N 0.389 119.155 118.700 0.109 0.000 2.492 22 N HA 0.311 5.051 4.740 0.000 0.000 0.289 22 N C 0.487 176.007 175.510 0.016 0.000 1.133 22 N CA -0.233 52.864 53.050 0.079 0.000 0.961 22 N CB 1.882 40.452 38.487 0.138 0.000 1.186 22 N HN 0.145 nan 8.380 nan 0.000 0.493 23 A N 0.338 123.157 122.820 -0.001 0.000 2.067 23 A HA -0.044 4.276 4.320 0.000 0.000 0.217 23 A C 0.432 177.985 177.584 -0.052 0.000 1.156 23 A CA 1.059 53.080 52.037 -0.026 0.000 0.683 23 A CB -0.175 18.819 19.000 -0.010 0.000 0.808 23 A HN 0.803 nan 8.150 nan 0.000 0.455 24 D N -3.688 116.672 120.400 -0.067 0.000 2.784 24 D HA 0.588 5.228 4.640 0.000 0.000 0.256 24 D C 0.610 176.736 176.300 -0.289 0.000 1.129 24 D CA 0.002 53.922 54.000 -0.133 0.000 1.102 24 D CB 0.069 40.807 40.800 -0.103 0.000 1.330 24 D HN 0.992 nan 8.370 nan 0.000 0.626 25 G N -1.828 106.712 108.800 -0.433 0.000 2.512 25 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 25 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 25 G C -1.451 173.043 174.900 -0.677 0.000 1.295 25 G CA -0.270 44.225 45.100 -1.008 0.000 0.934 25 G HN 1.075 nan 8.290 nan 0.000 0.554 26 V N 0.948 120.420 119.914 -0.737 0.000 2.482 26 V HA 0.511 4.631 4.120 0.000 0.000 0.295 26 V C -0.062 176.063 176.094 0.052 0.000 1.026 26 V CA -0.141 62.055 62.300 -0.173 0.000 0.856 26 V CB 1.402 33.211 31.823 -0.024 0.000 1.001 26 V HN 0.928 nan 8.190 nan 0.000 0.424 27 D N 3.174 123.594 120.400 0.033 0.000 2.382 27 D HA 0.190 4.830 4.640 0.000 0.000 0.245 27 D C 0.777 177.139 176.300 0.104 0.000 1.120 27 D CA 0.060 54.115 54.000 0.092 0.000 0.890 27 D CB 1.061 41.873 40.800 0.020 0.000 1.201 27 D HN 0.451 nan 8.370 nan 0.000 0.433 28 Q N 2.150 122.023 119.800 0.122 0.000 2.220 28 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 28 Q C 0.608 176.659 176.000 0.085 0.000 0.865 28 Q CA -0.278 55.591 55.803 0.110 0.000 0.960 28 Q CB 0.797 29.599 28.738 0.105 0.000 1.097 28 Q HN 0.526 nan 8.270 nan 0.000 0.493 29 G N 0.849 109.682 108.800 0.055 0.000 2.554 29 G HA2 0.285 4.245 3.960 0.000 0.000 0.238 29 G HA3 0.285 4.245 3.960 0.000 0.000 0.238 29 G C -0.368 174.554 174.900 0.037 0.000 1.259 29 G CA -0.437 44.684 45.100 0.035 0.000 0.843 29 G HN 0.215 nan 8.290 nan 0.000 0.582 30 L N 3.213 124.461 121.223 0.042 0.000 2.281 30 L HA 0.288 4.628 4.340 0.000 0.000 0.285 30 L C -1.362 175.510 176.870 0.004 0.000 1.074 30 L CA -1.464 53.414 54.840 0.063 0.000 0.817 30 L CB 1.345 43.445 42.059 0.067 0.000 1.168 30 L HN 0.430 nan 8.230 nan 0.000 0.434 31 P HA 0.154 nan 4.420 nan 0.000 0.279 31 P C 0.291 177.574 177.300 -0.029 0.000 1.239 31 P CA -0.444 62.599 63.100 -0.096 0.000 0.789 31 P CB 1.591 33.137 31.700 -0.255 0.000 0.933 32 L N 0.775 121.979 121.223 -0.032 0.000 2.558 32 L HA 0.008 4.348 4.340 0.000 0.000 0.225 32 L C 1.400 178.264 176.870 -0.011 0.000 1.128 32 L CA 0.150 54.983 54.840 -0.012 0.000 0.868 32 L CB -0.275 41.777 42.059 -0.013 0.000 1.006 32 L HN 0.455 nan 8.230 nan 0.000 0.454 33 S N -0.571 115.114 115.700 -0.025 0.000 2.600 33 S HA 0.070 4.540 4.470 0.000 0.000 0.265 33 S C 0.833 175.437 174.600 0.006 0.000 1.325 33 S CA -0.612 57.577 58.200 -0.017 0.000 1.002 33 S CB 1.429 64.606 63.200 -0.037 0.000 0.921 33 S HN 0.074 nan 8.310 nan 0.000 0.554 34 L N 0.213 121.443 121.223 0.010 0.000 2.072 34 L HA 0.246 4.586 4.340 0.000 0.000 0.205 34 L C 0.636 177.531 176.870 0.042 0.000 1.079 34 L CA 1.571 56.426 54.840 0.024 0.000 0.752 34 L CB -0.478 41.591 42.059 0.017 0.000 0.906 34 L HN 0.507 nan 8.230 nan 0.000 0.436 35 K N -0.319 120.101 120.400 0.034 0.000 2.276 35 K HA -0.006 4.314 4.320 0.000 0.000 0.285 35 K C 0.550 177.194 176.600 0.073 0.000 1.062 35 K CA -0.237 56.083 56.287 0.056 0.000 0.918 35 K CB 0.772 33.291 32.500 0.032 0.000 1.055 35 K HN 0.122 nan 8.250 nan 0.000 0.477 36 Y N 2.499 122.796 120.300 -0.005 0.000 2.151 36 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 36 Y C 1.657 177.552 175.900 -0.007 0.000 1.166 36 Y CA 2.351 60.448 58.100 -0.004 0.000 1.163 36 Y CB 0.017 38.475 38.460 -0.002 0.000 0.974 36 Y HN 0.735 nan 8.280 nan 0.000 0.511 37 G N 0.765 109.602 108.800 0.062 0.000 3.262 37 G HA2 -0.118 3.842 3.960 0.000 0.000 0.228 37 G HA3 -0.118 3.842 3.960 0.000 0.000 0.228 37 G C 0.045 174.908 174.900 -0.062 0.000 1.197 37 G CA -0.252 44.831 45.100 -0.029 0.000 0.819 37 G HN 0.347 nan 8.290 nan 0.000 0.531 38 N N 1.336 119.991 118.700 -0.075 0.000 2.292 38 N HA -0.023 4.717 4.740 0.000 0.000 0.258 38 N C -0.562 174.901 175.510 -0.077 0.000 1.261 38 N CA 0.895 53.907 53.050 -0.062 0.000 0.845 38 N CB 0.486 38.936 38.487 -0.061 0.000 1.064 38 N HN 0.398 nan 8.380 nan 0.000 0.471 39 E N 1.797 121.961 120.200 -0.060 0.000 2.378 39 E HA 0.232 4.582 4.350 0.000 0.000 0.283 39 E C -1.634 174.931 176.600 -0.058 0.000 0.979 39 E CA -0.646 55.715 56.400 -0.065 0.000 0.795 39 E CB 1.659 31.321 29.700 -0.063 0.000 1.221 39 E HN 0.262 nan 8.360 nan 0.000 0.428 40 V N 4.697 124.570 119.914 -0.068 0.000 2.617 40 V HA 0.386 4.506 4.120 0.000 0.000 0.298 40 V C 0.633 176.681 176.094 -0.076 0.000 1.048 40 V CA -0.446 61.812 62.300 -0.070 0.000 0.964 40 V CB 1.211 32.985 31.823 -0.081 0.000 1.004 40 V HN 0.580 nan 8.190 nan 0.000 0.466 41 I N 3.026 123.554 120.570 -0.069 0.000 3.194 41 I HA 0.301 4.471 4.170 0.000 0.000 0.283 41 I C -0.091 175.969 176.117 -0.094 0.000 1.199 41 I CA -0.339 60.920 61.300 -0.068 0.000 1.328 41 I CB 0.435 38.404 38.000 -0.052 0.000 1.404 41 I HN 0.493 nan 8.210 nan 0.000 0.618 42 L N 3.867 125.040 121.223 -0.084 0.000 2.295 42 L HA 0.312 4.652 4.340 0.000 0.000 0.288 42 L C 0.105 176.923 176.870 -0.088 0.000 1.079 42 L CA 0.154 54.932 54.840 -0.103 0.000 0.830 42 L CB 0.060 42.073 42.059 -0.076 0.000 1.200 42 L HN 0.619 nan 8.230 nan 0.000 0.438 43 K N 3.807 124.131 120.400 -0.126 0.000 2.297 43 K HA 0.406 4.726 4.320 0.000 0.000 0.286 43 K C -1.031 175.571 176.600 0.003 0.000 1.053 43 K CA -0.083 56.165 56.287 -0.064 0.000 0.940 43 K CB 0.405 32.852 32.500 -0.088 0.000 1.019 43 K HN 0.748 nan 8.250 nan 0.000 0.475 44 T N 5.884 120.455 114.554 0.028 0.000 3.011 44 T HA 0.323 4.673 4.350 0.000 0.000 0.303 44 T C -2.265 172.461 174.700 0.044 0.000 0.997 44 T CA -1.169 60.959 62.100 0.048 0.000 1.007 44 T CB 1.522 70.403 68.868 0.022 0.000 1.017 44 T HN 0.596 nan 8.240 nan 0.000 0.443 45 P HA 0.634 nan 4.420 nan 0.000 0.276 45 P C -1.391 176.006 177.300 0.161 0.000 1.261 45 P CA -0.550 62.597 63.100 0.078 0.000 0.800 45 P CB 0.834 32.560 31.700 0.043 0.000 1.066 46 F N -0.469 119.462 119.950 -0.030 0.000 2.569 46 F HA 0.469 4.996 4.527 0.000 0.000 0.312 46 F C 0.168 175.948 175.800 -0.033 0.000 1.109 46 F CA -0.194 57.787 58.000 -0.032 0.000 0.919 46 F CB 1.490 40.465 39.000 -0.041 0.000 1.211 46 F HN 0.710 nan 8.300 nan 0.000 0.446 47 A N 3.455 125.801 122.820 -0.791 0.000 2.832 47 A HA 0.153 4.473 4.320 0.000 0.000 0.280 47 A C 1.673 179.078 177.584 -0.297 0.000 1.464 47 A CA 1.668 53.292 52.037 -0.689 0.000 0.804 47 A CB -2.217 16.209 19.000 -0.957 0.000 1.020 47 A HN 2.782 nan 8.150 nan 0.000 0.563 48 G N -3.738 104.960 108.800 -0.170 0.000 2.175 48 G HA2 0.046 4.006 3.960 0.000 0.000 0.244 48 G HA3 0.046 4.006 3.960 0.000 0.000 0.244 48 G C 0.495 175.369 174.900 -0.044 0.000 0.982 48 G CA 1.091 46.139 45.100 -0.086 0.000 0.641 48 G HN 2.319 nan 8.290 nan 0.000 0.527 49 T N -0.885 113.644 114.554 -0.041 0.000 2.901 49 T HA 0.660 5.010 4.350 0.000 0.000 0.293 49 T C 0.934 175.641 174.700 0.012 0.000 1.084 49 T CA 0.274 62.370 62.100 -0.006 0.000 1.008 49 T CB 1.781 70.643 68.868 -0.010 0.000 1.170 49 T HN 0.792 nan 8.240 nan 0.000 0.509 50 S N -0.748 114.963 115.700 0.019 0.000 2.539 50 S HA 0.252 4.722 4.470 0.000 0.000 0.221 50 S C 0.717 175.325 174.600 0.014 0.000 0.987 50 S CA -0.509 57.705 58.200 0.022 0.000 0.929 50 S CB 0.051 63.265 63.200 0.022 0.000 0.832 50 S HN 0.479 nan 8.310 nan 0.000 0.492 51 S N 2.697 118.401 115.700 0.007 0.000 2.617 51 S HA 0.315 4.785 4.470 0.000 0.000 0.269 51 S C -0.384 174.151 174.600 -0.107 0.000 1.292 51 S CA -0.397 57.797 58.200 -0.009 0.000 1.010 51 S CB 0.704 63.948 63.200 0.072 0.000 0.944 51 S HN 0.442 nan 8.310 nan 0.000 0.536 52 D N 1.061 121.391 120.400 -0.115 0.000 2.441 52 D HA 0.113 4.753 4.640 0.000 0.000 0.221 52 D C 0.492 176.564 176.300 -0.381 0.000 1.156 52 D CA -0.180 53.725 54.000 -0.158 0.000 0.896 52 D CB 0.280 41.042 40.800 -0.065 0.000 1.028 52 D HN 0.490 nan 8.370 nan 0.000 0.509 53 E N 2.649 122.521 120.200 -0.547 0.000 2.511 53 E HA -0.026 4.324 4.350 0.000 0.000 0.196 53 E C 1.219 177.616 176.600 -0.338 0.000 1.066 53 E CA 0.442 56.298 56.400 -0.906 0.000 0.871 53 E CB 0.296 29.607 29.700 -0.649 0.000 0.863 53 E HN 0.633 nan 8.360 nan 0.000 0.520 54 M N 0.061 119.563 119.600 -0.163 0.000 2.414 54 M HA 0.164 4.644 4.480 0.000 0.000 0.251 54 M C 0.851 177.154 176.300 0.006 0.000 1.116 54 M CA -0.221 55.051 55.300 -0.046 0.000 1.056 54 M CB 0.553 33.131 32.600 -0.037 0.000 1.388 54 M HN -0.087 nan 8.290 nan 0.000 0.487 55 A N 1.158 123.982 122.820 0.006 0.000 2.477 55 A HA 0.216 4.536 4.320 0.000 0.000 0.246 55 A C 1.177 178.824 177.584 0.105 0.000 1.078 55 A CA -0.182 51.888 52.037 0.054 0.000 0.770 55 A CB 0.155 19.190 19.000 0.058 0.000 1.011 55 A HN 0.465 nan 8.150 nan 0.000 0.494 56 L N 1.085 122.358 121.223 0.084 0.000 2.079 56 L HA -0.197 4.143 4.340 0.000 0.000 0.210 56 L C 2.440 179.366 176.870 0.094 0.000 1.081 56 L CA 1.989 56.881 54.840 0.087 0.000 0.752 56 L CB -0.385 41.704 42.059 0.050 0.000 0.896 56 L HN 1.014 nan 8.230 nan 0.000 0.433 57 E N -0.593 119.664 120.200 0.094 0.000 2.267 57 E HA -0.274 4.076 4.350 0.000 0.000 0.197 57 E C 1.941 178.604 176.600 0.105 0.000 0.998 57 E CA 1.248 57.699 56.400 0.085 0.000 0.830 57 E CB -0.043 29.704 29.700 0.079 0.000 0.751 57 E HN 0.550 nan 8.360 nan 0.000 0.491 58 Y N -0.783 119.519 120.300 0.003 0.000 2.239 58 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 58 Y C 1.992 177.885 175.900 -0.011 0.000 1.126 58 Y CA 1.015 59.113 58.100 -0.003 0.000 1.128 58 Y CB -0.132 38.331 38.460 0.005 0.000 1.066 58 Y HN -0.096 nan 8.280 nan 0.000 0.516 59 V N 1.492 121.580 119.914 0.289 0.000 2.287 59 V HA -0.348 3.772 4.120 0.000 0.000 0.248 59 V C 2.198 178.300 176.094 0.013 0.000 1.053 59 V CA 2.199 64.600 62.300 0.168 0.000 1.027 59 V CB -0.869 31.057 31.823 0.172 0.000 0.646 59 V HN 0.456 nan 8.190 nan 0.000 0.447 60 L N -0.776 120.438 121.223 -0.014 0.000 2.552 60 L HA -0.016 4.324 4.340 0.000 0.000 0.227 60 L C 2.032 178.790 176.870 -0.186 0.000 1.146 60 L CA 0.965 55.731 54.840 -0.124 0.000 0.858 60 L CB -0.495 41.476 42.059 -0.146 0.000 0.969 60 L HN 0.303 nan 8.230 nan 0.000 0.451 61 K N -0.025 120.283 120.400 -0.154 0.000 2.374 61 K HA 0.189 4.509 4.320 0.000 0.000 0.196 61 K C 0.342 176.820 176.600 -0.204 0.000 1.023 61 K CA -0.206 55.975 56.287 -0.178 0.000 1.103 61 K CB 0.628 33.040 32.500 -0.147 0.000 0.848 61 K HN 0.081 nan 8.250 nan 0.000 0.528 62 I N 3.796 124.242 120.570 -0.206 0.000 2.634 62 I HA 0.067 4.237 4.170 0.000 0.000 0.284 62 I C -1.987 174.040 176.117 -0.150 0.000 1.124 62 I CA -2.850 58.336 61.300 -0.190 0.000 1.417 62 I CB 0.193 38.102 38.000 -0.152 0.000 1.396 62 I HN -0.081 nan 8.210 nan 0.000 0.571 63 P HA 0.105 nan 4.420 nan 0.000 0.271 63 P C -0.889 176.375 177.300 -0.061 0.000 1.216 63 P CA -0.265 62.778 63.100 -0.095 0.000 0.771 63 P CB 0.695 32.353 31.700 -0.070 0.000 0.864 64 N N 2.531 121.198 118.700 -0.055 0.000 2.564 64 N HA 0.086 4.826 4.740 0.000 0.000 0.248 64 N C -0.693 174.902 175.510 0.142 0.000 0.986 64 N CA -0.403 52.642 53.050 -0.008 0.000 0.921 64 N CB 0.836 39.255 38.487 -0.114 0.000 1.136 64 N HN 0.466 nan 8.380 nan 0.000 0.509 65 Y N 3.484 123.809 120.300 0.043 0.000 2.465 65 Y HA 0.096 4.646 4.550 0.000 0.000 0.331 65 Y C 0.194 176.191 175.900 0.161 0.000 1.102 65 Y CA -0.212 57.921 58.100 0.055 0.000 1.358 65 Y CB -0.007 38.436 38.460 -0.028 0.000 1.213 65 Y HN 0.505 nan 8.280 nan 0.000 0.525 66 F N 1.805 121.381 119.950 -0.623 0.000 2.915 66 F HA 0.535 5.062 4.527 0.000 0.000 0.347 66 F C -0.317 175.229 175.800 -0.422 0.000 1.104 66 F CA -0.015 57.694 58.000 -0.486 0.000 1.126 66 F CB 0.114 39.000 39.000 -0.190 0.000 1.145 66 F HN 0.414 nan 8.300 nan 0.000 0.541 67 S N 0.867 115.904 115.700 -1.106 0.000 2.578 67 S HA 0.730 5.200 4.470 0.000 0.000 0.272 67 S C -1.632 172.786 174.600 -0.304 0.000 1.145 67 S CA -0.847 57.004 58.200 -0.582 0.000 0.835 67 S CB 1.688 64.615 63.200 -0.455 0.000 1.104 67 S HN 0.643 nan 8.310 nan 0.000 0.458 68 R N 1.036 121.526 120.500 -0.018 0.000 2.739 68 R HA 0.851 5.191 4.340 0.000 0.000 0.271 68 R C -1.375 175.037 176.300 0.187 0.000 1.010 68 R CA -0.902 55.200 56.100 0.004 0.000 0.897 68 R CB 0.899 31.226 30.300 0.046 0.000 1.236 68 R HN 0.602 nan 8.270 nan 0.000 0.466 69 F N -1.595 118.325 119.950 -0.049 0.000 2.789 69 F HA 0.677 5.204 4.527 0.000 0.000 0.319 69 F C -1.501 174.322 175.800 0.037 0.000 1.168 69 F CA -1.411 56.614 58.000 0.041 0.000 0.934 69 F CB 1.352 40.417 39.000 0.108 0.000 1.375 69 F HN 0.227 nan 8.300 nan 0.000 0.480 70 K N 0.538 121.127 120.400 0.315 0.000 2.221 70 K HA 0.467 4.787 4.320 0.000 0.000 0.243 70 K C -2.150 174.684 176.600 0.390 0.000 0.968 70 K CA -0.723 55.685 56.287 0.201 0.000 0.846 70 K CB 2.527 35.127 32.500 0.167 0.000 1.141 70 K HN 0.807 nan 8.250 nan 0.000 0.434 71 Y N 0.487 120.857 120.300 0.117 0.000 2.396 71 Y HA 0.354 4.904 4.550 0.000 0.000 0.332 71 Y C -0.835 175.116 175.900 0.085 0.000 1.034 71 Y CA -0.968 57.225 58.100 0.154 0.000 1.057 71 Y CB 1.306 39.881 38.460 0.191 0.000 1.220 71 Y HN 0.744 nan 8.280 nan 0.000 0.440 72 S N 1.456 117.162 115.700 0.011 0.000 2.776 72 S HA 0.402 4.872 4.470 0.000 0.000 0.292 72 S C 0.320 174.843 174.600 -0.128 0.000 1.187 72 S CA -0.166 57.972 58.200 -0.104 0.000 0.834 72 S CB 0.906 64.115 63.200 0.016 0.000 1.199 72 S HN 0.765 nan 8.310 nan 0.000 0.514 73 S N -0.469 115.191 115.700 -0.066 0.000 2.507 73 S HA -0.004 4.466 4.470 0.000 0.000 0.235 73 S C 1.248 175.852 174.600 0.007 0.000 0.988 73 S CA 1.330 59.508 58.200 -0.035 0.000 0.944 73 S CB -0.847 62.347 63.200 -0.010 0.000 0.762 73 S HN 0.738 nan 8.310 nan 0.000 0.526 74 T N 1.967 116.538 114.554 0.028 0.000 3.057 74 T HA 0.230 4.580 4.350 0.000 0.000 0.254 74 T C 0.503 175.253 174.700 0.083 0.000 1.094 74 T CA 0.043 62.174 62.100 0.052 0.000 1.088 74 T CB -0.141 68.758 68.868 0.052 0.000 0.934 74 T HN 0.440 nan 8.240 nan 0.000 0.497 75 S N 1.919 117.692 115.700 0.121 0.000 2.549 75 S HA 0.350 4.820 4.470 0.000 0.000 0.283 75 S C -0.062 174.628 174.600 0.150 0.000 1.320 75 S CA -0.214 58.096 58.200 0.183 0.000 1.058 75 S CB 0.472 63.885 63.200 0.354 0.000 0.882 75 S HN 0.306 nan 8.310 nan 0.000 0.498 76 L N 3.293 124.590 121.223 0.124 0.000 2.352 76 L HA 0.456 4.796 4.340 0.000 0.000 0.269 76 L C -2.384 174.542 176.870 0.094 0.000 1.034 76 L CA -2.744 52.153 54.840 0.095 0.000 0.806 76 L CB 0.632 42.733 42.059 0.071 0.000 1.244 76 L HN 0.311 nan 8.230 nan 0.000 0.447 77 P HA 0.013 nan 4.420 nan 0.000 0.264 77 P C -0.399 176.934 177.300 0.055 0.000 1.193 77 P CA 0.184 63.323 63.100 0.066 0.000 0.763 77 P CB 0.337 32.068 31.700 0.052 0.000 0.810 78 K N -0.250 120.179 120.400 0.050 0.000 3.553 78 K HA -0.230 4.090 4.320 0.000 0.000 0.303 78 K C 0.344 176.969 176.600 0.042 0.000 1.327 78 K CA 0.844 57.156 56.287 0.042 0.000 0.983 78 K CB -1.769 30.756 32.500 0.040 0.000 1.275 78 K HN 0.652 nan 8.250 nan 0.000 0.453 79 Q N 1.685 121.515 119.800 0.050 0.000 2.297 79 Q HA 0.218 4.558 4.340 0.000 0.000 0.267 79 Q C -0.324 175.696 176.000 0.033 0.000 1.006 79 Q CA -0.080 55.753 55.803 0.050 0.000 0.896 79 Q CB 0.812 29.593 28.738 0.073 0.000 1.186 79 Q HN 0.065 nan 8.270 nan 0.000 0.392 80 V N 7.081 127.008 119.914 0.021 0.000 2.479 80 V HA -0.056 4.064 4.120 0.000 0.000 0.281 80 V C 1.123 177.212 176.094 -0.008 0.000 1.031 80 V CA 0.446 62.744 62.300 -0.003 0.000 1.038 80 V CB 0.665 32.480 31.823 -0.012 0.000 0.981 80 V HN 0.865 nan 8.190 nan 0.000 0.478 81 L N 4.146 125.338 121.223 -0.052 0.000 2.463 81 L HA 0.312 4.652 4.340 0.000 0.000 0.219 81 L C 0.303 177.077 176.870 -0.161 0.000 1.088 81 L CA 0.409 55.210 54.840 -0.064 0.000 0.849 81 L CB 0.235 42.247 42.059 -0.077 0.000 1.012 81 L HN 0.685 nan 8.230 nan 0.000 0.468 82 W N -0.136 120.868 121.300 -0.493 0.000 3.499 82 W HA 0.389 5.048 4.660 0.000 0.000 0.288 82 W C -1.350 175.008 176.519 -0.269 0.000 1.258 82 W CA -0.606 56.444 57.345 -0.491 0.000 1.203 82 W CB 1.050 29.864 29.460 -1.076 0.000 1.325 82 W HN -0.130 nan 8.180 nan 0.000 0.564 83 T N 1.281 115.365 114.554 -0.783 0.000 2.883 83 T HA 0.787 5.137 4.350 0.000 0.000 0.301 83 T C -1.243 172.705 174.700 -1.253 0.000 1.158 83 T CA -0.784 60.862 62.100 -0.758 0.000 1.007 83 T CB 1.648 70.326 68.868 -0.315 0.000 1.186 83 T HN 0.800 nan 8.240 nan 0.000 0.499 84 S N 1.828 117.058 115.700 -0.784 0.000 2.533 84 S HA 0.696 5.166 4.470 0.000 0.000 0.271 84 S C -3.137 171.484 174.600 0.034 0.000 1.143 84 S CA -1.195 56.769 58.200 -0.394 0.000 0.891 84 S CB 1.882 64.903 63.200 -0.298 0.000 1.105 84 S HN 0.733 nan 8.310 nan 0.000 0.468 85 P HA 0.240 nan 4.420 nan 0.000 0.278 85 P C -0.791 176.751 177.300 0.405 0.000 1.238 85 P CA -0.388 62.879 63.100 0.278 0.000 0.794 85 P CB 0.736 32.345 31.700 -0.152 0.000 0.955 86 V N 5.891 126.116 119.914 0.519 0.000 2.353 86 V HA 0.291 4.411 4.120 0.000 0.000 0.264 86 V C 0.527 176.971 176.094 0.585 0.000 1.049 86 V CA 0.375 62.982 62.300 0.513 0.000 0.896 86 V CB -0.861 31.251 31.823 0.483 0.000 1.025 86 V HN 0.847 nan 8.190 nan 0.000 0.475 87 H N 5.416 124.549 119.070 0.105 0.000 2.935 87 H HA 0.323 4.879 4.556 0.000 0.000 0.297 87 H C -3.028 172.045 175.328 -0.424 0.000 1.423 87 H CA -1.496 54.410 56.048 -0.238 0.000 1.161 87 H CB 1.469 31.263 29.762 0.053 0.000 1.841 87 H HN 0.270 nan 8.280 nan 0.000 0.506 88 P HA 0.053 nan 4.420 nan 0.000 0.257 88 P C 0.076 177.055 177.300 -0.535 0.000 1.241 88 P CA 0.297 62.997 63.100 -0.667 0.000 0.816 88 P CB 0.610 32.007 31.700 -0.506 0.000 1.150 89 Q N 0.783 120.232 119.800 -0.585 0.000 3.247 89 Q HA 0.192 4.532 4.340 0.000 0.000 0.326 89 Q C -0.216 175.665 176.000 -0.199 0.000 1.402 89 Q CA -0.345 55.363 55.803 -0.158 0.000 0.994 89 Q CB -0.495 28.381 28.738 0.230 0.000 1.647 89 Q HN 0.206 nan 8.270 nan 0.000 0.523 90 I N 2.520 122.901 120.570 -0.315 0.000 2.379 90 I HA 0.169 4.339 4.170 0.000 0.000 0.290 90 I C 0.478 176.533 176.117 -0.105 0.000 1.063 90 I CA -0.671 60.493 61.300 -0.226 0.000 1.351 90 I CB 0.142 37.869 38.000 -0.455 0.000 1.410 90 I HN 0.252 nan 8.210 nan 0.000 0.505 91 I N 5.622 126.189 120.570 -0.006 0.000 2.982 91 I HA 0.730 4.900 4.170 0.000 0.000 0.312 91 I C -0.318 175.766 176.117 -0.054 0.000 1.041 91 I CA -0.969 60.295 61.300 -0.060 0.000 1.053 91 I CB 1.894 39.902 38.000 0.014 0.000 1.248 91 I HN 0.291 nan 8.210 nan 0.000 0.471 92 R N 1.821 122.242 120.500 -0.132 0.000 2.960 92 R HA 0.432 4.772 4.340 0.000 0.000 0.249 92 R C -0.938 175.277 176.300 -0.142 0.000 1.192 92 R CA -0.988 55.045 56.100 -0.110 0.000 1.035 92 R CB 0.789 31.018 30.300 -0.118 0.000 1.234 92 R HN 0.748 nan 8.270 nan 0.000 0.493 93 N N 1.030 119.673 118.700 -0.095 0.000 2.473 93 N HA 0.088 4.828 4.740 0.000 0.000 0.291 93 N C -0.894 174.568 175.510 -0.081 0.000 1.083 93 N CA -0.252 52.749 53.050 -0.083 0.000 0.951 93 N CB 0.748 39.228 38.487 -0.011 0.000 1.164 93 N HN 0.305 nan 8.380 nan 0.000 0.480 94 H N 2.523 121.600 119.070 0.012 0.000 2.683 94 H HA 0.065 4.621 4.556 0.000 0.000 0.339 94 H C 1.087 176.422 175.328 0.011 0.000 1.081 94 H CA -0.164 55.889 56.048 0.008 0.000 1.432 94 H CB 1.648 31.422 29.762 0.020 0.000 1.462 94 H HN 0.284 nan 8.280 nan 0.000 0.557 95 V N 2.803 122.802 119.914 0.141 0.000 2.446 95 V HA -0.164 3.956 4.120 0.000 0.000 0.244 95 V C 2.217 178.350 176.094 0.064 0.000 1.039 95 V CA 2.215 64.563 62.300 0.080 0.000 1.045 95 V CB -0.231 31.625 31.823 0.054 0.000 0.681 95 V HN 0.872 nan 8.190 nan 0.000 0.459 96 T N -3.245 111.341 114.554 0.053 0.000 3.148 96 T HA 0.162 4.512 4.350 0.000 0.000 0.253 96 T C 0.276 174.989 174.700 0.022 0.000 1.134 96 T CA 0.236 62.351 62.100 0.025 0.000 1.051 96 T CB 0.285 69.154 68.868 0.002 0.000 0.959 96 T HN 0.126 nan 8.240 nan 0.000 0.525 97 V N 0.422 120.363 119.914 0.046 0.000 3.087 97 V HA 0.417 4.537 4.120 0.000 0.000 0.306 97 V C -0.477 175.669 176.094 0.085 0.000 1.187 97 V CA -0.965 61.359 62.300 0.040 0.000 0.999 97 V CB 2.738 34.551 31.823 -0.016 0.000 1.049 97 V HN 0.092 nan 8.190 nan 0.000 0.431 98 V N 3.679 123.634 119.914 0.069 0.000 2.908 98 V HA 0.199 4.319 4.120 0.000 0.000 0.369 98 V C 0.287 176.432 176.094 0.085 0.000 1.259 98 V CA -0.600 61.746 62.300 0.076 0.000 1.406 98 V CB -0.400 31.454 31.823 0.051 0.000 1.475 98 V HN 0.925 nan 8.190 nan 0.000 0.587 99 D N 1.018 121.494 120.400 0.125 0.000 2.339 99 D HA 0.268 4.908 4.640 0.000 0.000 0.245 99 D C 1.159 177.531 176.300 0.120 0.000 1.115 99 D CA 0.255 54.331 54.000 0.126 0.000 0.917 99 D CB 2.512 43.416 40.800 0.174 0.000 1.192 99 D HN 0.154 nan 8.370 nan 0.000 0.428 100 A N 2.049 124.923 122.820 0.091 0.000 1.897 100 A HA -0.002 4.318 4.320 0.000 0.000 0.215 100 A C -0.276 177.368 177.584 0.098 0.000 1.181 100 A CA 0.878 52.959 52.037 0.073 0.000 0.620 100 A CB -1.445 17.576 19.000 0.036 0.000 0.821 100 A HN 0.522 nan 8.150 nan 0.000 0.443 101 P HA 0.068 nan 4.420 nan 0.000 0.216 101 P C 1.098 178.534 177.300 0.227 0.000 1.150 101 P CA 1.766 64.978 63.100 0.187 0.000 0.837 101 P CB -0.166 31.645 31.700 0.185 0.000 0.786 102 G N -1.057 107.823 108.800 0.134 0.000 2.681 102 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 102 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 102 G C -0.954 173.643 174.900 -0.505 0.000 1.353 102 G CA -0.363 44.632 45.100 -0.176 0.000 0.872 102 G HN 0.489 nan 8.290 nan 0.000 0.557 103 Q N 1.025 120.389 119.800 -0.727 0.000 2.322 103 Q HA 0.667 5.007 4.340 0.000 0.000 0.265 103 Q C -2.182 173.443 176.000 -0.626 0.000 0.985 103 Q CA -1.928 53.471 55.803 -0.672 0.000 0.849 103 Q CB 2.139 30.560 28.738 -0.528 0.000 1.274 103 Q HN 0.576 nan 8.270 nan 0.000 0.449 104 P HA 0.125 nan 4.420 nan 0.000 0.277 104 P C -0.594 176.435 177.300 -0.451 0.000 1.240 104 P CA -0.252 62.303 63.100 -0.910 0.000 0.798 104 P CB 0.960 31.706 31.700 -1.589 0.000 0.979 105 T N -0.669 113.702 114.554 -0.305 0.000 2.754 105 T HA 0.128 4.478 4.350 0.000 0.000 0.286 105 T C 1.502 176.117 174.700 -0.142 0.000 0.997 105 T CA -0.797 61.190 62.100 -0.188 0.000 0.982 105 T CB 0.183 68.957 68.868 -0.156 0.000 1.027 105 T HN 0.306 nan 8.240 nan 0.000 0.529 106 L N 0.031 121.200 121.223 -0.091 0.000 2.012 106 L HA -0.067 4.273 4.340 0.000 0.000 0.210 106 L C 2.508 179.385 176.870 0.013 0.000 1.073 106 L CA 1.641 56.471 54.840 -0.017 0.000 0.748 106 L CB -0.628 41.416 42.059 -0.025 0.000 0.891 106 L HN 0.702 nan 8.230 nan 0.000 0.431 107 L N 0.233 121.404 121.223 -0.087 0.000 2.042 107 L HA -0.187 4.153 4.340 0.000 0.000 0.210 107 L C 2.585 179.416 176.870 -0.065 0.000 1.076 107 L CA 2.174 56.935 54.840 -0.131 0.000 0.749 107 L CB -0.735 41.156 42.059 -0.280 0.000 0.893 107 L HN 0.252 nan 8.230 nan 0.000 0.432 108 A N -1.847 120.924 122.820 -0.082 0.000 1.929 108 A HA -0.237 4.083 4.320 0.000 0.000 0.216 108 A C 2.257 179.917 177.584 0.128 0.000 1.176 108 A CA 1.546 53.586 52.037 0.006 0.000 0.628 108 A CB -1.057 17.900 19.000 -0.071 0.000 0.816 108 A HN 0.604 nan 8.150 nan 0.000 0.444 109 Y N 0.610 120.846 120.300 -0.107 0.000 2.133 109 Y HA -0.073 4.477 4.550 0.000 0.000 0.287 109 Y C 2.698 178.769 175.900 0.285 0.000 1.134 109 Y CA 1.376 59.481 58.100 0.008 0.000 1.133 109 Y CB -0.573 37.861 38.460 -0.044 0.000 0.987 109 Y HN 0.300 nan 8.280 nan 0.000 0.502 110 A N -0.501 122.543 122.820 0.373 0.000 1.877 110 A HA -0.216 4.104 4.320 0.000 0.000 0.216 110 A C 2.263 180.141 177.584 0.491 0.000 1.186 110 A CA 2.650 54.947 52.037 0.434 0.000 0.620 110 A CB -1.607 17.571 19.000 0.297 0.000 0.822 110 A HN 0.594 nan 8.150 nan 0.000 0.443 111 T N -2.781 111.980 114.554 0.344 0.000 3.007 111 T HA 0.086 4.436 4.350 0.000 0.000 0.270 111 T C 1.693 176.656 174.700 0.438 0.000 1.107 111 T CA 1.256 63.608 62.100 0.421 0.000 1.118 111 T CB -0.599 68.441 68.868 0.286 0.000 0.889 111 T HN 0.434 nan 8.240 nan 0.000 0.506 112 G N 0.133 109.100 108.800 0.279 0.000 2.535 112 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 112 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 112 G C 0.837 175.638 174.900 -0.166 0.000 1.122 112 G CA -0.042 45.115 45.100 0.094 0.000 0.769 112 G HN 0.569 nan 8.290 nan 0.000 0.549 113 F N -0.469 119.482 119.950 0.002 0.000 2.811 113 F HA 0.370 4.897 4.527 0.000 0.000 0.301 113 F C 0.180 175.629 175.800 -0.584 0.000 1.151 113 F CA -0.143 57.664 58.000 -0.321 0.000 1.412 113 F CB 0.112 38.831 39.000 -0.467 0.000 1.113 113 F HN -0.086 nan 8.300 nan 0.000 0.579 114 F N -0.813 119.232 119.950 0.158 0.000 2.577 114 F HA 0.354 4.881 4.527 0.000 0.000 0.318 114 F C 1.056 176.924 175.800 0.112 0.000 1.065 114 F CA -1.419 56.650 58.000 0.114 0.000 0.929 114 F CB 1.512 40.608 39.000 0.159 0.000 1.237 114 F HN -0.447 nan 8.300 nan 0.000 0.468 115 K N 0.469 120.983 120.400 0.189 0.000 2.262 115 K HA 0.109 4.429 4.320 0.000 0.000 0.200 115 K C -0.630 176.266 176.600 0.493 0.000 1.049 115 K CA 0.868 57.275 56.287 0.200 0.000 0.979 115 K CB 0.260 32.744 32.500 -0.025 0.000 0.773 115 K HN 0.456 nan 8.250 nan 0.000 0.474 116 Y N 0.208 120.673 120.300 0.275 0.000 2.468 116 Y HA 0.361 4.911 4.550 0.000 0.000 0.342 116 Y C -0.205 175.914 175.900 0.366 0.000 1.021 116 Y CA -2.112 56.139 58.100 0.251 0.000 1.079 116 Y CB 0.879 39.360 38.460 0.035 0.000 1.226 116 Y HN 0.076 nan 8.280 nan 0.000 0.460 117 W N 2.452 123.954 121.300 0.336 0.000 3.075 117 W HA 0.821 5.481 4.660 0.000 0.000 0.334 117 W C -1.634 174.764 176.519 -0.202 0.000 1.243 117 W CA -1.303 56.068 57.345 0.042 0.000 1.170 117 W CB 2.091 31.613 29.460 0.103 0.000 1.452 117 W HN 0.706 nan 8.180 nan 0.000 0.572 118 R N 1.456 121.604 120.500 -0.586 0.000 2.709 118 R HA 0.750 5.090 4.340 0.000 0.000 0.270 118 R C -0.416 175.214 176.300 -1.116 0.000 1.038 118 R CA -0.347 54.884 56.100 -1.448 0.000 0.872 118 R CB 1.198 30.451 30.300 -1.745 0.000 1.259 118 R HN 1.513 nan 8.270 nan 0.000 0.473 119 G N -0.222 107.973 108.800 -1.009 0.000 2.381 119 G HA2 0.320 4.280 3.960 0.000 0.000 0.672 119 G HA3 0.320 4.280 3.960 0.000 0.000 0.672 119 G C -0.590 174.500 174.900 0.316 0.000 1.324 119 G CA -0.547 44.410 45.100 -0.238 0.000 0.975 119 G HN 0.899 nan 8.290 nan 0.000 0.593 120 G N -1.148 107.840 108.800 0.312 0.000 2.476 120 G HA2 0.650 4.610 3.960 0.000 0.000 0.269 120 G HA3 0.650 4.610 3.960 0.000 0.000 0.269 120 G C -0.200 174.881 174.900 0.302 0.000 1.195 120 G CA -0.551 44.731 45.100 0.305 0.000 0.843 120 G HN 0.851 nan 8.290 nan 0.000 0.545 121 L N 1.176 122.518 121.223 0.197 0.000 2.341 121 L HA 0.408 4.748 4.340 0.000 0.000 0.278 121 L C -0.350 176.457 176.870 -0.105 0.000 1.005 121 L CA -1.036 53.785 54.840 -0.032 0.000 0.818 121 L CB 2.394 44.421 42.059 -0.054 0.000 1.259 121 L HN 0.181 nan 8.230 nan 0.000 0.418 122 V N 2.953 122.711 119.914 -0.260 0.000 2.407 122 V HA 0.348 4.468 4.120 0.000 0.000 0.278 122 V C -0.896 174.986 176.094 -0.353 0.000 1.037 122 V CA -0.475 61.728 62.300 -0.162 0.000 0.900 122 V CB 1.083 32.838 31.823 -0.113 0.000 0.983 122 V HN 0.400 nan 8.190 nan 0.000 0.459 123 Y N 1.761 122.071 120.300 0.017 0.000 2.364 123 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 123 Y C 0.529 176.377 175.900 -0.087 0.000 0.975 123 Y CA -0.629 57.447 58.100 -0.040 0.000 1.089 123 Y CB 2.309 40.786 38.460 0.027 0.000 1.192 123 Y HN 0.517 nan 8.280 nan 0.000 0.454 124 T N 4.516 119.002 114.554 -0.113 0.000 2.812 124 T HA 0.519 4.869 4.350 0.000 0.000 0.282 124 T C -1.182 173.310 174.700 -0.346 0.000 0.990 124 T CA -0.651 61.395 62.100 -0.090 0.000 0.960 124 T CB 0.206 69.048 68.868 -0.043 0.000 0.948 124 T HN 0.227 nan 8.240 nan 0.000 0.438 125 F N 3.004 122.930 119.950 -0.041 0.000 2.411 125 F HA 0.487 5.014 4.527 0.000 0.000 0.352 125 F C 0.972 176.589 175.800 -0.304 0.000 1.123 125 F CA -1.049 56.790 58.000 -0.268 0.000 1.044 125 F CB 1.224 40.033 39.000 -0.319 0.000 1.135 125 F HN 0.185 nan 8.300 nan 0.000 0.461 126 R N 4.105 124.439 120.500 -0.276 0.000 2.275 126 R HA 0.376 4.716 4.340 0.000 0.000 0.326 126 R C -1.591 174.512 176.300 -0.328 0.000 0.973 126 R CA -0.627 55.365 56.100 -0.180 0.000 0.854 126 R CB 0.832 31.048 30.300 -0.139 0.000 1.156 126 R HN 0.423 nan 8.270 nan 0.000 0.487 127 F N 2.271 122.192 119.950 -0.048 0.000 2.404 127 F HA 0.134 4.661 4.527 0.000 0.000 0.359 127 F C 0.751 176.501 175.800 -0.084 0.000 1.134 127 F CA -0.757 57.196 58.000 -0.080 0.000 1.160 127 F CB 1.120 40.105 39.000 -0.026 0.000 1.186 127 F HN 0.148 nan 8.300 nan 0.000 0.526 128 V N 5.538 125.445 119.914 -0.011 0.000 2.313 128 V HA 0.213 4.333 4.120 0.000 0.000 0.252 128 V C 0.057 176.124 176.094 -0.045 0.000 1.112 128 V CA -0.353 61.927 62.300 -0.033 0.000 0.984 128 V CB -0.847 30.927 31.823 -0.083 0.000 1.157 128 V HN 0.783 nan 8.190 nan 0.000 0.493 129 K N 2.234 122.632 120.400 -0.003 0.000 2.430 129 K HA 0.830 5.150 4.320 0.000 0.000 0.268 129 K C -0.339 176.346 176.600 0.143 0.000 1.043 129 K CA -0.873 55.395 56.287 -0.032 0.000 0.899 129 K CB 1.989 34.450 32.500 -0.065 0.000 1.472 129 K HN 0.353 nan 8.250 nan 0.000 0.451 130 T N -2.197 112.593 114.554 0.394 0.000 2.938 130 T HA 0.295 4.645 4.350 0.000 0.000 0.285 130 T C 0.346 175.161 174.700 0.191 0.000 1.028 130 T CA -0.916 61.364 62.100 0.300 0.000 1.005 130 T CB 0.840 69.908 68.868 0.333 0.000 1.157 130 T HN 0.514 nan 8.240 nan 0.000 0.550 131 N N -0.401 118.327 118.700 0.047 0.000 2.521 131 N HA 0.046 4.786 4.740 0.000 0.000 0.188 131 N C -0.035 175.114 175.510 -0.602 0.000 1.146 131 N CA 0.435 53.329 53.050 -0.259 0.000 0.893 131 N CB -0.315 37.953 38.487 -0.365 0.000 0.975 131 N HN 0.609 nan 8.380 nan 0.000 0.451 132 Y N -0.610 119.665 120.300 -0.042 0.000 2.507 132 Y HA 0.217 4.767 4.550 0.000 0.000 0.254 132 Y C 0.511 176.285 175.900 -0.210 0.000 1.171 132 Y CA -0.336 57.689 58.100 -0.126 0.000 1.238 132 Y CB 0.095 38.459 38.460 -0.160 0.000 1.148 132 Y HN 0.022 nan 8.280 nan 0.000 0.525 133 H N -0.010 119.066 119.070 0.010 0.000 2.467 133 H HA 0.506 5.062 4.556 0.000 0.000 0.331 133 H C -0.451 174.843 175.328 -0.056 0.000 1.120 133 H CA -0.378 55.657 56.048 -0.021 0.000 1.270 133 H CB 2.205 31.951 29.762 -0.026 0.000 1.466 133 H HN -0.052 nan 8.280 nan 0.000 0.504 134 S N 1.664 117.395 115.700 0.052 0.000 2.619 134 S HA 0.663 5.133 4.470 0.000 0.000 0.280 134 S C -0.576 174.031 174.600 0.012 0.000 1.150 134 S CA -0.300 57.906 58.200 0.010 0.000 0.978 134 S CB 1.291 64.483 63.200 -0.012 0.000 1.041 134 S HN 1.016 nan 8.310 nan 0.000 0.485 135 G N 2.957 111.782 108.800 0.041 0.000 2.547 135 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 135 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 135 G C -2.049 172.922 174.900 0.118 0.000 1.471 135 G CA -0.786 44.386 45.100 0.120 0.000 0.798 135 G HN 0.710 nan 8.290 nan 0.000 0.504 136 R N -0.459 120.118 120.500 0.128 0.000 2.599 136 R HA 0.771 5.111 4.340 0.000 0.000 0.295 136 R C -1.206 175.098 176.300 0.006 0.000 0.963 136 R CA -0.652 55.467 56.100 0.031 0.000 0.883 136 R CB 2.465 32.774 30.300 0.014 0.000 1.171 136 R HN 0.405 nan 8.270 nan 0.000 0.450 137 V N 2.841 122.700 119.914 -0.093 0.000 3.040 137 V HA 0.386 4.506 4.120 0.000 0.000 0.312 137 V C -1.232 174.807 176.094 -0.092 0.000 1.115 137 V CA -0.672 61.536 62.300 -0.153 0.000 0.998 137 V CB 2.408 34.066 31.823 -0.276 0.000 1.042 137 V HN 0.819 nan 8.190 nan 0.000 0.433 138 Q N 3.251 123.010 119.800 -0.069 0.000 2.356 138 Q HA 0.725 5.065 4.340 0.000 0.000 0.270 138 Q C -1.660 174.321 176.000 -0.032 0.000 1.058 138 Q CA -0.697 55.087 55.803 -0.032 0.000 0.802 138 Q CB 2.456 31.195 28.738 0.002 0.000 1.303 138 Q HN 0.637 nan 8.270 nan 0.000 0.444 139 I N 3.084 123.636 120.570 -0.029 0.000 2.339 139 I HA 0.366 4.536 4.170 0.000 0.000 0.290 139 I C -0.312 175.856 176.117 0.086 0.000 0.994 139 I CA -0.553 60.732 61.300 -0.025 0.000 1.191 139 I CB 1.728 39.661 38.000 -0.112 0.000 1.343 139 I HN 0.804 nan 8.210 nan 0.000 0.458 140 T N 2.676 117.326 114.554 0.160 0.000 2.893 140 T HA 0.556 4.906 4.350 0.000 0.000 0.291 140 T C -0.827 174.045 174.700 0.286 0.000 1.028 140 T CA -0.677 61.525 62.100 0.171 0.000 0.995 140 T CB 2.233 71.181 68.868 0.133 0.000 1.051 140 T HN 0.221 nan 8.240 nan 0.000 0.470 141 F N 2.867 122.812 119.950 -0.008 0.000 2.426 141 F HA 0.445 4.972 4.527 0.000 0.000 0.348 141 F C -0.421 175.307 175.800 -0.120 0.000 1.124 141 F CA -1.632 56.401 58.000 0.056 0.000 1.008 141 F CB 0.885 39.945 39.000 0.099 0.000 1.139 141 F HN 0.725 nan 8.300 nan 0.000 0.452 142 H N 7.115 126.061 119.070 -0.206 0.000 2.539 142 H HA 0.254 4.810 4.556 0.000 0.000 0.247 142 H C -2.516 172.475 175.328 -0.562 0.000 1.363 142 H CA -1.705 54.135 56.048 -0.347 0.000 1.371 142 H CB 0.585 30.287 29.762 -0.100 0.000 1.438 142 H HN 0.367 nan 8.280 nan 0.000 0.523 143 P HA -0.076 nan 4.420 nan 0.000 0.268 143 P C 0.086 177.213 177.300 -0.287 0.000 1.205 143 P CA -0.103 62.654 63.100 -0.572 0.000 0.771 143 P CB 0.626 31.977 31.700 -0.581 0.000 0.858 144 F N -1.876 117.494 119.950 -0.967 0.000 3.018 144 F HA -0.188 4.339 4.527 0.000 0.000 0.287 144 F C 0.408 175.601 175.800 -1.011 0.000 0.813 144 F CA 0.655 57.638 58.000 -1.694 0.000 1.209 144 F CB -2.168 36.214 39.000 -1.029 0.000 1.321 144 F HN 0.266 nan 8.300 nan 0.000 0.477 145 V N -1.068 118.641 119.914 -0.342 0.000 2.760 145 V HA 0.968 5.088 4.120 0.000 0.000 0.309 145 V C 0.292 176.502 176.094 0.193 0.000 1.077 145 V CA 0.091 62.386 62.300 -0.008 0.000 0.910 145 V CB 1.821 33.637 31.823 -0.012 0.000 1.008 145 V HN 0.546 nan 8.190 nan 0.000 0.424 146 G N 3.643 112.613 108.800 0.284 0.000 2.528 146 G HA2 0.354 4.314 3.960 0.000 0.000 0.289 146 G HA3 0.354 4.314 3.960 0.000 0.000 0.289 146 G C 0.143 175.106 174.900 0.105 0.000 1.192 146 G CA 0.147 45.430 45.100 0.305 0.000 0.921 146 G HN 1.399 nan 8.290 nan 0.000 0.512 147 Y N -1.567 118.805 120.300 0.119 0.000 2.421 147 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 147 Y C 1.646 177.539 175.900 -0.012 0.000 1.136 147 Y CA 1.223 59.330 58.100 0.012 0.000 1.255 147 Y CB -0.168 38.273 38.460 -0.030 0.000 0.991 147 Y HN 0.302 nan 8.280 nan 0.000 0.552 148 D N 0.460 120.770 120.400 -0.150 0.000 2.312 148 D HA -0.099 4.541 4.640 0.000 0.000 0.211 148 D C 0.791 177.088 176.300 -0.005 0.000 0.964 148 D CA 1.057 55.047 54.000 -0.018 0.000 0.877 148 D CB -0.132 40.601 40.800 -0.112 0.000 0.924 148 D HN 0.523 nan 8.370 nan 0.000 0.515 149 D N -0.462 119.927 120.400 -0.019 0.000 2.369 149 D HA -0.024 4.616 4.640 0.000 0.000 0.211 149 D C 2.011 178.286 176.300 -0.041 0.000 1.077 149 D CA 0.137 54.127 54.000 -0.017 0.000 0.842 149 D CB 0.872 41.668 40.800 -0.006 0.000 0.947 149 D HN 0.183 nan 8.370 nan 0.000 0.509 150 V N -2.563 117.306 119.914 -0.074 0.000 3.354 150 V HA 0.237 4.357 4.120 0.000 0.000 0.258 150 V C 0.807 176.843 176.094 -0.096 0.000 1.159 150 V CA 0.264 62.448 62.300 -0.192 0.000 1.125 150 V CB -0.327 31.239 31.823 -0.429 0.000 0.774 150 V HN -0.112 nan 8.190 nan 0.000 0.464 151 M N 2.057 121.637 119.600 -0.032 0.000 2.578 151 M HA 0.546 5.026 4.480 0.000 0.000 0.321 151 M C -0.521 175.785 176.300 0.010 0.000 1.182 151 M CA -0.761 54.538 55.300 -0.001 0.000 0.965 151 M CB 1.802 34.413 32.600 0.019 0.000 1.694 151 M HN 0.334 nan 8.290 nan 0.000 0.461 152 D N -0.172 120.238 120.400 0.016 0.000 2.511 152 D HA 0.231 4.871 4.640 0.000 0.000 0.276 152 D C 0.851 177.164 176.300 0.022 0.000 1.220 152 D CA -0.577 53.434 54.000 0.018 0.000 1.077 152 D CB 0.187 40.999 40.800 0.020 0.000 1.126 152 D HN 0.624 nan 8.370 nan 0.000 0.583 153 S N -1.502 114.210 115.700 0.021 0.000 2.469 153 S HA -0.149 4.321 4.470 0.000 0.000 0.238 153 S C 0.607 175.222 174.600 0.025 0.000 0.998 153 S CA 0.719 58.932 58.200 0.022 0.000 0.957 153 S CB -0.397 62.815 63.200 0.019 0.000 0.764 153 S HN 0.474 nan 8.310 nan 0.000 0.514 154 D N 1.047 121.463 120.400 0.025 0.000 2.340 154 D HA 0.262 4.902 4.640 0.000 0.000 0.217 154 D C 1.348 177.666 176.300 0.031 0.000 1.081 154 D CA 0.625 54.642 54.000 0.028 0.000 0.842 154 D CB 0.164 40.981 40.800 0.028 0.000 0.934 154 D HN 0.579 nan 8.370 nan 0.000 0.511 155 G N 1.272 110.091 108.800 0.030 0.000 2.148 155 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 155 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 155 G C 0.300 175.217 174.900 0.029 0.000 0.981 155 G CA 0.077 45.196 45.100 0.030 0.000 0.670 155 G HN 0.141 nan 8.290 nan 0.000 0.528 156 K N 0.129 120.546 120.400 0.028 0.000 2.143 156 K HA 0.670 4.990 4.320 0.000 0.000 0.272 156 K C 0.769 177.385 176.600 0.026 0.000 1.001 156 K CA -1.009 55.296 56.287 0.030 0.000 0.915 156 K CB 1.254 33.773 32.500 0.032 0.000 1.047 156 K HN 0.339 nan 8.250 nan 0.000 0.458 157 I N 3.256 123.845 120.570 0.030 0.000 2.754 157 I HA 0.088 4.258 4.170 0.000 0.000 0.285 157 I C -0.358 175.789 176.117 0.050 0.000 1.166 157 I CA -0.289 61.031 61.300 0.033 0.000 1.417 157 I CB 0.499 38.533 38.000 0.057 0.000 1.382 157 I HN 0.390 nan 8.210 nan 0.000 0.588 158 V N 4.537 124.483 119.914 0.053 0.000 2.864 158 V HA 0.619 4.739 4.120 0.000 0.000 0.314 158 V C 0.344 176.509 176.094 0.117 0.000 1.073 158 V CA -0.911 61.430 62.300 0.069 0.000 0.956 158 V CB 1.724 33.571 31.823 0.040 0.000 1.023 158 V HN 0.959 nan 8.190 nan 0.000 0.435 159 R N 0.788 121.371 120.500 0.138 0.000 3.641 159 R HA -0.161 4.179 4.340 0.000 0.000 0.286 159 R C 0.676 177.133 176.300 0.262 0.000 1.153 159 R CA 0.949 57.192 56.100 0.238 0.000 0.775 159 R CB -1.576 28.812 30.300 0.147 0.000 1.215 159 R HN 1.091 nan 8.270 nan 0.000 0.474 160 D N 0.489 120.992 120.400 0.170 0.000 2.350 160 D HA -0.153 4.487 4.640 0.000 0.000 0.216 160 D C 0.849 177.173 176.300 0.040 0.000 0.968 160 D CA 1.106 55.176 54.000 0.117 0.000 0.894 160 D CB 0.085 40.946 40.800 0.101 0.000 0.909 160 D HN 0.496 nan 8.370 nan 0.000 0.520 161 E N -0.082 120.124 120.200 0.010 0.000 2.274 161 E HA -0.118 4.232 4.350 0.000 0.000 0.194 161 E C 1.033 177.519 176.600 -0.189 0.000 0.996 161 E CA 0.664 56.981 56.400 -0.137 0.000 0.840 161 E CB -0.582 28.949 29.700 -0.281 0.000 0.772 161 E HN 0.471 nan 8.360 nan 0.000 0.491 162 Y N 0.152 120.390 120.300 -0.104 0.000 2.490 162 Y HA 0.106 4.656 4.550 0.000 0.000 0.281 162 Y C 0.715 176.491 175.900 -0.207 0.000 1.174 162 Y CA -0.398 57.615 58.100 -0.144 0.000 1.295 162 Y CB 0.342 38.730 38.460 -0.120 0.000 1.062 162 Y HN -0.090 nan 8.280 nan 0.000 0.522 163 V N -4.800 115.065 119.914 -0.082 0.000 2.960 163 V HA 0.423 4.543 4.120 0.000 0.000 0.315 163 V C -0.714 175.286 176.094 -0.157 0.000 1.087 163 V CA -2.001 60.192 62.300 -0.178 0.000 0.982 163 V CB 1.026 32.643 31.823 -0.345 0.000 1.039 163 V HN -0.031 nan 8.190 nan 0.000 0.437 164 Y N 2.108 122.381 120.300 -0.045 0.000 2.620 164 Y HA 0.452 5.002 4.550 0.000 0.000 0.330 164 Y C 0.840 176.754 175.900 0.024 0.000 1.186 164 Y CA 0.803 58.917 58.100 0.023 0.000 1.467 164 Y CB 0.502 39.022 38.460 0.100 0.000 1.262 164 Y HN 0.849 nan 8.280 nan 0.000 0.550 165 R N 1.687 122.291 120.500 0.173 0.000 2.651 165 R HA 0.728 5.068 4.340 0.000 0.000 0.278 165 R C -2.539 173.823 176.300 0.102 0.000 1.010 165 R CA -0.758 55.407 56.100 0.108 0.000 0.896 165 R CB 1.432 31.756 30.300 0.039 0.000 1.211 165 R HN 0.441 nan 8.270 nan 0.000 0.456 166 V N 4.182 124.145 119.914 0.081 0.000 2.378 166 V HA 0.321 4.441 4.120 0.000 0.000 0.288 166 V C -0.372 175.735 176.094 0.023 0.000 1.016 166 V CA -0.817 61.519 62.300 0.060 0.000 0.840 166 V CB 1.697 33.561 31.823 0.069 0.000 0.994 166 V HN 0.579 nan 8.190 nan 0.000 0.431 167 V N 6.308 126.230 119.914 0.013 0.000 2.339 167 V HA 0.233 4.353 4.120 0.000 0.000 0.261 167 V C 0.141 176.221 176.094 -0.023 0.000 1.058 167 V CA -0.324 61.972 62.300 -0.008 0.000 0.897 167 V CB 1.314 33.135 31.823 -0.003 0.000 1.052 167 V HN 0.627 nan 8.190 nan 0.000 0.480 168 V N 4.200 124.082 119.914 -0.053 0.000 2.364 168 V HA 0.255 4.375 4.120 0.000 0.000 0.272 168 V C 0.131 176.154 176.094 -0.119 0.000 1.036 168 V CA -0.526 61.721 62.300 -0.089 0.000 0.880 168 V CB 1.504 33.248 31.823 -0.133 0.000 0.991 168 V HN 0.834 nan 8.190 nan 0.000 0.460 169 D N 5.184 125.531 120.400 -0.088 0.000 2.295 169 D HA 0.339 4.979 4.640 0.000 0.000 0.248 169 D C -0.469 175.763 176.300 -0.113 0.000 1.154 169 D CA -0.035 53.919 54.000 -0.076 0.000 0.857 169 D CB 0.909 41.681 40.800 -0.046 0.000 1.117 169 D HN 0.433 nan 8.370 nan 0.000 0.468 170 L N 5.395 126.545 121.223 -0.121 0.000 2.283 170 L HA 0.489 4.829 4.340 0.000 0.000 0.281 170 L C 1.349 178.175 176.870 -0.073 0.000 1.033 170 L CA -0.419 54.334 54.840 -0.145 0.000 0.848 170 L CB 1.145 43.070 42.059 -0.223 0.000 1.226 170 L HN 0.393 nan 8.230 nan 0.000 0.429 171 R N 0.417 120.874 120.500 -0.071 0.000 3.275 171 R HA 0.157 4.497 4.340 0.000 0.000 0.154 171 R C 0.438 176.689 176.300 -0.082 0.000 0.843 171 R CA -0.224 55.833 56.100 -0.072 0.000 1.027 171 R CB 0.494 30.748 30.300 -0.076 0.000 1.423 171 R HN 0.479 nan 8.270 nan 0.000 0.530 172 D N 0.790 121.148 120.400 -0.070 0.000 2.422 172 D HA 0.055 4.695 4.640 0.000 0.000 0.218 172 D C 0.081 176.364 176.300 -0.029 0.000 1.047 172 D CA 0.291 54.256 54.000 -0.057 0.000 0.885 172 D CB 0.615 41.382 40.800 -0.055 0.000 1.035 172 D HN 0.159 nan 8.370 nan 0.000 0.502 173 Q N 0.633 120.412 119.800 -0.035 0.000 2.392 173 Q HA 0.131 4.471 4.340 0.000 0.000 0.262 173 Q C 0.908 176.906 176.000 -0.004 0.000 1.003 173 Q CA 0.563 56.354 55.803 -0.020 0.000 0.888 173 Q CB 0.959 29.673 28.738 -0.040 0.000 1.260 173 Q HN 0.150 nan 8.270 nan 0.000 0.435 174 T N -2.243 112.347 114.554 0.060 0.000 3.080 174 T HA 0.191 4.541 4.350 0.000 0.000 0.280 174 T C -0.046 174.822 174.700 0.280 0.000 0.926 174 T CA -0.376 61.812 62.100 0.146 0.000 0.883 174 T CB 0.506 69.435 68.868 0.101 0.000 1.194 174 T HN 0.580 nan 8.240 nan 0.000 0.541 175 E N 0.297 120.636 120.200 0.232 0.000 2.331 175 E HA 0.678 5.028 4.350 0.000 0.000 0.275 175 E C -1.949 174.807 176.600 0.260 0.000 0.895 175 E CA -1.033 55.523 56.400 0.259 0.000 0.753 175 E CB 2.164 31.945 29.700 0.136 0.000 1.216 175 E HN 0.349 nan 8.360 nan 0.000 0.434 176 A N 2.538 125.561 122.820 0.338 0.000 2.398 176 A HA 0.695 5.015 4.320 0.000 0.000 0.301 176 A C -1.072 176.705 177.584 0.321 0.000 1.041 176 A CA -0.533 51.688 52.037 0.306 0.000 0.711 176 A CB 2.125 21.336 19.000 0.351 0.000 1.240 176 A HN 0.458 nan 8.150 nan 0.000 0.420 177 T N 2.428 117.120 114.554 0.230 0.000 2.881 177 T HA 0.659 5.009 4.350 0.000 0.000 0.290 177 T C -0.904 173.910 174.700 0.190 0.000 1.000 177 T CA -0.332 61.889 62.100 0.203 0.000 0.978 177 T CB 1.078 70.014 68.868 0.115 0.000 0.997 177 T HN 1.304 nan 8.240 nan 0.000 0.443 178 L N 0.288 121.644 121.223 0.222 0.000 2.540 178 L HA 0.919 5.259 4.340 0.000 0.000 0.256 178 L C -1.193 175.783 176.870 0.178 0.000 1.001 178 L CA -1.198 53.751 54.840 0.182 0.000 0.843 178 L CB 0.931 43.108 42.059 0.197 0.000 1.436 178 L HN 0.344 nan 8.230 nan 0.000 0.410 179 V N 1.443 121.425 119.914 0.113 0.000 2.394 179 V HA 0.574 4.694 4.120 0.000 0.000 0.282 179 V C -0.101 176.031 176.094 0.062 0.000 1.031 179 V CA -0.652 61.705 62.300 0.094 0.000 0.881 179 V CB 1.589 33.445 31.823 0.055 0.000 0.982 179 V HN 0.594 nan 8.190 nan 0.000 0.451 180 V N 8.212 128.170 119.914 0.073 0.000 2.348 180 V HA 0.300 4.420 4.120 0.000 0.000 0.270 180 V C -1.758 174.297 176.094 -0.065 0.000 1.037 180 V CA -1.487 60.719 62.300 -0.156 0.000 0.872 180 V CB 1.387 33.042 31.823 -0.280 0.000 1.002 180 V HN 0.771 nan 8.190 nan 0.000 0.464 181 P HA 0.098 nan 4.420 nan 0.000 0.274 181 P C -0.429 177.001 177.300 0.217 0.000 1.231 181 P CA -0.457 62.704 63.100 0.103 0.000 0.790 181 P CB 0.753 32.495 31.700 0.071 0.000 0.951 182 F N 2.175 122.191 119.950 0.110 0.000 2.578 182 F HA 0.139 4.666 4.527 0.000 0.000 0.381 182 F C 0.067 175.946 175.800 0.131 0.000 1.069 182 F CA 1.099 59.173 58.000 0.123 0.000 1.231 182 F CB 0.039 39.053 39.000 0.023 0.000 1.086 182 F HN 0.143 nan 8.300 nan 0.000 0.564 183 T N 5.218 119.586 114.554 -0.310 0.000 2.963 183 T HA 0.425 4.775 4.350 0.000 0.000 0.328 183 T C -0.954 173.534 174.700 -0.352 0.000 1.048 183 T CA -0.638 61.365 62.100 -0.162 0.000 1.033 183 T CB 0.792 69.750 68.868 0.149 0.000 1.010 183 T HN 0.612 nan 8.240 nan 0.000 0.469 184 S N 2.351 117.778 115.700 -0.454 0.000 2.537 184 S HA 0.497 4.967 4.470 0.000 0.000 0.270 184 S C 0.466 174.984 174.600 -0.136 0.000 1.142 184 S CA -0.771 57.185 58.200 -0.407 0.000 0.870 184 S CB 1.062 63.725 63.200 -0.895 0.000 1.112 184 S HN 0.574 nan 8.310 nan 0.000 0.466 185 L N 2.273 123.465 121.223 -0.051 0.000 2.395 185 L HA 0.160 4.500 4.340 0.000 0.000 0.218 185 L C 0.969 177.810 176.870 -0.048 0.000 1.130 185 L CA 0.710 55.551 54.840 0.001 0.000 0.826 185 L CB -0.406 41.677 42.059 0.039 0.000 0.941 185 L HN 0.807 nan 8.230 nan 0.000 0.451 186 T N -4.936 109.561 114.554 -0.095 0.000 2.829 186 T HA 0.353 4.703 4.350 0.000 0.000 0.280 186 T C -2.078 172.596 174.700 -0.042 0.000 0.999 186 T CA -2.011 60.044 62.100 -0.076 0.000 0.983 186 T CB 2.037 70.835 68.868 -0.117 0.000 0.968 186 T HN -0.265 nan 8.240 nan 0.000 0.446 187 P HA -0.020 nan 4.420 nan 0.000 0.218 187 P C -0.628 176.393 177.300 -0.465 0.000 1.146 187 P CA 1.189 64.198 63.100 -0.151 0.000 0.813 187 P CB -0.085 31.543 31.700 -0.120 0.000 0.778 188 Y N -1.941 118.270 120.300 -0.148 0.000 2.512 188 Y HA 0.436 4.986 4.550 0.000 0.000 0.348 188 Y C 0.754 176.435 175.900 -0.365 0.000 0.990 188 Y CA -1.094 56.825 58.100 -0.302 0.000 1.033 188 Y CB 1.513 39.742 38.460 -0.386 0.000 1.259 188 Y HN -0.461 nan 8.280 nan 0.000 0.461 189 K N 0.996 121.170 120.400 -0.377 0.000 2.211 189 K HA 0.672 4.992 4.320 0.000 0.000 0.237 189 K C -1.019 175.484 176.600 -0.161 0.000 1.002 189 K CA -0.942 55.097 56.287 -0.413 0.000 0.885 189 K CB 2.259 34.293 32.500 -0.777 0.000 1.136 189 K HN 0.406 nan 8.250 nan 0.000 0.448 190 V N 1.024 121.000 119.914 0.104 0.000 2.481 190 V HA 0.136 4.256 4.120 0.000 0.000 0.286 190 V C 0.013 176.616 176.094 0.849 0.000 1.042 190 V CA -0.876 61.681 62.300 0.429 0.000 0.928 190 V CB 1.455 33.438 31.823 0.268 0.000 0.986 190 V HN 0.745 nan 8.190 nan 0.000 0.462 191 C N 5.189 124.980 119.300 0.818 0.000 2.540 191 C HA 0.491 4.951 4.460 0.000 0.000 0.377 191 C C 1.225 176.560 174.990 0.576 0.000 1.274 191 C CA -0.868 58.567 59.018 0.695 0.000 1.718 191 C CB -0.881 27.151 27.740 0.487 0.000 2.391 191 C HN 0.986 nan 8.230 nan 0.000 0.565 192 A N 3.857 127.032 122.820 0.591 0.000 2.548 192 A HA 0.249 4.569 4.320 0.000 0.000 0.247 192 A C 0.315 177.944 177.584 0.075 0.000 1.067 192 A CA 0.425 52.582 52.037 0.200 0.000 0.757 192 A CB 0.092 19.122 19.000 0.051 0.000 0.996 192 A HN 0.867 nan 8.150 nan 0.000 0.504 193 D N 0.892 121.275 120.400 -0.028 0.000 2.437 193 D HA 0.464 5.104 4.640 0.000 0.000 0.259 193 D C 0.509 176.763 176.300 -0.076 0.000 1.118 193 D CA -0.097 53.851 54.000 -0.088 0.000 1.017 193 D CB 1.448 42.207 40.800 -0.069 0.000 1.120 193 D HN 0.544 nan 8.370 nan 0.000 0.541 194 V N -0.385 119.473 119.914 -0.093 0.000 3.185 194 V HA 0.456 4.576 4.120 0.000 0.000 0.305 194 V C 0.162 176.389 176.094 0.221 0.000 1.090 194 V CA -0.320 62.003 62.300 0.039 0.000 1.107 194 V CB 0.060 31.875 31.823 -0.015 0.000 1.061 194 V HN 0.460 nan 8.190 nan 0.000 0.480 195 F N -0.140 119.898 119.950 0.146 0.000 2.593 195 F HA 0.694 5.221 4.527 0.000 0.000 0.320 195 F C -0.435 175.423 175.800 0.096 0.000 1.060 195 F CA -1.396 56.707 58.000 0.172 0.000 0.940 195 F CB 1.563 40.567 39.000 0.006 0.000 1.268 195 F HN 0.495 nan 8.300 nan 0.000 0.475 196 N N 1.234 119.775 118.700 -0.263 0.000 2.401 196 N HA 0.111 4.851 4.740 0.000 0.000 0.255 196 N C 0.611 175.824 175.510 -0.495 0.000 1.110 196 N CA 0.340 52.980 53.050 -0.683 0.000 0.949 196 N CB 1.214 39.392 38.487 -0.516 0.000 1.110 196 N HN 0.783 nan 8.380 nan 0.000 0.490 197 S N 2.009 117.317 115.700 -0.653 0.000 2.562 197 S HA 0.238 4.708 4.470 0.000 0.000 0.221 197 S C 0.837 175.333 174.600 -0.173 0.000 0.975 197 S CA -0.026 57.976 58.200 -0.330 0.000 0.918 197 S CB 0.068 63.063 63.200 -0.341 0.000 0.772 197 S HN 0.571 nan 8.310 nan 0.000 0.531 198 A N 1.713 124.386 122.820 -0.246 0.000 2.326 198 A HA 0.686 5.006 4.320 0.000 0.000 0.303 198 A C -0.280 177.178 177.584 -0.209 0.000 1.164 198 A CA -0.948 50.968 52.037 -0.202 0.000 0.929 198 A CB 0.454 19.317 19.000 -0.229 0.000 1.363 198 A HN 0.368 nan 8.150 nan 0.000 0.498 199 N N 1.012 119.593 118.700 -0.197 0.000 2.408 199 N HA 0.261 5.001 4.740 0.000 0.000 0.280 199 N C -0.724 174.619 175.510 -0.277 0.000 1.002 199 N CA -0.334 52.604 53.050 -0.188 0.000 0.907 199 N CB 1.356 39.772 38.487 -0.118 0.000 1.161 199 N HN 0.508 nan 8.380 nan 0.000 0.488 200 R N 1.680 121.987 120.500 -0.323 0.000 2.678 200 R HA -0.006 4.334 4.340 0.000 0.000 0.264 200 R C -1.145 175.015 176.300 -0.233 0.000 0.995 200 R CA -0.462 55.391 56.100 -0.412 0.000 1.098 200 R CB 0.264 30.423 30.300 -0.235 0.000 0.949 200 R HN 0.465 nan 8.270 nan 0.000 0.422 201 P HA 0.009 nan 4.420 nan 0.000 0.255 201 P C -0.344 176.751 177.300 -0.341 0.000 1.301 201 P CA 0.476 63.447 63.100 -0.214 0.000 0.817 201 P CB 0.304 31.976 31.700 -0.046 0.000 1.259 202 K N 0.645 120.801 120.400 -0.407 0.000 2.174 202 K HA 0.260 4.580 4.320 0.000 0.000 0.275 202 K C -1.158 175.073 176.600 -0.614 0.000 1.015 202 K CA -0.484 55.605 56.287 -0.330 0.000 0.933 202 K CB 0.468 32.842 32.500 -0.209 0.000 1.025 202 K HN -0.109 nan 8.250 nan 0.000 0.463 203 Y N 2.395 122.622 120.300 -0.121 0.000 2.361 203 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 203 Y C -0.139 175.621 175.900 -0.235 0.000 0.965 203 Y CA -0.961 57.000 58.100 -0.232 0.000 1.091 203 Y CB 1.854 40.253 38.460 -0.103 0.000 1.182 203 Y HN 0.552 nan 8.280 nan 0.000 0.450 204 N N 3.413 121.950 118.700 -0.271 0.000 2.640 204 N HA 0.180 4.920 4.740 0.000 0.000 0.262 204 N C -1.947 173.351 175.510 -0.354 0.000 1.174 204 N CA -0.621 52.307 53.050 -0.202 0.000 0.791 204 N CB 0.331 38.714 38.487 -0.174 0.000 1.279 204 N HN 0.522 nan 8.380 nan 0.000 0.535 205 Y N 1.139 121.366 120.300 -0.123 0.000 2.335 205 Y HA 0.301 4.851 4.550 0.000 0.000 0.331 205 Y C 0.878 176.631 175.900 -0.245 0.000 1.094 205 Y CA 0.174 58.143 58.100 -0.218 0.000 1.253 205 Y CB 1.008 39.386 38.460 -0.136 0.000 1.203 205 Y HN 0.258 nan 8.280 nan 0.000 0.508 206 E N 4.642 124.683 120.200 -0.266 0.000 2.416 206 E HA 0.365 4.715 4.350 0.000 0.000 0.273 206 E C -2.809 173.767 176.600 -0.041 0.000 0.935 206 E CA -2.572 53.722 56.400 -0.176 0.000 0.784 206 E CB 2.136 31.688 29.700 -0.246 0.000 1.301 206 E HN 0.257 nan 8.360 nan 0.000 0.454 207 P HA 0.096 nan 4.420 nan 0.000 0.275 207 P C -0.666 176.745 177.300 0.185 0.000 1.228 207 P CA -0.089 63.091 63.100 0.134 0.000 0.786 207 P CB 0.706 32.481 31.700 0.126 0.000 0.927 208 R N 1.260 121.773 120.500 0.021 0.000 2.643 208 R HA 0.193 4.533 4.340 0.000 0.000 0.270 208 R C 0.114 176.054 176.300 -0.599 0.000 1.061 208 R CA 0.052 55.935 56.100 -0.362 0.000 1.107 208 R CB 0.021 29.872 30.300 -0.749 0.000 0.999 208 R HN 0.463 nan 8.270 nan 0.000 0.460 209 D N 1.881 121.908 120.400 -0.622 0.000 2.414 209 D HA 0.136 4.776 4.640 0.000 0.000 0.232 209 D C -0.854 175.080 176.300 -0.609 0.000 1.070 209 D CA -0.480 53.258 54.000 -0.437 0.000 0.839 209 D CB 0.457 41.157 40.800 -0.167 0.000 1.079 209 D HN 0.333 nan 8.370 nan 0.000 0.521 210 F N 3.413 123.227 119.950 -0.226 0.000 2.833 210 F HA 0.154 4.681 4.527 0.000 0.000 0.327 210 F C 1.892 177.412 175.800 -0.466 0.000 1.184 210 F CA -0.346 57.386 58.000 -0.447 0.000 1.328 210 F CB 0.090 38.543 39.000 -0.911 0.000 1.440 210 F HN 0.409 nan 8.300 nan 0.000 0.569 211 K N -1.132 118.934 120.400 -0.556 0.000 2.296 211 K HA 0.106 4.426 4.320 0.000 0.000 0.200 211 K C 0.171 176.502 176.600 -0.448 0.000 1.048 211 K CA 0.730 56.362 56.287 -1.091 0.000 0.966 211 K CB 0.235 32.259 32.500 -0.793 0.000 0.754 211 K HN 0.241 nan 8.250 nan 0.000 0.466 212 V N 0.976 120.802 119.914 -0.146 0.000 2.841 212 V HA 0.188 4.308 4.120 0.000 0.000 0.310 212 V C -1.741 174.512 176.094 0.266 0.000 1.090 212 V CA -1.105 61.218 62.300 0.039 0.000 0.930 212 V CB 1.656 33.469 31.823 -0.016 0.000 1.014 212 V HN 0.164 nan 8.190 nan 0.000 0.425 213 Y N 5.066 125.473 120.300 0.178 0.000 2.504 213 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 213 Y C -0.165 175.771 175.900 0.059 0.000 0.974 213 Y CA -0.307 57.902 58.100 0.181 0.000 1.232 213 Y CB 0.387 38.849 38.460 0.004 0.000 1.108 213 Y HN 0.933 nan 8.280 nan 0.000 0.509 214 D N 1.112 121.433 120.400 -0.132 0.000 2.812 214 D HA 0.138 4.778 4.640 0.000 0.000 0.318 214 D C -0.005 176.168 176.300 -0.210 0.000 1.234 214 D CA -0.733 53.194 54.000 -0.123 0.000 0.989 214 D CB -0.002 40.780 40.800 -0.030 0.000 1.442 214 D HN 0.351 nan 8.370 nan 0.000 0.537 215 N N -1.684 116.937 118.700 -0.132 0.000 2.609 215 N HA -0.084 4.656 4.740 0.000 0.000 0.190 215 N C 1.029 176.484 175.510 -0.092 0.000 1.157 215 N CA 1.356 54.328 53.050 -0.130 0.000 0.918 215 N CB -0.480 37.956 38.487 -0.085 0.000 0.978 215 N HN 0.531 nan 8.380 nan 0.000 0.448 216 T N -5.318 109.200 114.554 -0.059 0.000 3.040 216 T HA 0.112 4.462 4.350 0.000 0.000 0.250 216 T C 1.249 176.006 174.700 0.094 0.000 1.058 216 T CA 0.661 62.757 62.100 -0.007 0.000 0.988 216 T CB -0.196 68.645 68.868 -0.044 0.000 0.993 216 T HN 0.336 nan 8.240 nan 0.000 0.519 217 T N -1.327 113.286 114.554 0.099 0.000 2.993 217 T HA 0.096 4.446 4.350 0.000 0.000 0.260 217 T C 1.249 176.166 174.700 0.362 0.000 0.939 217 T CA 0.486 62.819 62.100 0.388 0.000 0.886 217 T CB -0.062 69.060 68.868 0.423 0.000 1.209 217 T HN 0.335 nan 8.240 nan 0.000 0.518 218 D N 2.633 122.908 120.400 -0.208 0.000 2.378 218 D HA -0.149 4.491 4.640 0.000 0.000 0.222 218 D C 1.844 177.913 176.300 -0.385 0.000 0.980 218 D CA 0.542 54.160 54.000 -0.637 0.000 0.907 218 D CB -0.253 39.733 40.800 -1.357 0.000 0.899 218 D HN 0.610 nan 8.370 nan 0.000 0.527 219 Q N -0.331 119.228 119.800 -0.403 0.000 2.451 219 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 219 Q C 0.952 176.679 176.000 -0.456 0.000 0.947 219 Q CA 0.333 55.825 55.803 -0.517 0.000 0.937 219 Q CB -0.577 27.778 28.738 -0.639 0.000 1.025 219 Q HN 0.397 nan 8.270 nan 0.000 0.511 220 F N 0.484 120.587 119.950 0.254 0.000 2.653 220 F HA 0.301 4.828 4.527 0.000 0.000 0.288 220 F C 0.853 176.973 175.800 0.533 0.000 1.121 220 F CA -0.524 57.727 58.000 0.417 0.000 1.384 220 F CB 0.498 39.761 39.000 0.438 0.000 1.115 220 F HN 0.030 nan 8.300 nan 0.000 0.599 221 F N -1.848 118.224 119.950 0.204 0.000 2.664 221 F HA 0.521 5.048 4.527 0.000 0.000 0.317 221 F C 0.801 176.751 175.800 0.249 0.000 1.108 221 F CA -0.677 57.456 58.000 0.222 0.000 0.957 221 F CB 1.262 40.065 39.000 -0.328 0.000 1.365 221 F HN -0.191 nan 8.300 nan 0.000 0.475 222 T N -1.783 112.846 114.554 0.126 0.000 3.040 222 T HA 0.641 4.991 4.350 0.000 0.000 0.250 222 T C 0.567 175.152 174.700 -0.192 0.000 1.058 222 T CA 0.221 62.286 62.100 -0.059 0.000 0.988 222 T CB -0.046 68.926 68.868 0.174 0.000 0.993 222 T HN 1.737 nan 8.240 nan 0.000 0.519 223 G N 0.246 108.906 108.800 -0.233 0.000 2.302 223 G HA2 0.351 4.311 3.960 0.000 0.000 0.264 223 G HA3 0.351 4.311 3.960 0.000 0.000 0.264 223 G C -1.384 173.764 174.900 0.413 0.000 1.335 223 G CA -0.448 44.611 45.100 -0.068 0.000 0.982 223 G HN 0.318 nan 8.290 nan 0.000 0.473 224 T N 0.517 115.296 114.554 0.376 0.000 2.841 224 T HA 0.603 4.953 4.350 0.000 0.000 0.283 224 T C -0.787 174.183 174.700 0.450 0.000 1.000 224 T CA -0.332 62.001 62.100 0.387 0.000 0.977 224 T CB 1.838 70.864 68.868 0.263 0.000 0.979 224 T HN 0.820 nan 8.240 nan 0.000 0.446 225 L N 2.924 124.346 121.223 0.331 0.000 2.307 225 L HA 0.783 5.123 4.340 0.000 0.000 0.282 225 L C -0.575 176.466 176.870 0.285 0.000 1.051 225 L CA -0.434 54.607 54.840 0.336 0.000 0.804 225 L CB 0.857 42.990 42.059 0.124 0.000 1.197 225 L HN 0.918 nan 8.230 nan 0.000 0.431 226 C N 4.847 124.362 119.300 0.358 0.000 2.698 226 C HA 0.827 5.287 4.460 0.000 0.000 0.309 226 C C -1.102 174.023 174.990 0.225 0.000 1.186 226 C CA -0.534 58.643 59.018 0.266 0.000 1.474 226 C CB 1.445 29.278 27.740 0.156 0.000 2.020 226 C HN 0.627 nan 8.230 nan 0.000 0.474 227 V N 5.497 125.503 119.914 0.153 0.000 2.409 227 V HA 0.735 4.855 4.120 0.000 0.000 0.291 227 V C 0.086 176.134 176.094 -0.076 0.000 1.020 227 V CA -0.041 62.228 62.300 -0.052 0.000 0.848 227 V CB 1.742 33.405 31.823 -0.267 0.000 0.990 227 V HN 1.073 nan 8.190 nan 0.000 0.430 228 S N 3.490 119.160 115.700 -0.051 0.000 2.568 228 S HA 0.909 5.379 4.470 0.000 0.000 0.293 228 S C -0.299 174.259 174.600 -0.070 0.000 1.089 228 S CA -0.560 57.616 58.200 -0.040 0.000 0.945 228 S CB 2.078 65.284 63.200 0.011 0.000 1.077 228 S HN 1.192 nan 8.310 nan 0.000 0.485 229 A N 1.610 124.399 122.820 -0.052 0.000 2.354 229 A HA 0.646 4.966 4.320 0.000 0.000 0.269 229 A C 0.672 178.271 177.584 0.024 0.000 1.109 229 A CA -0.792 51.218 52.037 -0.044 0.000 0.800 229 A CB -0.106 18.949 19.000 0.093 0.000 1.045 229 A HN 0.954 nan 8.150 nan 0.000 0.489 230 L N 1.144 122.388 121.223 0.035 0.000 2.357 230 L HA 0.146 4.486 4.340 0.000 0.000 0.211 230 L C 1.142 178.058 176.870 0.077 0.000 1.075 230 L CA 1.213 56.081 54.840 0.046 0.000 0.830 230 L CB 0.021 42.097 42.059 0.028 0.000 0.996 230 L HN 0.936 nan 8.230 nan 0.000 0.467 231 T N -3.750 110.881 114.554 0.129 0.000 2.864 231 T HA 0.511 4.861 4.350 0.000 0.000 0.299 231 T C -2.912 171.917 174.700 0.215 0.000 1.166 231 T CA -1.911 60.271 62.100 0.136 0.000 1.007 231 T CB 2.180 71.111 68.868 0.105 0.000 1.219 231 T HN -0.302 nan 8.240 nan 0.000 0.506 232 P HA 0.315 nan 4.420 nan 0.000 0.274 232 P C -0.727 176.561 177.300 -0.020 0.000 1.246 232 P CA -0.684 62.480 63.100 0.107 0.000 0.795 232 P CB 0.464 32.194 31.700 0.050 0.000 1.006 233 L N 2.938 123.958 121.223 -0.338 0.000 2.295 233 L HA 0.204 4.544 4.340 0.000 0.000 0.288 233 L C -0.132 176.635 176.870 -0.172 0.000 1.079 233 L CA -0.380 54.170 54.840 -0.483 0.000 0.830 233 L CB -0.204 41.228 42.059 -1.044 0.000 1.200 233 L HN 0.142 nan 8.230 nan 0.000 0.438 234 V N 2.907 122.781 119.914 -0.066 0.000 2.837 234 V HA 1.029 5.149 4.120 0.000 0.000 0.310 234 V C -0.077 176.011 176.094 -0.011 0.000 1.059 234 V CA 0.196 62.481 62.300 -0.025 0.000 1.004 234 V CB 1.386 33.202 31.823 -0.012 0.000 1.045 234 V HN 1.020 nan 8.190 nan 0.000 0.465 235 S N 1.059 116.746 115.700 -0.022 0.000 2.611 235 S HA 0.449 4.919 4.470 0.000 0.000 0.270 235 S C -0.588 173.982 174.600 -0.050 0.000 1.131 235 S CA -0.118 58.043 58.200 -0.065 0.000 0.826 235 S CB 0.948 64.043 63.200 -0.176 0.000 1.095 235 S HN 1.786 nan 8.310 nan 0.000 0.461 236 S N 1.146 116.811 115.700 -0.058 0.000 2.448 236 S HA 0.371 4.841 4.470 0.000 0.000 0.279 236 S C 1.372 175.940 174.600 -0.053 0.000 1.195 236 S CA 0.003 58.176 58.200 -0.045 0.000 1.051 236 S CB 0.010 63.183 63.200 -0.045 0.000 0.948 236 S HN 1.391 nan 8.310 nan 0.000 0.493 237 S N 4.592 120.273 115.700 -0.032 0.000 2.507 237 S HA -0.026 4.444 4.470 0.000 0.000 0.235 237 S C 1.833 176.415 174.600 -0.029 0.000 0.988 237 S CA 0.541 58.727 58.200 -0.024 0.000 0.944 237 S CB -0.415 62.779 63.200 -0.011 0.000 0.762 237 S HN 0.889 nan 8.310 nan 0.000 0.526 238 A N 1.362 124.159 122.820 -0.037 0.000 2.015 238 A HA 0.183 4.503 4.320 0.000 0.000 0.219 238 A C 2.230 179.781 177.584 -0.055 0.000 1.163 238 A CA 1.433 53.446 52.037 -0.040 0.000 0.646 238 A CB -0.523 18.452 19.000 -0.042 0.000 0.806 238 A HN 1.121 nan 8.150 nan 0.000 0.448 239 V N -3.783 116.086 119.914 -0.074 0.000 3.539 239 V HA 0.392 4.512 4.120 0.000 0.000 0.262 239 V C 0.529 176.571 176.094 -0.087 0.000 1.381 239 V CA 0.370 62.613 62.300 -0.096 0.000 1.060 239 V CB -0.410 31.320 31.823 -0.156 0.000 0.842 239 V HN 0.598 nan 8.190 nan 0.000 0.445 240 V N -2.431 117.433 119.914 -0.083 0.000 3.040 240 V HA 0.769 4.889 4.120 0.000 0.000 0.312 240 V C -0.104 175.997 176.094 0.011 0.000 1.115 240 V CA -0.490 61.775 62.300 -0.058 0.000 0.998 240 V CB 1.565 33.268 31.823 -0.200 0.000 1.042 240 V HN 0.165 nan 8.190 nan 0.000 0.433 241 S N 1.740 117.499 115.700 0.100 0.000 2.568 241 S HA 0.194 4.664 4.470 0.000 0.000 0.282 241 S C 1.345 176.055 174.600 0.183 0.000 1.338 241 S CA 0.215 58.484 58.200 0.115 0.000 1.045 241 S CB 1.184 64.447 63.200 0.105 0.000 0.873 241 S HN 1.398 nan 8.310 nan 0.000 0.516 242 S N 0.962 116.721 115.700 0.099 0.000 2.528 242 S HA 0.083 4.553 4.470 0.000 0.000 0.219 242 S C 0.506 175.137 174.600 0.052 0.000 0.985 242 S CA -0.081 58.169 58.200 0.084 0.000 0.914 242 S CB 0.014 63.236 63.200 0.037 0.000 0.776 242 S HN 0.577 nan 8.310 nan 0.000 0.526 243 T N 3.125 117.700 114.554 0.036 0.000 2.861 243 T HA 0.689 5.039 4.350 0.000 0.000 0.287 243 T C -0.328 174.345 174.700 -0.045 0.000 1.003 243 T CA -0.774 61.323 62.100 -0.005 0.000 0.977 243 T CB 1.555 70.436 68.868 0.021 0.000 0.996 243 T HN 0.455 nan 8.240 nan 0.000 0.448 244 I N -0.796 119.724 120.570 -0.083 0.000 2.957 244 I HA 0.734 4.904 4.170 0.000 0.000 0.310 244 I C -1.004 175.068 176.117 -0.074 0.000 1.063 244 I CA -1.078 60.152 61.300 -0.117 0.000 1.033 244 I CB 1.996 39.869 38.000 -0.213 0.000 1.230 244 I HN 0.296 nan 8.210 nan 0.000 0.447 245 D N 2.858 123.191 120.400 -0.111 0.000 2.193 245 D HA 0.512 5.152 4.640 0.000 0.000 0.249 245 D C -0.789 175.334 176.300 -0.295 0.000 1.034 245 D CA -0.109 53.790 54.000 -0.168 0.000 0.902 245 D CB 2.730 43.449 40.800 -0.135 0.000 1.182 245 D HN 0.306 nan 8.370 nan 0.000 0.436 246 V N 2.970 122.552 119.914 -0.553 0.000 2.483 246 V HA 0.336 4.456 4.120 0.000 0.000 0.297 246 V C 0.077 175.735 176.094 -0.726 0.000 1.027 246 V CA -0.757 61.029 62.300 -0.857 0.000 0.855 246 V CB 1.648 32.489 31.823 -1.637 0.000 0.995 246 V HN 0.310 nan 8.190 nan 0.000 0.424 247 L N 5.002 125.932 121.223 -0.487 0.000 2.343 247 L HA 0.769 5.109 4.340 0.000 0.000 0.275 247 L C -0.615 176.059 176.870 -0.326 0.000 1.056 247 L CA -0.847 53.833 54.840 -0.266 0.000 0.804 247 L CB 1.831 43.762 42.059 -0.214 0.000 1.203 247 L HN 0.353 nan 8.230 nan 0.000 0.440 248 V N 1.470 121.213 119.914 -0.285 0.000 2.588 248 V HA 0.453 4.573 4.120 0.000 0.000 0.304 248 V C -0.503 175.469 176.094 -0.203 0.000 1.042 248 V CA -0.722 61.279 62.300 -0.499 0.000 0.877 248 V CB 1.886 33.188 31.823 -0.869 0.000 0.996 248 V HN 0.746 nan 8.190 nan 0.000 0.425 249 E N 1.946 122.112 120.200 -0.056 0.000 2.256 249 E HA 0.771 5.121 4.350 0.000 0.000 0.267 249 E C -1.479 175.196 176.600 0.124 0.000 0.892 249 E CA -0.700 55.788 56.400 0.146 0.000 0.775 249 E CB 3.091 32.813 29.700 0.037 0.000 1.207 249 E HN 0.445 nan 8.360 nan 0.000 0.420 250 V N 2.203 122.120 119.914 0.006 0.000 2.876 250 V HA 0.693 4.813 4.120 0.000 0.000 0.312 250 V C -1.651 174.213 176.094 -0.384 0.000 1.085 250 V CA -0.349 61.708 62.300 -0.404 0.000 0.945 250 V CB 1.675 33.014 31.823 -0.807 0.000 1.017 250 V HN 0.777 nan 8.190 nan 0.000 0.428 251 K N 4.287 124.421 120.400 -0.443 0.000 2.578 251 K HA 0.845 5.165 4.320 0.000 0.000 0.287 251 K C -0.968 175.388 176.600 -0.407 0.000 1.010 251 K CA -0.573 55.492 56.287 -0.371 0.000 0.889 251 K CB 1.804 34.154 32.500 -0.250 0.000 1.514 251 K HN 0.997 nan 8.250 nan 0.000 0.424 252 A N 0.949 123.520 122.820 -0.415 0.000 2.351 252 A HA 0.408 4.728 4.320 0.000 0.000 0.257 252 A C 0.132 177.630 177.584 -0.144 0.000 1.087 252 A CA -0.174 51.618 52.037 -0.408 0.000 0.798 252 A CB 0.941 19.626 19.000 -0.525 0.000 1.033 252 A HN 0.657 nan 8.150 nan 0.000 0.488 253 S N -0.767 114.935 115.700 0.004 0.000 2.694 253 S HA 0.225 4.695 4.470 0.000 0.000 0.278 253 S C 0.746 175.395 174.600 0.082 0.000 1.152 253 S CA -0.263 57.965 58.200 0.047 0.000 1.010 253 S CB 0.331 63.585 63.200 0.089 0.000 1.104 253 S HN 0.659 nan 8.310 nan 0.000 0.547 254 D N 1.100 121.537 120.400 0.061 0.000 2.178 254 D HA -0.101 4.539 4.640 0.000 0.000 0.201 254 D C 0.991 177.331 176.300 0.067 0.000 0.980 254 D CA 1.058 55.090 54.000 0.055 0.000 0.842 254 D CB -0.364 40.458 40.800 0.036 0.000 0.948 254 D HN 0.734 nan 8.370 nan 0.000 0.472 255 D N -0.438 120.006 120.400 0.073 0.000 2.328 255 D HA -0.083 4.557 4.640 0.000 0.000 0.221 255 D C 0.297 176.609 176.300 0.021 0.000 1.072 255 D CA -0.584 53.435 54.000 0.032 0.000 0.850 255 D CB -0.880 39.922 40.800 0.003 0.000 0.922 255 D HN 0.016 nan 8.370 nan 0.000 0.516 256 F N 1.945 121.880 119.950 -0.025 0.000 2.572 256 F HA 0.214 4.741 4.527 0.000 0.000 0.370 256 F C 0.560 176.344 175.800 -0.028 0.000 1.103 256 F CA 0.219 58.209 58.000 -0.017 0.000 1.286 256 F CB 0.596 39.592 39.000 -0.007 0.000 1.105 256 F HN -0.059 nan 8.300 nan 0.000 0.583 257 E N 4.863 124.763 120.200 -0.501 0.000 2.343 257 E HA 0.575 4.925 4.350 0.000 0.000 0.278 257 E C -1.945 174.517 176.600 -0.231 0.000 0.910 257 E CA -0.913 55.348 56.400 -0.231 0.000 0.757 257 E CB 1.987 31.591 29.700 -0.160 0.000 1.218 257 E HN 0.478 nan 8.360 nan 0.000 0.435 258 V N -0.016 119.795 119.914 -0.172 0.000 2.864 258 V HA 1.048 5.168 4.120 0.000 0.000 0.314 258 V C -0.595 175.379 176.094 -0.200 0.000 1.073 258 V CA -0.294 61.893 62.300 -0.189 0.000 0.956 258 V CB 1.165 32.675 31.823 -0.521 0.000 1.023 258 V HN 0.857 nan 8.190 nan 0.000 0.435 259 A N 1.591 124.442 122.820 0.051 0.000 2.594 259 A HA 0.848 5.168 4.320 0.000 0.000 0.291 259 A C -0.252 177.383 177.584 0.084 0.000 1.105 259 A CA -0.365 51.714 52.037 0.070 0.000 0.694 259 A CB 1.686 20.605 19.000 -0.135 0.000 1.291 259 A HN 2.206 nan 8.150 nan 0.000 0.410 260 V N -0.157 119.745 119.914 -0.020 0.000 6.177 260 V HA -0.122 3.998 4.120 0.000 0.000 0.277 260 V C -2.372 173.690 176.094 -0.053 0.000 0.580 260 V CA 0.626 62.823 62.300 -0.172 0.000 0.697 260 V CB -2.008 29.434 31.823 -0.634 0.000 0.575 260 V HN 0.844 nan 8.190 nan 0.000 0.569 261 P HA 0.454 nan 4.420 nan 0.000 0.282 261 P C -0.024 177.174 177.300 -0.170 0.000 1.262 261 P CA 0.271 63.201 63.100 -0.283 0.000 0.773 261 P CB 2.183 33.651 31.700 -0.387 0.000 0.879 262 N N 1.167 119.769 118.700 -0.164 0.000 3.667 262 N HA 0.165 4.905 4.740 0.000 0.000 0.347 262 N C -1.036 174.414 175.510 -0.100 0.000 1.550 262 N CA -0.383 52.606 53.050 -0.101 0.000 0.731 262 N CB 0.194 38.629 38.487 -0.086 0.000 2.741 262 N HN 0.070 nan 8.380 nan 0.000 0.555 263 T N 2.607 117.108 114.554 -0.088 0.000 2.750 263 T HA 0.147 4.497 4.350 0.000 0.000 0.277 263 T C -2.355 172.243 174.700 -0.170 0.000 0.996 263 T CA 0.017 62.053 62.100 -0.106 0.000 1.195 263 T CB 0.018 68.827 68.868 -0.098 0.000 0.963 263 T HN 0.251 nan 8.240 nan 0.000 0.516 264 P HA 0.157 nan 4.420 nan 0.000 0.272 264 P C 0.679 177.741 177.300 -0.396 0.000 1.223 264 P CA -0.604 62.245 63.100 -0.417 0.000 0.784 264 P CB 0.536 31.851 31.700 -0.640 0.000 0.923 265 L N 0.318 121.257 121.223 -0.474 0.000 2.179 265 L HA 0.072 4.412 4.340 0.000 0.000 0.208 265 L C 0.315 176.666 176.870 -0.866 0.000 1.096 265 L CA 0.994 55.446 54.840 -0.647 0.000 0.779 265 L CB -0.864 40.780 42.059 -0.692 0.000 0.922 265 L HN 0.460 nan 8.230 nan 0.000 0.443 266 W N -1.059 120.070 121.300 -0.285 0.000 2.632 266 W HA 0.571 5.231 4.660 0.000 0.000 0.328 266 W C -0.656 175.801 176.519 -0.103 0.000 1.044 266 W CA -0.680 56.584 57.345 -0.134 0.000 1.225 266 W CB 1.299 30.760 29.460 0.001 0.000 1.396 266 W HN -0.337 nan 8.180 nan 0.000 0.499 267 L N 6.439 127.825 121.223 0.271 0.000 2.319 267 L HA 0.587 4.927 4.340 0.000 0.000 0.281 267 L C -1.910 175.121 176.870 0.268 0.000 1.005 267 L CA -1.904 53.053 54.840 0.195 0.000 0.828 267 L CB 1.063 43.177 42.059 0.091 0.000 1.227 267 L HN 0.203 nan 8.230 nan 0.000 0.415 268 P HA 0.268 nan 4.420 nan 0.000 0.275 268 P C -1.200 176.172 177.300 0.121 0.000 1.227 268 P CA -0.215 63.011 63.100 0.211 0.000 0.781 268 P CB 1.515 33.357 31.700 0.236 0.000 0.906 269 V N -1.182 118.776 119.914 0.074 0.000 2.962 269 V HA 0.351 4.471 4.120 0.000 0.000 0.313 269 V C 0.420 176.525 176.094 0.018 0.000 1.099 269 V CA -0.660 61.665 62.300 0.042 0.000 0.971 269 V CB 1.963 33.802 31.823 0.025 0.000 1.028 269 V HN 0.257 nan 8.190 nan 0.000 0.430 270 D N 1.569 121.976 120.400 0.013 0.000 2.317 270 D HA 0.182 4.822 4.640 0.000 0.000 0.211 270 D C 0.746 177.042 176.300 -0.007 0.000 0.966 270 D CA 1.726 55.728 54.000 0.004 0.000 0.876 270 D CB 0.281 41.085 40.800 0.006 0.000 0.927 270 D HN 1.026 nan 8.370 nan 0.000 0.519 271 S N -1.224 114.468 115.700 -0.013 0.000 2.578 271 S HA 0.464 4.934 4.470 0.000 0.000 0.272 271 S C -1.458 173.117 174.600 -0.041 0.000 1.145 271 S CA -1.096 57.089 58.200 -0.024 0.000 0.835 271 S CB 1.500 64.689 63.200 -0.017 0.000 1.104 271 S HN 0.005 nan 8.310 nan 0.000 0.458 272 L N 2.346 123.532 121.223 -0.062 0.000 2.491 272 L HA 0.708 5.048 4.340 0.000 0.000 0.267 272 L C -0.891 175.933 176.870 -0.075 0.000 0.971 272 L CA -0.078 54.704 54.840 -0.097 0.000 0.857 272 L CB 1.747 43.684 42.059 -0.203 0.000 1.226 272 L HN 1.243 nan 8.230 nan 0.000 0.408 273 T N -0.664 113.858 114.554 -0.052 0.000 2.887 273 T HA 0.476 4.826 4.350 0.000 0.000 0.292 273 T C -0.448 174.237 174.700 -0.026 0.000 1.087 273 T CA -0.885 61.196 62.100 -0.033 0.000 1.009 273 T CB 2.387 71.243 68.868 -0.020 0.000 1.203 273 T HN 0.387 nan 8.240 nan 0.000 0.518 274 E N 1.189 121.381 120.200 -0.014 0.000 2.316 274 E HA 0.128 4.478 4.350 0.000 0.000 0.275 274 E C -0.014 176.584 176.600 -0.004 0.000 1.029 274 E CA -0.221 56.175 56.400 -0.006 0.000 0.871 274 E CB 0.992 30.692 29.700 0.000 0.000 1.022 274 E HN 0.477 nan 8.360 nan 0.000 0.418 275 R N 4.829 125.327 120.500 -0.002 0.000 2.340 275 R HA 0.192 4.532 4.340 0.000 0.000 0.300 275 R C -1.691 174.610 176.300 0.001 0.000 1.069 275 R CA -1.110 54.989 56.100 -0.001 0.000 0.984 275 R CB 0.401 30.701 30.300 0.001 0.000 1.003 275 R HN 0.351 nan 8.270 nan 0.000 0.459 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.101 63.100 0.002 0.000 0.800 276 P CB 0.000 31.701 31.700 0.002 0.000 0.726