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 3blx_1_D DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XXRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.040 176.000 0.067 0.000 1.003 5 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 5 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 6 P HA 0.068 nan 4.420 nan 0.000 0.263 6 P C 0.125 177.529 177.300 0.172 0.000 1.195 6 P CA 0.187 63.346 63.100 0.098 0.000 0.762 6 P CB 1.157 32.888 31.700 0.052 0.000 0.799 7 S N 3.267 119.066 115.700 0.165 0.000 2.453 7 S HA -0.086 4.389 4.470 0.008 0.000 0.231 7 S C 1.705 176.447 174.600 0.237 0.000 1.005 7 S CA 0.507 58.813 58.200 0.177 0.000 0.949 7 S CB -0.458 62.830 63.200 0.147 0.000 0.774 7 S HN 0.258 nan 8.310 nan 0.000 0.510 8 I N 1.408 122.158 120.570 0.300 0.000 2.113 8 I HA -0.050 4.125 4.170 0.008 0.000 0.238 8 I C 2.069 178.437 176.117 0.418 0.000 1.070 8 I CA 1.670 63.201 61.300 0.386 0.000 1.332 8 I CB -1.550 36.774 38.000 0.539 0.000 1.044 8 I HN 0.461 nan 8.210 nan 0.000 0.402 9 G N 1.914 110.995 108.800 0.469 0.000 4.291 9 G HA2 0.126 4.091 3.960 0.008 0.000 0.304 9 G HA3 0.126 4.091 3.960 0.008 0.000 0.304 9 G C 0.338 175.510 174.900 0.453 0.000 1.264 9 G CA -0.416 44.929 45.100 0.408 0.000 1.039 9 G HN 0.009 nan 8.290 nan 0.000 0.578 10 R N 0.418 121.121 120.500 0.339 0.000 2.583 10 R HA -0.063 4.282 4.340 0.008 0.000 0.274 10 R C -0.617 175.813 176.300 0.215 0.000 0.998 10 R CA -0.143 56.103 56.100 0.243 0.000 1.081 10 R CB 0.395 30.794 30.300 0.166 0.000 0.940 10 R HN 0.494 nan 8.270 nan 0.000 0.413 11 Y N 1.834 122.071 120.300 -0.105 0.000 2.480 11 Y HA 0.004 4.559 4.550 0.008 0.000 0.341 11 Y C 0.076 175.951 175.900 -0.042 0.000 1.031 11 Y CA -0.098 57.906 58.100 -0.161 0.000 1.295 11 Y CB 0.808 39.004 38.460 -0.440 0.000 1.162 11 Y HN 0.428 nan 8.280 nan 0.000 0.523 12 T N 6.882 121.220 114.554 -0.361 0.000 2.775 12 T HA 0.116 4.471 4.350 0.008 0.000 0.287 12 T C 1.070 175.323 174.700 -0.744 0.000 0.909 12 T CA 0.287 62.160 62.100 -0.379 0.000 1.081 12 T CB 0.373 69.143 68.868 -0.163 0.000 0.891 12 T HN 1.022 nan 8.240 nan 0.000 0.544 13 G N 2.437 110.926 108.800 -0.518 0.000 2.474 13 G HA2 -0.010 3.955 3.960 0.008 0.000 0.157 13 G HA3 -0.010 3.955 3.960 0.008 0.000 0.157 13 G C 0.197 175.060 174.900 -0.062 0.000 1.720 13 G CA 0.067 44.966 45.100 -0.335 0.000 0.931 13 G HN 0.863 nan 8.290 nan 0.000 0.376 14 K N -0.448 119.998 120.400 0.077 0.000 6.451 14 K HA -0.114 4.211 4.320 0.008 0.000 0.695 14 K C -2.646 173.936 176.600 -0.030 0.000 1.739 14 K CA 0.077 56.371 56.287 0.012 0.000 1.661 14 K CB -0.841 31.648 32.500 -0.018 0.000 1.886 14 K HN 0.216 nan 8.250 nan 0.000 0.334 15 P HA 0.050 nan 4.420 nan 0.000 0.273 15 P C -0.390 176.761 177.300 -0.248 0.000 1.250 15 P CA -0.495 62.223 63.100 -0.636 0.000 0.793 15 P CB 0.441 31.692 31.700 -0.748 0.000 1.011 16 N N 1.520 120.104 118.700 -0.193 0.000 2.411 16 N HA -0.004 4.741 4.740 0.008 0.000 0.261 16 N C -1.531 173.920 175.510 -0.098 0.000 1.248 16 N CA -1.161 51.830 53.050 -0.098 0.000 0.885 16 N CB -0.293 38.151 38.487 -0.072 0.000 1.062 16 N HN 0.199 nan 8.380 nan 0.000 0.471 17 P HA -0.190 nan 4.420 nan 0.000 0.217 17 P C 0.889 178.157 177.300 -0.052 0.000 1.151 17 P CA 1.558 64.625 63.100 -0.055 0.000 0.849 17 P CB 0.182 31.861 31.700 -0.034 0.000 0.787 18 S N -2.225 113.448 115.700 -0.046 0.000 2.339 18 S HA -0.044 4.431 4.470 0.008 0.000 0.213 18 S C 1.908 176.479 174.600 -0.048 0.000 1.033 18 S CA 1.376 59.553 58.200 -0.039 0.000 0.950 18 S CB -1.742 61.442 63.200 -0.027 0.000 0.893 18 S HN 0.047 nan 8.310 nan 0.000 0.492 19 T N 1.063 115.585 114.554 -0.054 0.000 3.035 19 T HA 0.318 4.673 4.350 0.008 0.000 0.268 19 T C 1.514 176.165 174.700 -0.081 0.000 1.109 19 T CA 0.856 62.921 62.100 -0.059 0.000 1.119 19 T CB -0.893 67.941 68.868 -0.055 0.000 0.900 19 T HN 1.046 nan 8.240 nan 0.000 0.503 20 G N 1.759 110.493 108.800 -0.110 0.000 2.160 20 G HA2 -0.271 3.694 3.960 0.008 0.000 0.251 20 G HA3 -0.271 3.694 3.960 0.008 0.000 0.251 20 G C -0.093 174.685 174.900 -0.204 0.000 1.008 20 G CA 0.060 45.070 45.100 -0.151 0.000 0.724 20 G HN 0.506 nan 8.290 nan 0.000 0.514 21 K N -0.395 119.890 120.400 -0.191 0.000 2.345 21 K HA 0.474 4.799 4.320 0.008 0.000 0.255 21 K C -0.419 176.085 176.600 -0.159 0.000 0.934 21 K CA -0.884 55.303 56.287 -0.167 0.000 0.801 21 K CB 1.404 33.838 32.500 -0.110 0.000 1.137 21 K HN 0.174 nan 8.250 nan 0.000 0.424 22 Y N 1.194 121.462 120.300 -0.055 0.000 2.497 22 Y HA -0.023 4.532 4.550 0.008 0.000 0.334 22 Y C 1.176 177.058 175.900 -0.031 0.000 1.199 22 Y CA 0.124 58.220 58.100 -0.007 0.000 1.425 22 Y CB 0.580 39.059 38.460 0.033 0.000 1.291 22 Y HN 0.478 nan 8.280 nan 0.000 0.562 23 T N 0.668 115.333 114.554 0.186 0.000 2.817 23 T HA 0.587 4.942 4.350 0.008 0.000 0.293 23 T C -0.593 174.202 174.700 0.158 0.000 0.964 23 T CA -0.804 61.371 62.100 0.125 0.000 1.085 23 T CB 0.899 69.835 68.868 0.114 0.000 0.921 23 T HN 0.347 nan 8.240 nan 0.000 0.502 24 V N 2.969 122.973 119.914 0.151 0.000 2.532 24 V HA 0.314 4.439 4.120 0.008 0.000 0.294 24 V C 0.287 176.573 176.094 0.321 0.000 1.036 24 V CA -0.944 61.482 62.300 0.210 0.000 0.876 24 V CB 1.833 33.787 31.823 0.218 0.000 1.012 24 V HN 1.113 nan 8.190 nan 0.000 0.432 25 S N 3.266 119.089 115.700 0.206 0.000 2.569 25 S HA 0.340 4.815 4.470 0.008 0.000 0.274 25 S C 0.276 174.997 174.600 0.203 0.000 1.353 25 S CA 0.318 58.633 58.200 0.191 0.000 1.023 25 S CB 0.896 64.144 63.200 0.080 0.000 0.876 25 S HN 0.651 nan 8.310 nan 0.000 0.540 26 F N 0.576 120.562 119.950 0.060 0.000 2.373 26 F HA 0.477 5.009 4.527 0.008 0.000 0.253 26 F C -0.072 175.686 175.800 -0.070 0.000 0.954 26 F CA -0.369 57.600 58.000 -0.052 0.000 1.136 26 F CB 0.178 39.086 39.000 -0.154 0.000 1.342 26 F HN 0.497 nan 8.300 nan 0.000 0.701 27 I N 2.009 122.733 120.570 0.258 0.000 7.202 27 I HA -0.241 3.934 4.170 0.008 0.000 0.126 27 I C 0.226 176.478 176.117 0.225 0.000 1.836 27 I CA 0.297 61.687 61.300 0.149 0.000 2.038 27 I CB -0.913 37.111 38.000 0.041 0.000 3.612 27 I HN 0.450 nan 8.210 nan 0.000 0.169 28 E N 3.587 123.923 120.200 0.226 0.000 2.358 28 E HA 0.178 4.533 4.350 0.008 0.000 0.195 28 E C 1.581 178.229 176.600 0.080 0.000 1.010 28 E CA 0.597 57.105 56.400 0.179 0.000 0.856 28 E CB 0.175 29.855 29.700 -0.033 0.000 0.795 28 E HN 0.925 nan 8.360 nan 0.000 0.504 29 G N 2.379 111.211 108.800 0.053 0.000 2.601 29 G HA2 -0.286 3.679 3.960 0.008 0.000 0.252 29 G HA3 -0.286 3.679 3.960 0.008 0.000 0.252 29 G C -0.525 174.385 174.900 0.017 0.000 1.294 29 G CA 0.163 45.280 45.100 0.028 0.000 0.912 29 G HN 0.388 nan 8.290 nan 0.000 0.574 30 D N -2.155 118.253 120.400 0.014 0.000 2.781 30 D HA 0.745 5.390 4.640 0.008 0.000 0.295 30 D C 1.151 177.457 176.300 0.010 0.000 1.143 30 D CA 0.514 54.519 54.000 0.008 0.000 1.076 30 D CB 0.693 41.497 40.800 0.007 0.000 1.444 30 D HN 2.092 nan 8.370 nan 0.000 0.567 31 G N 0.519 109.321 108.800 0.004 0.000 2.596 31 G HA2 -0.336 3.629 3.960 0.008 0.000 0.304 31 G HA3 -0.336 3.629 3.960 0.008 0.000 0.304 31 G C 0.961 175.860 174.900 -0.002 0.000 1.189 31 G CA 0.709 45.810 45.100 0.002 0.000 0.986 31 G HN 1.328 nan 8.290 nan 0.000 0.548 32 I N 0.738 121.309 120.570 0.002 0.000 3.680 32 I HA 0.426 4.601 4.170 0.008 0.000 0.306 32 I C 2.075 178.196 176.117 0.006 0.000 1.260 32 I CA 1.145 62.440 61.300 -0.008 0.000 1.201 32 I CB -0.739 37.244 38.000 -0.028 0.000 1.009 32 I HN 0.594 nan 8.210 nan 0.000 0.467 33 G N 2.745 111.554 108.800 0.016 0.000 2.480 33 G HA2 -0.125 3.840 3.960 0.008 0.000 0.216 33 G HA3 -0.125 3.840 3.960 0.008 0.000 0.216 33 G C -0.457 174.442 174.900 -0.003 0.000 1.200 33 G CA 0.996 46.109 45.100 0.023 0.000 0.782 33 G HN 0.363 nan 8.290 nan 0.000 0.554 34 P HA -0.180 nan 4.420 nan 0.000 0.214 34 P C 1.764 179.024 177.300 -0.068 0.000 1.172 34 P CA 2.049 65.114 63.100 -0.059 0.000 0.925 34 P CB -0.268 31.404 31.700 -0.047 0.000 0.793 35 E N -0.874 119.299 120.200 -0.046 0.000 2.268 35 E HA -0.116 4.239 4.350 0.008 0.000 0.195 35 E C 1.993 178.570 176.600 -0.038 0.000 0.995 35 E CA 0.898 57.273 56.400 -0.042 0.000 0.836 35 E CB -0.848 28.832 29.700 -0.033 0.000 0.763 35 E HN 0.281 nan 8.360 nan 0.000 0.491 36 I N 1.313 121.866 120.570 -0.028 0.000 2.584 36 I HA -0.141 4.034 4.170 0.008 0.000 0.255 36 I C 2.031 178.139 176.117 -0.014 0.000 1.145 36 I CA 0.502 61.794 61.300 -0.013 0.000 1.462 36 I CB 0.022 38.030 38.000 0.014 0.000 1.102 36 I HN 0.056 nan 8.210 nan 0.000 0.433 37 S N 0.750 116.429 115.700 -0.034 0.000 2.368 37 S HA -0.204 4.271 4.470 0.008 0.000 0.224 37 S C 1.950 176.407 174.600 -0.238 0.000 1.029 37 S CA 1.244 59.381 58.200 -0.105 0.000 0.988 37 S CB -0.190 62.859 63.200 -0.251 0.000 0.838 37 S HN 0.315 nan 8.310 nan 0.000 0.462 38 K N 1.433 121.726 120.400 -0.180 0.000 2.032 38 K HA -0.125 4.200 4.320 0.008 0.000 0.209 38 K C 2.408 178.970 176.600 -0.062 0.000 1.048 38 K CA 1.574 57.779 56.287 -0.137 0.000 0.927 38 K CB -0.385 32.064 32.500 -0.085 0.000 0.712 38 K HN 0.286 nan 8.250 nan 0.000 0.441 39 S N -0.273 115.414 115.700 -0.022 0.000 2.399 39 S HA -0.099 4.376 4.470 0.008 0.000 0.231 39 S C 1.817 176.453 174.600 0.060 0.000 1.022 39 S CA 1.366 59.589 58.200 0.039 0.000 0.983 39 S CB -0.171 63.066 63.200 0.061 0.000 0.803 39 S HN 0.209 nan 8.310 nan 0.000 0.480 40 V N 1.558 121.473 119.914 0.001 0.000 2.453 40 V HA -0.069 4.056 4.120 0.008 0.000 0.247 40 V C 2.452 178.572 176.094 0.045 0.000 1.048 40 V CA 1.803 64.090 62.300 -0.020 0.000 1.049 40 V CB -0.541 31.195 31.823 -0.145 0.000 0.672 40 V HN 0.480 nan 8.190 nan 0.000 0.457 41 K N 0.231 120.636 120.400 0.009 0.000 2.062 41 K HA -0.107 4.218 4.320 0.008 0.000 0.205 41 K C 2.160 178.928 176.600 0.281 0.000 1.051 41 K CA 1.103 57.529 56.287 0.232 0.000 0.941 41 K CB -0.188 32.345 32.500 0.054 0.000 0.719 41 K HN 0.378 nan 8.250 nan 0.000 0.440 42 K N 0.619 121.117 120.400 0.165 0.000 2.283 42 K HA -0.022 4.303 4.320 0.008 0.000 0.202 42 K C 1.832 178.543 176.600 0.185 0.000 1.048 42 K CA 0.900 57.276 56.287 0.149 0.000 0.948 42 K CB 0.082 32.639 32.500 0.096 0.000 0.742 42 K HN 0.182 nan 8.250 nan 0.000 0.458 43 I N -0.726 119.992 120.570 0.248 0.000 3.228 43 I HA -0.076 4.099 4.170 0.008 0.000 0.279 43 I C 1.359 177.699 176.117 0.372 0.000 1.221 43 I CA 0.370 61.832 61.300 0.270 0.000 1.458 43 I CB 0.077 38.242 38.000 0.274 0.000 1.105 43 I HN -0.013 nan 8.210 nan 0.000 0.445 44 F N 0.707 120.766 119.950 0.182 0.000 2.335 44 F HA -0.035 4.497 4.527 0.009 0.000 0.296 44 F C 2.806 178.670 175.800 0.107 0.000 1.091 44 F CA 0.889 58.998 58.000 0.181 0.000 1.399 44 F CB -0.444 38.768 39.000 0.354 0.000 1.067 44 F HN -0.079 nan 8.300 nan 0.000 0.520 45 S N -0.260 115.612 115.700 0.287 0.000 2.345 45 S HA -0.072 4.403 4.470 0.008 0.000 0.219 45 S C 2.324 176.984 174.600 0.100 0.000 1.031 45 S CA 1.069 59.361 58.200 0.154 0.000 0.984 45 S CB -0.513 62.778 63.200 0.151 0.000 0.874 45 S HN 0.250 nan 8.310 nan 0.000 0.451 46 A N 0.465 123.353 122.820 0.113 0.000 2.125 46 A HA 0.293 4.618 4.320 0.008 0.000 0.219 46 A C 1.937 179.559 177.584 0.063 0.000 1.156 46 A CA 1.561 53.645 52.037 0.079 0.000 0.671 46 A CB -0.644 18.404 19.000 0.081 0.000 0.794 46 A HN 0.676 nan 8.150 nan 0.000 0.459 47 A N -1.079 121.778 122.820 0.063 0.000 2.348 47 A HA 0.313 4.638 4.320 0.008 0.000 0.224 47 A C 0.461 178.077 177.584 0.052 0.000 1.227 47 A CA -0.149 51.917 52.037 0.048 0.000 0.885 47 A CB -0.224 18.795 19.000 0.032 0.000 0.933 47 A HN 0.377 nan 8.150 nan 0.000 0.506 48 N N 0.042 118.757 118.700 0.024 0.000 2.556 48 N HA -0.132 4.613 4.740 0.008 0.000 0.288 48 N C -0.354 175.100 175.510 -0.094 0.000 1.226 48 N CA 1.262 54.311 53.050 -0.001 0.000 0.719 48 N CB -1.179 37.329 38.487 0.034 0.000 0.923 48 N HN 0.897 nan 8.380 nan 0.000 0.544 49 V N -0.662 119.103 119.914 -0.249 0.000 2.628 49 V HA 0.659 4.784 4.120 0.008 0.000 0.306 49 V C -1.997 173.897 176.094 -0.332 0.000 1.045 49 V CA -2.041 59.917 62.300 -0.569 0.000 0.905 49 V CB 2.175 33.540 31.823 -0.763 0.000 0.997 49 V HN 0.029 nan 8.190 nan 0.000 0.436 50 P HA 0.348 nan 4.420 nan 0.000 0.251 50 P C -0.641 176.632 177.300 -0.046 0.000 1.624 50 P CA 0.730 63.769 63.100 -0.101 0.000 0.907 50 P CB -0.680 31.041 31.700 0.035 0.000 1.867 51 I N 0.854 121.325 120.570 -0.165 0.000 2.571 51 I HA 0.235 4.410 4.170 0.008 0.000 0.289 51 I C 0.102 175.946 176.117 -0.455 0.000 1.115 51 I CA -0.890 60.247 61.300 -0.272 0.000 1.045 51 I CB 2.696 40.466 38.000 -0.384 0.000 1.238 51 I HN 0.014 nan 8.210 nan 0.000 0.424 52 E N 5.337 125.323 120.200 -0.358 0.000 2.158 52 E HA 0.393 4.748 4.350 0.008 0.000 0.271 52 E C -1.249 175.207 176.600 -0.240 0.000 0.911 52 E CA -0.809 55.401 56.400 -0.317 0.000 0.767 52 E CB 1.366 30.999 29.700 -0.111 0.000 1.120 52 E HN 0.429 nan 8.360 nan 0.000 0.405 53 W N 1.867 123.232 121.300 0.108 0.000 1.671 53 W HA 0.220 4.885 4.660 0.008 0.000 0.407 53 W C 0.671 177.252 176.519 0.102 0.000 1.867 53 W CA -0.241 57.184 57.345 0.133 0.000 2.059 53 W CB 0.408 29.927 29.460 0.099 0.000 1.469 53 W HN 0.677 nan 8.180 nan 0.000 0.776 54 E N 0.136 120.587 120.200 0.418 0.000 3.164 54 E HA 0.012 4.367 4.350 0.008 0.000 0.269 54 E C -0.923 175.802 176.600 0.207 0.000 1.067 54 E CA -0.183 56.361 56.400 0.240 0.000 1.212 54 E CB -0.629 29.188 29.700 0.196 0.000 1.202 54 E HN 0.363 nan 8.360 nan 0.000 0.394 55 S N -0.123 115.682 115.700 0.175 0.000 2.702 55 S HA -0.013 4.462 4.470 0.008 0.000 0.314 55 S C 0.527 175.195 174.600 0.114 0.000 1.244 55 S CA -0.110 58.172 58.200 0.136 0.000 1.058 55 S CB -0.185 63.023 63.200 0.014 0.000 0.783 55 S HN 0.370 nan 8.310 nan 0.000 0.503 56 C N 2.744 122.118 119.300 0.123 0.000 2.397 56 C HA 0.695 5.160 4.460 0.008 0.000 0.343 56 C C 0.456 175.494 174.990 0.080 0.000 1.188 56 C CA -0.687 58.389 59.018 0.097 0.000 1.992 56 C CB 1.044 28.843 27.740 0.098 0.000 2.358 56 C HN 0.965 nan 8.230 nan 0.000 0.518 57 D N -0.039 120.403 120.400 0.071 0.000 2.278 57 D HA 0.515 5.160 4.640 0.008 0.000 0.245 57 D C 0.331 176.672 176.300 0.069 0.000 1.052 57 D CA -0.423 53.613 54.000 0.061 0.000 0.834 57 D CB 1.372 42.201 40.800 0.049 0.000 1.194 57 D HN 0.405 nan 8.370 nan 0.000 0.481 58 V N 0.594 120.547 119.914 0.065 0.000 3.276 58 V HA 0.358 4.483 4.120 0.008 0.000 0.319 58 V C 0.420 176.549 176.094 0.058 0.000 1.427 58 V CA -0.575 61.768 62.300 0.071 0.000 1.102 58 V CB -0.193 31.677 31.823 0.078 0.000 1.020 58 V HN 0.397 nan 8.190 nan 0.000 0.456 59 S N 3.883 119.617 115.700 0.056 0.000 2.702 59 S HA 0.143 4.618 4.470 0.008 0.000 0.314 59 S C -2.187 172.463 174.600 0.082 0.000 1.244 59 S CA 0.212 58.449 58.200 0.062 0.000 1.058 59 S CB 0.219 63.451 63.200 0.054 0.000 0.783 59 S HN 0.493 nan 8.310 nan 0.000 0.503 60 P HA 0.144 nan 4.420 nan 0.000 0.258 60 P C -0.229 177.232 177.300 0.269 0.000 1.214 60 P CA 0.162 63.347 63.100 0.142 0.000 0.872 60 P CB 0.007 31.828 31.700 0.201 0.000 0.890 61 I N 3.808 124.482 120.570 0.174 0.000 2.581 61 I HA 0.198 4.373 4.170 0.008 0.000 0.288 61 I C 0.415 176.719 176.117 0.311 0.000 1.047 61 I CA -0.286 61.155 61.300 0.234 0.000 1.374 61 I CB 0.432 38.497 38.000 0.108 0.000 1.423 61 I HN 0.191 nan 8.210 nan 0.000 0.549 62 F N 5.006 124.948 119.950 -0.012 0.000 2.427 62 F HA 0.462 4.989 4.527 -0.001 0.000 0.346 62 F C -0.274 175.518 175.800 -0.013 0.000 1.120 62 F CA -0.854 57.137 58.000 -0.014 0.000 1.033 62 F CB 1.586 40.578 39.000 -0.013 0.000 1.126 62 F HN -0.020 nan 8.300 nan 0.000 0.462 63 V N 4.346 124.300 119.914 0.067 0.000 2.398 63 V HA 0.262 4.387 4.120 0.008 0.000 0.282 63 V C -0.100 176.004 176.094 0.016 0.000 1.014 63 V CA -0.875 61.447 62.300 0.037 0.000 0.838 63 V CB 1.009 32.834 31.823 0.003 0.000 1.018 63 V HN 0.950 nan 8.190 nan 0.000 0.432 64 N N 3.812 122.534 118.700 0.038 0.000 2.829 64 N HA -0.203 4.542 4.740 0.008 0.000 0.250 64 N C 1.246 176.776 175.510 0.034 0.000 1.090 64 N CA 1.448 54.514 53.050 0.026 0.000 0.781 64 N CB -0.991 37.498 38.487 0.002 0.000 1.124 64 N HN 1.406 nan 8.380 nan 0.000 0.559 65 G N -0.346 108.505 108.800 0.085 0.000 2.328 65 G HA2 -0.337 3.628 3.960 0.008 0.000 0.256 65 G HA3 -0.337 3.628 3.960 0.008 0.000 0.256 65 G C 0.099 174.994 174.900 -0.007 0.000 1.014 65 G CA 0.527 45.701 45.100 0.123 0.000 0.620 65 G HN 0.492 nan 8.290 nan 0.000 0.530 66 L N 3.647 124.824 121.223 -0.077 0.000 2.433 66 L HA 0.503 4.848 4.340 0.008 0.000 0.275 66 L C 1.034 177.715 176.870 -0.315 0.000 1.128 66 L CA 0.912 55.653 54.840 -0.166 0.000 0.875 66 L CB -0.120 41.875 42.059 -0.106 0.000 1.171 66 L HN 0.514 nan 8.230 nan 0.000 0.463 67 T N 2.166 116.415 114.554 -0.509 0.000 2.867 67 T HA 0.186 4.541 4.350 0.008 0.000 0.297 67 T C 0.388 174.878 174.700 -0.349 0.000 0.989 67 T CA -0.331 61.352 62.100 -0.695 0.000 1.159 67 T CB 0.159 68.603 68.868 -0.707 0.000 0.928 67 T HN 0.726 nan 8.240 nan 0.000 0.538 68 T N 3.329 117.726 114.554 -0.262 0.000 2.924 68 T HA 0.563 4.918 4.350 0.008 0.000 0.291 68 T C -0.400 174.241 174.700 -0.099 0.000 1.045 68 T CA -0.684 61.327 62.100 -0.148 0.000 1.015 68 T CB 1.413 70.224 68.868 -0.094 0.000 1.103 68 T HN 0.753 nan 8.240 nan 0.000 0.496 69 I N 3.703 124.217 120.570 -0.093 0.000 2.331 69 I HA 0.419 4.594 4.170 0.008 0.000 0.292 69 I C -2.386 173.726 176.117 -0.009 0.000 0.998 69 I CA -2.294 58.977 61.300 -0.049 0.000 1.267 69 I CB 0.899 38.848 38.000 -0.085 0.000 1.386 69 I HN 0.353 nan 8.210 nan 0.000 0.476 70 P HA -0.025 nan 4.420 nan 0.000 0.263 70 P C -0.141 177.189 177.300 0.051 0.000 1.175 70 P CA 0.417 63.544 63.100 0.044 0.000 0.761 70 P CB 0.507 32.241 31.700 0.057 0.000 0.794 71 D N 4.020 124.447 120.400 0.045 0.000 2.178 71 D HA -0.088 4.557 4.640 0.008 0.000 0.202 71 D C -0.765 175.576 176.300 0.068 0.000 0.974 71 D CA 1.303 55.333 54.000 0.050 0.000 0.841 71 D CB -1.219 39.604 40.800 0.038 0.000 0.953 71 D HN 0.311 nan 8.370 nan 0.000 0.478 72 P HA -0.135 nan 4.420 nan 0.000 0.215 72 P C 1.112 178.467 177.300 0.091 0.000 1.157 72 P CA 2.084 65.227 63.100 0.071 0.000 0.874 72 P CB -0.143 31.595 31.700 0.062 0.000 0.790 73 A N -0.785 122.098 122.820 0.105 0.000 1.898 73 A HA -0.131 4.194 4.320 0.008 0.000 0.216 73 A C 2.348 180.052 177.584 0.200 0.000 1.181 73 A CA 1.682 53.802 52.037 0.138 0.000 0.620 73 A CB -1.670 17.417 19.000 0.145 0.000 0.819 73 A HN 0.004 nan 8.150 nan 0.000 0.442 74 V N 0.326 120.368 119.914 0.214 0.000 2.252 74 V HA -0.331 3.794 4.120 0.008 0.000 0.249 74 V C 2.784 179.021 176.094 0.239 0.000 1.056 74 V CA 2.251 64.720 62.300 0.282 0.000 1.022 74 V CB -0.871 31.030 31.823 0.129 0.000 0.641 74 V HN 0.556 nan 8.190 nan 0.000 0.445 75 Q N -0.348 119.542 119.800 0.149 0.000 2.084 75 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 75 Q C 2.584 178.652 176.000 0.114 0.000 0.978 75 Q CA 2.019 57.893 55.803 0.119 0.000 0.844 75 Q CB -0.935 27.855 28.738 0.087 0.000 0.898 75 Q HN 0.652 nan 8.270 nan 0.000 0.426 76 S N 0.297 116.063 115.700 0.110 0.000 2.359 76 S HA -0.107 4.368 4.470 0.008 0.000 0.224 76 S C 1.972 176.622 174.600 0.084 0.000 1.035 76 S CA 0.993 59.251 58.200 0.096 0.000 1.018 76 S CB -0.132 63.126 63.200 0.097 0.000 0.876 76 S HN 0.349 nan 8.310 nan 0.000 0.448 77 I N 0.678 121.287 120.570 0.066 0.000 2.406 77 I HA -0.075 4.100 4.170 0.008 0.000 0.249 77 I C 2.491 178.608 176.117 -0.000 0.000 1.122 77 I CA 1.170 62.443 61.300 -0.045 0.000 1.431 77 I CB -0.788 37.025 38.000 -0.311 0.000 1.087 77 I HN 0.293 nan 8.210 nan 0.000 0.424 78 T N 0.918 115.543 114.554 0.119 0.000 2.759 78 T HA -0.218 4.137 4.350 0.008 0.000 0.269 78 T C 1.945 176.714 174.700 0.116 0.000 1.042 78 T CA 1.380 63.572 62.100 0.155 0.000 1.140 78 T CB -0.135 68.845 68.868 0.186 0.000 0.864 78 T HN 0.315 nan 8.240 nan 0.000 0.455 79 K N 0.866 121.328 120.400 0.103 0.000 2.044 79 K HA -0.046 4.279 4.320 0.008 0.000 0.204 79 K C 1.858 178.522 176.600 0.107 0.000 1.049 79 K CA 1.036 57.379 56.287 0.094 0.000 0.945 79 K CB -0.072 32.479 32.500 0.085 0.000 0.724 79 K HN 0.144 nan 8.250 nan 0.000 0.440 80 N N 1.115 119.884 118.700 0.115 0.000 2.331 80 N HA -0.046 4.699 4.740 0.008 0.000 0.180 80 N C 0.949 176.592 175.510 0.222 0.000 1.019 80 N CA 1.048 54.191 53.050 0.155 0.000 0.881 80 N CB -0.029 38.541 38.487 0.139 0.000 0.972 80 N HN 0.294 nan 8.380 nan 0.000 0.435 81 L N -1.721 119.606 121.223 0.174 0.000 5.174 81 L HA -0.214 4.131 4.340 0.008 0.000 0.420 81 L C -0.770 176.236 176.870 0.227 0.000 0.973 81 L CA 0.249 55.227 54.840 0.229 0.000 1.381 81 L CB -1.487 40.771 42.059 0.332 0.000 1.819 81 L HN -0.090 nan 8.230 nan 0.000 0.645 82 V N -0.922 119.082 119.914 0.149 0.000 2.888 82 V HA 0.910 5.035 4.120 0.008 0.000 0.309 82 V C -0.192 175.926 176.094 0.039 0.000 1.114 82 V CA 0.047 62.403 62.300 0.092 0.000 0.940 82 V CB 1.979 33.788 31.823 -0.022 0.000 1.021 82 V HN 0.232 nan 8.190 nan 0.000 0.426 83 A N 3.488 126.325 122.820 0.028 0.000 2.539 83 A HA 0.960 5.285 4.320 0.008 0.000 0.296 83 A C -1.791 175.762 177.584 -0.053 0.000 1.073 83 A CA -0.563 51.449 52.037 -0.042 0.000 0.700 83 A CB 1.936 20.860 19.000 -0.128 0.000 1.296 83 A HN 1.168 nan 8.150 nan 0.000 0.405 84 L N 1.812 122.882 121.223 -0.255 0.000 2.485 84 L HA 0.512 4.857 4.340 0.008 0.000 0.260 84 L C -0.224 176.300 176.870 -0.576 0.000 0.998 84 L CA -0.206 54.392 54.840 -0.403 0.000 0.883 84 L CB 0.824 42.513 42.059 -0.617 0.000 1.196 84 L HN 0.718 nan 8.230 nan 0.000 0.443 85 K N 2.658 122.877 120.400 -0.301 0.000 2.110 85 K HA 0.888 5.213 4.320 0.008 0.000 0.263 85 K C 0.080 176.577 176.600 -0.171 0.000 0.975 85 K CA -0.518 55.640 56.287 -0.215 0.000 0.895 85 K CB 1.778 34.209 32.500 -0.116 0.000 1.060 85 K HN 0.487 nan 8.250 nan 0.000 0.448 86 G N 1.748 110.493 108.800 -0.091 0.000 2.583 86 G HA2 0.449 4.414 3.960 0.008 0.000 0.280 86 G HA3 0.449 4.414 3.960 0.008 0.000 0.280 86 G C -2.527 172.337 174.900 -0.061 0.000 1.376 86 G CA -1.606 43.456 45.100 -0.062 0.000 1.043 86 G HN 0.487 nan 8.290 nan 0.000 0.538 87 P HA 0.427 nan 4.420 nan 0.000 0.272 87 P C -1.011 176.283 177.300 -0.009 0.000 1.240 87 P CA -0.078 63.003 63.100 -0.032 0.000 0.791 87 P CB 0.756 32.481 31.700 0.041 0.000 0.978 88 L N -1.610 119.607 121.223 -0.011 0.000 2.505 88 L HA 0.804 5.149 4.340 0.008 0.000 0.259 88 L C -0.311 176.558 176.870 -0.001 0.000 0.952 88 L CA -1.364 53.475 54.840 -0.001 0.000 0.840 88 L CB 0.699 42.758 42.059 -0.000 0.000 1.358 88 L HN 0.289 nan 8.230 nan 0.000 0.409 89 A N 0.233 123.056 122.820 0.005 0.000 2.310 89 A HA 0.701 5.026 4.320 0.008 0.000 0.260 89 A C 0.233 177.819 177.584 0.003 0.000 1.112 89 A CA -0.119 51.920 52.037 0.004 0.000 0.804 89 A CB 0.037 19.040 19.000 0.005 0.000 1.081 89 A HN 0.785 nan 8.150 nan 0.000 0.499 90 T N 2.949 117.504 114.554 0.002 0.000 3.281 90 T HA 0.452 4.807 4.350 0.008 0.000 0.359 90 T C -1.872 172.834 174.700 0.010 0.000 1.459 90 T CA -0.656 61.445 62.100 0.002 0.000 1.114 90 T CB -0.505 68.360 68.868 -0.005 0.000 1.162 90 T HN 0.616 nan 8.240 nan 0.000 0.665 98 S N 0.125 115.756 115.700 -0.115 0.000 2.584 98 S HA 0.309 4.784 4.470 0.008 0.000 0.280 98 S C -0.116 174.419 174.600 -0.108 0.000 1.162 98 S CA -0.721 57.413 58.200 -0.111 0.000 0.951 98 S CB 1.773 64.881 63.200 -0.154 0.000 1.108 98 S HN 0.281 nan 8.310 nan 0.000 0.464 99 L N 4.960 126.137 121.223 -0.077 0.000 2.017 99 L HA 0.096 4.441 4.340 0.008 0.000 0.208 99 L C 1.867 178.697 176.870 -0.066 0.000 1.073 99 L CA 2.073 56.877 54.840 -0.060 0.000 0.745 99 L CB -0.910 41.132 42.059 -0.029 0.000 0.894 99 L HN 0.789 nan 8.230 nan 0.000 0.432 100 N N -0.561 118.090 118.700 -0.081 0.000 2.244 100 N HA -0.147 4.598 4.740 0.008 0.000 0.183 100 N C 1.873 177.322 175.510 -0.101 0.000 1.016 100 N CA 1.069 54.069 53.050 -0.084 0.000 0.866 100 N CB -0.247 38.180 38.487 -0.100 0.000 0.980 100 N HN 0.345 nan 8.380 nan 0.000 0.430 101 L N 1.776 122.912 121.223 -0.144 0.000 2.056 101 L HA -0.095 4.250 4.340 0.008 0.000 0.207 101 L C 1.765 178.571 176.870 -0.106 0.000 1.078 101 L CA 1.583 56.329 54.840 -0.157 0.000 0.749 101 L CB -1.103 40.826 42.059 -0.217 0.000 0.901 101 L HN 0.200 nan 8.230 nan 0.000 0.433 102 T N -1.153 113.333 114.554 -0.112 0.000 2.904 102 T HA -0.154 4.201 4.350 0.008 0.000 0.267 102 T C 1.942 176.572 174.700 -0.118 0.000 1.059 102 T CA 0.553 62.580 62.100 -0.121 0.000 1.137 102 T CB -0.428 68.354 68.868 -0.144 0.000 0.879 102 T HN 0.118 nan 8.240 nan 0.000 0.467 103 L N 1.596 122.780 121.223 -0.065 0.000 2.042 103 L HA -0.011 4.334 4.340 0.008 0.000 0.210 103 L C 2.658 179.560 176.870 0.054 0.000 1.076 103 L CA 1.597 56.448 54.840 0.019 0.000 0.749 103 L CB -0.627 41.475 42.059 0.072 0.000 0.893 103 L HN 0.215 nan 8.230 nan 0.000 0.432 104 R N -1.208 119.300 120.500 0.013 0.000 2.148 104 R HA -0.096 4.249 4.340 0.008 0.000 0.223 104 R C 2.204 178.513 176.300 0.015 0.000 1.088 104 R CA 0.759 56.878 56.100 0.031 0.000 0.985 104 R CB -0.196 30.113 30.300 0.016 0.000 0.880 104 R HN 0.341 nan 8.270 nan 0.000 0.451 105 K N 0.303 120.681 120.400 -0.037 0.000 2.031 105 K HA -0.094 4.231 4.320 0.008 0.000 0.205 105 K C 2.319 178.861 176.600 -0.098 0.000 1.049 105 K CA 1.846 58.104 56.287 -0.048 0.000 0.939 105 K CB -0.081 32.380 32.500 -0.065 0.000 0.717 105 K HN 0.231 nan 8.250 nan 0.000 0.438 106 T N -1.381 113.032 114.554 -0.235 0.000 2.821 106 T HA -0.102 4.253 4.350 0.008 0.000 0.267 106 T C 1.517 175.981 174.700 -0.392 0.000 1.046 106 T CA 1.000 62.855 62.100 -0.407 0.000 1.139 106 T CB -0.300 68.162 68.868 -0.676 0.000 0.871 106 T HN 0.120 nan 8.240 nan 0.000 0.454 107 F N 1.435 121.393 119.950 0.014 0.000 2.693 107 F HA 0.468 5.001 4.527 0.011 0.000 0.303 107 F C 1.794 177.625 175.800 0.052 0.000 1.097 107 F CA -0.231 57.786 58.000 0.028 0.000 1.330 107 F CB -0.029 38.974 39.000 0.006 0.000 1.067 107 F HN 0.372 nan 8.300 nan 0.000 0.565 108 G N 2.011 110.914 108.800 0.172 0.000 2.295 108 G HA2 -0.305 3.660 3.960 0.008 0.000 0.287 108 G HA3 -0.305 3.660 3.960 0.008 0.000 0.287 108 G C -0.098 174.923 174.900 0.201 0.000 1.055 108 G CA -0.300 44.916 45.100 0.195 0.000 0.922 108 G HN 0.327 nan 8.290 nan 0.000 0.503 109 L N -0.061 121.221 121.223 0.099 0.000 2.313 109 L HA 0.516 4.861 4.340 0.008 0.000 0.282 109 L C 1.550 178.387 176.870 -0.056 0.000 1.092 109 L CA -0.708 54.089 54.840 -0.072 0.000 0.831 109 L CB 0.303 42.299 42.059 -0.106 0.000 1.159 109 L HN 0.341 nan 8.230 nan 0.000 0.442 110 F N 0.801 120.663 119.950 -0.147 0.000 2.746 110 F HA 0.644 5.175 4.527 0.007 0.000 0.313 110 F C 0.585 176.277 175.800 -0.180 0.000 1.095 110 F CA -0.611 57.308 58.000 -0.136 0.000 1.224 110 F CB 0.213 39.132 39.000 -0.135 0.000 1.060 110 F HN 0.284 nan 8.300 nan 0.000 0.584 111 A N 1.393 123.766 122.820 -0.746 0.000 2.371 111 A HA 0.486 4.811 4.320 0.008 0.000 0.311 111 A C -1.345 175.927 177.584 -0.520 0.000 1.068 111 A CA -0.689 51.001 52.037 -0.578 0.000 0.744 111 A CB 0.832 19.333 19.000 -0.830 0.000 1.239 111 A HN 0.342 nan 8.150 nan 0.000 0.435 112 N N 2.207 120.705 118.700 -0.337 0.000 2.407 112 N HA 0.484 5.229 4.740 0.008 0.000 0.277 112 N C -1.574 173.777 175.510 -0.265 0.000 0.995 112 N CA -0.177 52.700 53.050 -0.288 0.000 0.903 112 N CB 1.585 39.962 38.487 -0.184 0.000 1.218 112 N HN 0.311 nan 8.380 nan 0.000 0.487 113 V N 4.546 124.287 119.914 -0.288 0.000 2.370 113 V HA 0.465 4.590 4.120 0.008 0.000 0.283 113 V C 0.178 176.178 176.094 -0.157 0.000 1.023 113 V CA -0.595 61.552 62.300 -0.254 0.000 0.857 113 V CB 1.120 32.747 31.823 -0.328 0.000 0.985 113 V HN 0.542 nan 8.190 nan 0.000 0.443 114 R N 5.080 125.512 120.500 -0.113 0.000 2.407 114 R HA 0.394 4.739 4.340 0.008 0.000 0.298 114 R C -2.919 173.366 176.300 -0.025 0.000 1.166 114 R CA -1.740 54.322 56.100 -0.062 0.000 1.006 114 R CB 2.234 32.495 30.300 -0.065 0.000 1.145 114 R HN 0.439 nan 8.270 nan 0.000 0.538 115 P HA 0.253 nan 4.420 nan 0.000 0.278 115 P C -1.111 176.210 177.300 0.034 0.000 1.238 115 P CA -0.388 62.740 63.100 0.047 0.000 0.794 115 P CB 1.286 33.037 31.700 0.086 0.000 0.955 116 A N 2.405 125.245 122.820 0.033 0.000 2.522 116 A HA 0.526 4.851 4.320 0.008 0.000 0.285 116 A C -0.560 177.049 177.584 0.042 0.000 1.198 116 A CA -0.517 51.537 52.037 0.028 0.000 0.742 116 A CB 0.460 19.459 19.000 -0.001 0.000 1.176 116 A HN 0.424 nan 8.150 nan 0.000 0.444 117 K N 1.520 121.956 120.400 0.059 0.000 2.316 117 K HA 0.612 4.937 4.320 0.008 0.000 0.251 117 K C -0.204 176.443 176.600 0.080 0.000 0.934 117 K CA -0.427 55.901 56.287 0.068 0.000 0.802 117 K CB 1.613 34.158 32.500 0.075 0.000 1.171 117 K HN 0.592 nan 8.250 nan 0.000 0.426 118 S N 2.684 118.430 115.700 0.078 0.000 2.572 118 S HA 0.182 4.657 4.470 0.008 0.000 0.279 118 S C 0.072 174.739 174.600 0.111 0.000 1.341 118 S CA -0.449 57.804 58.200 0.088 0.000 1.043 118 S CB 0.278 63.521 63.200 0.072 0.000 0.887 118 S HN 0.348 nan 8.310 nan 0.000 0.516 119 I N 3.287 123.951 120.570 0.155 0.000 2.325 119 I HA 0.200 4.375 4.170 0.008 0.000 0.291 119 I C 0.612 176.830 176.117 0.167 0.000 1.019 119 I CA -0.606 60.805 61.300 0.185 0.000 1.302 119 I CB 0.546 38.715 38.000 0.283 0.000 1.401 119 I HN 0.512 nan 8.210 nan 0.000 0.485 120 E N 4.598 124.872 120.200 0.123 0.000 2.415 120 E HA 0.250 4.605 4.350 0.008 0.000 0.260 120 E C 1.201 177.872 176.600 0.119 0.000 1.016 120 E CA 0.636 57.096 56.400 0.100 0.000 0.924 120 E CB 0.614 30.358 29.700 0.073 0.000 0.961 120 E HN 0.896 nan 8.360 nan 0.000 0.459 121 G N 3.412 112.281 108.800 0.115 0.000 2.195 121 G HA2 -0.288 3.677 3.960 0.008 0.000 0.246 121 G HA3 -0.288 3.677 3.960 0.008 0.000 0.246 121 G C -0.128 174.899 174.900 0.211 0.000 0.984 121 G CA -0.010 45.166 45.100 0.126 0.000 0.633 121 G HN 0.425 nan 8.290 nan 0.000 0.525 122 F N 2.135 122.108 119.950 0.039 0.000 2.388 122 F HA 0.752 5.284 4.527 0.008 0.000 0.358 122 F C 0.265 176.087 175.800 0.037 0.000 1.122 122 F CA -2.596 55.428 58.000 0.041 0.000 1.056 122 F CB 1.435 40.465 39.000 0.051 0.000 1.155 122 F HN -0.006 nan 8.300 nan 0.000 0.461 123 K N 4.877 125.130 120.400 -0.244 0.000 2.315 123 K HA 0.281 4.606 4.320 0.008 0.000 0.291 123 K C -0.321 175.924 176.600 -0.592 0.000 1.074 123 K CA 0.068 56.170 56.287 -0.308 0.000 0.936 123 K CB -0.106 32.319 32.500 -0.125 0.000 1.049 123 K HN 0.758 nan 8.250 nan 0.000 0.471 124 T N -0.473 113.810 114.554 -0.452 0.000 2.938 124 T HA 0.191 4.546 4.350 0.008 0.000 0.285 124 T C 1.168 175.764 174.700 -0.174 0.000 1.028 124 T CA -0.367 61.525 62.100 -0.346 0.000 1.005 124 T CB 1.307 70.017 68.868 -0.263 0.000 1.157 124 T HN 0.435 nan 8.240 nan 0.000 0.550 125 T N -1.093 113.391 114.554 -0.117 0.000 2.821 125 T HA 0.032 4.387 4.350 0.008 0.000 0.267 125 T C -0.103 174.428 174.700 -0.281 0.000 1.046 125 T CA 0.794 62.788 62.100 -0.177 0.000 1.139 125 T CB -0.735 68.033 68.868 -0.166 0.000 0.871 125 T HN 0.541 nan 8.240 nan 0.000 0.454 126 Y N 1.121 121.388 120.300 -0.055 0.000 2.419 126 Y HA 0.628 5.183 4.550 0.009 0.000 0.328 126 Y C 0.429 176.309 175.900 -0.034 0.000 1.162 126 Y CA -1.104 56.975 58.100 -0.034 0.000 1.174 126 Y CB 1.349 39.798 38.460 -0.019 0.000 1.228 126 Y HN 0.148 nan 8.280 nan 0.000 0.473 127 E N 0.419 120.697 120.200 0.130 0.000 2.317 127 E HA 0.290 4.645 4.350 0.008 0.000 0.270 127 E C -0.944 175.703 176.600 0.079 0.000 0.885 127 E CA -1.004 55.438 56.400 0.069 0.000 0.760 127 E CB 1.757 31.472 29.700 0.024 0.000 1.227 127 E HN 0.709 nan 8.360 nan 0.000 0.434 128 N N -0.304 118.434 118.700 0.063 0.000 2.747 128 N HA -0.184 4.561 4.740 0.008 0.000 0.249 128 N C -0.562 174.988 175.510 0.068 0.000 1.107 128 N CA 0.556 53.642 53.050 0.060 0.000 0.707 128 N CB -0.875 37.642 38.487 0.052 0.000 1.054 128 N HN 0.248 nan 8.380 nan 0.000 0.555 129 V N -0.416 119.540 119.914 0.071 0.000 2.432 129 V HA 0.531 4.656 4.120 0.008 0.000 0.275 129 V C -0.215 175.914 176.094 0.059 0.000 1.043 129 V CA -0.039 62.298 62.300 0.063 0.000 0.925 129 V CB 1.792 33.641 31.823 0.042 0.000 0.985 129 V HN 0.183 nan 8.190 nan 0.000 0.466 130 D N 5.660 126.098 120.400 0.063 0.000 2.364 130 D HA 0.377 5.022 4.640 0.008 0.000 0.251 130 D C -0.942 175.400 176.300 0.071 0.000 1.282 130 D CA -0.158 53.881 54.000 0.065 0.000 0.927 130 D CB 0.684 41.523 40.800 0.066 0.000 1.267 130 D HN 0.634 nan 8.370 nan 0.000 0.531 131 L N 1.496 122.752 121.223 0.054 0.000 2.334 131 L HA 0.689 5.034 4.340 0.008 0.000 0.276 131 L C -0.270 176.629 176.870 0.048 0.000 1.014 131 L CA -1.135 53.732 54.840 0.045 0.000 0.815 131 L CB 2.315 44.371 42.059 -0.006 0.000 1.268 131 L HN -0.036 nan 8.230 nan 0.000 0.428 132 V N 3.764 123.713 119.914 0.058 0.000 2.483 132 V HA 0.449 4.574 4.120 0.008 0.000 0.297 132 V C -0.772 175.331 176.094 0.015 0.000 1.027 132 V CA -0.481 61.855 62.300 0.060 0.000 0.855 132 V CB 2.105 34.013 31.823 0.141 0.000 0.995 132 V HN 0.448 nan 8.190 nan 0.000 0.424 133 L N 6.582 127.790 121.223 -0.026 0.000 2.349 133 L HA 0.718 5.063 4.340 0.008 0.000 0.278 133 L C -0.957 175.865 176.870 -0.080 0.000 0.996 133 L CA -0.029 54.782 54.840 -0.048 0.000 0.825 133 L CB 1.452 43.477 42.059 -0.057 0.000 1.243 133 L HN 0.536 nan 8.230 nan 0.000 0.412 134 I N 5.103 125.631 120.570 -0.071 0.000 2.336 134 I HA 0.540 4.715 4.170 0.008 0.000 0.292 134 I C -0.014 176.075 176.117 -0.047 0.000 0.991 134 I CA -0.093 61.156 61.300 -0.086 0.000 1.227 134 I CB 1.316 39.283 38.000 -0.055 0.000 1.366 134 I HN 0.661 nan 8.210 nan 0.000 0.466 135 R N 4.753 125.205 120.500 -0.081 0.000 2.803 135 R HA 0.587 4.932 4.340 0.008 0.000 0.276 135 R C -0.555 175.697 176.300 -0.080 0.000 0.978 135 R CA -0.792 55.265 56.100 -0.073 0.000 0.939 135 R CB 1.407 31.644 30.300 -0.105 0.000 1.179 135 R HN 0.367 nan 8.270 nan 0.000 0.472 136 E N 1.161 121.322 120.200 -0.065 0.000 2.373 136 E HA 0.042 4.397 4.350 0.008 0.000 0.267 136 E C -0.565 175.950 176.600 -0.142 0.000 1.032 136 E CA 0.019 56.392 56.400 -0.045 0.000 0.889 136 E CB 1.015 30.709 29.700 -0.011 0.000 0.984 136 E HN 0.674 nan 8.360 nan 0.000 0.425 137 N N 1.071 119.722 118.700 -0.082 0.000 2.257 137 N HA 0.036 4.781 4.740 0.008 0.000 0.200 137 N C 0.948 176.464 175.510 0.011 0.000 1.163 137 N CA 0.216 53.221 53.050 -0.075 0.000 0.891 137 N CB 0.526 39.004 38.487 -0.015 0.000 1.067 137 N HN 0.304 nan 8.380 nan 0.000 0.497 138 T N 1.480 116.047 114.554 0.021 0.000 2.590 138 T HA -0.066 4.289 4.350 0.008 0.000 0.257 138 T C 1.125 175.842 174.700 0.028 0.000 1.080 138 T CA 1.291 63.423 62.100 0.053 0.000 1.180 138 T CB 0.022 68.926 68.868 0.061 0.000 0.865 138 T HN 0.425 nan 8.240 nan 0.000 0.403 139 E N -0.115 120.069 120.200 -0.026 0.000 3.597 139 E HA 0.513 4.868 4.350 0.008 0.000 0.372 139 E C 1.249 177.784 176.600 -0.107 0.000 0.630 139 E CA -0.309 56.070 56.400 -0.035 0.000 2.363 139 E CB -0.204 29.479 29.700 -0.028 0.000 2.062 139 E HN 0.404 nan 8.360 nan 0.000 0.569 140 G N 1.383 110.116 108.800 -0.112 0.000 2.550 140 G HA2 -0.418 3.547 3.960 0.008 0.000 0.277 140 G HA3 -0.418 3.547 3.960 0.008 0.000 0.277 140 G C 0.676 175.521 174.900 -0.091 0.000 1.190 140 G CA 0.623 45.627 45.100 -0.160 0.000 0.971 140 G HN 0.775 nan 8.290 nan 0.000 0.559 141 E N -0.133 120.006 120.200 -0.101 0.000 2.418 141 E HA 0.003 4.358 4.350 0.008 0.000 0.197 141 E C 1.829 178.544 176.600 0.192 0.000 1.026 141 E CA 1.298 57.712 56.400 0.023 0.000 0.862 141 E CB -0.071 29.638 29.700 0.015 0.000 0.799 141 E HN 0.581 nan 8.360 nan 0.000 0.518 142 Y N 2.234 122.496 120.300 -0.064 0.000 2.220 142 Y HA -0.036 4.519 4.550 0.009 0.000 0.291 142 Y C 2.467 178.340 175.900 -0.047 0.000 1.129 142 Y CA 0.757 58.824 58.100 -0.055 0.000 1.161 142 Y CB -0.381 38.045 38.460 -0.056 0.000 0.997 142 Y HN 0.154 nan 8.280 nan 0.000 0.522 143 S N -0.308 115.465 115.700 0.122 0.000 2.618 143 S HA 0.357 4.832 4.470 0.008 0.000 0.242 143 S C 0.869 175.483 174.600 0.024 0.000 0.972 143 S CA -0.148 58.081 58.200 0.049 0.000 1.004 143 S CB -0.697 62.522 63.200 0.031 0.000 0.778 143 S HN 0.212 nan 8.310 nan 0.000 0.459 144 G N 1.038 109.858 108.800 0.032 0.000 2.539 144 G HA2 0.604 4.569 3.960 0.008 0.000 0.258 144 G HA3 0.604 4.569 3.960 0.008 0.000 0.258 144 G C -0.623 174.283 174.900 0.010 0.000 1.202 144 G CA -0.755 44.355 45.100 0.016 0.000 0.851 144 G HN 0.515 nan 8.290 nan 0.000 0.556 145 I N 0.536 121.111 120.570 0.008 0.000 2.465 145 I HA 0.324 4.499 4.170 0.008 0.000 0.291 145 I C -0.315 175.826 176.117 0.041 0.000 1.014 145 I CA -0.466 60.838 61.300 0.007 0.000 1.093 145 I CB 2.299 40.285 38.000 -0.024 0.000 1.267 145 I HN 0.440 nan 8.210 nan 0.000 0.431 146 E N 4.828 125.063 120.200 0.058 0.000 2.238 146 E HA 0.542 4.897 4.350 0.008 0.000 0.267 146 E C -1.366 175.342 176.600 0.180 0.000 0.887 146 E CA -0.745 55.716 56.400 0.102 0.000 0.769 146 E CB 2.512 32.246 29.700 0.056 0.000 1.187 146 E HN 0.694 nan 8.360 nan 0.000 0.416 147 H N -0.307 118.760 119.070 -0.004 0.000 3.017 147 H HA 0.513 5.071 4.556 0.002 0.000 0.346 147 H C -1.129 174.197 175.328 -0.003 0.000 1.286 147 H CA -1.013 55.033 56.048 -0.004 0.000 1.120 147 H CB 0.843 30.603 29.762 -0.003 0.000 1.860 147 H HN 0.288 nan 8.280 nan 0.000 0.542 148 I N 3.291 123.781 120.570 -0.135 0.000 2.312 148 I HA 0.071 4.246 4.170 0.008 0.000 0.291 148 I C 0.430 176.368 176.117 -0.298 0.000 1.031 148 I CA -0.548 60.636 61.300 -0.194 0.000 1.293 148 I CB 1.480 39.438 38.000 -0.069 0.000 1.403 148 I HN 0.521 nan 8.210 nan 0.000 0.484 149 V N 5.333 125.030 119.914 -0.361 0.000 2.326 149 V HA -0.083 4.042 4.120 0.008 0.000 0.238 149 V C 0.772 176.804 176.094 -0.104 0.000 1.038 149 V CA 0.841 62.987 62.300 -0.257 0.000 1.032 149 V CB -0.022 31.660 31.823 -0.234 0.000 0.675 149 V HN 0.870 nan 8.190 nan 0.000 0.467 150 C N -1.183 118.066 119.300 -0.086 0.000 2.531 150 C HA 0.545 5.010 4.460 0.008 0.000 0.369 150 C C -1.096 173.866 174.990 -0.047 0.000 1.258 150 C CA -1.623 57.365 59.018 -0.049 0.000 1.876 150 C CB 0.547 28.267 27.740 -0.035 0.000 2.256 150 C HN 0.249 nan 8.230 nan 0.000 0.510 151 P HA 0.044 nan 4.420 nan 0.000 0.218 151 P C 1.064 178.347 177.300 -0.028 0.000 1.148 151 P CA 1.929 65.013 63.100 -0.026 0.000 0.822 151 P CB -0.055 31.635 31.700 -0.017 0.000 0.784 152 G N -1.393 107.390 108.800 -0.029 0.000 3.936 152 G HA2 0.334 4.299 3.960 0.008 0.000 0.296 152 G HA3 0.334 4.299 3.960 0.008 0.000 0.296 152 G C -0.573 174.306 174.900 -0.035 0.000 1.121 152 G CA 0.039 45.123 45.100 -0.027 0.000 0.899 152 G HN 0.081 nan 8.290 nan 0.000 0.542 153 V N 1.197 121.081 119.914 -0.051 0.000 2.409 153 V HA 0.322 4.447 4.120 0.008 0.000 0.290 153 V C -0.356 175.683 176.094 -0.091 0.000 1.017 153 V CA -0.742 61.521 62.300 -0.062 0.000 0.841 153 V CB 1.832 33.617 31.823 -0.063 0.000 1.003 153 V HN 0.007 nan 8.190 nan 0.000 0.426 154 V N 4.900 124.771 119.914 -0.071 0.000 2.439 154 V HA 0.451 4.576 4.120 0.008 0.000 0.282 154 V C 0.026 176.075 176.094 -0.074 0.000 1.039 154 V CA -0.362 61.891 62.300 -0.079 0.000 0.913 154 V CB 1.539 33.339 31.823 -0.038 0.000 0.983 154 V HN 0.930 nan 8.190 nan 0.000 0.460 155 Q N 2.696 122.433 119.800 -0.104 0.000 2.312 155 Q HA 0.531 4.876 4.340 0.008 0.000 0.263 155 Q C -0.933 175.110 176.000 0.071 0.000 0.995 155 Q CA -0.405 55.383 55.803 -0.026 0.000 0.853 155 Q CB 1.881 30.588 28.738 -0.052 0.000 1.300 155 Q HN 0.757 nan 8.270 nan 0.000 0.448 156 S N 3.906 119.639 115.700 0.056 0.000 2.475 156 S HA 0.582 5.057 4.470 0.008 0.000 0.298 156 S C -0.535 174.095 174.600 0.050 0.000 1.119 156 S CA -0.557 57.675 58.200 0.054 0.000 1.085 156 S CB 0.698 63.911 63.200 0.023 0.000 1.028 156 S HN 0.529 nan 8.310 nan 0.000 0.489 157 I N 3.119 123.715 120.570 0.042 0.000 2.418 157 I HA 0.459 4.634 4.170 0.008 0.000 0.287 157 I C -0.347 175.771 176.117 0.002 0.000 1.008 157 I CA -0.509 60.803 61.300 0.020 0.000 1.104 157 I CB 1.546 39.552 38.000 0.010 0.000 1.264 157 I HN 0.318 nan 8.210 nan 0.000 0.438 158 K N 5.606 126.002 120.400 -0.007 0.000 2.422 158 K HA 0.709 5.034 4.320 0.008 0.000 0.251 158 K C -1.588 174.997 176.600 -0.025 0.000 0.933 158 K CA -0.869 55.405 56.287 -0.022 0.000 0.798 158 K CB 3.022 35.498 32.500 -0.041 0.000 1.238 158 K HN 0.267 nan 8.250 nan 0.000 0.428 159 L N 3.187 124.393 121.223 -0.029 0.000 2.365 159 L HA 0.575 4.920 4.340 0.008 0.000 0.273 159 L C -1.135 175.718 176.870 -0.028 0.000 1.000 159 L CA -0.578 54.249 54.840 -0.021 0.000 0.819 159 L CB 1.647 43.699 42.059 -0.013 0.000 1.284 159 L HN 0.616 nan 8.230 nan 0.000 0.418 160 I N 2.464 123.026 120.570 -0.013 0.000 2.582 160 I HA 0.555 4.730 4.170 0.008 0.000 0.292 160 I C -0.789 175.343 176.117 0.026 0.000 1.066 160 I CA -0.203 61.098 61.300 0.000 0.000 1.053 160 I CB 2.236 40.233 38.000 -0.004 0.000 1.241 160 I HN 0.748 nan 8.210 nan 0.000 0.421 161 T N 2.863 117.441 114.554 0.039 0.000 2.908 161 T HA 0.383 4.738 4.350 0.008 0.000 0.290 161 T C 0.873 175.604 174.700 0.052 0.000 1.034 161 T CA -0.757 61.366 62.100 0.037 0.000 1.010 161 T CB 2.095 70.977 68.868 0.022 0.000 1.068 161 T HN 0.803 nan 8.240 nan 0.000 0.481 162 R N 1.050 121.572 120.500 0.037 0.000 2.096 162 R HA -0.168 4.177 4.340 0.008 0.000 0.240 162 R C 1.137 177.445 176.300 0.014 0.000 1.139 162 R CA 2.293 58.408 56.100 0.026 0.000 0.952 162 R CB -0.679 29.629 30.300 0.014 0.000 0.854 162 R HN 0.720 nan 8.270 nan 0.000 0.436 163 D N 0.444 120.849 120.400 0.009 0.000 2.092 163 D HA -0.157 4.487 4.640 0.008 0.000 0.193 163 D C 1.833 178.126 176.300 -0.012 0.000 0.994 163 D CA 1.940 55.938 54.000 -0.003 0.000 0.828 163 D CB -0.442 40.356 40.800 -0.004 0.000 0.963 163 D HN 0.469 nan 8.370 nan 0.000 0.450 164 A N 0.247 123.070 122.820 0.006 0.000 1.969 164 A HA -0.114 4.211 4.320 0.008 0.000 0.218 164 A C 2.397 180.007 177.584 0.042 0.000 1.169 164 A CA 1.674 53.716 52.037 0.008 0.000 0.635 164 A CB -0.376 18.644 19.000 0.033 0.000 0.810 164 A HN 0.152 nan 8.150 nan 0.000 0.445 165 S N -0.633 115.112 115.700 0.075 0.000 2.371 165 S HA -0.085 4.390 4.470 0.008 0.000 0.224 165 S C 1.198 175.773 174.600 -0.042 0.000 1.029 165 S CA 0.705 58.960 58.200 0.091 0.000 0.978 165 S CB -0.169 63.101 63.200 0.117 0.000 0.833 165 S HN 0.731 nan 8.310 nan 0.000 0.466 166 E N 1.223 121.400 120.200 -0.038 0.000 1.842 166 E HA 0.196 4.551 4.350 0.008 0.000 0.278 166 E C 0.589 177.178 176.600 -0.019 0.000 1.171 166 E CA 0.053 56.437 56.400 -0.026 0.000 1.127 166 E CB 0.021 29.715 29.700 -0.010 0.000 1.100 166 E HN 0.280 nan 8.360 nan 0.000 0.456 167 R N 1.255 121.752 120.500 -0.006 0.000 1.950 167 R HA -0.122 4.223 4.340 0.008 0.000 0.029 167 R C 1.386 177.741 176.300 0.091 0.000 0.821 167 R CA 0.905 56.959 56.100 -0.077 0.000 3.453 167 R CB -0.585 29.534 30.300 -0.301 0.000 0.808 167 R HN 0.256 nan 8.270 nan 0.000 0.571 168 V N 0.714 120.719 119.914 0.152 0.000 2.453 168 V HA -0.009 4.116 4.120 0.008 0.000 0.247 168 V C 2.186 178.380 176.094 0.166 0.000 1.048 168 V CA 1.830 64.279 62.300 0.248 0.000 1.049 168 V CB -0.597 31.357 31.823 0.219 0.000 0.672 168 V HN 0.284 nan 8.190 nan 0.000 0.457 169 I N -0.309 120.293 120.570 0.052 0.000 2.233 169 I HA -0.129 4.046 4.170 0.008 0.000 0.243 169 I C 3.042 179.200 176.117 0.069 0.000 1.093 169 I CA 1.384 62.657 61.300 -0.045 0.000 1.380 169 I CB -0.450 37.448 38.000 -0.170 0.000 1.067 169 I HN 0.152 nan 8.210 nan 0.000 0.413 170 R N 0.112 120.708 120.500 0.160 0.000 2.112 170 R HA -0.271 4.074 4.340 0.008 0.000 0.242 170 R C 2.431 178.838 176.300 0.179 0.000 1.137 170 R CA 2.284 58.506 56.100 0.203 0.000 0.944 170 R CB -0.850 29.582 30.300 0.220 0.000 0.857 170 R HN 0.357 nan 8.270 nan 0.000 0.435 171 Y N 0.911 121.289 120.300 0.130 0.000 2.207 171 Y HA -0.250 4.306 4.550 0.009 0.000 0.287 171 Y C 2.233 178.184 175.900 0.085 0.000 1.156 171 Y CA 1.462 59.652 58.100 0.149 0.000 1.182 171 Y CB -0.205 38.374 38.460 0.199 0.000 0.979 171 Y HN 0.121 nan 8.280 nan 0.000 0.521 172 A N -0.404 122.466 122.820 0.083 0.000 1.898 172 A HA -0.133 4.192 4.320 0.008 0.000 0.216 172 A C 2.090 179.574 177.584 -0.166 0.000 1.181 172 A CA 1.473 53.471 52.037 -0.065 0.000 0.620 172 A CB -1.339 17.563 19.000 -0.163 0.000 0.819 172 A HN 0.535 nan 8.150 nan 0.000 0.442 173 F N 0.393 120.218 119.950 -0.209 0.000 2.046 173 F HA -0.193 4.339 4.527 0.008 0.000 0.297 173 F C 2.605 178.238 175.800 -0.278 0.000 1.123 173 F CA 1.757 59.526 58.000 -0.385 0.000 1.199 173 F CB -0.242 38.162 39.000 -0.993 0.000 0.972 173 F HN 0.258 nan 8.300 nan 0.000 0.474 174 E N -1.078 119.092 120.200 -0.050 0.000 2.209 174 E HA -0.274 4.081 4.350 0.008 0.000 0.196 174 E C 1.766 178.329 176.600 -0.062 0.000 0.993 174 E CA 1.305 57.710 56.400 0.008 0.000 0.819 174 E CB -0.372 29.354 29.700 0.044 0.000 0.745 174 E HN 0.562 nan 8.360 nan 0.000 0.477 175 Y N 0.609 120.732 120.300 -0.294 0.000 2.420 175 Y HA 0.031 4.586 4.550 0.009 0.000 0.292 175 Y C 2.179 178.013 175.900 -0.109 0.000 1.119 175 Y CA 0.825 58.759 58.100 -0.277 0.000 1.229 175 Y CB 0.114 38.338 38.460 -0.394 0.000 1.026 175 Y HN -0.022 nan 8.280 nan 0.000 0.554 176 A N 0.687 123.533 122.820 0.042 0.000 1.874 176 A HA -0.096 4.229 4.320 0.008 0.000 0.214 176 A C 2.304 179.883 177.584 -0.007 0.000 1.189 176 A CA 1.309 53.364 52.037 0.031 0.000 0.615 176 A CB -0.716 18.315 19.000 0.053 0.000 0.830 176 A HN 0.481 nan 8.150 nan 0.000 0.443 177 R N 0.087 120.601 120.500 0.025 0.000 2.094 177 R HA -0.174 4.171 4.340 0.008 0.000 0.239 177 R C 2.152 178.432 176.300 -0.034 0.000 1.137 177 R CA 1.880 57.997 56.100 0.027 0.000 0.943 177 R CB -0.569 29.782 30.300 0.085 0.000 0.850 177 R HN 0.376 nan 8.270 nan 0.000 0.433 178 A N 1.295 124.062 122.820 -0.088 0.000 2.131 178 A HA -0.109 4.216 4.320 0.008 0.000 0.220 178 A C 1.975 179.440 177.584 -0.198 0.000 1.158 178 A CA 1.629 53.580 52.037 -0.143 0.000 0.665 178 A CB -0.579 18.310 19.000 -0.185 0.000 0.795 178 A HN 0.687 nan 8.150 nan 0.000 0.460 179 I N -5.929 114.502 120.570 -0.231 0.000 4.081 179 I HA 0.520 4.695 4.170 0.008 0.000 0.333 179 I C 0.881 176.946 176.117 -0.086 0.000 1.413 179 I CA 0.216 61.401 61.300 -0.191 0.000 1.110 179 I CB -0.036 37.800 38.000 -0.273 0.000 1.082 179 I HN 0.270 nan 8.210 nan 0.000 0.402 180 G N 2.491 111.256 108.800 -0.059 0.000 2.353 180 G HA2 -0.258 3.707 3.960 0.008 0.000 0.294 180 G HA3 -0.258 3.707 3.960 0.008 0.000 0.294 180 G C -0.272 174.628 174.900 -0.001 0.000 1.077 180 G CA -0.184 44.904 45.100 -0.019 0.000 1.098 180 G HN 0.583 nan 8.290 nan 0.000 0.511 181 R N 0.205 120.710 120.500 0.009 0.000 2.534 181 R HA 0.507 4.852 4.340 0.008 0.000 0.301 181 R C -1.443 174.883 176.300 0.043 0.000 0.961 181 R CA -1.973 54.145 56.100 0.028 0.000 0.871 181 R CB 1.944 32.268 30.300 0.039 0.000 1.170 181 R HN 0.110 nan 8.270 nan 0.000 0.446 182 P HA -0.076 nan 4.420 nan 0.000 0.215 182 P C -0.582 176.758 177.300 0.067 0.000 1.157 182 P CA 1.105 64.236 63.100 0.050 0.000 0.859 182 P CB 0.359 32.080 31.700 0.034 0.000 0.786 183 R N 0.149 120.681 120.500 0.054 0.000 2.407 183 R HA 0.510 4.855 4.340 0.008 0.000 0.303 183 R C -0.575 175.750 176.300 0.042 0.000 0.981 183 R CA -0.913 55.221 56.100 0.057 0.000 0.905 183 R CB 1.760 32.082 30.300 0.037 0.000 1.099 183 R HN -0.101 nan 8.270 nan 0.000 0.459 184 V N 2.016 121.940 119.914 0.017 0.000 2.417 184 V HA 0.570 4.695 4.120 0.008 0.000 0.291 184 V C -0.335 175.734 176.094 -0.043 0.000 1.024 184 V CA -0.679 61.569 62.300 -0.086 0.000 0.861 184 V CB 1.112 32.708 31.823 -0.378 0.000 0.985 184 V HN 0.684 nan 8.190 nan 0.000 0.436 185 I N 6.049 126.622 120.570 0.006 0.000 2.312 185 I HA 0.387 4.562 4.170 0.008 0.000 0.290 185 I C -0.177 175.975 176.117 0.058 0.000 1.008 185 I CA -0.766 60.570 61.300 0.061 0.000 1.226 185 I CB 1.786 39.869 38.000 0.138 0.000 1.371 185 I HN 0.426 nan 8.210 nan 0.000 0.468 186 V N 7.718 127.682 119.914 0.083 0.000 2.432 186 V HA 0.195 4.320 4.120 0.008 0.000 0.271 186 V C 0.227 176.463 176.094 0.237 0.000 1.046 186 V CA -0.472 61.927 62.300 0.165 0.000 0.945 186 V CB 1.559 33.476 31.823 0.157 0.000 0.992 186 V HN 0.380 nan 8.190 nan 0.000 0.471 187 V N 6.664 126.703 119.914 0.208 0.000 2.394 187 V HA 0.551 4.676 4.120 0.008 0.000 0.282 187 V C -0.159 176.012 176.094 0.128 0.000 1.031 187 V CA -0.342 62.025 62.300 0.112 0.000 0.881 187 V CB 1.023 32.838 31.823 -0.013 0.000 0.982 187 V HN 1.183 nan 8.190 nan 0.000 0.451 188 H N 3.164 122.186 119.070 -0.081 0.000 2.966 188 H HA 0.792 5.352 4.556 0.008 0.000 0.330 188 H C -0.999 174.202 175.328 -0.213 0.000 1.292 188 H CA -1.148 54.849 56.048 -0.085 0.000 1.127 188 H CB 1.588 31.391 29.762 0.068 0.000 1.863 188 H HN 0.320 nan 8.280 nan 0.000 0.543 189 K N 0.275 120.565 120.400 -0.183 0.000 2.211 189 K HA 0.294 4.619 4.320 0.008 0.000 0.237 189 K C -0.135 176.462 176.600 -0.006 0.000 1.002 189 K CA -0.890 55.275 56.287 -0.203 0.000 0.885 189 K CB 1.895 34.342 32.500 -0.089 0.000 1.136 189 K HN 0.739 nan 8.250 nan 0.000 0.448 190 S N 0.977 116.659 115.700 -0.030 0.000 3.631 190 S HA -0.128 4.347 4.470 0.008 0.000 0.431 190 S C 1.407 176.083 174.600 0.126 0.000 1.132 190 S CA 1.011 59.234 58.200 0.038 0.000 1.188 190 S CB -0.486 62.725 63.200 0.019 0.000 0.805 190 S HN 0.627 nan 8.310 nan 0.000 0.526 191 T N 4.430 119.113 114.554 0.214 0.000 2.849 191 T HA -0.138 4.217 4.350 0.008 0.000 0.270 191 T C 1.463 176.221 174.700 0.097 0.000 1.066 191 T CA 1.662 63.872 62.100 0.183 0.000 1.130 191 T CB -0.216 68.741 68.868 0.149 0.000 0.864 191 T HN 0.653 nan 8.240 nan 0.000 0.481 192 I N 0.085 120.701 120.570 0.077 0.000 3.228 192 I HA 0.213 4.388 4.170 0.008 0.000 0.279 192 I C 2.026 178.170 176.117 0.045 0.000 1.221 192 I CA 0.757 62.088 61.300 0.052 0.000 1.458 192 I CB -0.028 37.997 38.000 0.042 0.000 1.105 192 I HN 0.164 nan 8.210 nan 0.000 0.445 193 Q N 1.329 121.158 119.800 0.048 0.000 2.319 193 Q HA 0.219 4.564 4.340 0.008 0.000 0.202 193 Q C -0.333 175.694 176.000 0.044 0.000 0.896 193 Q CA 0.187 56.013 55.803 0.039 0.000 0.942 193 Q CB 0.523 29.280 28.738 0.031 0.000 1.083 193 Q HN 0.420 nan 8.270 nan 0.000 0.510 194 R N 1.179 121.714 120.500 0.059 0.000 2.507 194 R HA 0.232 4.577 4.340 0.008 0.000 0.298 194 R C 0.823 177.164 176.300 0.068 0.000 1.087 194 R CA -0.220 55.918 56.100 0.063 0.000 0.917 194 R CB 0.079 30.424 30.300 0.076 0.000 1.173 194 R HN 0.034 nan 8.270 nan 0.000 0.472 195 L N -0.647 120.607 121.223 0.052 0.000 2.610 195 L HA 0.270 4.615 4.340 0.008 0.000 0.232 195 L C 1.277 178.180 176.870 0.056 0.000 1.149 195 L CA 1.006 55.876 54.840 0.050 0.000 0.872 195 L CB -0.082 41.999 42.059 0.037 0.000 0.992 195 L HN 0.563 nan 8.230 nan 0.000 0.447 196 A N 0.545 123.399 122.820 0.058 0.000 1.930 196 A HA -0.117 4.208 4.320 0.008 0.000 0.215 196 A C 1.888 179.529 177.584 0.095 0.000 1.176 196 A CA 1.377 53.449 52.037 0.059 0.000 0.632 196 A CB -0.303 18.715 19.000 0.030 0.000 0.819 196 A HN 0.495 nan 8.150 nan 0.000 0.445 197 D N -0.374 120.096 120.400 0.116 0.000 2.277 197 D HA -0.033 4.612 4.640 0.008 0.000 0.208 197 D C 1.977 178.354 176.300 0.127 0.000 0.962 197 D CA 1.080 55.179 54.000 0.166 0.000 0.865 197 D CB -0.232 40.709 40.800 0.236 0.000 0.939 197 D HN 0.456 nan 8.370 nan 0.000 0.510 198 G N 1.534 110.387 108.800 0.087 0.000 2.432 198 G HA2 -0.203 3.762 3.960 0.008 0.000 0.219 198 G HA3 -0.203 3.762 3.960 0.008 0.000 0.219 198 G C 1.669 176.602 174.900 0.055 0.000 1.135 198 G CA 0.195 45.324 45.100 0.048 0.000 0.767 198 G HN 0.277 nan 8.290 nan 0.000 0.550 199 L N -1.422 119.854 121.223 0.088 0.000 2.131 199 L HA 0.250 4.595 4.340 0.008 0.000 0.206 199 L C 2.481 179.417 176.870 0.110 0.000 1.087 199 L CA 0.945 55.835 54.840 0.083 0.000 0.767 199 L CB -0.197 41.912 42.059 0.083 0.000 0.917 199 L HN 0.169 nan 8.230 nan 0.000 0.441 200 F N -0.290 119.659 119.950 -0.000 0.000 2.186 200 F HA -0.165 4.367 4.527 0.009 0.000 0.299 200 F C 2.083 177.873 175.800 -0.016 0.000 1.090 200 F CA 1.761 59.762 58.000 0.003 0.000 1.307 200 F CB -0.139 38.875 39.000 0.022 0.000 1.019 200 F HN -0.145 nan 8.300 nan 0.000 0.489 201 V N 0.376 120.331 119.914 0.068 0.000 2.453 201 V HA -0.265 3.860 4.120 0.008 0.000 0.247 201 V C 2.066 178.122 176.094 -0.064 0.000 1.048 201 V CA 1.857 64.122 62.300 -0.058 0.000 1.049 201 V CB -0.713 31.013 31.823 -0.162 0.000 0.672 201 V HN 0.312 nan 8.190 nan 0.000 0.457 202 N N 0.242 118.921 118.700 -0.035 0.000 2.120 202 N HA -0.122 4.623 4.740 0.008 0.000 0.188 202 N C 1.771 177.259 175.510 -0.036 0.000 1.024 202 N CA 1.212 54.247 53.050 -0.025 0.000 0.852 202 N CB -0.603 37.880 38.487 -0.007 0.000 1.003 202 N HN 0.308 nan 8.380 nan 0.000 0.424 203 V N 1.443 121.316 119.914 -0.067 0.000 2.392 203 V HA -0.205 3.920 4.120 0.008 0.000 0.249 203 V C 2.284 178.333 176.094 -0.075 0.000 1.059 203 V CA 1.806 64.057 62.300 -0.082 0.000 1.051 203 V CB -0.868 30.875 31.823 -0.134 0.000 0.658 203 V HN 0.321 nan 8.190 nan 0.000 0.455 204 A N -0.645 122.101 122.820 -0.123 0.000 1.930 204 A HA -0.190 4.135 4.320 0.008 0.000 0.217 204 A C 2.262 179.898 177.584 0.088 0.000 1.175 204 A CA 1.625 53.647 52.037 -0.026 0.000 0.627 204 A CB -0.339 18.594 19.000 -0.112 0.000 0.815 204 A HN 0.542 nan 8.150 nan 0.000 0.443 205 K N -0.789 119.630 120.400 0.032 0.000 2.217 205 K HA -0.083 4.242 4.320 0.008 0.000 0.202 205 K C 1.920 178.539 176.600 0.031 0.000 1.051 205 K CA 1.216 57.529 56.287 0.042 0.000 0.952 205 K CB 0.014 32.524 32.500 0.018 0.000 0.736 205 K HN 0.445 nan 8.250 nan 0.000 0.453 206 E N 1.042 121.254 120.200 0.021 0.000 2.107 206 E HA -0.056 4.299 4.350 0.008 0.000 0.191 206 E C 1.505 178.114 176.600 0.015 0.000 0.982 206 E CA 0.850 57.257 56.400 0.011 0.000 0.809 206 E CB 0.112 29.816 29.700 0.006 0.000 0.756 206 E HN 0.178 nan 8.360 nan 0.000 0.459 207 L N -0.303 120.947 121.223 0.044 0.000 2.446 207 L HA 0.065 4.410 4.340 0.008 0.000 0.219 207 L C 2.294 179.109 176.870 -0.091 0.000 1.116 207 L CA 0.419 55.286 54.840 0.045 0.000 0.844 207 L CB -0.226 41.923 42.059 0.151 0.000 0.970 207 L HN 0.107 nan 8.230 nan 0.000 0.457 208 S N 1.201 116.867 115.700 -0.058 0.000 2.383 208 S HA -0.214 4.261 4.470 0.008 0.000 0.229 208 S C 2.038 176.576 174.600 -0.103 0.000 1.030 208 S CA 1.792 59.935 58.200 -0.096 0.000 1.002 208 S CB -0.019 63.212 63.200 0.051 0.000 0.829 208 S HN 0.558 nan 8.310 nan 0.000 0.467 209 K N 0.384 120.743 120.400 -0.068 0.000 2.228 209 K HA 0.036 4.361 4.320 0.008 0.000 0.202 209 K C 1.308 177.833 176.600 -0.126 0.000 1.051 209 K CA 1.149 57.392 56.287 -0.072 0.000 0.960 209 K CB -0.314 32.156 32.500 -0.050 0.000 0.743 209 K HN 0.441 nan 8.250 nan 0.000 0.458 210 E N 0.211 120.305 120.200 -0.176 0.000 2.511 210 E HA -0.048 4.307 4.350 0.008 0.000 0.196 210 E C -0.619 175.576 176.600 -0.674 0.000 1.066 210 E CA 0.360 56.532 56.400 -0.379 0.000 0.871 210 E CB -0.028 29.421 29.700 -0.419 0.000 0.863 210 E HN 0.379 nan 8.360 nan 0.000 0.520 211 Y N -0.642 119.486 120.300 -0.287 0.000 2.592 211 Y HA 0.229 4.784 4.550 0.008 0.000 0.354 211 Y C -2.112 173.682 175.900 -0.176 0.000 1.063 211 Y CA -2.090 55.846 58.100 -0.274 0.000 1.205 211 Y CB 1.242 39.394 38.460 -0.513 0.000 1.106 211 Y HN 0.018 nan 8.280 nan 0.000 0.649 212 P HA -0.091 nan 4.420 nan 0.000 0.225 212 P C 1.007 178.321 177.300 0.025 0.000 1.156 212 P CA 1.255 64.350 63.100 -0.008 0.000 0.787 212 P CB 0.387 32.069 31.700 -0.031 0.000 0.802 213 D N -1.430 118.996 120.400 0.043 0.000 2.371 213 D HA -0.044 4.601 4.640 0.008 0.000 0.221 213 D C 0.301 176.650 176.300 0.083 0.000 0.986 213 D CA 0.637 54.670 54.000 0.056 0.000 0.899 213 D CB -0.111 40.723 40.800 0.056 0.000 0.902 213 D HN 0.099 nan 8.370 nan 0.000 0.530 214 L N 0.992 122.283 121.223 0.114 0.000 2.346 214 L HA 0.323 4.668 4.340 0.008 0.000 0.276 214 L C -0.139 176.825 176.870 0.156 0.000 1.006 214 L CA -0.677 54.260 54.840 0.161 0.000 0.817 214 L CB 1.949 44.174 42.059 0.278 0.000 1.272 214 L HN -0.252 nan 8.230 nan 0.000 0.421 215 T N 3.931 118.568 114.554 0.139 0.000 2.743 215 T HA 0.413 4.768 4.350 0.008 0.000 0.293 215 T C -0.223 174.570 174.700 0.154 0.000 0.945 215 T CA -0.289 61.883 62.100 0.120 0.000 1.030 215 T CB 0.687 69.599 68.868 0.074 0.000 0.912 215 T HN 0.310 nan 8.240 nan 0.000 0.483 216 L N 4.489 125.815 121.223 0.172 0.000 2.260 216 L HA 0.413 4.758 4.340 0.008 0.000 0.289 216 L C -0.085 176.845 176.870 0.100 0.000 1.057 216 L CA 0.044 54.985 54.840 0.169 0.000 0.811 216 L CB 0.188 42.391 42.059 0.240 0.000 1.184 216 L HN 0.575 nan 8.230 nan 0.000 0.429 217 E N 2.647 122.893 120.200 0.078 0.000 2.202 217 E HA 0.549 4.904 4.350 0.008 0.000 0.272 217 E C -0.639 176.013 176.600 0.086 0.000 0.951 217 E CA -0.737 55.707 56.400 0.073 0.000 0.813 217 E CB 1.574 31.311 29.700 0.062 0.000 1.151 217 E HN 0.670 nan 8.360 nan 0.000 0.398 218 T N -0.626 113.989 114.554 0.101 0.000 2.888 218 T HA 0.578 4.933 4.350 0.008 0.000 0.284 218 T C -0.368 174.447 174.700 0.191 0.000 1.017 218 T CA -0.837 61.357 62.100 0.156 0.000 1.022 218 T CB 1.814 70.758 68.868 0.127 0.000 1.013 218 T HN 0.466 nan 8.240 nan 0.000 0.465 219 E N 1.666 122.001 120.200 0.225 0.000 2.321 219 E HA 0.422 4.777 4.350 0.008 0.000 0.278 219 E C -0.842 175.687 176.600 -0.118 0.000 0.902 219 E CA -0.792 55.662 56.400 0.091 0.000 0.758 219 E CB 1.797 31.551 29.700 0.090 0.000 1.213 219 E HN 0.667 nan 8.360 nan 0.000 0.426 220 L N 5.504 126.587 121.223 -0.234 0.000 2.499 220 L HA 0.092 4.437 4.340 0.008 0.000 0.273 220 L C 1.823 178.513 176.870 -0.299 0.000 1.195 220 L CA 0.348 54.940 54.840 -0.414 0.000 0.882 220 L CB 0.405 42.311 42.059 -0.254 0.000 1.133 220 L HN 0.821 nan 8.230 nan 0.000 0.483 221 I N 1.781 122.117 120.570 -0.390 0.000 2.315 221 I HA -0.321 3.854 4.170 0.008 0.000 0.251 221 I C 1.501 177.480 176.117 -0.231 0.000 1.125 221 I CA 1.616 62.712 61.300 -0.339 0.000 1.392 221 I CB 0.175 37.856 38.000 -0.532 0.000 1.065 221 I HN 0.781 nan 8.210 nan 0.000 0.424 222 D N 1.036 121.315 120.400 -0.202 0.000 2.092 222 D HA -0.206 4.439 4.640 0.008 0.000 0.193 222 D C 1.880 178.124 176.300 -0.093 0.000 0.994 222 D CA 1.442 55.364 54.000 -0.130 0.000 0.828 222 D CB -0.446 40.290 40.800 -0.107 0.000 0.963 222 D HN 0.378 nan 8.370 nan 0.000 0.450 223 N N 0.133 118.784 118.700 -0.082 0.000 2.188 223 N HA -0.063 4.682 4.740 0.008 0.000 0.184 223 N C 1.812 177.314 175.510 -0.013 0.000 1.018 223 N CA 0.666 53.696 53.050 -0.034 0.000 0.858 223 N CB -0.390 38.087 38.487 -0.016 0.000 0.989 223 N HN 0.029 nan 8.380 nan 0.000 0.426 224 S N 0.652 116.323 115.700 -0.048 0.000 2.370 224 S HA -0.117 4.358 4.470 0.008 0.000 0.226 224 S C 2.189 176.713 174.600 -0.127 0.000 1.033 224 S CA 1.354 59.509 58.200 -0.075 0.000 1.011 224 S CB -0.416 62.695 63.200 -0.147 0.000 0.852 224 S HN 0.395 nan 8.310 nan 0.000 0.457 225 V N 0.660 120.502 119.914 -0.120 0.000 2.719 225 V HA 0.081 4.206 4.120 0.008 0.000 0.252 225 V C 1.738 177.793 176.094 -0.064 0.000 1.065 225 V CA 1.067 63.299 62.300 -0.113 0.000 1.086 225 V CB -0.562 31.196 31.823 -0.109 0.000 0.700 225 V HN 0.468 nan 8.190 nan 0.000 0.467 226 L N -0.132 121.069 121.223 -0.036 0.000 2.027 226 L HA -0.118 4.227 4.340 0.008 0.000 0.206 226 L C 2.808 179.694 176.870 0.028 0.000 1.074 226 L CA 2.277 57.114 54.840 -0.004 0.000 0.745 226 L CB -0.361 41.697 42.059 -0.001 0.000 0.898 226 L HN 0.369 nan 8.230 nan 0.000 0.433 227 K N -0.865 119.573 120.400 0.062 0.000 2.025 227 K HA -0.121 4.204 4.320 0.008 0.000 0.207 227 K C 1.901 178.600 176.600 0.165 0.000 1.049 227 K CA 1.281 57.654 56.287 0.143 0.000 0.933 227 K CB -0.160 32.498 32.500 0.262 0.000 0.714 227 K HN 0.180 nan 8.250 nan 0.000 0.438 228 V N 1.244 121.206 119.914 0.080 0.000 2.407 228 V HA -0.196 3.929 4.120 0.008 0.000 0.248 228 V C 2.220 178.298 176.094 -0.027 0.000 1.055 228 V CA 1.442 63.730 62.300 -0.020 0.000 1.049 228 V CB -0.297 31.359 31.823 -0.278 0.000 0.662 228 V HN 0.086 nan 8.190 nan 0.000 0.455 229 V N 0.709 120.602 119.914 -0.035 0.000 2.591 229 V HA -0.159 3.966 4.120 0.008 0.000 0.249 229 V C 2.714 178.871 176.094 0.105 0.000 1.053 229 V CA 2.104 64.388 62.300 -0.028 0.000 1.068 229 V CB -0.705 31.099 31.823 -0.032 0.000 0.689 229 V HN 0.811 nan 8.190 nan 0.000 0.462 230 T N -1.558 113.050 114.554 0.091 0.000 2.857 230 T HA -0.081 4.274 4.350 0.008 0.000 0.266 230 T C 1.007 175.777 174.700 0.117 0.000 1.048 230 T CA 1.441 63.603 62.100 0.103 0.000 1.139 230 T CB -0.178 68.731 68.868 0.068 0.000 0.874 230 T HN 0.406 nan 8.240 nan 0.000 0.455 231 N N 1.250 120.020 118.700 0.116 0.000 2.751 231 N HA 0.355 5.100 4.740 0.008 0.000 0.238 231 N C -2.755 172.839 175.510 0.139 0.000 1.351 231 N CA -1.891 51.229 53.050 0.116 0.000 0.751 231 N CB 1.567 40.103 38.487 0.083 0.000 1.342 231 N HN -0.115 nan 8.380 nan 0.000 0.540 232 P HA -0.140 nan 4.420 nan 0.000 0.218 232 P C 1.251 178.640 177.300 0.149 0.000 1.148 232 P CA 1.196 64.366 63.100 0.118 0.000 0.822 232 P CB 0.215 31.951 31.700 0.060 0.000 0.784 233 S N -0.202 115.565 115.700 0.111 0.000 2.419 233 S HA -0.116 4.359 4.470 0.008 0.000 0.233 233 S C 2.028 176.669 174.600 0.068 0.000 1.016 233 S CA 1.022 59.272 58.200 0.083 0.000 0.974 233 S CB -1.442 61.794 63.200 0.059 0.000 0.786 233 S HN 0.135 nan 8.310 nan 0.000 0.492 234 A N -0.191 122.663 122.820 0.057 0.000 2.234 234 A HA 0.078 4.403 4.320 0.008 0.000 0.216 234 A C 1.234 178.691 177.584 -0.212 0.000 1.167 234 A CA 0.861 52.851 52.037 -0.078 0.000 0.698 234 A CB -0.748 18.173 19.000 -0.133 0.000 0.779 234 A HN 0.716 nan 8.150 nan 0.000 0.475 235 Y N -1.315 118.992 120.300 0.011 0.000 2.641 235 Y HA 0.088 4.643 4.550 0.009 0.000 0.248 235 Y C 2.193 178.102 175.900 0.016 0.000 1.170 235 Y CA 0.469 58.575 58.100 0.010 0.000 1.201 235 Y CB 0.257 38.718 38.460 0.002 0.000 1.232 235 Y HN 0.361 nan 8.280 nan 0.000 0.537 236 T N -3.158 111.466 114.554 0.117 0.000 3.113 236 T HA -0.093 4.262 4.350 0.008 0.000 0.256 236 T C 0.875 175.614 174.700 0.065 0.000 1.131 236 T CA 0.893 63.047 62.100 0.090 0.000 1.074 236 T CB -0.165 68.745 68.868 0.070 0.000 0.944 236 T HN 0.374 nan 8.240 nan 0.000 0.516 237 D N 0.858 121.286 120.400 0.046 0.000 2.427 237 D HA 0.459 5.104 4.640 0.008 0.000 0.224 237 D C 0.237 176.564 176.300 0.044 0.000 1.157 237 D CA -0.440 53.580 54.000 0.033 0.000 0.828 237 D CB 0.167 40.973 40.800 0.009 0.000 0.974 237 D HN 0.538 nan 8.370 nan 0.000 0.498 238 A N -0.212 122.654 122.820 0.077 0.000 2.539 238 A HA 0.603 4.928 4.320 0.008 0.000 0.296 238 A C -1.304 176.343 177.584 0.105 0.000 1.073 238 A CA -0.730 51.362 52.037 0.092 0.000 0.700 238 A CB 2.334 21.408 19.000 0.122 0.000 1.296 238 A HN 0.034 nan 8.150 nan 0.000 0.405 239 V N 1.767 121.728 119.914 0.079 0.000 2.409 239 V HA 0.480 4.605 4.120 0.008 0.000 0.291 239 V C -0.011 176.101 176.094 0.030 0.000 1.020 239 V CA -0.364 61.977 62.300 0.068 0.000 0.848 239 V CB 1.672 33.539 31.823 0.074 0.000 0.990 239 V HN 0.901 nan 8.190 nan 0.000 0.430 240 S N 4.205 119.923 115.700 0.030 0.000 2.525 240 S HA 0.725 5.200 4.470 0.008 0.000 0.278 240 S C -0.252 174.350 174.600 0.003 0.000 1.234 240 S CA -0.619 57.590 58.200 0.016 0.000 1.058 240 S CB 1.657 64.853 63.200 -0.006 0.000 0.983 240 S HN 0.639 nan 8.310 nan 0.000 0.495 241 V N -0.002 119.930 119.914 0.030 0.000 2.769 241 V HA 0.914 5.039 4.120 0.008 0.000 0.312 241 V C -0.011 176.185 176.094 0.170 0.000 1.061 241 V CA -1.142 61.211 62.300 0.087 0.000 0.931 241 V CB 0.552 32.438 31.823 0.106 0.000 1.010 241 V HN 1.154 nan 8.190 nan 0.000 0.433 242 C N 1.236 120.612 119.300 0.126 0.000 3.291 242 C HA 0.904 5.369 4.460 0.008 0.000 0.316 242 C C -3.029 171.801 174.990 -0.268 0.000 1.391 242 C CA -1.786 57.233 59.018 0.002 0.000 1.394 242 C CB 1.502 29.274 27.740 0.053 0.000 1.744 242 C HN 0.712 nan 8.230 nan 0.000 0.461 243 P HA 0.217 nan 4.420 nan 0.000 0.274 243 P C 0.864 177.895 177.300 -0.449 0.000 1.246 243 P CA -0.108 62.558 63.100 -0.723 0.000 0.795 243 P CB 0.502 31.724 31.700 -0.797 0.000 1.006 244 N N 0.793 119.253 118.700 -0.400 0.000 2.137 244 N HA -0.196 4.549 4.740 0.008 0.000 0.190 244 N C 1.543 176.769 175.510 -0.473 0.000 1.017 244 N CA 1.082 53.875 53.050 -0.428 0.000 0.859 244 N CB -0.247 37.953 38.487 -0.477 0.000 1.002 244 N HN 0.181 nan 8.380 nan 0.000 0.428 245 L N 0.679 121.558 121.223 -0.575 0.000 2.010 245 L HA -0.234 4.111 4.340 0.008 0.000 0.219 245 L C 1.479 178.015 176.870 -0.557 0.000 1.077 245 L CA 1.901 56.341 54.840 -0.666 0.000 0.773 245 L CB -0.707 40.744 42.059 -1.012 0.000 0.892 245 L HN 0.312 nan 8.230 nan 0.000 0.436 246 Y N -1.802 118.404 120.300 -0.157 0.000 2.462 246 Y HA 0.323 4.879 4.550 0.010 0.000 0.261 246 Y C 2.223 178.049 175.900 -0.122 0.000 1.146 246 Y CA 0.129 58.153 58.100 -0.126 0.000 1.283 246 Y CB -1.262 37.122 38.460 -0.126 0.000 1.090 246 Y HN 0.093 nan 8.280 nan 0.000 0.526 247 G N 0.691 109.450 108.800 -0.068 0.000 2.491 247 G HA2 -0.298 3.667 3.960 0.008 0.000 0.218 247 G HA3 -0.298 3.667 3.960 0.008 0.000 0.218 247 G C 1.411 176.281 174.900 -0.050 0.000 1.180 247 G CA 1.480 46.536 45.100 -0.073 0.000 0.774 247 G HN 0.243 nan 8.290 nan 0.000 0.562 248 D N 0.637 121.009 120.400 -0.047 0.000 2.127 248 D HA -0.137 4.508 4.640 0.008 0.000 0.190 248 D C 2.598 178.892 176.300 -0.010 0.000 1.000 248 D CA 0.993 54.989 54.000 -0.008 0.000 0.839 248 D CB -0.305 40.508 40.800 0.021 0.000 0.955 248 D HN 0.379 nan 8.370 nan 0.000 0.446 249 I N 0.450 121.019 120.570 -0.003 0.000 2.179 249 I HA -0.252 3.923 4.170 0.008 0.000 0.242 249 I C 2.537 178.641 176.117 -0.023 0.000 1.088 249 I CA 0.737 62.035 61.300 -0.004 0.000 1.357 249 I CB -0.191 37.819 38.000 0.017 0.000 1.051 249 I HN 0.016 nan 8.210 nan 0.000 0.409 250 L N 0.287 121.496 121.223 -0.024 0.000 2.093 250 L HA -0.150 4.195 4.340 0.008 0.000 0.208 250 L C 2.804 179.636 176.870 -0.064 0.000 1.085 250 L CA 1.549 56.356 54.840 -0.055 0.000 0.755 250 L CB -0.648 41.377 42.059 -0.058 0.000 0.904 250 L HN 0.383 nan 8.230 nan 0.000 0.435 251 S N -1.176 114.494 115.700 -0.050 0.000 2.406 251 S HA -0.163 4.312 4.470 0.008 0.000 0.228 251 S C 1.427 176.000 174.600 -0.045 0.000 1.020 251 S CA 1.198 59.368 58.200 -0.051 0.000 0.965 251 S CB -0.318 62.853 63.200 -0.049 0.000 0.798 251 S HN 0.324 nan 8.310 nan 0.000 0.488 252 D N 1.351 121.729 120.400 -0.037 0.000 2.224 252 D HA 0.110 4.755 4.640 0.008 0.000 0.205 252 D C 1.786 178.059 176.300 -0.044 0.000 0.965 252 D CA 0.491 54.472 54.000 -0.031 0.000 0.852 252 D CB -0.250 40.538 40.800 -0.020 0.000 0.947 252 D HN 0.392 nan 8.370 nan 0.000 0.494 253 L N 0.363 121.550 121.223 -0.060 0.000 2.109 253 L HA -0.115 4.230 4.340 0.008 0.000 0.207 253 L C 1.571 178.371 176.870 -0.116 0.000 1.086 253 L CA 1.099 55.888 54.840 -0.086 0.000 0.760 253 L CB -0.080 41.923 42.059 -0.093 0.000 0.910 253 L HN -0.063 nan 8.230 nan 0.000 0.437 254 N N -0.297 118.340 118.700 -0.104 0.000 2.166 254 N HA -0.158 4.587 4.740 0.008 0.000 0.186 254 N C 1.884 177.347 175.510 -0.079 0.000 1.019 254 N CA 1.626 54.614 53.050 -0.105 0.000 0.856 254 N CB -0.294 38.141 38.487 -0.085 0.000 0.993 254 N HN 0.284 nan 8.380 nan 0.000 0.426 255 S N -0.386 115.283 115.700 -0.052 0.000 2.453 255 S HA 0.030 4.505 4.470 0.008 0.000 0.231 255 S C 1.907 176.492 174.600 -0.024 0.000 1.005 255 S CA 0.809 58.996 58.200 -0.023 0.000 0.949 255 S CB -0.233 62.964 63.200 -0.005 0.000 0.774 255 S HN 0.528 nan 8.310 nan 0.000 0.510 256 G N 1.344 110.112 108.800 -0.053 0.000 2.430 256 G HA2 -0.007 3.958 3.960 0.008 0.000 0.216 256 G HA3 -0.007 3.958 3.960 0.008 0.000 0.216 256 G C 1.277 176.117 174.900 -0.099 0.000 1.146 256 G CA 0.185 45.255 45.100 -0.050 0.000 0.793 256 G HN 0.409 nan 8.290 nan 0.000 0.537 257 L N 1.430 122.526 121.223 -0.211 0.000 2.027 257 L HA -0.069 4.276 4.340 0.008 0.000 0.206 257 L C 3.278 180.090 176.870 -0.096 0.000 1.074 257 L CA 1.612 56.226 54.840 -0.377 0.000 0.745 257 L CB -0.396 41.412 42.059 -0.418 0.000 0.898 257 L HN 0.422 nan 8.230 nan 0.000 0.433 258 S N -0.819 114.858 115.700 -0.039 0.000 2.436 258 S HA 0.054 4.529 4.470 0.008 0.000 0.228 258 S C 1.539 176.174 174.600 0.058 0.000 1.014 258 S CA 0.681 58.897 58.200 0.026 0.000 0.950 258 S CB 0.292 63.508 63.200 0.028 0.000 0.784 258 S HN 0.356 nan 8.310 nan 0.000 0.504 259 A N -0.618 122.236 122.820 0.056 0.000 2.334 259 A HA 0.655 4.980 4.320 0.008 0.000 0.184 259 A C 1.494 179.123 177.584 0.074 0.000 1.594 259 A CA 0.500 52.586 52.037 0.083 0.000 1.162 259 A CB -0.295 18.769 19.000 0.107 0.000 1.426 259 A HN 1.537 nan 8.150 nan 0.000 0.494 260 G N -0.311 108.524 108.800 0.059 0.000 2.157 260 G HA2 0.061 4.026 3.960 0.008 0.000 0.248 260 G HA3 0.061 4.026 3.960 0.008 0.000 0.248 260 G C 0.322 175.249 174.900 0.047 0.000 0.979 260 G CA 0.989 46.123 45.100 0.057 0.000 0.650 260 G HN 2.284 nan 8.290 nan 0.000 0.529 261 S N -2.296 113.431 115.700 0.045 0.000 2.660 261 S HA 0.595 5.070 4.470 0.008 0.000 0.264 261 S C 0.178 174.804 174.600 0.043 0.000 1.131 261 S CA -0.257 57.967 58.200 0.039 0.000 0.846 261 S CB 0.271 63.497 63.200 0.042 0.000 1.151 261 S HN 0.610 nan 8.310 nan 0.000 0.486 262 L N 1.422 122.674 121.223 0.047 0.000 2.591 262 L HA 0.296 4.641 4.340 0.008 0.000 0.228 262 L C 2.488 179.420 176.870 0.103 0.000 1.133 262 L CA 1.613 56.489 54.840 0.061 0.000 0.880 262 L CB -2.036 40.057 42.059 0.058 0.000 1.033 262 L HN 1.040 nan 8.230 nan 0.000 0.450 263 G N 0.428 109.277 108.800 0.082 0.000 2.485 263 G HA2 -0.205 3.760 3.960 0.008 0.000 0.221 263 G HA3 -0.205 3.760 3.960 0.008 0.000 0.221 263 G C 1.319 176.271 174.900 0.087 0.000 1.115 263 G CA 0.504 45.638 45.100 0.057 0.000 0.751 263 G HN 0.444 nan 8.290 nan 0.000 0.567 264 L N 0.822 122.100 121.223 0.092 0.000 3.066 264 L HA 0.272 4.617 4.340 0.008 0.000 0.265 264 L C -0.237 176.687 176.870 0.089 0.000 1.232 264 L CA -0.289 54.603 54.840 0.088 0.000 1.031 264 L CB 0.641 42.756 42.059 0.094 0.000 1.379 264 L HN -0.104 nan 8.230 nan 0.000 0.563 265 T N 1.999 116.606 114.554 0.089 0.000 2.758 265 T HA 0.425 4.780 4.350 0.008 0.000 0.285 265 T C -2.538 172.180 174.700 0.029 0.000 0.981 265 T CA -1.351 60.781 62.100 0.053 0.000 0.965 265 T CB 1.800 70.689 68.868 0.033 0.000 0.927 265 T HN -0.110 nan 8.240 nan 0.000 0.448 266 P HA 0.499 nan 4.420 nan 0.000 0.286 266 P C -0.927 176.372 177.300 -0.001 0.000 1.261 266 P CA -0.654 62.460 63.100 0.025 0.000 0.821 266 P CB 1.056 32.795 31.700 0.065 0.000 1.013 267 S N 0.477 116.162 115.700 -0.025 0.000 2.564 267 S HA 0.873 5.347 4.470 0.008 0.000 0.274 267 S C -1.407 173.118 174.600 -0.125 0.000 1.124 267 S CA -0.915 57.239 58.200 -0.076 0.000 0.869 267 S CB 1.640 64.775 63.200 -0.108 0.000 1.105 267 S HN 0.542 nan 8.310 nan 0.000 0.472 268 A N 2.010 124.687 122.820 -0.238 0.000 2.356 268 A HA 0.744 5.069 4.320 0.008 0.000 0.310 268 A C -0.845 176.404 177.584 -0.559 0.000 1.075 268 A CA -0.874 50.846 52.037 -0.528 0.000 0.746 268 A CB 0.944 19.680 19.000 -0.441 0.000 1.221 268 A HN 0.796 nan 8.150 nan 0.000 0.443 269 N N 2.217 120.508 118.700 -0.682 0.000 2.558 269 N HA 0.351 5.096 4.740 0.008 0.000 0.242 269 N C -1.345 173.781 175.510 -0.640 0.000 0.979 269 N CA -0.185 52.539 53.050 -0.544 0.000 0.931 269 N CB 1.293 39.558 38.487 -0.370 0.000 1.122 269 N HN 0.478 nan 8.380 nan 0.000 0.508 270 I N 1.440 121.560 120.570 -0.750 0.000 2.342 270 I HA 0.321 4.496 4.170 0.008 0.000 0.291 270 I C 1.207 176.800 176.117 -0.873 0.000 1.010 270 I CA -0.271 60.541 61.300 -0.814 0.000 1.308 270 I CB 1.240 38.628 38.000 -1.020 0.000 1.400 270 I HN 0.347 nan 8.210 nan 0.000 0.488 271 G N 3.529 112.062 108.800 -0.445 0.000 2.667 271 G HA2 0.250 4.215 3.960 0.008 0.000 0.310 271 G HA3 0.250 4.215 3.960 0.008 0.000 0.310 271 G C 0.723 175.695 174.900 0.120 0.000 1.259 271 G CA -0.252 44.755 45.100 -0.155 0.000 1.019 271 G HN 0.609 nan 8.290 nan 0.000 0.496 272 H N -0.374 118.917 119.070 0.367 0.000 2.387 272 H HA -0.106 4.455 4.556 0.008 0.000 0.299 272 H C 2.026 177.496 175.328 0.237 0.000 1.090 272 H CA 2.000 58.243 56.048 0.327 0.000 1.332 272 H CB 0.455 30.351 29.762 0.223 0.000 1.386 272 H HN 0.652 nan 8.280 nan 0.000 0.516 273 K N -0.451 120.139 120.400 0.317 0.000 2.494 273 K HA 0.161 4.486 4.320 0.008 0.000 0.201 273 K C 0.625 177.366 176.600 0.236 0.000 1.338 273 K CA -0.147 56.293 56.287 0.255 0.000 0.935 273 K CB 0.377 33.002 32.500 0.208 0.000 1.514 273 K HN -0.141 nan 8.250 nan 0.000 0.490 274 I N 2.147 122.825 120.570 0.180 0.000 2.823 274 I HA 0.113 4.288 4.170 0.008 0.000 0.290 274 I C -0.341 175.791 176.117 0.025 0.000 1.091 274 I CA 0.055 61.414 61.300 0.099 0.000 1.365 274 I CB 1.520 39.522 38.000 0.004 0.000 1.427 274 I HN 0.139 nan 8.210 nan 0.000 0.583 275 S N 4.070 119.751 115.700 -0.032 0.000 2.652 275 S HA 0.568 5.043 4.470 0.008 0.000 0.273 275 S C -0.737 173.723 174.600 -0.235 0.000 1.172 275 S CA -0.536 57.530 58.200 -0.222 0.000 1.009 275 S CB 0.799 63.819 63.200 -0.299 0.000 1.094 275 S HN 0.317 nan 8.310 nan 0.000 0.471 276 I N 3.294 123.607 120.570 -0.430 0.000 2.412 276 I HA 0.559 4.734 4.170 0.008 0.000 0.296 276 I C -1.134 174.677 176.117 -0.510 0.000 0.987 276 I CA -0.628 60.496 61.300 -0.294 0.000 1.180 276 I CB 1.307 39.166 38.000 -0.235 0.000 1.340 276 I HN 0.487 nan 8.210 nan 0.000 0.455 277 F N 3.758 123.588 119.950 -0.199 0.000 2.520 277 F HA 0.499 5.031 4.527 0.009 0.000 0.322 277 F C -0.061 175.623 175.800 -0.193 0.000 1.103 277 F CA -0.552 57.339 58.000 -0.181 0.000 0.926 277 F CB 1.877 40.783 39.000 -0.156 0.000 1.154 277 F HN 0.467 nan 8.300 nan 0.000 0.453 278 E N 1.340 121.518 120.200 -0.036 0.000 2.407 278 E HA 0.778 5.133 4.350 0.008 0.000 0.279 278 E C -1.714 174.812 176.600 -0.123 0.000 1.012 278 E CA -1.475 54.861 56.400 -0.107 0.000 0.800 278 E CB 1.762 31.378 29.700 -0.139 0.000 1.276 278 E HN 0.611 nan 8.360 nan 0.000 0.452 279 A N 0.835 123.539 122.820 -0.193 0.000 2.351 279 A HA 0.439 4.764 4.320 0.008 0.000 0.257 279 A C 0.894 178.267 177.584 -0.352 0.000 1.087 279 A CA -0.114 51.749 52.037 -0.290 0.000 0.798 279 A CB 0.719 19.423 19.000 -0.494 0.000 1.033 279 A HN 0.991 nan 8.150 nan 0.000 0.488 280 V N -0.576 119.168 119.914 -0.283 0.000 3.621 280 V HA 0.191 4.316 4.120 0.008 0.000 0.285 280 V C 0.679 176.683 176.094 -0.151 0.000 1.346 280 V CA 0.759 62.949 62.300 -0.184 0.000 1.104 280 V CB -2.156 29.614 31.823 -0.089 0.000 0.913 280 V HN 0.956 nan 8.190 nan 0.000 0.432 281 H N 0.475 119.530 119.070 -0.025 0.000 2.598 281 H HA 0.732 5.293 4.556 0.008 0.000 0.371 281 H C 0.831 176.144 175.328 -0.025 0.000 1.468 281 H CA -0.003 56.031 56.048 -0.023 0.000 1.454 281 H CB -0.128 29.620 29.762 -0.024 0.000 1.579 281 H HN 0.261 nan 8.280 nan 0.000 0.611 282 G N -1.005 107.919 108.800 0.206 0.000 2.525 282 G HA2 0.257 4.222 3.960 0.008 0.000 0.287 282 G HA3 0.257 4.222 3.960 0.008 0.000 0.287 282 G C 0.497 175.485 174.900 0.147 0.000 1.350 282 G CA -0.334 44.835 45.100 0.115 0.000 1.039 282 G HN 0.648 nan 8.290 nan 0.000 0.513 283 S N 0.014 115.755 115.700 0.067 0.000 2.387 283 S HA 0.191 4.666 4.470 0.008 0.000 0.226 283 S C 1.677 176.295 174.600 0.030 0.000 1.026 283 S CA 1.000 59.229 58.200 0.049 0.000 0.972 283 S CB -0.333 62.881 63.200 0.023 0.000 0.814 283 S HN 1.988 nan 8.310 nan 0.000 0.477 284 A N 1.773 124.604 122.820 0.018 0.000 2.251 284 A HA -0.113 4.212 4.320 0.008 0.000 0.283 284 A C -1.200 176.378 177.584 -0.011 0.000 1.415 284 A CA 0.551 52.585 52.037 -0.005 0.000 0.742 284 A CB -1.640 17.342 19.000 -0.029 0.000 1.151 284 A HN 0.409 nan 8.150 nan 0.000 0.354 285 P HA -0.058 nan 4.420 nan 0.000 0.221 285 P C 0.682 177.975 177.300 -0.012 0.000 1.150 285 P CA 1.559 64.654 63.100 -0.008 0.000 0.800 285 P CB -0.114 31.583 31.700 -0.005 0.000 0.787 286 D N -1.494 118.898 120.400 -0.013 0.000 2.378 286 D HA -0.049 4.596 4.640 0.008 0.000 0.227 286 D C 1.078 177.367 176.300 -0.018 0.000 1.012 286 D CA 0.359 54.351 54.000 -0.014 0.000 0.905 286 D CB -0.562 40.230 40.800 -0.012 0.000 0.895 286 D HN 0.135 nan 8.370 nan 0.000 0.532 287 I N -0.243 120.313 120.570 -0.023 0.000 4.102 287 I HA 0.361 4.536 4.170 0.008 0.000 0.325 287 I C -0.097 176.002 176.117 -0.031 0.000 1.471 287 I CA -0.880 60.402 61.300 -0.030 0.000 1.133 287 I CB -0.060 37.915 38.000 -0.041 0.000 1.184 287 I HN 0.003 nan 8.210 nan 0.000 0.451 288 A N -0.250 122.556 122.820 -0.024 0.000 2.371 288 A HA 0.586 4.911 4.320 0.008 0.000 0.257 288 A C 1.598 179.170 177.584 -0.020 0.000 1.089 288 A CA 0.440 52.464 52.037 -0.022 0.000 0.794 288 A CB -0.168 18.822 19.000 -0.016 0.000 1.029 288 A HN 1.000 nan 8.150 nan 0.000 0.488 289 G N 0.517 109.304 108.800 -0.021 0.000 2.507 289 G HA2 -0.364 3.601 3.960 0.008 0.000 0.240 289 G HA3 -0.364 3.601 3.960 0.008 0.000 0.240 289 G C 0.870 175.760 174.900 -0.018 0.000 1.119 289 G CA 0.840 45.929 45.100 -0.018 0.000 0.664 289 G HN 0.833 nan 8.290 nan 0.000 0.516 290 Q N 0.421 120.210 119.800 -0.019 0.000 2.541 290 Q HA 0.240 4.585 4.340 0.008 0.000 0.215 290 Q C 1.032 177.021 176.000 -0.020 0.000 0.977 290 Q CA 0.707 56.499 55.803 -0.018 0.000 0.934 290 Q CB -0.035 28.691 28.738 -0.019 0.000 0.988 290 Q HN 0.663 nan 8.270 nan 0.000 0.521 291 D N -0.119 120.267 120.400 -0.023 0.000 2.911 291 D HA -0.183 4.462 4.640 0.008 0.000 0.227 291 D C 0.069 176.351 176.300 -0.030 0.000 1.164 291 D CA 1.012 54.999 54.000 -0.022 0.000 0.782 291 D CB -0.368 40.425 40.800 -0.011 0.000 1.094 291 D HN 0.298 nan 8.370 nan 0.000 0.425 292 K N -0.787 119.588 120.400 -0.043 0.000 2.358 292 K HA 0.406 4.731 4.320 0.008 0.000 0.197 292 K C 0.932 177.477 176.600 -0.092 0.000 1.025 292 K CA 0.309 56.562 56.287 -0.056 0.000 1.104 292 K CB 0.762 33.233 32.500 -0.048 0.000 0.855 292 K HN 0.257 nan 8.250 nan 0.000 0.531 293 A N 2.186 124.947 122.820 -0.097 0.000 2.492 293 A HA 0.024 4.349 4.320 0.008 0.000 0.236 293 A C 0.015 177.479 177.584 -0.199 0.000 1.078 293 A CA 0.046 52.000 52.037 -0.137 0.000 0.773 293 A CB 0.075 19.011 19.000 -0.107 0.000 1.023 293 A HN 0.199 nan 8.150 nan 0.000 0.504 294 N N 0.786 119.333 118.700 -0.256 0.000 2.518 294 N HA 0.414 5.159 4.740 0.008 0.000 0.254 294 N C -2.477 172.867 175.510 -0.277 0.000 0.979 294 N CA -2.151 50.692 53.050 -0.345 0.000 0.930 294 N CB 1.526 39.811 38.487 -0.337 0.000 1.152 294 N HN 0.169 nan 8.380 nan 0.000 0.505 295 P HA 0.116 nan 4.420 nan 0.000 0.245 295 P C 0.787 178.059 177.300 -0.045 0.000 1.212 295 P CA 0.357 63.398 63.100 -0.099 0.000 0.774 295 P CB 0.359 32.029 31.700 -0.049 0.000 0.999 296 T N -0.276 114.208 114.554 -0.117 0.000 2.746 296 T HA -0.161 4.194 4.350 0.008 0.000 0.267 296 T C 1.903 176.639 174.700 0.060 0.000 1.039 296 T CA 1.740 63.842 62.100 0.002 0.000 1.142 296 T CB -0.688 68.165 68.868 -0.026 0.000 0.866 296 T HN 0.106 nan 8.240 nan 0.000 0.444 297 A N 1.466 124.330 122.820 0.073 0.000 1.851 297 A HA -0.039 4.286 4.320 0.008 0.000 0.216 297 A C 2.249 179.875 177.584 0.070 0.000 1.195 297 A CA 1.390 53.493 52.037 0.110 0.000 0.622 297 A CB -0.970 18.175 19.000 0.240 0.000 0.831 297 A HN 0.381 nan 8.150 nan 0.000 0.444 298 L N -0.921 120.346 121.223 0.073 0.000 2.083 298 L HA -0.110 4.235 4.340 0.008 0.000 0.209 298 L C 2.187 179.063 176.870 0.009 0.000 1.083 298 L CA 1.455 56.300 54.840 0.009 0.000 0.752 298 L CB -0.696 41.365 42.059 0.003 0.000 0.899 298 L HN 0.271 nan 8.230 nan 0.000 0.433 299 L N -0.890 120.365 121.223 0.054 0.000 2.012 299 L HA -0.217 4.128 4.340 0.008 0.000 0.210 299 L C 2.451 179.387 176.870 0.111 0.000 1.073 299 L CA 1.788 56.687 54.840 0.099 0.000 0.748 299 L CB -1.082 41.066 42.059 0.149 0.000 0.891 299 L HN 0.247 nan 8.230 nan 0.000 0.431 300 L N -1.531 119.752 121.223 0.100 0.000 2.201 300 L HA -0.169 4.176 4.340 0.008 0.000 0.212 300 L C 2.333 179.257 176.870 0.092 0.000 1.105 300 L CA 0.747 55.648 54.840 0.101 0.000 0.775 300 L CB -0.429 41.687 42.059 0.096 0.000 0.913 300 L HN 0.199 nan 8.230 nan 0.000 0.440 301 S N -0.924 114.818 115.700 0.070 0.000 2.428 301 S HA -0.110 4.365 4.470 0.008 0.000 0.230 301 S C 2.166 176.777 174.600 0.018 0.000 1.014 301 S CA 1.148 59.398 58.200 0.082 0.000 0.957 301 S CB -0.012 63.221 63.200 0.054 0.000 0.784 301 S HN 0.402 nan 8.310 nan 0.000 0.499 302 S N 1.716 117.423 115.700 0.012 0.000 2.356 302 S HA -0.071 4.404 4.470 0.008 0.000 0.223 302 S C 2.082 176.744 174.600 0.102 0.000 1.032 302 S CA 1.143 59.370 58.200 0.045 0.000 1.005 302 S CB -0.573 62.716 63.200 0.149 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.663 122.651 119.914 0.123 0.000 2.282 303 V HA -0.265 3.860 4.120 0.008 0.000 0.249 303 V C 2.332 178.445 176.094 0.033 0.000 1.057 303 V CA 1.968 64.322 62.300 0.091 0.000 1.032 303 V CB -0.835 31.047 31.823 0.098 0.000 0.645 303 V HN 0.474 nan 8.190 nan 0.000 0.447 304 M N -1.217 118.407 119.600 0.040 0.000 2.159 304 M HA -0.243 4.242 4.480 0.008 0.000 0.263 304 M C 2.296 178.496 176.300 -0.166 0.000 1.063 304 M CA 2.164 57.516 55.300 0.086 0.000 1.110 304 M CB -0.435 32.332 32.600 0.278 0.000 1.374 304 M HN 0.376 nan 8.290 nan 0.000 0.411 305 M N 0.399 119.613 119.600 -0.644 0.000 2.099 305 M HA -0.202 4.283 4.480 0.008 0.000 0.262 305 M C 1.904 177.934 176.300 -0.449 0.000 1.067 305 M CA 1.564 56.152 55.300 -1.187 0.000 1.124 305 M CB -0.008 31.947 32.600 -1.075 0.000 1.353 305 M HN 0.157 nan 8.290 nan 0.000 0.410 306 L N 1.535 122.636 121.223 -0.203 0.000 1.956 306 L HA -0.299 4.046 4.340 0.008 0.000 0.216 306 L C 2.187 179.000 176.870 -0.095 0.000 1.073 306 L CA 1.921 56.692 54.840 -0.116 0.000 0.762 306 L CB -1.895 40.144 42.059 -0.033 0.000 0.889 306 L HN 0.404 nan 8.230 nan 0.000 0.433 307 N N -1.288 117.394 118.700 -0.031 0.000 2.258 307 N HA -0.251 4.494 4.740 0.008 0.000 0.187 307 N C 1.863 177.412 175.510 0.065 0.000 1.012 307 N CA 1.171 54.233 53.050 0.021 0.000 0.870 307 N CB -0.375 38.145 38.487 0.055 0.000 0.977 307 N HN 0.594 nan 8.380 nan 0.000 0.434 308 H N -0.375 118.666 119.070 -0.049 0.000 2.512 308 H HA 0.157 4.718 4.556 0.009 0.000 0.279 308 H C 1.555 176.851 175.328 -0.052 0.000 0.999 308 H CA 0.447 56.510 56.048 0.025 0.000 1.283 308 H CB 0.337 30.172 29.762 0.121 0.000 1.421 308 H HN 0.170 nan 8.280 nan 0.000 0.554 309 M N -1.059 118.379 119.600 -0.270 0.000 2.501 309 M HA 0.111 4.596 4.480 0.008 0.000 0.261 309 M C 1.539 177.773 176.300 -0.110 0.000 1.129 309 M CA 0.890 55.975 55.300 -0.358 0.000 1.126 309 M CB 1.131 33.388 32.600 -0.572 0.000 1.359 309 M HN 0.494 nan 8.290 nan 0.000 0.471 310 G N 0.574 109.329 108.800 -0.076 0.000 2.218 310 G HA2 -0.192 3.773 3.960 0.008 0.000 0.216 310 G HA3 -0.192 3.773 3.960 0.008 0.000 0.216 310 G C 0.310 175.207 174.900 -0.005 0.000 0.994 310 G CA -0.490 44.600 45.100 -0.017 0.000 0.637 310 G HN 0.350 nan 8.290 nan 0.000 0.505 311 L N 2.943 124.149 121.223 -0.028 0.000 2.858 311 L HA 0.168 4.513 4.340 0.008 0.000 0.243 311 L C 2.112 179.009 176.870 0.044 0.000 1.416 311 L CA 0.461 55.328 54.840 0.045 0.000 1.182 311 L CB -0.937 41.132 42.059 0.016 0.000 1.564 311 L HN 0.184 nan 8.230 nan 0.000 0.436 312 T N -1.193 113.371 114.554 0.017 0.000 2.737 312 T HA -0.177 4.178 4.350 0.008 0.000 0.269 312 T C 1.763 176.451 174.700 -0.021 0.000 1.040 312 T CA 1.511 63.610 62.100 -0.001 0.000 1.142 312 T CB -0.117 68.748 68.868 -0.006 0.000 0.861 312 T HN 0.501 nan 8.240 nan 0.000 0.456 313 N N 0.934 119.600 118.700 -0.056 0.000 2.084 313 N HA -0.097 4.648 4.740 0.008 0.000 0.190 313 N C 1.787 177.182 175.510 -0.191 0.000 1.030 313 N CA 1.159 54.120 53.050 -0.148 0.000 0.849 313 N CB -0.518 37.826 38.487 -0.238 0.000 1.012 313 N HN 0.559 nan 8.380 nan 0.000 0.423 314 H N 0.788 119.814 119.070 -0.073 0.000 2.423 314 H HA 0.085 4.646 4.556 0.008 0.000 0.297 314 H C 1.959 177.222 175.328 -0.108 0.000 1.075 314 H CA 1.098 57.076 56.048 -0.117 0.000 1.342 314 H CB -0.085 29.567 29.762 -0.185 0.000 1.395 314 H HN 0.214 nan 8.280 nan 0.000 0.530 315 A N 1.660 124.500 122.820 0.033 0.000 1.851 315 A HA -0.189 4.136 4.320 0.008 0.000 0.216 315 A C 2.112 179.709 177.584 0.021 0.000 1.195 315 A CA 1.970 54.020 52.037 0.022 0.000 0.622 315 A CB -0.371 18.640 19.000 0.019 0.000 0.831 315 A HN 0.311 nan 8.150 nan 0.000 0.444 316 D N -0.931 119.471 120.400 0.003 0.000 2.144 316 D HA -0.175 4.470 4.640 0.008 0.000 0.199 316 D C 2.062 178.362 176.300 -0.000 0.000 0.984 316 D CA 1.455 55.456 54.000 0.002 0.000 0.834 316 D CB -0.429 40.364 40.800 -0.011 0.000 0.955 316 D HN 0.695 nan 8.370 nan 0.000 0.465 317 Q N 0.519 120.307 119.800 -0.020 0.000 2.014 317 Q HA -0.153 4.192 4.340 0.008 0.000 0.207 317 Q C 2.211 178.219 176.000 0.013 0.000 0.993 317 Q CA 1.259 57.051 55.803 -0.018 0.000 0.850 317 Q CB -0.088 28.623 28.738 -0.045 0.000 0.916 317 Q HN 0.303 nan 8.270 nan 0.000 0.417 318 I N 0.236 120.822 120.570 0.027 0.000 3.444 318 I HA -0.145 4.030 4.170 0.008 0.000 0.287 318 I C 2.263 178.430 176.117 0.085 0.000 1.302 318 I CA 0.574 61.913 61.300 0.064 0.000 1.368 318 I CB -0.198 37.852 38.000 0.084 0.000 1.048 318 I HN 0.405 nan 8.210 nan 0.000 0.487 319 Q N 0.968 120.807 119.800 0.064 0.000 2.619 319 Q HA -0.075 4.270 4.340 0.008 0.000 0.230 319 Q C 1.859 177.892 176.000 0.054 0.000 0.871 319 Q CA 0.228 56.074 55.803 0.072 0.000 0.934 319 Q CB 0.023 28.803 28.738 0.069 0.000 1.183 319 Q HN 0.264 nan 8.270 nan 0.000 0.631 320 N N 1.198 119.920 118.700 0.037 0.000 2.000 320 N HA -0.154 4.591 4.740 0.008 0.000 0.198 320 N C 1.242 176.767 175.510 0.024 0.000 1.057 320 N CA 2.315 55.382 53.050 0.028 0.000 0.858 320 N CB -0.507 37.989 38.487 0.014 0.000 1.057 320 N HN 0.372 nan 8.380 nan 0.000 0.423 321 A N 0.474 123.303 122.820 0.016 0.000 3.534 321 A HA 0.397 4.722 4.320 0.008 0.000 0.160 321 A C 1.433 179.023 177.584 0.011 0.000 1.460 321 A CA 1.588 53.629 52.037 0.008 0.000 0.851 321 A CB -1.394 17.606 19.000 -0.000 0.000 1.068 321 A HN 1.101 nan 8.150 nan 0.000 0.487 322 V N -2.144 117.770 119.914 0.001 0.000 0.694 322 V HA -0.424 3.701 4.120 0.008 0.000 0.092 322 V C 1.484 177.568 176.094 -0.017 0.000 0.770 322 V CA 2.720 65.018 62.300 -0.002 0.000 3.095 322 V CB -2.115 29.733 31.823 0.041 0.000 0.187 322 V HN 1.588 nan 8.190 nan 0.000 0.062 323 L N -1.889 119.344 121.223 0.018 0.000 2.137 323 L HA -0.105 4.240 4.340 0.008 0.000 0.213 323 L C 2.557 179.479 176.870 0.086 0.000 1.085 323 L CA 2.518 57.396 54.840 0.062 0.000 0.760 323 L CB -1.374 40.830 42.059 0.242 0.000 0.893 323 L HN 0.752 nan 8.230 nan 0.000 0.434 324 S N -0.494 115.253 115.700 0.078 0.000 2.353 324 S HA -0.231 4.244 4.470 0.008 0.000 0.222 324 S C 2.103 176.735 174.600 0.053 0.000 1.035 324 S CA 2.174 60.420 58.200 0.077 0.000 1.025 324 S CB -0.437 62.805 63.200 0.070 0.000 0.902 324 S HN 0.662 nan 8.310 nan 0.000 0.440 325 T N 1.451 116.019 114.554 0.024 0.000 2.942 325 T HA 0.031 4.386 4.350 0.008 0.000 0.265 325 T C 1.777 176.465 174.700 -0.021 0.000 1.062 325 T CA 0.999 63.104 62.100 0.009 0.000 1.139 325 T CB -0.367 68.502 68.868 0.002 0.000 0.883 325 T HN 0.442 nan 8.240 nan 0.000 0.468 326 I N 0.800 121.331 120.570 -0.066 0.000 2.756 326 I HA 0.277 4.452 4.170 0.008 0.000 0.262 326 I C 2.090 178.146 176.117 -0.103 0.000 1.225 326 I CA 1.270 62.485 61.300 -0.142 0.000 1.472 326 I CB -0.533 37.275 38.000 -0.319 0.000 1.094 326 I HN 0.122 nan 8.210 nan 0.000 0.454 327 A N 0.019 122.829 122.820 -0.017 0.000 2.239 327 A HA 0.151 4.476 4.320 0.008 0.000 0.209 327 A C 1.442 179.022 177.584 -0.005 0.000 1.171 327 A CA 0.531 52.579 52.037 0.018 0.000 0.768 327 A CB -0.715 18.315 19.000 0.049 0.000 0.790 327 A HN 0.433 nan 8.150 nan 0.000 0.478 328 S N 0.151 115.855 115.700 0.006 0.000 2.420 328 S HA 0.538 5.013 4.470 0.008 0.000 0.313 328 S C 0.003 174.607 174.600 0.007 0.000 1.079 328 S CA 0.406 58.622 58.200 0.026 0.000 1.104 328 S CB 0.193 63.415 63.200 0.038 0.000 0.969 328 S HN 1.683 nan 8.310 nan 0.000 0.471 329 G N 6.697 115.508 108.800 0.018 0.000 3.353 329 G HA2 -0.050 3.915 3.960 0.008 0.000 0.682 329 G HA3 -0.050 3.915 3.960 0.008 0.000 0.682 329 G C -2.414 172.489 174.900 0.007 0.000 1.192 329 G CA -0.863 44.244 45.100 0.011 0.000 1.111 329 G HN 0.517 nan 8.290 nan 0.000 0.493 330 P HA -0.113 nan 4.420 nan 0.000 0.220 330 P C 1.788 179.096 177.300 0.013 0.000 1.144 330 P CA 1.601 64.711 63.100 0.017 0.000 0.800 330 P CB 0.282 32.002 31.700 0.033 0.000 0.772 331 E N -1.406 118.801 120.200 0.011 0.000 2.478 331 E HA -0.065 4.290 4.350 0.008 0.000 0.198 331 E C 0.602 177.213 176.600 0.017 0.000 1.046 331 E CA 0.676 57.083 56.400 0.012 0.000 0.870 331 E CB -0.489 29.215 29.700 0.007 0.000 0.818 331 E HN 0.278 nan 8.360 nan 0.000 0.527 332 N N 0.768 119.478 118.700 0.016 0.000 2.835 332 N HA 0.179 4.924 4.740 0.008 0.000 0.293 332 N C 0.531 176.101 175.510 0.099 0.000 1.345 332 N CA -0.247 52.832 53.050 0.049 0.000 0.760 332 N CB 0.084 38.561 38.487 -0.017 0.000 1.130 332 N HN -0.062 nan 8.380 nan 0.000 0.441 333 R N -0.875 119.727 120.500 0.169 0.000 3.860 333 R HA -0.166 4.179 4.340 0.008 0.000 0.460 333 R C -0.474 175.853 176.300 0.045 0.000 0.241 333 R CA 1.181 57.324 56.100 0.071 0.000 1.452 333 R CB -2.138 28.104 30.300 -0.097 0.000 1.021 333 R HN 0.707 nan 8.270 nan 0.000 0.555 334 T N -2.464 112.050 114.554 -0.067 0.000 2.677 334 T HA 0.384 4.739 4.350 0.008 0.000 0.305 334 T C 1.013 175.673 174.700 -0.066 0.000 1.569 334 T CA -0.225 61.828 62.100 -0.078 0.000 0.984 334 T CB 1.321 70.087 68.868 -0.170 0.000 1.629 334 T HN 0.681 nan 8.240 nan 0.000 0.494 335 G N 0.863 109.630 108.800 -0.055 0.000 2.485 335 G HA2 -0.245 3.720 3.960 0.008 0.000 0.221 335 G HA3 -0.245 3.720 3.960 0.008 0.000 0.221 335 G C 1.097 175.979 174.900 -0.029 0.000 1.115 335 G CA 1.525 46.605 45.100 -0.035 0.000 0.751 335 G HN 0.911 nan 8.290 nan 0.000 0.567 336 D N 0.717 121.087 120.400 -0.050 0.000 2.149 336 D HA -0.074 4.571 4.640 0.008 0.000 0.201 336 D C 1.919 178.225 176.300 0.011 0.000 0.972 336 D CA 0.396 54.378 54.000 -0.030 0.000 0.835 336 D CB -0.472 40.291 40.800 -0.061 0.000 0.966 336 D HN 0.379 nan 8.370 nan 0.000 0.476 337 L N 0.793 122.000 121.223 -0.027 0.000 2.805 337 L HA 0.367 4.712 4.340 0.008 0.000 0.237 337 L C 0.704 177.597 176.870 0.037 0.000 1.252 337 L CA -0.311 54.526 54.840 -0.005 0.000 1.064 337 L CB -0.393 41.470 42.059 -0.327 0.000 1.361 337 L HN 0.012 nan 8.230 nan 0.000 0.474 338 A N 0.325 123.179 122.820 0.057 0.000 2.640 338 A HA -0.118 4.207 4.320 0.008 0.000 0.300 338 A C 0.877 178.479 177.584 0.030 0.000 1.499 338 A CA 0.749 52.820 52.037 0.057 0.000 0.759 338 A CB -1.934 17.126 19.000 0.100 0.000 1.048 338 A HN 0.608 nan 8.150 nan 0.000 0.450 339 G N -1.887 106.910 108.800 -0.005 0.000 2.887 339 G HA2 0.713 4.678 3.960 0.008 0.000 0.277 339 G HA3 0.713 4.678 3.960 0.008 0.000 0.277 339 G C 0.750 175.651 174.900 0.002 0.000 1.346 339 G CA 0.663 45.758 45.100 -0.008 0.000 1.058 339 G HN 1.285 nan 8.290 nan 0.000 0.535 340 T N -3.569 110.991 114.554 0.011 0.000 2.969 340 T HA 0.542 4.897 4.350 0.008 0.000 0.258 340 T C 1.145 175.857 174.700 0.020 0.000 0.962 340 T CA 0.879 62.987 62.100 0.013 0.000 0.903 340 T CB 0.050 68.926 68.868 0.014 0.000 1.177 340 T HN 0.940 nan 8.240 nan 0.000 0.511 341 A N 1.454 124.296 122.820 0.038 0.000 2.366 341 A HA 0.603 4.928 4.320 0.008 0.000 0.250 341 A C 0.463 178.077 177.584 0.049 0.000 1.099 341 A CA -0.008 52.066 52.037 0.063 0.000 0.794 341 A CB 0.055 19.133 19.000 0.130 0.000 1.056 341 A HN 0.327 nan 8.150 nan 0.000 0.499 342 T N -1.715 112.877 114.554 0.062 0.000 2.942 342 T HA 0.407 4.762 4.350 0.008 0.000 0.289 342 T C 1.430 176.168 174.700 0.064 0.000 1.044 342 T CA 0.399 62.521 62.100 0.037 0.000 1.023 342 T CB 1.516 70.400 68.868 0.027 0.000 1.123 342 T HN 0.837 nan 8.240 nan 0.000 0.512 343 T N 1.065 115.630 114.554 0.018 0.000 2.833 343 T HA -0.067 4.288 4.350 0.008 0.000 0.269 343 T C 1.897 176.648 174.700 0.085 0.000 1.054 343 T CA 2.307 64.418 62.100 0.019 0.000 1.135 343 T CB -0.396 68.449 68.868 -0.038 0.000 0.869 343 T HN 0.475 nan 8.240 nan 0.000 0.466 344 S N 1.247 116.985 115.700 0.063 0.000 2.338 344 S HA -0.088 4.387 4.470 0.008 0.000 0.218 344 S C 2.447 177.098 174.600 0.084 0.000 1.032 344 S CA 1.559 59.798 58.200 0.064 0.000 0.999 344 S CB -0.645 62.577 63.200 0.036 0.000 0.905 344 S HN 0.846 nan 8.310 nan 0.000 0.439 345 S N 1.221 116.969 115.700 0.080 0.000 2.419 345 S HA -0.115 4.360 4.470 0.008 0.000 0.235 345 S C 1.653 176.305 174.600 0.087 0.000 1.019 345 S CA 0.918 59.158 58.200 0.066 0.000 0.982 345 S CB -0.718 62.513 63.200 0.052 0.000 0.789 345 S HN 0.460 nan 8.310 nan 0.000 0.490 346 F N 3.491 123.436 119.950 -0.008 0.000 2.113 346 F HA -0.086 4.446 4.527 0.009 0.000 0.297 346 F C 2.839 178.642 175.800 0.005 0.000 1.103 346 F CA 2.031 60.026 58.000 -0.008 0.000 1.248 346 F CB -0.896 38.094 39.000 -0.016 0.000 0.999 346 F HN 0.425 nan 8.300 nan 0.000 0.475 347 T N -1.028 113.672 114.554 0.244 0.000 2.684 347 T HA -0.293 4.062 4.350 0.008 0.000 0.267 347 T C 1.657 176.384 174.700 0.045 0.000 1.036 347 T CA 1.714 63.914 62.100 0.167 0.000 1.148 347 T CB -0.928 68.024 68.868 0.141 0.000 0.863 347 T HN 0.661 nan 8.240 nan 0.000 0.436 348 E N 1.683 121.896 120.200 0.022 0.000 2.230 348 E HA 0.223 4.578 4.350 0.008 0.000 0.192 348 E C 2.481 179.052 176.600 -0.049 0.000 0.987 348 E CA 0.632 57.031 56.400 -0.002 0.000 0.841 348 E CB -0.483 29.223 29.700 0.010 0.000 0.783 348 E HN 0.641 nan 8.360 nan 0.000 0.481 349 A N 1.710 124.472 122.820 -0.097 0.000 1.978 349 A HA -0.097 4.228 4.320 0.008 0.000 0.220 349 A C 2.433 179.898 177.584 -0.198 0.000 1.170 349 A CA 1.253 53.197 52.037 -0.155 0.000 0.636 349 A CB -0.602 18.267 19.000 -0.218 0.000 0.810 349 A HN 0.185 nan 8.150 nan 0.000 0.448 350 V N 0.066 119.842 119.914 -0.231 0.000 2.407 350 V HA -0.175 3.950 4.120 0.008 0.000 0.245 350 V C 2.323 178.381 176.094 -0.061 0.000 1.041 350 V CA 1.652 63.848 62.300 -0.174 0.000 1.040 350 V CB -0.515 31.219 31.823 -0.148 0.000 0.671 350 V HN 0.591 nan 8.190 nan 0.000 0.455 351 I N -0.506 120.048 120.570 -0.026 0.000 2.454 351 I HA -0.199 3.976 4.170 0.008 0.000 0.254 351 I C 2.546 178.658 176.117 -0.008 0.000 1.156 351 I CA 0.998 62.301 61.300 0.006 0.000 1.433 351 I CB -0.509 37.506 38.000 0.025 0.000 1.082 351 I HN 0.234 nan 8.210 nan 0.000 0.432 352 K N 1.637 122.020 120.400 -0.029 0.000 1.987 352 K HA -0.153 4.172 4.320 0.008 0.000 0.216 352 K C 1.774 178.359 176.600 -0.025 0.000 1.051 352 K CA 1.499 57.769 56.287 -0.028 0.000 0.942 352 K CB -0.586 31.889 32.500 -0.042 0.000 0.722 352 K HN 0.387 nan 8.250 nan 0.000 0.444 353 R N 1.516 121.995 120.500 -0.036 0.000 2.423 353 R HA 0.095 4.440 4.340 0.008 0.000 0.248 353 R C 0.967 177.257 176.300 -0.016 0.000 1.019 353 R CA -0.237 55.847 56.100 -0.027 0.000 1.119 353 R CB -0.983 29.296 30.300 -0.035 0.000 1.176 353 R HN 0.038 nan 8.270 nan 0.000 0.526 354 L N 0.000 121.218 121.223 -0.009 0.000 2.949 354 L HA 0.000 4.345 4.340 0.008 0.000 0.249 354 L CA 0.000 54.843 54.840 0.005 0.000 0.813 354 L CB 0.000 42.070 42.059 0.018 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502