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 3ahv_1_A DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.678 175.510 0.280 0.000 1.280 5 N CA 0.000 53.149 53.050 0.165 0.000 0.885 5 N CB 0.000 38.567 38.487 0.134 0.000 1.341 6 W N 3.572 124.922 121.300 0.084 0.000 2.519 6 W HA 0.154 4.794 4.660 -0.034 0.000 0.266 6 W C 0.587 177.318 176.519 0.353 0.000 1.253 6 W CA 0.470 57.925 57.345 0.183 0.000 1.274 6 W CB -1.035 28.540 29.460 0.191 0.000 1.114 6 W HN 0.469 nan 8.180 nan 0.000 0.596 7 L N 1.820 123.140 121.223 0.162 0.000 2.465 7 L HA 0.148 4.468 4.340 -0.033 0.000 0.224 7 L C 1.976 178.923 176.870 0.129 0.000 1.145 7 L CA 1.048 55.853 54.840 -0.058 0.000 0.834 7 L CB -1.353 40.545 42.059 -0.270 0.000 0.944 7 L HN 0.219 nan 8.230 nan 0.000 0.451 8 G N 0.403 109.295 108.800 0.152 0.000 2.283 8 G HA2 -0.235 3.705 3.960 -0.033 0.000 0.280 8 G HA3 -0.235 3.705 3.960 -0.033 0.000 0.280 8 G C 0.990 175.929 174.900 0.066 0.000 1.029 8 G CA 0.495 45.666 45.100 0.119 0.000 0.840 8 G HN 0.701 nan 8.290 nan 0.000 0.505 9 G N -2.121 106.699 108.800 0.033 0.000 2.179 9 G HA2 -0.229 3.711 3.960 -0.033 0.000 0.260 9 G HA3 -0.229 3.711 3.960 -0.033 0.000 0.260 9 G C 0.442 175.325 174.900 -0.028 0.000 0.977 9 G CA 0.575 45.673 45.100 -0.003 0.000 0.641 9 G HN 1.325 nan 8.290 nan 0.000 0.533 10 L N 1.036 122.244 121.223 -0.026 0.000 2.375 10 L HA 0.712 5.032 4.340 -0.033 0.000 0.271 10 L C 0.843 177.636 176.870 -0.128 0.000 1.107 10 L CA 0.227 55.050 54.840 -0.030 0.000 0.806 10 L CB 1.657 43.753 42.059 0.062 0.000 1.146 10 L HN 0.654 nan 8.230 nan 0.000 0.447 11 S N 1.067 116.729 115.700 -0.063 0.000 2.656 11 S HA 0.324 4.775 4.470 -0.033 0.000 0.265 11 S C 0.242 174.852 174.600 0.016 0.000 1.132 11 S CA -1.025 57.098 58.200 -0.128 0.000 0.819 11 S CB 1.301 64.432 63.200 -0.115 0.000 1.119 11 S HN 0.577 nan 8.310 nan 0.000 0.476 12 R N 0.256 120.726 120.500 -0.051 0.000 2.127 12 R HA -0.033 4.288 4.340 -0.033 0.000 0.238 12 R C 2.387 178.773 176.300 0.144 0.000 1.134 12 R CA 1.557 57.710 56.100 0.088 0.000 0.975 12 R CB -0.866 29.424 30.300 -0.017 0.000 0.865 12 R HN 0.776 nan 8.270 nan 0.000 0.447 13 A N 0.795 123.647 122.820 0.053 0.000 2.125 13 A HA -0.055 4.245 4.320 -0.033 0.000 0.219 13 A C 2.090 179.677 177.584 0.005 0.000 1.156 13 A CA 1.519 53.576 52.037 0.033 0.000 0.671 13 A CB -0.288 18.713 19.000 0.000 0.000 0.794 13 A HN 0.384 nan 8.150 nan 0.000 0.459 14 A N -1.793 121.024 122.820 -0.004 0.000 2.218 14 A HA 0.504 4.805 4.320 -0.033 0.000 0.209 14 A C 0.324 177.635 177.584 -0.454 0.000 1.168 14 A CA 0.056 51.973 52.037 -0.201 0.000 0.804 14 A CB -0.179 18.671 19.000 -0.250 0.000 0.834 14 A HN 0.330 nan 8.150 nan 0.000 0.482 15 F N -0.932 118.963 119.950 -0.091 0.000 2.575 15 F HA 0.533 5.041 4.527 -0.032 0.000 0.330 15 F C -2.293 173.451 175.800 -0.093 0.000 1.056 15 F CA -2.682 55.190 58.000 -0.214 0.000 0.964 15 F CB 0.780 39.517 39.000 -0.439 0.000 1.258 15 F HN -0.197 nan 8.300 nan 0.000 0.484 16 P HA 0.044 nan 4.420 nan 0.000 0.268 16 P C -1.143 176.283 177.300 0.211 0.000 1.208 16 P CA -0.368 62.825 63.100 0.155 0.000 0.777 16 P CB 0.370 32.198 31.700 0.214 0.000 0.875 17 K N 3.067 123.561 120.400 0.157 0.000 2.524 17 K HA -0.012 4.288 4.320 -0.033 0.000 0.279 17 K C 0.859 177.568 176.600 0.181 0.000 0.993 17 K CA 0.550 56.928 56.287 0.152 0.000 1.030 17 K CB -0.198 32.369 32.500 0.111 0.000 0.891 17 K HN 0.331 nan 8.250 nan 0.000 0.488 18 R N 0.121 120.729 120.500 0.181 0.000 3.994 18 R HA -0.230 4.091 4.340 -0.033 0.000 0.403 18 R C -0.079 176.324 176.300 0.172 0.000 1.126 18 R CA 0.537 56.735 56.100 0.162 0.000 1.143 18 R CB -2.825 27.550 30.300 0.125 0.000 1.695 18 R HN 0.632 nan 8.270 nan 0.000 0.555 19 F N 1.251 121.234 119.950 0.054 0.000 2.607 19 F HA 0.128 4.635 4.527 -0.033 0.000 0.374 19 F C 0.836 176.556 175.800 -0.134 0.000 1.104 19 F CA 0.092 58.066 58.000 -0.042 0.000 1.296 19 F CB 0.691 39.671 39.000 -0.033 0.000 1.085 19 F HN -0.171 nan 8.300 nan 0.000 0.584 20 V N 7.576 127.099 119.914 -0.652 0.000 2.406 20 V HA 0.198 4.298 4.120 -0.033 0.000 0.272 20 V C -0.395 175.213 176.094 -0.810 0.000 1.043 20 V CA -0.416 61.562 62.300 -0.537 0.000 0.915 20 V CB 0.654 32.184 31.823 -0.488 0.000 0.988 20 V HN 0.509 nan 8.190 nan 0.000 0.466 21 F N 3.066 122.838 119.950 -0.296 0.000 2.458 21 F HA 0.820 5.327 4.527 -0.033 0.000 0.336 21 F C 0.747 176.361 175.800 -0.310 0.000 1.114 21 F CA -0.133 57.726 58.000 -0.235 0.000 0.987 21 F CB 2.102 41.094 39.000 -0.014 0.000 1.130 21 F HN 0.628 nan 8.300 nan 0.000 0.458 22 G N 0.585 109.088 108.800 -0.494 0.000 2.788 22 G HA2 0.650 4.590 3.960 -0.033 0.000 0.293 22 G HA3 0.650 4.590 3.960 -0.033 0.000 0.293 22 G C -1.245 173.302 174.900 -0.588 0.000 1.392 22 G CA -0.722 44.058 45.100 -0.533 0.000 0.810 22 G HN 0.614 nan 8.290 nan 0.000 0.508 23 T N -3.042 111.241 114.554 -0.451 0.000 2.926 23 T HA 0.765 5.096 4.350 -0.033 0.000 0.289 23 T C -1.074 173.666 174.700 0.066 0.000 1.054 23 T CA -0.893 60.977 62.100 -0.384 0.000 1.015 23 T CB 1.788 70.267 68.868 -0.648 0.000 1.167 23 T HN 1.517 nan 8.240 nan 0.000 0.526 24 V N 1.310 121.193 119.914 -0.051 0.000 2.841 24 V HA 0.868 4.968 4.120 -0.033 0.000 0.310 24 V C -0.526 175.372 176.094 -0.327 0.000 1.090 24 V CA 0.181 62.436 62.300 -0.075 0.000 0.930 24 V CB 1.916 33.777 31.823 0.063 0.000 1.014 24 V HN 1.566 nan 8.190 nan 0.000 0.425 25 T N 2.024 116.427 114.554 -0.253 0.000 2.716 25 T HA 0.845 5.175 4.350 -0.033 0.000 0.286 25 T C -0.299 174.391 174.700 -0.017 0.000 1.052 25 T CA -0.108 61.800 62.100 -0.320 0.000 1.024 25 T CB 1.675 70.477 68.868 -0.109 0.000 1.349 25 T HN 1.580 nan 8.240 nan 0.000 0.525 26 S N -0.851 114.843 115.700 -0.009 0.000 2.627 26 S HA 0.760 5.211 4.470 -0.033 0.000 0.283 26 S C 1.336 175.947 174.600 0.019 0.000 1.127 26 S CA -0.367 57.754 58.200 -0.132 0.000 0.863 26 S CB 1.267 63.962 63.200 -0.841 0.000 1.121 26 S HN 1.339 nan 8.310 nan 0.000 0.479 27 A N 0.952 123.850 122.820 0.130 0.000 1.845 27 A HA -0.008 4.293 4.320 -0.033 0.000 0.215 27 A C 1.876 179.573 177.584 0.188 0.000 1.195 27 A CA 1.733 53.919 52.037 0.248 0.000 0.616 27 A CB -1.605 17.617 19.000 0.370 0.000 0.832 27 A HN 1.070 nan 8.150 nan 0.000 0.443 28 Y N 0.671 121.026 120.300 0.092 0.000 2.333 28 Y HA -0.178 4.353 4.550 -0.031 0.000 0.290 28 Y C 2.445 178.291 175.900 -0.091 0.000 1.144 28 Y CA 2.080 60.204 58.100 0.041 0.000 1.228 28 Y CB -0.199 38.349 38.460 0.146 0.000 0.985 28 Y HN 0.462 nan 8.280 nan 0.000 0.542 29 Q N -1.212 118.501 119.800 -0.144 0.000 2.311 29 Q HA -0.037 4.284 4.340 -0.033 0.000 0.203 29 Q C 1.855 177.803 176.000 -0.087 0.000 0.954 29 Q CA 1.546 57.223 55.803 -0.210 0.000 0.885 29 Q CB 0.259 28.855 28.738 -0.237 0.000 0.963 29 Q HN 0.540 nan 8.270 nan 0.000 0.471 30 V N -4.767 115.117 119.914 -0.049 0.000 3.480 30 V HA 0.139 4.240 4.120 -0.033 0.000 0.263 30 V C 1.447 177.546 176.094 0.009 0.000 1.442 30 V CA 0.041 62.348 62.300 0.010 0.000 1.053 30 V CB 0.195 32.037 31.823 0.032 0.000 0.846 30 V HN 0.022 nan 8.190 nan 0.000 0.440 31 E N 1.858 122.058 120.200 -0.000 0.000 2.072 31 E HA 0.275 4.605 4.350 -0.033 0.000 0.191 31 E C 1.583 178.137 176.600 -0.076 0.000 0.985 31 E CA 1.169 57.573 56.400 0.006 0.000 0.801 31 E CB -0.308 29.416 29.700 0.039 0.000 0.750 31 E HN 0.887 nan 8.360 nan 0.000 0.452 32 G N 1.220 109.933 108.800 -0.144 0.000 2.601 32 G HA2 -0.338 3.602 3.960 -0.033 0.000 0.252 32 G HA3 -0.338 3.602 3.960 -0.033 0.000 0.252 32 G C 0.215 174.963 174.900 -0.253 0.000 1.294 32 G CA -0.075 44.915 45.100 -0.183 0.000 0.912 32 G HN 0.190 nan 8.290 nan 0.000 0.574 33 M N -1.566 117.854 119.600 -0.301 0.000 2.169 33 M HA -0.268 4.193 4.480 -0.033 0.000 0.196 33 M C 1.823 177.955 176.300 -0.281 0.000 0.355 33 M CA 1.467 56.520 55.300 -0.412 0.000 0.396 33 M CB -2.516 29.526 32.600 -0.929 0.000 1.125 33 M HN 1.987 nan 8.290 nan 0.000 0.939 34 A N -0.326 122.415 122.820 -0.131 0.000 1.969 34 A HA 0.274 4.574 4.320 -0.033 0.000 0.218 34 A C 1.746 179.334 177.584 0.007 0.000 1.169 34 A CA 1.755 53.792 52.037 0.001 0.000 0.635 34 A CB 0.024 19.093 19.000 0.115 0.000 0.810 34 A HN 0.941 nan 8.150 nan 0.000 0.445 35 A N -0.854 121.945 122.820 -0.035 0.000 2.637 35 A HA 0.634 4.935 4.320 -0.033 0.000 0.293 35 A C 0.325 177.870 177.584 -0.065 0.000 1.216 35 A CA 0.123 52.140 52.037 -0.034 0.000 0.956 35 A CB 0.096 19.078 19.000 -0.031 0.000 1.174 35 A HN 0.233 nan 8.150 nan 0.000 0.525 36 S N -2.061 113.566 115.700 -0.122 0.000 2.704 36 S HA 0.651 5.102 4.470 -0.033 0.000 0.296 36 S C 0.911 175.390 174.600 -0.201 0.000 1.138 36 S CA 0.014 58.127 58.200 -0.146 0.000 0.875 36 S CB 1.406 64.504 63.200 -0.171 0.000 1.151 36 S HN 1.554 nan 8.310 nan 0.000 0.500 37 G N -0.021 108.688 108.800 -0.152 0.000 2.203 37 G HA2 0.019 3.959 3.960 -0.033 0.000 0.263 37 G HA3 0.019 3.959 3.960 -0.033 0.000 0.263 37 G C 1.101 175.984 174.900 -0.028 0.000 1.012 37 G CA 0.865 45.902 45.100 -0.106 0.000 0.749 37 G HN 2.079 nan 8.290 nan 0.000 0.512 38 G N -1.247 107.541 108.800 -0.021 0.000 2.176 38 G HA2 -0.281 3.659 3.960 -0.033 0.000 0.253 38 G HA3 -0.281 3.659 3.960 -0.033 0.000 0.253 38 G C 0.474 175.388 174.900 0.024 0.000 0.979 38 G CA 1.158 46.265 45.100 0.013 0.000 0.641 38 G HN 1.378 nan 8.290 nan 0.000 0.530 39 R N 1.048 121.552 120.500 0.007 0.000 2.522 39 R HA 0.453 4.774 4.340 -0.033 0.000 0.284 39 R C 1.113 177.441 176.300 0.046 0.000 1.032 39 R CA 0.603 56.732 56.100 0.047 0.000 1.049 39 R CB -0.005 30.316 30.300 0.035 0.000 0.956 39 R HN 0.352 nan 8.270 nan 0.000 0.422 40 G N 4.476 113.316 108.800 0.068 0.000 2.504 40 G HA2 0.361 4.301 3.960 -0.033 0.000 0.288 40 G HA3 0.361 4.301 3.960 -0.033 0.000 0.288 40 G C -2.403 172.532 174.900 0.059 0.000 1.182 40 G CA -1.314 43.815 45.100 0.048 0.000 0.894 40 G HN 0.546 nan 8.290 nan 0.000 0.521 41 P HA 0.172 nan 4.420 nan 0.000 0.275 41 P C 0.022 177.352 177.300 0.051 0.000 1.228 41 P CA -0.153 62.976 63.100 0.050 0.000 0.786 41 P CB 1.488 33.198 31.700 0.016 0.000 0.927 42 S N 1.545 117.293 115.700 0.080 0.000 2.745 42 S HA 0.327 4.777 4.470 -0.033 0.000 0.292 42 S C 1.646 176.283 174.600 0.062 0.000 1.133 42 S CA -0.788 57.459 58.200 0.078 0.000 0.998 42 S CB 0.384 63.664 63.200 0.133 0.000 1.087 42 S HN 0.510 nan 8.310 nan 0.000 0.551 43 I N -2.717 117.890 120.570 0.061 0.000 2.423 43 I HA -0.034 4.116 4.170 -0.033 0.000 0.254 43 I C 1.724 177.818 176.117 -0.039 0.000 1.151 43 I CA 1.151 62.453 61.300 0.003 0.000 1.421 43 I CB -0.417 37.572 38.000 -0.019 0.000 1.079 43 I HN 0.645 nan 8.210 nan 0.000 0.431 44 W N 2.221 123.485 121.300 -0.060 0.000 2.436 44 W HA -0.061 4.579 4.660 -0.033 0.000 0.284 44 W C 1.998 178.471 176.519 -0.076 0.000 1.225 44 W CA 1.473 58.755 57.345 -0.104 0.000 1.271 44 W CB -0.177 29.109 29.460 -0.290 0.000 1.114 44 W HN 0.195 nan 8.180 nan 0.000 0.559 45 D N -0.223 120.238 120.400 0.101 0.000 2.097 45 D HA -0.196 4.424 4.640 -0.033 0.000 0.195 45 D C 2.283 178.751 176.300 0.281 0.000 0.989 45 D CA 2.032 56.186 54.000 0.256 0.000 0.827 45 D CB -0.636 40.273 40.800 0.183 0.000 0.966 45 D HN 0.060 nan 8.370 nan 0.000 0.456 46 A N 0.163 123.071 122.820 0.145 0.000 1.877 46 A HA -0.158 4.142 4.320 -0.033 0.000 0.216 46 A C 2.037 179.696 177.584 0.124 0.000 1.186 46 A CA 1.040 53.139 52.037 0.104 0.000 0.620 46 A CB -1.049 17.974 19.000 0.039 0.000 0.822 46 A HN 0.312 nan 8.150 nan 0.000 0.443 47 F N 0.915 120.814 119.950 -0.084 0.000 2.102 47 F HA -0.064 4.442 4.527 -0.034 0.000 0.298 47 F C 2.450 178.236 175.800 -0.024 0.000 1.105 47 F CA 1.483 59.377 58.000 -0.178 0.000 1.239 47 F CB -0.262 38.409 39.000 -0.548 0.000 0.991 47 F HN 0.230 nan 8.300 nan 0.000 0.474 48 A N -1.233 121.774 122.820 0.310 0.000 2.014 48 A HA -0.146 4.155 4.320 -0.033 0.000 0.218 48 A C 1.849 179.471 177.584 0.064 0.000 1.163 48 A CA 1.256 53.485 52.037 0.321 0.000 0.652 48 A CB -1.095 18.250 19.000 0.574 0.000 0.808 48 A HN 0.604 nan 8.150 nan 0.000 0.449 49 H N -0.247 118.876 119.070 0.089 0.000 2.547 49 H HA 0.047 4.583 4.556 -0.034 0.000 0.266 49 H C -0.180 175.138 175.328 -0.016 0.000 0.988 49 H CA 0.827 56.903 56.048 0.047 0.000 1.147 49 H CB 0.103 29.897 29.762 0.054 0.000 1.365 49 H HN 0.283 nan 8.280 nan 0.000 0.589 50 T N 3.698 118.244 114.554 -0.015 0.000 2.743 50 T HA 0.180 4.510 4.350 -0.033 0.000 0.293 50 T C -2.352 172.280 174.700 -0.113 0.000 0.945 50 T CA -1.400 60.650 62.100 -0.084 0.000 1.030 50 T CB 1.564 70.328 68.868 -0.173 0.000 0.912 50 T HN 0.064 nan 8.240 nan 0.000 0.483 51 P HA 0.169 nan 4.420 nan 0.000 0.262 51 P C 1.102 178.355 177.300 -0.079 0.000 1.182 51 P CA 0.967 64.036 63.100 -0.052 0.000 0.761 51 P CB 0.254 31.936 31.700 -0.029 0.000 0.795 52 G N 3.204 111.965 108.800 -0.065 0.000 2.217 52 G HA2 -0.294 3.647 3.960 -0.033 0.000 0.246 52 G HA3 -0.294 3.647 3.960 -0.033 0.000 0.246 52 G C 1.298 176.137 174.900 -0.102 0.000 0.990 52 G CA 0.138 45.200 45.100 -0.064 0.000 0.627 52 G HN 0.461 nan 8.290 nan 0.000 0.522 53 N N -0.144 118.432 118.700 -0.206 0.000 2.250 53 N HA 0.148 4.869 4.740 -0.033 0.000 0.181 53 N C 0.864 176.329 175.510 -0.074 0.000 1.017 53 N CA 1.495 54.322 53.050 -0.372 0.000 0.866 53 N CB 0.164 38.003 38.487 -1.080 0.000 0.985 53 N HN 0.446 nan 8.380 nan 0.000 0.429 54 V N 0.512 120.450 119.914 0.040 0.000 2.769 54 V HA 0.588 4.688 4.120 -0.033 0.000 0.312 54 V C -0.179 175.987 176.094 0.120 0.000 1.061 54 V CA -1.626 60.792 62.300 0.197 0.000 0.931 54 V CB 1.606 33.650 31.823 0.369 0.000 1.010 54 V HN 0.170 nan 8.190 nan 0.000 0.433 55 A N 2.627 125.509 122.820 0.104 0.000 2.580 55 A HA 0.426 4.727 4.320 -0.033 0.000 0.244 55 A C 1.564 179.198 177.584 0.085 0.000 1.045 55 A CA 0.930 53.010 52.037 0.071 0.000 0.761 55 A CB -0.841 18.186 19.000 0.045 0.000 0.962 55 A HN 2.392 nan 8.150 nan 0.000 0.512 56 G N 2.333 111.175 108.800 0.070 0.000 2.175 56 G HA2 -0.297 3.643 3.960 -0.033 0.000 0.265 56 G HA3 -0.297 3.643 3.960 -0.033 0.000 0.265 56 G C 0.437 175.381 174.900 0.074 0.000 0.979 56 G CA 0.685 45.829 45.100 0.074 0.000 0.663 56 G HN 1.678 nan 8.290 nan 0.000 0.533 57 N N -1.031 117.710 118.700 0.068 0.000 2.725 57 N HA -0.148 4.572 4.740 -0.033 0.000 0.249 57 N C 0.639 176.195 175.510 0.077 0.000 1.103 57 N CA 1.827 54.908 53.050 0.052 0.000 0.707 57 N CB -0.566 37.935 38.487 0.022 0.000 1.043 57 N HN 0.768 nan 8.380 nan 0.000 0.553 58 Q N 0.364 120.260 119.800 0.161 0.000 2.318 58 Q HA 0.476 4.796 4.340 -0.033 0.000 0.222 58 Q C 0.930 177.088 176.000 0.263 0.000 1.003 58 Q CA -0.021 55.925 55.803 0.239 0.000 0.936 58 Q CB 1.023 29.987 28.738 0.377 0.000 1.204 58 Q HN 0.674 nan 8.270 nan 0.000 0.524 59 N N -3.153 115.620 118.700 0.122 0.000 3.039 59 N HA 0.394 5.114 4.740 -0.033 0.000 0.257 59 N C -0.234 174.935 175.510 -0.568 0.000 1.497 59 N CA -0.577 52.342 53.050 -0.218 0.000 0.861 59 N CB 0.343 38.681 38.487 -0.247 0.000 1.479 59 N HN 0.413 nan 8.380 nan 0.000 0.547 60 G N -1.312 107.002 108.800 -0.811 0.000 3.448 60 G HA2 0.073 4.014 3.960 -0.033 0.000 0.261 60 G HA3 0.073 4.014 3.960 -0.033 0.000 0.261 60 G C -0.155 174.446 174.900 -0.498 0.000 1.173 60 G CA -0.198 44.276 45.100 -1.044 0.000 0.835 60 G HN 0.551 nan 8.290 nan 0.000 0.534 61 D N 0.365 120.664 120.400 -0.168 0.000 2.133 61 D HA -0.126 4.495 4.640 -0.033 0.000 0.195 61 D C 2.401 178.644 176.300 -0.096 0.000 0.997 61 D CA 1.086 55.064 54.000 -0.036 0.000 0.840 61 D CB 0.285 41.124 40.800 0.066 0.000 0.947 61 D HN 0.275 nan 8.370 nan 0.000 0.452 62 V N -0.561 119.296 119.914 -0.096 0.000 3.151 62 V HA 0.326 4.427 4.120 -0.033 0.000 0.241 62 V C 1.304 177.359 176.094 -0.065 0.000 1.173 62 V CA 0.638 62.892 62.300 -0.077 0.000 1.154 62 V CB -0.019 31.776 31.823 -0.046 0.000 0.898 62 V HN 0.341 nan 8.190 nan 0.000 0.473 63 A N 1.474 124.270 122.820 -0.039 0.000 5.483 63 A HA -0.428 3.872 4.320 -0.033 0.000 0.309 63 A C 1.727 179.434 177.584 0.205 0.000 1.898 63 A CA 2.709 54.807 52.037 0.103 0.000 0.716 63 A CB -2.125 16.848 19.000 -0.045 0.000 1.309 63 A HN 1.104 nan 8.150 nan 0.000 0.380 64 T N -2.632 112.031 114.554 0.181 0.000 3.107 64 T HA 0.380 4.711 4.350 -0.033 0.000 0.249 64 T C 0.517 175.218 174.700 0.002 0.000 1.096 64 T CA 1.561 63.715 62.100 0.090 0.000 1.012 64 T CB -0.035 68.853 68.868 0.033 0.000 0.977 64 T HN 1.941 nan 8.240 nan 0.000 0.527 65 D N 0.951 121.354 120.400 0.004 0.000 2.772 65 D HA -0.218 4.403 4.640 -0.033 0.000 0.233 65 D C 0.724 177.037 176.300 0.023 0.000 1.143 65 D CA 0.985 54.981 54.000 -0.006 0.000 0.700 65 D CB -1.607 39.205 40.800 0.019 0.000 1.076 65 D HN 0.729 nan 8.370 nan 0.000 0.430 66 Q N -1.215 118.606 119.800 0.035 0.000 2.226 66 Q HA -0.216 4.104 4.340 -0.033 0.000 0.204 66 Q C 1.820 177.907 176.000 0.143 0.000 0.975 66 Q CA 1.266 57.120 55.803 0.084 0.000 0.866 66 Q CB -0.165 28.637 28.738 0.107 0.000 0.915 66 Q HN 0.721 nan 8.270 nan 0.000 0.440 67 Y N 0.145 120.361 120.300 -0.141 0.000 2.139 67 Y HA -0.323 4.203 4.550 -0.040 0.000 0.282 67 Y C 1.547 177.410 175.900 -0.062 0.000 1.179 67 Y CA 2.551 60.422 58.100 -0.381 0.000 1.161 67 Y CB -0.102 37.945 38.460 -0.688 0.000 0.970 67 Y HN 0.351 nan 8.280 nan 0.000 0.511 68 H N -1.762 117.412 119.070 0.174 0.000 2.497 68 H HA 0.185 4.736 4.556 -0.008 0.000 0.282 68 H C 1.294 176.617 175.328 -0.009 0.000 1.003 68 H CA 0.429 56.535 56.048 0.097 0.000 1.307 68 H CB 0.253 30.059 29.762 0.074 0.000 1.437 68 H HN 0.154 nan 8.280 nan 0.000 0.544 69 R N 0.873 121.432 120.500 0.097 0.000 2.507 69 R HA 0.030 4.350 4.340 -0.033 0.000 0.298 69 R C 0.652 176.874 176.300 -0.130 0.000 0.999 69 R CA -0.135 55.931 56.100 -0.057 0.000 1.082 69 R CB 0.125 30.400 30.300 -0.042 0.000 1.246 69 R HN 0.491 nan 8.270 nan 0.000 0.553 70 Y N 0.224 120.475 120.300 -0.081 0.000 2.333 70 Y HA -0.029 4.502 4.550 -0.033 0.000 0.290 70 Y C 1.439 177.239 175.900 -0.165 0.000 1.144 70 Y CA 0.722 58.757 58.100 -0.109 0.000 1.228 70 Y CB -0.201 38.203 38.460 -0.094 0.000 0.985 70 Y HN -0.190 nan 8.280 nan 0.000 0.542 71 K N 0.623 120.504 120.400 -0.865 0.000 2.103 71 K HA -0.163 4.138 4.320 -0.033 0.000 0.204 71 K C 2.079 178.515 176.600 -0.275 0.000 1.052 71 K CA 1.291 57.138 56.287 -0.734 0.000 0.945 71 K CB -0.177 31.626 32.500 -1.161 0.000 0.722 71 K HN 0.539 nan 8.250 nan 0.000 0.443 72 E N 1.464 121.510 120.200 -0.256 0.000 2.058 72 E HA -0.236 4.094 4.350 -0.033 0.000 0.194 72 E C 1.202 177.737 176.600 -0.107 0.000 0.997 72 E CA 1.657 57.970 56.400 -0.146 0.000 0.801 72 E CB 0.119 29.733 29.700 -0.143 0.000 0.746 72 E HN 0.183 nan 8.360 nan 0.000 0.450 73 D N -0.057 120.270 120.400 -0.121 0.000 2.144 73 D HA -0.120 4.501 4.640 -0.033 0.000 0.200 73 D C 2.072 178.276 176.300 -0.159 0.000 0.978 73 D CA 0.812 54.727 54.000 -0.141 0.000 0.833 73 D CB -0.139 40.571 40.800 -0.149 0.000 0.961 73 D HN 0.115 nan 8.370 nan 0.000 0.470 74 V N 1.533 121.395 119.914 -0.087 0.000 2.358 74 V HA -0.210 3.890 4.120 -0.033 0.000 0.246 74 V C 2.005 178.100 176.094 0.001 0.000 1.047 74 V CA 1.366 63.641 62.300 -0.041 0.000 1.035 74 V CB -0.461 31.475 31.823 0.188 0.000 0.658 74 V HN 0.124 nan 8.190 nan 0.000 0.452 75 N N 0.127 118.864 118.700 0.062 0.000 2.104 75 N HA -0.148 4.572 4.740 -0.033 0.000 0.190 75 N C 1.612 177.121 175.510 -0.001 0.000 1.024 75 N CA 1.208 54.281 53.050 0.038 0.000 0.853 75 N CB -0.538 37.975 38.487 0.045 0.000 1.008 75 N HN 0.337 nan 8.380 nan 0.000 0.424 76 L N 1.669 122.875 121.223 -0.029 0.000 2.017 76 L HA -0.056 4.264 4.340 -0.033 0.000 0.208 76 L C 2.256 179.124 176.870 -0.003 0.000 1.073 76 L CA 1.483 56.305 54.840 -0.030 0.000 0.745 76 L CB -0.820 41.201 42.059 -0.064 0.000 0.894 76 L HN 0.272 nan 8.230 nan 0.000 0.432 77 M N -1.775 117.802 119.600 -0.037 0.000 2.159 77 M HA -0.222 4.238 4.480 -0.033 0.000 0.263 77 M C 2.258 178.639 176.300 0.135 0.000 1.063 77 M CA 2.088 57.416 55.300 0.046 0.000 1.110 77 M CB -0.817 31.703 32.600 -0.132 0.000 1.374 77 M HN 0.167 nan 8.290 nan 0.000 0.411 78 K N 1.283 121.711 120.400 0.047 0.000 2.057 78 K HA -0.134 4.167 4.320 -0.033 0.000 0.207 78 K C 2.238 178.863 176.600 0.043 0.000 1.049 78 K CA 1.941 58.254 56.287 0.043 0.000 0.931 78 K CB -0.137 32.360 32.500 -0.006 0.000 0.714 78 K HN 0.594 nan 8.250 nan 0.000 0.440 79 S N 0.528 116.249 115.700 0.035 0.000 2.442 79 S HA -0.096 4.354 4.470 -0.033 0.000 0.236 79 S C 1.644 176.263 174.600 0.032 0.000 1.007 79 S CA 0.823 59.044 58.200 0.034 0.000 0.965 79 S CB -0.310 62.911 63.200 0.035 0.000 0.773 79 S HN 0.342 nan 8.310 nan 0.000 0.504 80 L N 0.962 122.209 121.223 0.040 0.000 2.611 80 L HA 0.277 4.597 4.340 -0.033 0.000 0.229 80 L C 0.295 177.026 176.870 -0.231 0.000 1.137 80 L CA -0.146 54.680 54.840 -0.024 0.000 0.901 80 L CB -0.676 41.455 42.059 0.119 0.000 1.098 80 L HN 0.219 nan 8.230 nan 0.000 0.456 81 N N -1.071 117.563 118.700 -0.110 0.000 2.829 81 N HA -0.195 4.525 4.740 -0.033 0.000 0.250 81 N C -0.156 175.236 175.510 -0.196 0.000 1.090 81 N CA 0.803 53.783 53.050 -0.117 0.000 0.781 81 N CB -1.627 36.753 38.487 -0.178 0.000 1.124 81 N HN 0.195 nan 8.380 nan 0.000 0.559 82 F N 1.129 121.076 119.950 -0.006 0.000 2.450 82 F HA 0.123 4.630 4.527 -0.033 0.000 0.339 82 F C 1.952 177.774 175.800 0.038 0.000 1.146 82 F CA -0.010 57.978 58.000 -0.018 0.000 1.267 82 F CB 0.574 39.525 39.000 -0.082 0.000 1.178 82 F HN -0.108 nan 8.300 nan 0.000 0.585 83 D N 0.758 121.300 120.400 0.236 0.000 2.388 83 D HA 0.257 4.877 4.640 -0.033 0.000 0.208 83 D C 0.220 176.599 176.300 0.132 0.000 1.035 83 D CA 0.511 54.608 54.000 0.160 0.000 0.875 83 D CB 0.563 41.438 40.800 0.126 0.000 0.984 83 D HN 0.404 nan 8.370 nan 0.000 0.508 84 A N 0.060 122.949 122.820 0.116 0.000 2.594 84 A HA 0.545 4.845 4.320 -0.033 0.000 0.291 84 A C -2.107 175.658 177.584 0.303 0.000 1.105 84 A CA -0.621 51.526 52.037 0.184 0.000 0.694 84 A CB 1.993 21.015 19.000 0.036 0.000 1.291 84 A HN 0.022 nan 8.150 nan 0.000 0.410 85 Y N 0.818 121.289 120.300 0.285 0.000 2.354 85 Y HA 0.598 5.128 4.550 -0.033 0.000 0.330 85 Y C -0.250 175.863 175.900 0.354 0.000 1.011 85 Y CA -0.827 57.432 58.100 0.265 0.000 1.099 85 Y CB 1.428 40.008 38.460 0.200 0.000 1.179 85 Y HN 0.792 nan 8.280 nan 0.000 0.442 86 R N 7.309 127.806 120.500 -0.004 0.000 2.229 86 R HA 0.551 4.872 4.340 -0.033 0.000 0.328 86 R C -1.586 174.429 176.300 -0.477 0.000 1.009 86 R CA -0.246 55.664 56.100 -0.316 0.000 0.864 86 R CB 0.262 30.186 30.300 -0.627 0.000 1.085 86 R HN 0.598 nan 8.270 nan 0.000 0.453 87 F N 0.734 120.385 119.950 -0.499 0.000 2.675 87 F HA 0.653 5.163 4.527 -0.029 0.000 0.324 87 F C -1.086 174.636 175.800 -0.131 0.000 1.106 87 F CA -1.122 56.625 58.000 -0.422 0.000 0.970 87 F CB 1.346 40.017 39.000 -0.550 0.000 1.385 87 F HN 0.396 nan 8.300 nan 0.000 0.489 88 S N 0.802 116.580 115.700 0.129 0.000 2.607 88 S HA 0.758 5.208 4.470 -0.033 0.000 0.303 88 S C -1.006 173.726 174.600 0.221 0.000 1.086 88 S CA -0.763 57.491 58.200 0.090 0.000 0.995 88 S CB 1.553 64.858 63.200 0.176 0.000 1.084 88 S HN 0.732 nan 8.310 nan 0.000 0.507 89 I N 2.346 122.942 120.570 0.044 0.000 2.331 89 I HA 0.268 4.418 4.170 -0.033 0.000 0.292 89 I C 0.518 176.772 176.117 0.228 0.000 0.998 89 I CA -0.397 60.795 61.300 -0.180 0.000 1.267 89 I CB 1.772 39.577 38.000 -0.325 0.000 1.386 89 I HN 0.773 nan 8.210 nan 0.000 0.476 90 S N 6.621 122.551 115.700 0.384 0.000 2.455 90 S HA -0.006 4.444 4.470 -0.033 0.000 0.278 90 S C 0.843 175.745 174.600 0.503 0.000 1.216 90 S CA -0.394 58.087 58.200 0.468 0.000 1.055 90 S CB 0.250 63.742 63.200 0.486 0.000 0.939 90 S HN 0.697 nan 8.310 nan 0.000 0.494 91 W N 4.887 126.318 121.300 0.219 0.000 2.318 91 W HA -0.169 4.470 4.660 -0.034 0.000 0.313 91 W C 2.237 178.804 176.519 0.079 0.000 1.221 91 W CA 2.046 59.339 57.345 -0.088 0.000 1.266 91 W CB -1.243 28.017 29.460 -0.333 0.000 1.150 91 W HN 0.858 nan 8.180 nan 0.000 0.496 92 S N -0.254 115.657 115.700 0.351 0.000 2.561 92 S HA -0.071 4.380 4.470 -0.033 0.000 0.225 92 S C 1.912 176.658 174.600 0.244 0.000 0.977 92 S CA 0.840 59.169 58.200 0.215 0.000 0.926 92 S CB -0.360 62.906 63.200 0.110 0.000 0.769 92 S HN 0.393 nan 8.310 nan 0.000 0.533 93 R N 0.356 121.053 120.500 0.328 0.000 2.153 93 R HA 0.146 4.466 4.340 -0.033 0.000 0.218 93 R C 1.584 178.074 176.300 0.317 0.000 1.072 93 R CA 0.941 57.234 56.100 0.322 0.000 0.990 93 R CB -0.078 30.488 30.300 0.444 0.000 0.889 93 R HN 0.382 nan 8.270 nan 0.000 0.452 94 I N -0.286 120.498 120.570 0.357 0.000 2.385 94 I HA -0.029 4.121 4.170 -0.033 0.000 0.244 94 I C 0.272 176.267 176.117 -0.202 0.000 1.089 94 I CA 1.049 62.443 61.300 0.157 0.000 1.410 94 I CB -0.388 37.791 38.000 0.298 0.000 1.117 94 I HN -0.063 nan 8.210 nan 0.000 0.429 95 F N 1.719 121.784 119.950 0.192 0.000 2.359 95 F HA 0.356 4.865 4.527 -0.031 0.000 0.369 95 F C -1.679 174.166 175.800 0.075 0.000 1.084 95 F CA -1.800 56.265 58.000 0.110 0.000 1.096 95 F CB 0.806 39.907 39.000 0.169 0.000 1.335 95 F HN -0.158 nan 8.300 nan 0.000 0.457 96 P HA -0.145 nan 4.420 nan 0.000 0.219 96 P C 0.595 177.933 177.300 0.063 0.000 1.146 96 P CA 1.438 64.600 63.100 0.104 0.000 0.808 96 P CB 0.306 32.047 31.700 0.069 0.000 0.779 97 D N -2.600 117.847 120.400 0.078 0.000 2.363 97 D HA 0.169 4.789 4.640 -0.033 0.000 0.214 97 D C 1.560 177.840 176.300 -0.033 0.000 1.093 97 D CA 0.664 54.676 54.000 0.020 0.000 0.837 97 D CB 0.261 41.084 40.800 0.039 0.000 0.948 97 D HN 0.124 nan 8.370 nan 0.000 0.507 98 G N 1.810 110.592 108.800 -0.030 0.000 2.253 98 G HA2 -0.261 3.679 3.960 -0.033 0.000 0.251 98 G HA3 -0.261 3.679 3.960 -0.033 0.000 0.251 98 G C 0.210 175.075 174.900 -0.058 0.000 0.998 98 G CA 0.569 45.513 45.100 -0.259 0.000 0.621 98 G HN 0.498 nan 8.290 nan 0.000 0.524 99 E N -1.874 118.320 120.200 -0.010 0.000 2.423 99 E HA 0.571 4.901 4.350 -0.033 0.000 0.280 99 E C 0.707 177.364 176.600 0.095 0.000 1.030 99 E CA -0.496 55.842 56.400 -0.103 0.000 0.812 99 E CB 1.322 31.006 29.700 -0.027 0.000 1.313 99 E HN 1.770 nan 8.360 nan 0.000 0.456 100 G N 1.708 110.572 108.800 0.106 0.000 2.588 100 G HA2 -0.339 3.602 3.960 -0.033 0.000 0.273 100 G HA3 -0.339 3.602 3.960 -0.033 0.000 0.273 100 G C -0.245 174.823 174.900 0.281 0.000 1.211 100 G CA 0.149 45.354 45.100 0.175 0.000 0.958 100 G HN 0.780 nan 8.290 nan 0.000 0.543 101 R N 0.424 121.037 120.500 0.190 0.000 2.489 101 R HA 0.440 4.760 4.340 -0.033 0.000 0.287 101 R C 0.078 176.385 176.300 0.012 0.000 1.053 101 R CA -0.168 55.992 56.100 0.100 0.000 1.036 101 R CB 0.397 30.735 30.300 0.063 0.000 0.966 101 R HN 0.429 nan 8.270 nan 0.000 0.432 102 V N 4.637 124.454 119.914 -0.161 0.000 2.498 102 V HA 0.024 4.124 4.120 -0.033 0.000 0.279 102 V C 0.264 176.242 176.094 -0.193 0.000 1.048 102 V CA -0.522 61.507 62.300 -0.452 0.000 0.967 102 V CB 1.188 32.697 31.823 -0.523 0.000 0.988 102 V HN 0.744 nan 8.190 nan 0.000 0.473 103 N N 4.485 123.085 118.700 -0.167 0.000 2.482 103 N HA 0.110 4.831 4.740 -0.033 0.000 0.242 103 N C 0.997 176.528 175.510 0.036 0.000 1.100 103 N CA -0.080 52.957 53.050 -0.022 0.000 0.946 103 N CB 0.964 39.468 38.487 0.028 0.000 1.227 103 N HN 0.531 nan 8.380 nan 0.000 0.508 104 Q N 1.812 121.642 119.800 0.050 0.000 2.224 104 Q HA -0.180 4.141 4.340 -0.033 0.000 0.203 104 Q C 1.101 177.181 176.000 0.133 0.000 0.970 104 Q CA 1.024 56.884 55.803 0.095 0.000 0.865 104 Q CB -0.000 28.786 28.738 0.080 0.000 0.922 104 Q HN 0.811 nan 8.270 nan 0.000 0.445 105 E N -0.044 120.230 120.200 0.123 0.000 2.110 105 E HA -0.137 4.193 4.350 -0.033 0.000 0.193 105 E C 1.904 178.631 176.600 0.211 0.000 0.988 105 E CA 1.059 57.550 56.400 0.152 0.000 0.804 105 E CB -0.141 29.638 29.700 0.131 0.000 0.745 105 E HN 0.384 nan 8.360 nan 0.000 0.458 106 G N 0.470 109.401 108.800 0.220 0.000 2.404 106 G HA2 -0.220 3.721 3.960 -0.033 0.000 0.215 106 G HA3 -0.220 3.721 3.960 -0.033 0.000 0.215 106 G C 1.649 176.798 174.900 0.416 0.000 1.174 106 G CA 0.844 46.130 45.100 0.309 0.000 0.780 106 G HN 0.226 nan 8.290 nan 0.000 0.537 107 V N 1.659 121.816 119.914 0.404 0.000 2.332 107 V HA -0.176 3.925 4.120 -0.033 0.000 0.248 107 V C 3.334 179.677 176.094 0.415 0.000 1.055 107 V CA 2.085 64.700 62.300 0.525 0.000 1.038 107 V CB -0.870 31.183 31.823 0.383 0.000 0.651 107 V HN 0.477 nan 8.190 nan 0.000 0.450 108 A N -0.928 122.045 122.820 0.255 0.000 1.933 108 A HA -0.266 4.035 4.320 -0.033 0.000 0.218 108 A C 2.153 179.779 177.584 0.070 0.000 1.175 108 A CA 2.039 54.173 52.037 0.162 0.000 0.628 108 A CB -0.760 18.319 19.000 0.131 0.000 0.814 108 A HN 0.647 nan 8.150 nan 0.000 0.444 109 Y N -0.441 119.797 120.300 -0.103 0.000 2.097 109 Y HA -0.295 4.234 4.550 -0.035 0.000 0.282 109 Y C 2.134 177.746 175.900 -0.481 0.000 1.152 109 Y CA 2.027 59.864 58.100 -0.438 0.000 1.136 109 Y CB -0.738 37.356 38.460 -0.610 0.000 0.975 109 Y HN 0.380 nan 8.280 nan 0.000 0.498 110 Y N 0.352 120.511 120.300 -0.234 0.000 2.242 110 Y HA -0.195 4.338 4.550 -0.028 0.000 0.291 110 Y C 2.470 178.209 175.900 -0.267 0.000 1.137 110 Y CA 1.404 59.262 58.100 -0.405 0.000 1.181 110 Y CB -0.897 37.363 38.460 -0.334 0.000 0.989 110 Y HN 0.199 nan 8.280 nan 0.000 0.527 111 N N 0.339 119.145 118.700 0.176 0.000 2.069 111 N HA -0.183 4.538 4.740 -0.033 0.000 0.191 111 N C 1.440 176.939 175.510 -0.018 0.000 1.031 111 N CA 1.354 54.512 53.050 0.181 0.000 0.852 111 N CB -0.528 38.097 38.487 0.230 0.000 1.018 111 N HN 0.373 nan 8.380 nan 0.000 0.423 112 N N 1.012 119.620 118.700 -0.153 0.000 2.120 112 N HA -0.124 4.596 4.740 -0.033 0.000 0.188 112 N C 1.795 177.130 175.510 -0.291 0.000 1.024 112 N CA 0.446 53.388 53.050 -0.181 0.000 0.852 112 N CB -0.511 37.858 38.487 -0.198 0.000 1.003 112 N HN 0.202 nan 8.380 nan 0.000 0.424 113 L N 1.229 122.033 121.223 -0.699 0.000 2.005 113 L HA 0.036 4.356 4.340 -0.033 0.000 0.207 113 L C 1.989 178.731 176.870 -0.213 0.000 1.072 113 L CA 1.253 55.695 54.840 -0.663 0.000 0.744 113 L CB -0.678 40.728 42.059 -1.088 0.000 0.895 113 L HN 0.062 nan 8.230 nan 0.000 0.433 114 I N 0.134 120.615 120.570 -0.149 0.000 2.208 114 I HA -0.322 3.828 4.170 -0.033 0.000 0.245 114 I C 2.072 178.223 176.117 0.056 0.000 1.097 114 I CA 1.342 62.654 61.300 0.021 0.000 1.363 114 I CB -0.548 37.486 38.000 0.058 0.000 1.051 114 I HN 0.391 nan 8.210 nan 0.000 0.413 115 N N -0.061 118.675 118.700 0.061 0.000 2.188 115 N HA -0.217 4.504 4.740 -0.033 0.000 0.184 115 N C 1.802 177.381 175.510 0.116 0.000 1.018 115 N CA 1.262 54.364 53.050 0.087 0.000 0.858 115 N CB -0.459 38.085 38.487 0.094 0.000 0.989 115 N HN 0.366 nan 8.380 nan 0.000 0.426 116 Y N 1.641 121.959 120.300 0.030 0.000 2.200 116 Y HA 0.009 4.543 4.550 -0.026 0.000 0.290 116 Y C 2.189 178.108 175.900 0.032 0.000 1.137 116 Y CA 0.976 59.106 58.100 0.051 0.000 1.163 116 Y CB -0.398 38.141 38.460 0.131 0.000 0.988 116 Y HN -0.058 nan 8.280 nan 0.000 0.518 117 L N -0.608 120.655 121.223 0.068 0.000 1.990 117 L HA -0.321 3.999 4.340 -0.033 0.000 0.213 117 L C 2.438 179.286 176.870 -0.037 0.000 1.072 117 L CA 1.694 56.541 54.840 0.011 0.000 0.755 117 L CB -0.801 41.327 42.059 0.114 0.000 0.889 117 L HN 0.268 nan 8.230 nan 0.000 0.432 118 L N -0.869 120.352 121.223 -0.004 0.000 2.083 118 L HA -0.244 4.077 4.340 -0.033 0.000 0.209 118 L C 2.719 179.554 176.870 -0.059 0.000 1.083 118 L CA 1.235 56.071 54.840 -0.008 0.000 0.752 118 L CB -0.535 41.535 42.059 0.019 0.000 0.899 118 L HN 0.419 nan 8.230 nan 0.000 0.433 119 Q N 0.386 120.123 119.800 -0.106 0.000 2.124 119 Q HA -0.197 4.123 4.340 -0.033 0.000 0.202 119 Q C 1.537 177.411 176.000 -0.210 0.000 0.977 119 Q CA 1.269 56.983 55.803 -0.148 0.000 0.850 119 Q CB 0.242 28.878 28.738 -0.170 0.000 0.901 119 Q HN 0.301 nan 8.270 nan 0.000 0.429 120 K N -0.727 119.493 120.400 -0.300 0.000 2.404 120 K HA 0.101 4.401 4.320 -0.033 0.000 0.194 120 K C 0.709 177.232 176.600 -0.129 0.000 1.023 120 K CA 0.725 56.855 56.287 -0.262 0.000 1.094 120 K CB 0.655 32.927 32.500 -0.380 0.000 0.841 120 K HN 0.416 nan 8.250 nan 0.000 0.523 121 G N 2.044 110.792 108.800 -0.086 0.000 2.176 121 G HA2 -0.200 3.740 3.960 -0.033 0.000 0.252 121 G HA3 -0.200 3.740 3.960 -0.033 0.000 0.252 121 G C -0.072 174.831 174.900 0.004 0.000 1.024 121 G CA -0.235 44.843 45.100 -0.037 0.000 0.755 121 G HN 0.171 nan 8.290 nan 0.000 0.507 122 I N 1.470 122.052 120.570 0.020 0.000 2.339 122 I HA 0.321 4.472 4.170 -0.033 0.000 0.290 122 I C 0.774 176.971 176.117 0.133 0.000 0.994 122 I CA -0.512 60.839 61.300 0.086 0.000 1.191 122 I CB 1.083 39.134 38.000 0.084 0.000 1.343 122 I HN 0.005 nan 8.210 nan 0.000 0.458 123 T N 8.553 123.212 114.554 0.174 0.000 2.814 123 T HA 0.228 4.558 4.350 -0.033 0.000 0.297 123 T C -2.305 172.570 174.700 0.293 0.000 0.956 123 T CA -0.963 61.254 62.100 0.195 0.000 1.123 123 T CB 0.519 69.507 68.868 0.199 0.000 0.902 123 T HN 0.377 nan 8.240 nan 0.000 0.528 124 P HA 0.232 nan 4.420 nan 0.000 0.282 124 P C -1.332 175.967 177.300 -0.002 0.000 1.262 124 P CA -0.484 62.749 63.100 0.223 0.000 0.773 124 P CB 0.371 32.179 31.700 0.180 0.000 0.879 125 Y N 2.067 122.277 120.300 -0.149 0.000 2.356 125 Y HA 0.306 4.836 4.550 -0.034 0.000 0.334 125 Y C 0.237 175.877 175.900 -0.435 0.000 0.958 125 Y CA -0.672 57.285 58.100 -0.238 0.000 1.196 125 Y CB 1.617 39.968 38.460 -0.183 0.000 1.137 125 Y HN 0.081 nan 8.280 nan 0.000 0.485 126 V N 4.258 123.908 119.914 -0.439 0.000 2.409 126 V HA 0.319 4.419 4.120 -0.033 0.000 0.291 126 V C -0.430 175.599 176.094 -0.110 0.000 1.020 126 V CA -1.169 60.752 62.300 -0.631 0.000 0.848 126 V CB 1.429 32.724 31.823 -0.880 0.000 0.990 126 V HN 0.663 nan 8.190 nan 0.000 0.430 127 N N 2.906 121.563 118.700 -0.073 0.000 2.499 127 N HA 0.433 5.153 4.740 -0.033 0.000 0.281 127 N C 0.856 176.452 175.510 0.143 0.000 1.098 127 N CA -0.427 52.705 53.050 0.137 0.000 0.979 127 N CB 1.506 40.058 38.487 0.108 0.000 1.121 127 N HN 0.605 nan 8.380 nan 0.000 0.466 128 L N 1.290 122.641 121.223 0.213 0.000 2.341 128 L HA 0.125 4.446 4.340 -0.033 0.000 0.214 128 L C -0.292 176.918 176.870 0.566 0.000 1.115 128 L CA 0.487 55.466 54.840 0.232 0.000 0.820 128 L CB -0.006 42.044 42.059 -0.015 0.000 0.944 128 L HN 0.583 nan 8.230 nan 0.000 0.452 129 Y N -0.853 119.671 120.300 0.373 0.000 2.401 129 Y HA 0.342 4.872 4.550 -0.032 0.000 0.330 129 Y C -0.917 175.201 175.900 0.364 0.000 1.071 129 Y CA -1.145 57.266 58.100 0.518 0.000 1.049 129 Y CB 1.153 40.027 38.460 0.691 0.000 1.239 129 Y HN -0.021 nan 8.280 nan 0.000 0.437 130 H N 6.524 125.434 119.070 -0.265 0.000 2.514 130 H HA 0.264 4.801 4.556 -0.032 0.000 0.226 130 H C -0.751 174.315 175.328 -0.437 0.000 1.421 130 H CA -0.253 55.583 56.048 -0.353 0.000 1.394 130 H CB -0.261 29.411 29.762 -0.150 0.000 1.701 130 H HN 0.928 nan 8.280 nan 0.000 0.515 131 Y N -0.249 119.765 120.300 -0.478 0.000 4.894 131 Y HA -0.337 4.193 4.550 -0.033 0.000 0.270 131 Y C 0.187 176.082 175.900 -0.009 0.000 0.930 131 Y CA 0.535 58.517 58.100 -0.197 0.000 1.814 131 Y CB -0.953 37.313 38.460 -0.324 0.000 1.235 131 Y HN 0.561 nan 8.280 nan 0.000 0.480 132 D N 1.267 121.644 120.400 -0.038 0.000 3.179 132 D HA 0.315 4.936 4.640 -0.033 0.000 0.267 132 D C -0.054 176.436 176.300 0.317 0.000 1.348 132 D CA -0.348 53.789 54.000 0.229 0.000 0.897 132 D CB 0.009 40.966 40.800 0.262 0.000 1.062 132 D HN 0.224 nan 8.370 nan 0.000 0.494 133 L N 1.069 122.587 121.223 0.492 0.000 2.578 133 L HA 0.173 4.494 4.340 -0.033 0.000 0.279 133 L C -2.282 174.611 176.870 0.038 0.000 1.227 133 L CA -0.966 54.109 54.840 0.391 0.000 0.900 133 L CB 0.121 42.392 42.059 0.353 0.000 1.144 133 L HN -0.046 nan 8.230 nan 0.000 0.496 134 P HA -0.099 nan 4.420 nan 0.000 0.262 134 P C 0.434 177.636 177.300 -0.164 0.000 1.182 134 P CA 0.004 62.961 63.100 -0.238 0.000 0.761 134 P CB 0.513 31.918 31.700 -0.492 0.000 0.795 135 L N 5.443 126.620 121.223 -0.076 0.000 2.079 135 L HA -0.214 4.107 4.340 -0.033 0.000 0.210 135 L C 2.122 178.945 176.870 -0.079 0.000 1.081 135 L CA 2.280 57.086 54.840 -0.057 0.000 0.752 135 L CB -1.426 40.616 42.059 -0.028 0.000 0.896 135 L HN 0.418 nan 8.230 nan 0.000 0.433 136 A N -0.760 122.008 122.820 -0.088 0.000 1.978 136 A HA -0.177 4.123 4.320 -0.033 0.000 0.220 136 A C 2.234 179.772 177.584 -0.077 0.000 1.170 136 A CA 2.006 53.996 52.037 -0.078 0.000 0.636 136 A CB -0.774 18.187 19.000 -0.064 0.000 0.810 136 A HN 0.525 nan 8.150 nan 0.000 0.448 137 L N -1.283 119.865 121.223 -0.124 0.000 2.179 137 L HA -0.105 4.215 4.340 -0.033 0.000 0.208 137 L C 2.567 179.398 176.870 -0.065 0.000 1.096 137 L CA 1.376 56.175 54.840 -0.069 0.000 0.779 137 L CB -0.464 41.394 42.059 -0.335 0.000 0.922 137 L HN 0.438 nan 8.230 nan 0.000 0.443 138 E N 1.215 121.346 120.200 -0.114 0.000 2.051 138 E HA -0.225 4.106 4.350 -0.033 0.000 0.192 138 E C 2.091 178.659 176.600 -0.054 0.000 0.991 138 E CA 1.669 58.021 56.400 -0.079 0.000 0.799 138 E CB 0.061 29.726 29.700 -0.059 0.000 0.748 138 E HN 0.254 nan 8.360 nan 0.000 0.449 139 K N -0.125 120.237 120.400 -0.063 0.000 2.103 139 K HA -0.086 4.214 4.320 -0.033 0.000 0.204 139 K C 2.276 178.814 176.600 -0.103 0.000 1.052 139 K CA 1.287 57.532 56.287 -0.070 0.000 0.945 139 K CB -0.090 32.369 32.500 -0.068 0.000 0.722 139 K HN 0.009 nan 8.250 nan 0.000 0.443 140 K N -0.238 120.076 120.400 -0.143 0.000 2.116 140 K HA -0.081 4.220 4.320 -0.033 0.000 0.203 140 K C 1.107 177.463 176.600 -0.406 0.000 1.052 140 K CA 1.243 57.341 56.287 -0.316 0.000 0.952 140 K CB 0.211 32.434 32.500 -0.461 0.000 0.729 140 K HN 0.127 nan 8.250 nan 0.000 0.446 141 Y N -1.502 118.730 120.300 -0.113 0.000 2.444 141 Y HA 0.263 4.793 4.550 -0.033 0.000 0.252 141 Y C 1.057 176.891 175.900 -0.109 0.000 1.091 141 Y CA 0.171 58.202 58.100 -0.114 0.000 1.276 141 Y CB 1.665 40.033 38.460 -0.152 0.000 1.170 141 Y HN 0.263 nan 8.280 nan 0.000 0.517 142 G N 0.311 109.129 108.800 0.028 0.000 2.132 142 G HA2 -0.027 3.914 3.960 -0.033 0.000 0.234 142 G HA3 -0.027 3.914 3.960 -0.033 0.000 0.234 142 G C 0.950 175.838 174.900 -0.019 0.000 0.989 142 G CA 0.090 45.195 45.100 0.009 0.000 0.676 142 G HN 0.992 nan 8.290 nan 0.000 0.522 143 G N -0.664 108.070 108.800 -0.110 0.000 2.596 143 G HA2 -0.317 3.624 3.960 -0.033 0.000 0.295 143 G HA3 -0.317 3.624 3.960 -0.033 0.000 0.295 143 G C 0.890 175.559 174.900 -0.385 0.000 1.240 143 G CA 0.984 45.894 45.100 -0.317 0.000 0.985 143 G HN 1.098 nan 8.290 nan 0.000 0.555 144 W N 0.843 122.057 121.300 -0.144 0.000 2.961 144 W HA 0.367 5.007 4.660 -0.034 0.000 0.240 144 W C 2.466 178.787 176.519 -0.329 0.000 1.305 144 W CA 0.197 57.319 57.345 -0.372 0.000 1.465 144 W CB -0.219 28.867 29.460 -0.623 0.000 1.135 144 W HN 0.311 nan 8.180 nan 0.000 0.688 145 L N 0.247 121.437 121.223 -0.054 0.000 2.376 145 L HA -0.070 4.251 4.340 -0.033 0.000 0.219 145 L C 1.069 177.919 176.870 -0.032 0.000 1.133 145 L CA 0.596 55.403 54.840 -0.055 0.000 0.816 145 L CB -0.545 41.523 42.059 0.015 0.000 0.933 145 L HN -0.097 nan 8.230 nan 0.000 0.449 146 N N 0.278 118.947 118.700 -0.052 0.000 2.425 146 N HA 0.215 4.935 4.740 -0.033 0.000 0.268 146 N C 0.721 176.202 175.510 -0.049 0.000 0.991 146 N CA 0.272 53.300 53.050 -0.036 0.000 0.931 146 N CB 1.938 40.414 38.487 -0.018 0.000 1.130 146 N HN 0.003 nan 8.380 nan 0.000 0.493 147 A N 3.939 126.756 122.820 -0.005 0.000 2.076 147 A HA -0.186 4.114 4.320 -0.033 0.000 0.220 147 A C 1.908 179.485 177.584 -0.011 0.000 1.160 147 A CA 1.443 53.488 52.037 0.014 0.000 0.653 147 A CB -0.247 18.779 19.000 0.044 0.000 0.801 147 A HN 0.702 nan 8.150 nan 0.000 0.455 148 K N -0.553 119.820 120.400 -0.043 0.000 2.360 148 K HA -0.085 4.215 4.320 -0.033 0.000 0.201 148 K C 1.679 178.174 176.600 -0.176 0.000 1.046 148 K CA 1.239 57.469 56.287 -0.095 0.000 0.940 148 K CB -0.353 32.085 32.500 -0.103 0.000 0.748 148 K HN 0.360 nan 8.250 nan 0.000 0.465 149 M N -0.040 119.439 119.600 -0.201 0.000 2.195 149 M HA -0.118 4.342 4.480 -0.033 0.000 0.260 149 M C 2.077 178.400 176.300 0.039 0.000 1.066 149 M CA 1.663 56.824 55.300 -0.231 0.000 1.089 149 M CB -1.275 31.046 32.600 -0.464 0.000 1.377 149 M HN 0.306 nan 8.290 nan 0.000 0.411 150 A N 0.427 123.297 122.820 0.084 0.000 1.883 150 A HA -0.196 4.105 4.320 -0.033 0.000 0.217 150 A C 1.922 179.592 177.584 0.144 0.000 1.186 150 A CA 2.077 54.219 52.037 0.175 0.000 0.624 150 A CB -0.711 18.364 19.000 0.126 0.000 0.822 150 A HN 0.386 nan 8.150 nan 0.000 0.444 151 D N -0.085 120.345 120.400 0.050 0.000 2.117 151 D HA -0.091 4.529 4.640 -0.033 0.000 0.197 151 D C 1.959 178.262 176.300 0.005 0.000 0.987 151 D CA 1.064 55.073 54.000 0.015 0.000 0.829 151 D CB -0.343 40.444 40.800 -0.022 0.000 0.961 151 D HN 0.450 nan 8.370 nan 0.000 0.460 152 L N -0.442 120.773 121.223 -0.014 0.000 2.056 152 L HA -0.116 4.204 4.340 -0.033 0.000 0.207 152 L C 2.303 179.289 176.870 0.194 0.000 1.078 152 L CA 0.645 55.499 54.840 0.025 0.000 0.749 152 L CB -0.328 41.672 42.059 -0.098 0.000 0.901 152 L HN -0.032 nan 8.230 nan 0.000 0.433 153 F N 0.669 120.684 119.950 0.108 0.000 2.146 153 F HA -0.191 4.316 4.527 -0.033 0.000 0.298 153 F C 2.479 178.216 175.800 -0.104 0.000 1.096 153 F CA 1.791 59.802 58.000 0.019 0.000 1.275 153 F CB -0.469 38.678 39.000 0.245 0.000 1.008 153 F HN -0.084 nan 8.300 nan 0.000 0.480 154 T N 0.257 114.763 114.554 -0.080 0.000 2.759 154 T HA -0.164 4.167 4.350 -0.033 0.000 0.269 154 T C 1.744 176.293 174.700 -0.252 0.000 1.042 154 T CA 1.573 63.560 62.100 -0.189 0.000 1.140 154 T CB -0.209 68.649 68.868 -0.016 0.000 0.864 154 T HN 0.222 nan 8.240 nan 0.000 0.455 155 E N 0.326 120.422 120.200 -0.172 0.000 2.107 155 E HA -0.059 4.271 4.350 -0.033 0.000 0.191 155 E C 1.842 178.314 176.600 -0.213 0.000 0.982 155 E CA 0.767 57.079 56.400 -0.146 0.000 0.809 155 E CB -0.419 29.217 29.700 -0.108 0.000 0.756 155 E HN 0.644 nan 8.360 nan 0.000 0.459 156 Y N 1.515 121.506 120.300 -0.515 0.000 2.163 156 Y HA -0.106 4.424 4.550 -0.034 0.000 0.288 156 Y C 2.203 177.716 175.900 -0.646 0.000 1.136 156 Y CA 1.400 59.127 58.100 -0.622 0.000 1.147 156 Y CB -0.663 37.102 38.460 -1.159 0.000 0.987 156 Y HN -0.027 nan 8.280 nan 0.000 0.509 157 A N 0.265 122.336 122.820 -1.250 0.000 1.908 157 A HA -0.241 4.059 4.320 -0.033 0.000 0.218 157 A C 2.213 178.916 177.584 -1.468 0.000 1.181 157 A CA 1.975 53.032 52.037 -1.633 0.000 0.627 157 A CB -1.180 16.918 19.000 -1.503 0.000 0.818 157 A HN 0.635 nan 8.150 nan 0.000 0.445 158 D N -1.196 118.798 120.400 -0.676 0.000 2.123 158 D HA -0.192 4.429 4.640 -0.033 0.000 0.196 158 D C 1.776 177.897 176.300 -0.298 0.000 0.992 158 D CA 1.549 55.398 54.000 -0.252 0.000 0.833 158 D CB -0.238 40.578 40.800 0.028 0.000 0.954 158 D HN 0.381 nan 8.370 nan 0.000 0.455 159 F N 1.320 121.089 119.950 -0.303 0.000 2.095 159 F HA -0.236 4.270 4.527 -0.034 0.000 0.298 159 F C 2.592 178.209 175.800 -0.306 0.000 1.104 159 F CA 1.518 59.428 58.000 -0.150 0.000 1.232 159 F CB -0.548 38.553 39.000 0.169 0.000 0.987 159 F HN 0.098 nan 8.300 nan 0.000 0.475 160 C N 0.261 119.316 119.300 -0.409 0.000 2.429 160 C HA -0.172 4.268 4.460 -0.033 0.000 0.277 160 C C 2.644 177.373 174.990 -0.435 0.000 1.262 160 C CA 0.721 59.528 59.018 -0.352 0.000 1.733 160 C CB -1.701 25.738 27.740 -0.501 0.000 2.010 160 C HN 0.479 nan 8.230 nan 0.000 0.483 161 F N 1.615 121.117 119.950 -0.747 0.000 2.102 161 F HA -0.111 4.396 4.527 -0.033 0.000 0.298 161 F C 2.385 177.733 175.800 -0.752 0.000 1.105 161 F CA 1.577 59.084 58.000 -0.822 0.000 1.239 161 F CB -1.170 37.134 39.000 -1.160 0.000 0.991 161 F HN 0.226 nan 8.300 nan 0.000 0.474 162 K N -0.148 119.822 120.400 -0.717 0.000 2.032 162 K HA -0.163 4.137 4.320 -0.033 0.000 0.209 162 K C 1.908 178.264 176.600 -0.407 0.000 1.048 162 K CA 2.034 58.062 56.287 -0.432 0.000 0.927 162 K CB -0.285 32.051 32.500 -0.274 0.000 0.712 162 K HN 0.222 nan 8.250 nan 0.000 0.441 163 T N -0.308 113.824 114.554 -0.703 0.000 2.896 163 T HA -0.015 4.316 4.350 -0.033 0.000 0.263 163 T C 1.007 175.269 174.700 -0.730 0.000 1.050 163 T CA 1.072 62.616 62.100 -0.926 0.000 1.140 163 T CB -0.047 67.848 68.868 -1.621 0.000 0.877 163 T HN 0.170 nan 8.240 nan 0.000 0.457 164 F N -0.009 119.934 119.950 -0.012 0.000 2.746 164 F HA 0.430 4.937 4.527 -0.034 0.000 0.313 164 F C 2.267 178.176 175.800 0.182 0.000 1.095 164 F CA -0.782 57.286 58.000 0.113 0.000 1.224 164 F CB -0.506 38.617 39.000 0.205 0.000 1.060 164 F HN 0.129 nan 8.300 nan 0.000 0.584 165 G N 0.274 109.317 108.800 0.405 0.000 2.509 165 G HA2 -0.198 3.743 3.960 -0.033 0.000 0.218 165 G HA3 -0.198 3.743 3.960 -0.033 0.000 0.218 165 G C 1.469 176.500 174.900 0.219 0.000 1.124 165 G CA 0.602 45.971 45.100 0.448 0.000 0.776 165 G HN 0.173 nan 8.290 nan 0.000 0.547 166 N N 0.304 119.083 118.700 0.132 0.000 2.453 166 N HA -0.003 4.717 4.740 -0.033 0.000 0.183 166 N C 2.143 177.694 175.510 0.069 0.000 1.041 166 N CA 0.596 53.695 53.050 0.081 0.000 0.900 166 N CB -0.019 38.498 38.487 0.051 0.000 0.961 166 N HN 0.386 nan 8.380 nan 0.000 0.443 167 R N -0.746 119.805 120.500 0.085 0.000 2.225 167 R HA 0.250 4.570 4.340 -0.033 0.000 0.194 167 R C 0.001 176.291 176.300 -0.017 0.000 0.949 167 R CA 0.045 56.173 56.100 0.048 0.000 1.088 167 R CB 0.651 30.996 30.300 0.075 0.000 1.106 167 R HN -0.119 nan 8.270 nan 0.000 0.566 168 V N 2.881 122.757 119.914 -0.063 0.000 2.432 168 V HA 0.119 4.219 4.120 -0.033 0.000 0.271 168 V C 0.473 176.340 176.094 -0.377 0.000 1.046 168 V CA 0.174 62.259 62.300 -0.360 0.000 0.945 168 V CB 1.503 32.830 31.823 -0.828 0.000 0.992 168 V HN 0.159 nan 8.190 nan 0.000 0.471 169 K N 2.545 122.692 120.400 -0.422 0.000 2.402 169 K HA 0.249 4.549 4.320 -0.033 0.000 0.204 169 K C -0.202 175.923 176.600 -0.791 0.000 1.056 169 K CA 0.080 56.099 56.287 -0.446 0.000 1.069 169 K CB 0.430 32.697 32.500 -0.388 0.000 0.888 169 K HN 0.769 nan 8.250 nan 0.000 0.546 170 H N -0.906 117.749 119.070 -0.693 0.000 2.970 170 H HA 0.299 4.835 4.556 -0.033 0.000 0.315 170 H C -1.189 173.681 175.328 -0.764 0.000 0.992 170 H CA -0.538 55.083 56.048 -0.712 0.000 1.363 170 H CB 0.467 29.445 29.762 -1.306 0.000 1.532 170 H HN -0.055 nan 8.280 nan 0.000 0.514 171 W N 2.891 123.958 121.300 -0.389 0.000 2.639 171 W HA 0.613 5.253 4.660 -0.033 0.000 0.347 171 W C -0.852 175.359 176.519 -0.515 0.000 1.067 171 W CA -0.712 56.417 57.345 -0.359 0.000 1.218 171 W CB 1.213 30.491 29.460 -0.302 0.000 1.393 171 W HN 0.326 nan 8.180 nan 0.000 0.557 172 F N 0.362 120.451 119.950 0.233 0.000 2.551 172 F HA 0.310 4.817 4.527 -0.033 0.000 0.316 172 F C 1.325 177.184 175.800 0.098 0.000 1.089 172 F CA -0.829 57.264 58.000 0.156 0.000 0.915 172 F CB 1.906 40.959 39.000 0.087 0.000 1.186 172 F HN 0.396 nan 8.300 nan 0.000 0.456 173 T N -1.132 113.558 114.554 0.227 0.000 2.684 173 T HA 0.172 4.502 4.350 -0.033 0.000 0.253 173 T C 0.284 174.824 174.700 -0.267 0.000 1.057 173 T CA 0.923 62.994 62.100 -0.048 0.000 1.162 173 T CB -0.219 68.561 68.868 -0.146 0.000 0.868 173 T HN 0.250 nan 8.240 nan 0.000 0.409 174 F N 1.301 121.352 119.950 0.168 0.000 2.579 174 F HA 0.583 5.090 4.527 -0.033 0.000 0.324 174 F C -0.010 175.694 175.800 -0.160 0.000 1.058 174 F CA -1.475 56.523 58.000 -0.003 0.000 0.944 174 F CB 1.607 40.435 39.000 -0.286 0.000 1.245 174 F HN 0.089 nan 8.300 nan 0.000 0.477 175 N N 1.092 119.749 118.700 -0.072 0.000 2.476 175 N HA 0.231 4.952 4.740 -0.033 0.000 0.257 175 N C -1.418 173.833 175.510 -0.432 0.000 0.970 175 N CA -0.242 52.559 53.050 -0.415 0.000 0.938 175 N CB 0.515 38.441 38.487 -0.935 0.000 1.144 175 N HN 0.600 nan 8.380 nan 0.000 0.500 176 Q N 1.742 121.298 119.800 -0.406 0.000 2.454 176 Q HA -0.141 4.180 4.340 -0.033 0.000 0.341 176 Q C -1.724 173.946 176.000 -0.550 0.000 1.437 176 Q CA 0.194 55.762 55.803 -0.391 0.000 0.935 176 Q CB -0.750 27.863 28.738 -0.210 0.000 1.164 176 Q HN 0.665 nan 8.270 nan 0.000 0.373 177 P HA -0.240 nan 4.420 nan 0.000 0.219 177 P C 1.072 177.868 177.300 -0.840 0.000 1.146 177 P CA 1.137 63.432 63.100 -1.341 0.000 0.808 177 P CB -0.009 30.676 31.700 -1.690 0.000 0.779 178 R N -0.178 119.883 120.500 -0.731 0.000 2.091 178 R HA -0.110 4.210 4.340 -0.033 0.000 0.238 178 R C 2.134 178.332 176.300 -0.171 0.000 1.136 178 R CA 1.310 57.246 56.100 -0.275 0.000 0.959 178 R CB -0.413 29.881 30.300 -0.011 0.000 0.856 178 R HN 0.087 nan 8.270 nan 0.000 0.437 179 I N 0.367 120.798 120.570 -0.232 0.000 2.439 179 I HA -0.166 3.984 4.170 -0.033 0.000 0.251 179 I C 2.323 178.268 176.117 -0.287 0.000 1.139 179 I CA 0.808 61.972 61.300 -0.226 0.000 1.438 179 I CB -0.810 37.042 38.000 -0.247 0.000 1.085 179 I HN 0.030 nan 8.210 nan 0.000 0.427 180 V N 1.524 121.247 119.914 -0.319 0.000 2.295 180 V HA -0.250 3.851 4.120 -0.033 0.000 0.246 180 V C 2.844 178.953 176.094 0.025 0.000 1.049 180 V CA 1.878 64.064 62.300 -0.190 0.000 1.024 180 V CB -1.113 30.651 31.823 -0.099 0.000 0.648 180 V HN 0.437 nan 8.190 nan 0.000 0.447 181 A N -0.292 122.507 122.820 -0.034 0.000 1.873 181 A HA -0.169 4.131 4.320 -0.033 0.000 0.215 181 A C 2.156 179.785 177.584 0.074 0.000 1.186 181 A CA 2.057 54.121 52.037 0.045 0.000 0.616 181 A CB -0.555 18.387 19.000 -0.095 0.000 0.823 181 A HN 0.445 nan 8.150 nan 0.000 0.442 182 L N -0.288 120.945 121.223 0.017 0.000 1.988 182 L HA -0.065 4.255 4.340 -0.033 0.000 0.207 182 L C 2.249 179.130 176.870 0.017 0.000 1.071 182 L CA 1.850 56.734 54.840 0.073 0.000 0.744 182 L CB -0.401 41.731 42.059 0.122 0.000 0.893 182 L HN 0.386 nan 8.230 nan 0.000 0.433 183 L N -1.212 119.969 121.223 -0.069 0.000 2.209 183 L HA 0.072 4.392 4.340 -0.033 0.000 0.207 183 L C 2.358 179.131 176.870 -0.162 0.000 1.094 183 L CA 0.846 55.610 54.840 -0.127 0.000 0.790 183 L CB -1.046 40.888 42.059 -0.208 0.000 0.932 183 L HN 0.444 nan 8.230 nan 0.000 0.447 184 G N -1.583 107.120 108.800 -0.161 0.000 2.551 184 G HA2 -0.151 3.789 3.960 -0.033 0.000 0.216 184 G HA3 -0.151 3.789 3.960 -0.033 0.000 0.216 184 G C 0.963 175.551 174.900 -0.521 0.000 1.137 184 G CA 0.359 45.252 45.100 -0.347 0.000 0.798 184 G HN 0.352 nan 8.290 nan 0.000 0.536 185 Y N -1.690 118.581 120.300 -0.048 0.000 2.515 185 Y HA 0.227 4.757 4.550 -0.033 0.000 0.267 185 Y C 1.624 177.519 175.900 -0.009 0.000 1.058 185 Y CA -0.156 57.932 58.100 -0.020 0.000 1.231 185 Y CB 0.742 39.198 38.460 -0.006 0.000 1.350 185 Y HN 0.136 nan 8.280 nan 0.000 0.554 186 D N 0.162 120.633 120.400 0.118 0.000 2.805 186 D HA -0.048 4.572 4.640 -0.033 0.000 0.271 186 D C 1.559 177.883 176.300 0.039 0.000 1.166 186 D CA 1.311 55.367 54.000 0.092 0.000 1.004 186 D CB 0.215 41.102 40.800 0.144 0.000 1.136 186 D HN 0.265 nan 8.370 nan 0.000 0.444 187 Q N -0.364 119.444 119.800 0.013 0.000 2.269 187 Q HA 0.195 4.515 4.340 -0.033 0.000 0.201 187 Q C 0.995 176.977 176.000 -0.031 0.000 0.946 187 Q CA 0.746 56.541 55.803 -0.014 0.000 0.877 187 Q CB 0.440 29.162 28.738 -0.026 0.000 0.963 187 Q HN 0.481 nan 8.270 nan 0.000 0.472 188 G N 1.536 110.301 108.800 -0.058 0.000 2.221 188 G HA2 -0.299 3.641 3.960 -0.033 0.000 0.265 188 G HA3 -0.299 3.641 3.960 -0.033 0.000 0.265 188 G C 0.675 175.536 174.900 -0.065 0.000 1.041 188 G CA 0.816 45.864 45.100 -0.088 0.000 0.807 188 G HN 0.470 nan 8.290 nan 0.000 0.502 189 T N -3.825 110.688 114.554 -0.068 0.000 3.040 189 T HA 0.334 4.664 4.350 -0.033 0.000 0.250 189 T C 0.737 175.397 174.700 -0.066 0.000 1.058 189 T CA 0.617 62.711 62.100 -0.010 0.000 0.988 189 T CB 0.655 69.526 68.868 0.006 0.000 0.993 189 T HN 0.267 nan 8.240 nan 0.000 0.519 190 N N 1.846 120.383 118.700 -0.272 0.000 2.402 190 N HA 0.553 5.273 4.740 -0.033 0.000 0.294 190 N C -3.084 171.982 175.510 -0.740 0.000 1.203 190 N CA -2.143 50.518 53.050 -0.649 0.000 0.838 190 N CB 1.518 39.706 38.487 -0.498 0.000 1.306 190 N HN -0.019 nan 8.380 nan 0.000 0.510 191 P HA 0.112 nan 4.420 nan 0.000 0.268 191 P C -2.132 174.886 177.300 -0.470 0.000 1.205 191 P CA -0.781 61.891 63.100 -0.713 0.000 0.771 191 P CB 0.165 31.346 31.700 -0.865 0.000 0.858 192 P HA 0.074 nan 4.420 nan 0.000 0.256 192 P C -0.294 176.854 177.300 -0.254 0.000 1.384 192 P CA -0.115 62.810 63.100 -0.292 0.000 0.879 192 P CB -0.083 31.469 31.700 -0.247 0.000 1.403 193 K N -0.082 120.150 120.400 -0.281 0.000 3.162 193 K HA -0.157 4.144 4.320 -0.033 0.000 0.268 193 K C -0.172 176.333 176.600 -0.160 0.000 1.062 193 K CA 0.462 56.655 56.287 -0.156 0.000 0.769 193 K CB -1.376 31.109 32.500 -0.026 0.000 1.274 193 K HN 0.413 nan 8.250 nan 0.000 0.478 194 R N 0.056 120.403 120.500 -0.255 0.000 2.474 194 R HA 0.644 4.965 4.340 -0.033 0.000 0.295 194 R C 0.092 176.347 176.300 -0.076 0.000 0.980 194 R CA -0.157 55.849 56.100 -0.157 0.000 0.934 194 R CB 1.476 31.675 30.300 -0.168 0.000 1.101 194 R HN 0.519 nan 8.270 nan 0.000 0.469 195 C N -1.335 117.954 119.300 -0.018 0.000 3.216 195 C HA 0.298 4.738 4.460 -0.033 0.000 0.346 195 C C 1.569 176.570 174.990 0.019 0.000 1.384 195 C CA -0.778 58.247 59.018 0.011 0.000 1.208 195 C CB 1.186 28.924 27.740 -0.004 0.000 1.483 195 C HN 0.803 nan 8.230 nan 0.000 0.453 196 T N 0.921 115.490 114.554 0.025 0.000 2.746 196 T HA -0.151 4.179 4.350 -0.033 0.000 0.267 196 T C 1.401 176.107 174.700 0.010 0.000 1.039 196 T CA 2.293 64.407 62.100 0.022 0.000 1.142 196 T CB -0.398 68.484 68.868 0.023 0.000 0.866 196 T HN 0.913 nan 8.240 nan 0.000 0.444 197 K N 0.204 120.607 120.400 0.004 0.000 2.476 197 K HA 0.244 4.544 4.320 -0.033 0.000 0.196 197 K C -0.042 176.555 176.600 -0.005 0.000 1.025 197 K CA -0.140 56.146 56.287 -0.001 0.000 1.138 197 K CB -0.307 32.191 32.500 -0.003 0.000 0.860 197 K HN 0.173 nan 8.250 nan 0.000 0.515 198 C N 1.304 120.600 119.300 -0.007 0.000 2.463 198 C HA 0.445 4.885 4.460 -0.033 0.000 0.380 198 C C 1.962 176.943 174.990 -0.015 0.000 1.264 198 C CA -0.464 58.545 59.018 -0.015 0.000 2.161 198 C CB 0.876 28.601 27.740 -0.025 0.000 2.515 198 C HN 0.666 nan 8.230 nan 0.000 0.565 199 A N 2.702 125.511 122.820 -0.019 0.000 1.940 199 A HA -0.069 4.231 4.320 -0.033 0.000 0.219 199 A C 2.153 179.724 177.584 -0.021 0.000 1.176 199 A CA 2.180 54.205 52.037 -0.019 0.000 0.631 199 A CB -0.661 18.325 19.000 -0.023 0.000 0.814 199 A HN 1.139 nan 8.150 nan 0.000 0.446 200 A N -1.635 121.168 122.820 -0.027 0.000 2.209 200 A HA 0.435 4.735 4.320 -0.033 0.000 0.212 200 A C 1.524 179.096 177.584 -0.019 0.000 1.158 200 A CA 1.483 53.502 52.037 -0.029 0.000 0.742 200 A CB -1.121 17.851 19.000 -0.047 0.000 0.790 200 A HN 2.191 nan 8.150 nan 0.000 0.472 201 G N -2.982 105.810 108.800 -0.012 0.000 2.631 201 G HA2 0.495 4.435 3.960 -0.033 0.000 0.504 201 G HA3 0.495 4.435 3.960 -0.033 0.000 0.504 201 G C 0.453 175.359 174.900 0.010 0.000 1.306 201 G CA -0.135 44.966 45.100 0.001 0.000 0.897 201 G HN 2.471 nan 8.290 nan 0.000 0.520 202 G N -0.891 107.927 108.800 0.031 0.000 2.343 202 G HA2 0.498 4.438 3.960 -0.033 0.000 0.465 202 G HA3 0.498 4.438 3.960 -0.033 0.000 0.465 202 G C -1.102 173.834 174.900 0.060 0.000 1.282 202 G CA 0.442 45.577 45.100 0.059 0.000 0.996 202 G HN 2.470 nan 8.290 nan 0.000 0.521 203 N N -0.765 117.985 118.700 0.083 0.000 2.752 203 N HA 0.375 5.095 4.740 -0.033 0.000 0.268 203 N C 0.730 176.298 175.510 0.096 0.000 1.190 203 N CA 0.193 53.288 53.050 0.075 0.000 0.897 203 N CB 1.471 40.000 38.487 0.070 0.000 1.515 203 N HN 0.473 nan 8.380 nan 0.000 0.567 204 S N 1.257 117.007 115.700 0.083 0.000 2.474 204 S HA -0.016 4.434 4.470 -0.033 0.000 0.235 204 S C 1.582 176.253 174.600 0.118 0.000 0.997 204 S CA 1.019 59.275 58.200 0.092 0.000 0.949 204 S CB 0.159 63.397 63.200 0.065 0.000 0.766 204 S HN 0.682 nan 8.310 nan 0.000 0.517 205 A N 1.158 124.055 122.820 0.128 0.000 2.132 205 A HA 0.103 4.403 4.320 -0.033 0.000 0.213 205 A C 2.129 179.876 177.584 0.272 0.000 1.154 205 A CA 1.263 53.413 52.037 0.187 0.000 0.753 205 A CB -0.302 18.771 19.000 0.123 0.000 0.826 205 A HN 0.571 nan 8.150 nan 0.000 0.469 206 T N -4.372 110.305 114.554 0.205 0.000 3.075 206 T HA 0.137 4.467 4.350 -0.033 0.000 0.251 206 T C 1.476 176.281 174.700 0.176 0.000 0.979 206 T CA 0.602 62.832 62.100 0.216 0.000 1.033 206 T CB -0.240 68.696 68.868 0.112 0.000 1.104 206 T HN 0.321 nan 8.240 nan 0.000 0.473 207 E N 2.314 122.582 120.200 0.113 0.000 2.110 207 E HA -0.026 4.305 4.350 -0.033 0.000 0.193 207 E C -0.765 175.809 176.600 -0.043 0.000 0.988 207 E CA 1.289 57.720 56.400 0.052 0.000 0.804 207 E CB -1.027 28.764 29.700 0.151 0.000 0.745 207 E HN 0.455 nan 8.360 nan 0.000 0.458 208 P HA -0.167 nan 4.420 nan 0.000 0.216 208 P C 0.730 177.976 177.300 -0.090 0.000 1.150 208 P CA 1.237 64.257 63.100 -0.133 0.000 0.837 208 P CB -0.086 31.450 31.700 -0.274 0.000 0.786 209 Y N -1.137 119.254 120.300 0.152 0.000 2.263 209 Y HA -0.067 4.464 4.550 -0.032 0.000 0.292 209 Y C 2.333 178.277 175.900 0.073 0.000 1.130 209 Y CA 0.711 58.917 58.100 0.177 0.000 1.179 209 Y CB -1.285 37.185 38.460 0.018 0.000 0.998 209 Y HN -0.107 nan 8.280 nan 0.000 0.532 210 I N -1.110 119.534 120.570 0.124 0.000 2.179 210 I HA -0.280 3.870 4.170 -0.033 0.000 0.242 210 I C 2.175 178.291 176.117 -0.002 0.000 1.088 210 I CA 1.093 62.416 61.300 0.038 0.000 1.357 210 I CB -0.610 37.382 38.000 -0.014 0.000 1.051 210 I HN 0.011 nan 8.210 nan 0.000 0.409 211 V N 1.050 120.882 119.914 -0.136 0.000 2.295 211 V HA -0.320 3.781 4.120 -0.033 0.000 0.246 211 V C 2.719 178.759 176.094 -0.090 0.000 1.049 211 V CA 2.099 64.255 62.300 -0.240 0.000 1.024 211 V CB -1.016 30.497 31.823 -0.516 0.000 0.648 211 V HN 0.511 nan 8.190 nan 0.000 0.447 212 A N -0.854 121.940 122.820 -0.044 0.000 1.902 212 A HA -0.308 3.992 4.320 -0.033 0.000 0.217 212 A C 2.088 179.708 177.584 0.061 0.000 1.181 212 A CA 2.337 54.310 52.037 -0.106 0.000 0.623 212 A CB -0.859 17.720 19.000 -0.702 0.000 0.818 212 A HN 0.709 nan 8.150 nan 0.000 0.443 213 H N 0.404 119.499 119.070 0.042 0.000 2.352 213 H HA -0.088 4.449 4.556 -0.033 0.000 0.299 213 H C 1.965 177.332 175.328 0.064 0.000 1.097 213 H CA 2.069 58.168 56.048 0.086 0.000 1.311 213 H CB -0.029 29.740 29.762 0.012 0.000 1.377 213 H HN 0.417 nan 8.280 nan 0.000 0.504 214 N N -0.361 118.372 118.700 0.055 0.000 2.244 214 N HA -0.123 4.597 4.740 -0.033 0.000 0.183 214 N C 1.741 177.175 175.510 -0.127 0.000 1.016 214 N CA 0.869 53.908 53.050 -0.019 0.000 0.866 214 N CB -0.426 38.055 38.487 -0.009 0.000 0.980 214 N HN 0.345 nan 8.380 nan 0.000 0.430 215 F N 1.159 120.925 119.950 -0.306 0.000 2.102 215 F HA -0.068 4.439 4.527 -0.033 0.000 0.298 215 F C 2.221 177.857 175.800 -0.274 0.000 1.105 215 F CA 0.664 58.243 58.000 -0.701 0.000 1.239 215 F CB -0.258 38.138 39.000 -1.006 0.000 0.991 215 F HN -0.040 nan 8.300 nan 0.000 0.474 216 L N -0.333 120.946 121.223 0.093 0.000 2.017 216 L HA -0.257 4.063 4.340 -0.033 0.000 0.208 216 L C 2.336 179.301 176.870 0.158 0.000 1.073 216 L CA 1.207 56.131 54.840 0.140 0.000 0.745 216 L CB -0.760 41.394 42.059 0.157 0.000 0.894 216 L HN 0.173 nan 8.230 nan 0.000 0.432 217 L N -1.135 120.149 121.223 0.102 0.000 2.083 217 L HA -0.208 4.112 4.340 -0.033 0.000 0.209 217 L C 2.673 179.645 176.870 0.170 0.000 1.083 217 L CA 1.130 56.035 54.840 0.108 0.000 0.752 217 L CB -0.531 41.563 42.059 0.058 0.000 0.899 217 L HN 0.214 nan 8.230 nan 0.000 0.433 218 S N -1.471 114.363 115.700 0.223 0.000 2.368 218 S HA -0.224 4.226 4.470 -0.033 0.000 0.224 218 S C 1.881 176.752 174.600 0.450 0.000 1.029 218 S CA 1.237 59.653 58.200 0.360 0.000 0.988 218 S CB -0.380 63.073 63.200 0.422 0.000 0.838 218 S HN 0.543 nan 8.310 nan 0.000 0.462 219 H N 2.002 121.320 119.070 0.412 0.000 2.319 219 H HA -0.053 4.483 4.556 -0.033 0.000 0.297 219 H C 2.060 177.503 175.328 0.193 0.000 1.097 219 H CA 1.879 58.128 56.048 0.335 0.000 1.285 219 H CB -0.536 29.402 29.762 0.293 0.000 1.368 219 H HN 0.310 nan 8.280 nan 0.000 0.495 220 A N 0.734 123.646 122.820 0.154 0.000 1.933 220 A HA -0.030 4.271 4.320 -0.033 0.000 0.218 220 A C 2.610 180.191 177.584 -0.004 0.000 1.175 220 A CA 1.626 53.685 52.037 0.036 0.000 0.628 220 A CB -1.285 17.751 19.000 0.059 0.000 0.814 220 A HN 0.658 nan 8.150 nan 0.000 0.444 221 A N -0.123 122.737 122.820 0.067 0.000 1.898 221 A HA 0.201 4.501 4.320 -0.033 0.000 0.216 221 A C 2.501 180.115 177.584 0.050 0.000 1.181 221 A CA 1.949 54.025 52.037 0.066 0.000 0.620 221 A CB -0.989 18.076 19.000 0.109 0.000 0.819 221 A HN 1.014 nan 8.150 nan 0.000 0.442 222 A N -0.535 122.332 122.820 0.078 0.000 1.902 222 A HA -0.008 4.293 4.320 -0.033 0.000 0.217 222 A C 2.214 179.811 177.584 0.022 0.000 1.181 222 A CA 1.831 53.892 52.037 0.040 0.000 0.623 222 A CB -0.896 18.135 19.000 0.051 0.000 0.818 222 A HN 0.394 nan 8.150 nan 0.000 0.443 223 V N -0.195 119.641 119.914 -0.130 0.000 2.427 223 V HA -0.206 3.895 4.120 -0.033 0.000 0.248 223 V C 3.030 179.088 176.094 -0.060 0.000 1.051 223 V CA 1.748 63.952 62.300 -0.160 0.000 1.048 223 V CB -1.204 30.440 31.823 -0.299 0.000 0.666 223 V HN 0.610 nan 8.190 nan 0.000 0.456 224 A N 0.560 123.350 122.820 -0.049 0.000 1.908 224 A HA -0.274 4.027 4.320 -0.033 0.000 0.218 224 A C 2.310 179.877 177.584 -0.028 0.000 1.181 224 A CA 2.253 54.268 52.037 -0.037 0.000 0.627 224 A CB -0.513 18.471 19.000 -0.026 0.000 0.818 224 A HN 0.477 nan 8.150 nan 0.000 0.445 225 R N -1.428 119.080 120.500 0.014 0.000 2.075 225 R HA -0.154 4.166 4.340 -0.033 0.000 0.232 225 R C 1.916 178.243 176.300 0.045 0.000 1.126 225 R CA 1.992 58.118 56.100 0.043 0.000 0.963 225 R CB -1.100 29.267 30.300 0.112 0.000 0.858 225 R HN 0.560 nan 8.270 nan 0.000 0.435 226 Y N 0.871 121.099 120.300 -0.120 0.000 2.128 226 Y HA -0.202 4.328 4.550 -0.033 0.000 0.284 226 Y C 2.054 177.807 175.900 -0.246 0.000 1.154 226 Y CA 2.244 60.118 58.100 -0.376 0.000 1.149 226 Y CB -0.130 37.827 38.460 -0.838 0.000 0.976 226 Y HN 0.036 nan 8.280 nan 0.000 0.505 227 R N -0.990 119.414 120.500 -0.160 0.000 2.092 227 R HA -0.119 4.201 4.340 -0.033 0.000 0.231 227 R C 2.248 178.415 176.300 -0.223 0.000 1.119 227 R CA 1.936 57.923 56.100 -0.189 0.000 0.970 227 R CB -0.606 29.642 30.300 -0.086 0.000 0.864 227 R HN 0.527 nan 8.270 nan 0.000 0.440 228 T N -1.907 112.534 114.554 -0.189 0.000 3.043 228 T HA 0.032 4.362 4.350 -0.033 0.000 0.263 228 T C 1.739 176.284 174.700 -0.259 0.000 1.094 228 T CA 0.701 62.691 62.100 -0.183 0.000 1.127 228 T CB 0.268 69.058 68.868 -0.129 0.000 0.905 228 T HN 0.147 nan 8.240 nan 0.000 0.490 229 K N -1.202 118.978 120.400 -0.367 0.000 2.424 229 K HA 0.245 4.545 4.320 -0.033 0.000 0.198 229 K C 0.954 177.067 176.600 -0.812 0.000 1.190 229 K CA -0.047 55.886 56.287 -0.590 0.000 0.935 229 K CB 0.517 32.588 32.500 -0.715 0.000 1.087 229 K HN 0.320 nan 8.250 nan 0.000 0.524 230 Y N 0.210 120.232 120.300 -0.463 0.000 2.535 230 Y HA 0.160 4.690 4.550 -0.032 0.000 0.264 230 Y C 2.188 177.674 175.900 -0.691 0.000 1.087 230 Y CA -0.076 57.684 58.100 -0.566 0.000 1.285 230 Y CB 0.222 38.281 38.460 -0.668 0.000 1.200 230 Y HN 0.037 nan 8.280 nan 0.000 0.514 231 Q N 1.338 120.691 119.800 -0.744 0.000 2.124 231 Q HA -0.161 4.160 4.340 -0.033 0.000 0.202 231 Q C 2.178 178.019 176.000 -0.266 0.000 0.977 231 Q CA 1.618 57.065 55.803 -0.593 0.000 0.850 231 Q CB -0.125 28.349 28.738 -0.439 0.000 0.901 231 Q HN 0.463 nan 8.270 nan 0.000 0.429 232 A N 0.850 123.532 122.820 -0.229 0.000 1.908 232 A HA -0.113 4.187 4.320 -0.033 0.000 0.218 232 A C 2.287 179.806 177.584 -0.109 0.000 1.181 232 A CA 2.218 54.168 52.037 -0.145 0.000 0.627 232 A CB -0.818 18.099 19.000 -0.139 0.000 0.818 232 A HN 0.537 nan 8.150 nan 0.000 0.445 233 A N -1.351 121.402 122.820 -0.113 0.000 1.903 233 A HA -0.041 4.260 4.320 -0.033 0.000 0.213 233 A C 2.098 179.659 177.584 -0.037 0.000 1.185 233 A CA 1.361 53.360 52.037 -0.063 0.000 0.628 233 A CB -0.317 18.654 19.000 -0.048 0.000 0.830 233 A HN 0.614 nan 8.150 nan 0.000 0.446 234 Q N -1.556 118.217 119.800 -0.045 0.000 2.339 234 Q HA 0.042 4.362 4.340 -0.033 0.000 0.205 234 Q C -0.269 175.745 176.000 0.023 0.000 0.925 234 Q CA 0.416 56.229 55.803 0.016 0.000 0.898 234 Q CB 0.213 28.998 28.738 0.079 0.000 1.013 234 Q HN 0.691 nan 8.270 nan 0.000 0.504 235 Q N -0.564 119.230 119.800 -0.011 0.000 2.475 235 Q HA -0.182 4.138 4.340 -0.033 0.000 0.280 235 Q C -0.014 175.997 176.000 0.018 0.000 1.234 235 Q CA 0.216 56.017 55.803 -0.002 0.000 0.873 235 Q CB -1.800 26.927 28.738 -0.018 0.000 1.256 235 Q HN 0.455 nan 8.270 nan 0.000 0.475 236 G N 0.054 108.927 108.800 0.122 0.000 2.795 236 G HA2 0.708 4.648 3.960 -0.033 0.000 0.267 236 G HA3 0.708 4.648 3.960 -0.033 0.000 0.267 236 G C -0.561 174.340 174.900 0.002 0.000 1.362 236 G CA -0.635 44.484 45.100 0.031 0.000 1.048 236 G HN 0.015 nan 8.290 nan 0.000 0.547 237 K N -1.425 118.856 120.400 -0.198 0.000 2.477 237 K HA 0.626 4.926 4.320 -0.033 0.000 0.255 237 K C -1.599 174.723 176.600 -0.462 0.000 0.952 237 K CA -0.664 55.446 56.287 -0.295 0.000 0.826 237 K CB 2.985 35.370 32.500 -0.191 0.000 1.331 237 K HN 0.233 nan 8.250 nan 0.000 0.437 238 V N 1.207 120.758 119.914 -0.603 0.000 2.577 238 V HA 0.605 4.705 4.120 -0.033 0.000 0.303 238 V C 0.068 175.813 176.094 -0.581 0.000 1.042 238 V CA -0.677 61.308 62.300 -0.525 0.000 0.872 238 V CB 1.652 33.163 31.823 -0.520 0.000 0.998 238 V HN 1.004 nan 8.190 nan 0.000 0.423 239 G N 2.993 111.497 108.800 -0.494 0.000 3.217 239 G HA2 0.886 4.826 3.960 -0.033 0.000 0.213 239 G HA3 0.886 4.826 3.960 -0.033 0.000 0.213 239 G C -1.328 173.753 174.900 0.302 0.000 1.294 239 G CA -0.650 44.360 45.100 -0.151 0.000 0.987 239 G HN 0.688 nan 8.290 nan 0.000 0.584 240 I N -1.045 119.737 120.570 0.353 0.000 2.913 240 I HA 0.558 4.708 4.170 -0.033 0.000 0.302 240 I C -1.363 174.852 176.117 0.163 0.000 1.246 240 I CA -0.938 60.489 61.300 0.212 0.000 1.010 240 I CB 2.402 40.293 38.000 -0.181 0.000 1.259 240 I HN 0.275 nan 8.210 nan 0.000 0.434 241 V N 7.153 127.045 119.914 -0.036 0.000 2.417 241 V HA 0.509 4.610 4.120 -0.033 0.000 0.291 241 V C -0.389 175.572 176.094 -0.223 0.000 1.024 241 V CA -0.416 61.762 62.300 -0.203 0.000 0.861 241 V CB 1.430 33.002 31.823 -0.418 0.000 0.985 241 V HN 0.434 nan 8.190 nan 0.000 0.436 242 L N 4.894 126.021 121.223 -0.159 0.000 2.386 242 L HA 0.592 4.912 4.340 -0.033 0.000 0.271 242 L C -0.338 176.527 176.870 -0.007 0.000 0.993 242 L CA -0.827 53.918 54.840 -0.157 0.000 0.819 242 L CB 2.239 44.230 42.059 -0.114 0.000 1.294 242 L HN 0.669 nan 8.230 nan 0.000 0.414 243 D N 1.479 121.908 120.400 0.047 0.000 2.304 243 D HA 0.280 4.900 4.640 -0.033 0.000 0.247 243 D C -1.053 175.553 176.300 0.510 0.000 1.089 243 D CA -0.121 54.022 54.000 0.239 0.000 0.910 243 D CB 2.494 43.437 40.800 0.238 0.000 1.199 243 D HN 0.199 nan 8.370 nan 0.000 0.426 244 F N 1.684 121.758 119.950 0.206 0.000 2.787 244 F HA 0.290 4.797 4.527 -0.033 0.000 0.340 244 F C -1.588 174.197 175.800 -0.025 0.000 1.232 244 F CA -1.204 56.816 58.000 0.033 0.000 1.051 244 F CB 1.046 40.125 39.000 0.131 0.000 1.330 244 F HN 0.202 nan 8.300 nan 0.000 0.522 245 N N 4.094 122.634 118.700 -0.266 0.000 2.472 245 N HA 0.202 4.922 4.740 -0.033 0.000 0.289 245 N C -0.864 174.208 175.510 -0.730 0.000 1.156 245 N CA -0.363 52.487 53.050 -0.332 0.000 0.940 245 N CB 1.959 40.420 38.487 -0.043 0.000 1.200 245 N HN 0.747 nan 8.380 nan 0.000 0.511 246 W N 1.770 122.607 121.300 -0.771 0.000 2.251 246 W HA 0.286 4.926 4.660 -0.033 0.000 0.329 246 W C -1.228 174.870 176.519 -0.703 0.000 1.234 246 W CA -0.298 56.612 57.345 -0.725 0.000 1.228 246 W CB 0.533 29.708 29.460 -0.474 0.000 1.135 246 W HN 0.432 nan 8.180 nan 0.000 0.576 247 Y N 3.225 122.808 120.300 -1.196 0.000 2.350 247 Y HA 0.190 4.720 4.550 -0.033 0.000 0.338 247 Y C -0.423 174.799 175.900 -1.130 0.000 0.961 247 Y CA -0.918 56.674 58.100 -0.846 0.000 1.100 247 Y CB 1.949 40.102 38.460 -0.510 0.000 1.179 247 Y HN 0.363 nan 8.280 nan 0.000 0.454 248 E N 2.156 122.153 120.200 -0.338 0.000 2.210 248 E HA 0.728 5.058 4.350 -0.033 0.000 0.266 248 E C -1.025 175.664 176.600 0.148 0.000 0.883 248 E CA -0.758 55.660 56.400 0.030 0.000 0.761 248 E CB 1.381 31.330 29.700 0.416 0.000 1.156 248 E HN 0.708 nan 8.360 nan 0.000 0.412 249 A N 4.294 127.185 122.820 0.119 0.000 2.511 249 A HA 0.067 4.368 4.320 -0.033 0.000 0.242 249 A C 0.901 178.572 177.584 0.146 0.000 1.069 249 A CA -0.172 51.921 52.037 0.094 0.000 0.763 249 A CB 0.139 19.175 19.000 0.059 0.000 1.001 249 A HN 0.873 nan 8.150 nan 0.000 0.498 250 L N 2.906 124.176 121.223 0.078 0.000 2.083 250 L HA -0.020 4.301 4.340 -0.033 0.000 0.209 250 L C 1.311 178.139 176.870 -0.069 0.000 1.083 250 L CA 2.613 57.431 54.840 -0.035 0.000 0.752 250 L CB -0.476 41.540 42.059 -0.071 0.000 0.899 250 L HN 0.942 nan 8.230 nan 0.000 0.433 251 S N -2.890 112.796 115.700 -0.023 0.000 2.732 251 S HA 0.299 4.749 4.470 -0.033 0.000 0.293 251 S C 0.259 174.863 174.600 0.006 0.000 1.159 251 S CA -0.457 57.731 58.200 -0.020 0.000 0.847 251 S CB 0.820 64.003 63.200 -0.029 0.000 1.169 251 S HN 0.080 nan 8.310 nan 0.000 0.501 252 N N 1.380 120.084 118.700 0.006 0.000 2.434 252 N HA 0.119 4.839 4.740 -0.033 0.000 0.196 252 N C 0.408 175.925 175.510 0.012 0.000 1.183 252 N CA 0.267 53.327 53.050 0.017 0.000 0.849 252 N CB -0.392 38.105 38.487 0.017 0.000 0.992 252 N HN 0.718 nan 8.380 nan 0.000 0.460 253 S N -1.995 113.707 115.700 0.004 0.000 2.573 253 S HA 0.024 4.474 4.470 -0.033 0.000 0.277 253 S C 1.416 176.019 174.600 0.005 0.000 1.346 253 S CA -0.200 58.001 58.200 0.002 0.000 1.034 253 S CB 0.888 64.085 63.200 -0.005 0.000 0.879 253 S HN 0.184 nan 8.310 nan 0.000 0.528 254 T N 1.781 116.338 114.554 0.005 0.000 2.788 254 T HA -0.090 4.240 4.350 -0.033 0.000 0.268 254 T C 1.649 176.350 174.700 0.001 0.000 1.044 254 T CA 1.574 63.678 62.100 0.007 0.000 1.139 254 T CB -0.334 68.537 68.868 0.006 0.000 0.867 254 T HN 0.700 nan 8.240 nan 0.000 0.454 255 E N 1.088 121.285 120.200 -0.005 0.000 2.107 255 E HA -0.098 4.233 4.350 -0.033 0.000 0.191 255 E C 1.840 178.430 176.600 -0.018 0.000 0.982 255 E CA 0.908 57.301 56.400 -0.012 0.000 0.809 255 E CB -0.186 29.506 29.700 -0.014 0.000 0.756 255 E HN 0.487 nan 8.360 nan 0.000 0.459 256 D N 0.744 121.136 120.400 -0.014 0.000 2.149 256 D HA -0.095 4.526 4.640 -0.033 0.000 0.201 256 D C 2.025 178.317 176.300 -0.012 0.000 0.972 256 D CA 0.667 54.657 54.000 -0.017 0.000 0.835 256 D CB -0.094 40.700 40.800 -0.011 0.000 0.966 256 D HN 0.062 nan 8.370 nan 0.000 0.476 257 Q N 0.482 120.284 119.800 0.003 0.000 2.124 257 Q HA -0.049 4.272 4.340 -0.033 0.000 0.202 257 Q C 2.182 178.181 176.000 -0.001 0.000 0.977 257 Q CA 1.118 56.929 55.803 0.013 0.000 0.850 257 Q CB -0.346 28.411 28.738 0.031 0.000 0.901 257 Q HN 0.241 nan 8.270 nan 0.000 0.429 258 A N 1.156 123.973 122.820 -0.005 0.000 1.902 258 A HA -0.096 4.205 4.320 -0.033 0.000 0.217 258 A C 2.355 179.918 177.584 -0.035 0.000 1.181 258 A CA 1.909 53.940 52.037 -0.010 0.000 0.623 258 A CB -0.676 18.320 19.000 -0.006 0.000 0.818 258 A HN 0.369 nan 8.150 nan 0.000 0.443 259 A N -0.057 122.733 122.820 -0.051 0.000 1.877 259 A HA 0.132 4.432 4.320 -0.033 0.000 0.216 259 A C 2.538 180.042 177.584 -0.134 0.000 1.186 259 A CA 2.261 54.245 52.037 -0.088 0.000 0.620 259 A CB -1.142 17.803 19.000 -0.091 0.000 0.822 259 A HN 1.118 nan 8.150 nan 0.000 0.443 260 A N -1.096 121.654 122.820 -0.118 0.000 1.940 260 A HA -0.220 4.080 4.320 -0.033 0.000 0.219 260 A C 2.159 179.631 177.584 -0.187 0.000 1.176 260 A CA 2.245 54.183 52.037 -0.164 0.000 0.631 260 A CB -0.492 18.432 19.000 -0.127 0.000 0.814 260 A HN 0.549 nan 8.150 nan 0.000 0.446 261 Q N -0.165 119.572 119.800 -0.104 0.000 2.123 261 Q HA -0.052 4.268 4.340 -0.033 0.000 0.199 261 Q C 2.154 178.113 176.000 -0.069 0.000 0.966 261 Q CA 1.610 57.377 55.803 -0.060 0.000 0.845 261 Q CB -0.325 28.425 28.738 0.019 0.000 0.907 261 Q HN 0.639 nan 8.270 nan 0.000 0.439 262 R N -0.512 119.944 120.500 -0.074 0.000 2.091 262 R HA -0.116 4.204 4.340 -0.033 0.000 0.238 262 R C 2.162 178.355 176.300 -0.177 0.000 1.136 262 R CA 1.273 57.347 56.100 -0.043 0.000 0.959 262 R CB -0.492 29.793 30.300 -0.024 0.000 0.856 262 R HN 0.367 nan 8.270 nan 0.000 0.437 263 A N 1.178 123.782 122.820 -0.360 0.000 1.877 263 A HA -0.202 4.098 4.320 -0.033 0.000 0.216 263 A C 2.113 179.351 177.584 -0.576 0.000 1.186 263 A CA 1.385 52.971 52.037 -0.752 0.000 0.620 263 A CB -0.416 17.914 19.000 -1.116 0.000 0.822 263 A HN 0.264 nan 8.150 nan 0.000 0.443 264 R N -0.259 120.094 120.500 -0.245 0.000 2.096 264 R HA -0.150 4.170 4.340 -0.033 0.000 0.240 264 R C 1.757 178.067 176.300 0.017 0.000 1.139 264 R CA 1.636 57.744 56.100 0.014 0.000 0.952 264 R CB -0.493 29.715 30.300 -0.153 0.000 0.854 264 R HN 0.496 nan 8.270 nan 0.000 0.436 265 D N 0.020 120.403 120.400 -0.027 0.000 2.117 265 D HA -0.141 4.480 4.640 -0.033 0.000 0.197 265 D C 1.696 177.902 176.300 -0.157 0.000 0.987 265 D CA 1.241 55.223 54.000 -0.029 0.000 0.829 265 D CB -0.211 40.550 40.800 -0.065 0.000 0.961 265 D HN 0.128 nan 8.370 nan 0.000 0.460 266 F N -0.237 119.437 119.950 -0.460 0.000 2.365 266 F HA -0.058 4.449 4.527 -0.033 0.000 0.300 266 F C 2.319 177.973 175.800 -0.245 0.000 1.090 266 F CA 0.886 58.486 58.000 -0.667 0.000 1.408 266 F CB -0.100 37.836 39.000 -1.774 0.000 1.060 266 F HN 0.122 nan 8.300 nan 0.000 0.534 267 H N -1.416 117.619 119.070 -0.058 0.000 2.316 267 H HA 0.025 4.561 4.556 -0.033 0.000 0.314 267 H C 1.934 177.510 175.328 0.413 0.000 1.057 267 H CA 1.319 57.586 56.048 0.364 0.000 1.402 267 H CB 0.101 30.191 29.762 0.547 0.000 1.443 267 H HN 0.087 nan 8.280 nan 0.000 0.559 268 I N 0.042 120.855 120.570 0.405 0.000 3.339 268 I HA 0.218 4.369 4.170 -0.033 0.000 0.285 268 I C 2.255 178.468 176.117 0.160 0.000 1.201 268 I CA 0.984 62.385 61.300 0.168 0.000 1.434 268 I CB -0.054 37.651 38.000 -0.492 0.000 1.152 268 I HN 0.371 nan 8.210 nan 0.000 0.443 269 G N -0.036 108.873 108.800 0.181 0.000 2.422 269 G HA2 -0.296 3.644 3.960 -0.033 0.000 0.218 269 G HA3 -0.296 3.644 3.960 -0.033 0.000 0.218 269 G C 1.445 176.470 174.900 0.208 0.000 1.140 269 G CA 0.570 45.795 45.100 0.209 0.000 0.775 269 G HN 0.496 nan 8.290 nan 0.000 0.545 270 W N 1.118 122.395 121.300 -0.038 0.000 2.305 270 W HA -0.170 4.471 4.660 -0.032 0.000 0.308 270 W C 1.904 178.246 176.519 -0.295 0.000 1.226 270 W CA 1.294 58.542 57.345 -0.161 0.000 1.253 270 W CB -0.579 28.716 29.460 -0.275 0.000 1.146 270 W HN 0.389 nan 8.180 nan 0.000 0.507 271 Y N -1.827 118.568 120.300 0.159 0.000 2.396 271 Y HA 0.087 4.617 4.550 -0.032 0.000 0.292 271 Y C 2.527 178.350 175.900 -0.129 0.000 1.128 271 Y CA 0.815 58.878 58.100 -0.062 0.000 1.194 271 Y CB -0.902 37.455 38.460 -0.172 0.000 1.124 271 Y HN -0.271 nan 8.280 nan 0.000 0.543 272 L N -0.154 121.036 121.223 -0.055 0.000 2.179 272 L HA -0.161 4.160 4.340 -0.033 0.000 0.208 272 L C 1.666 178.358 176.870 -0.297 0.000 1.096 272 L CA 1.098 55.742 54.840 -0.327 0.000 0.779 272 L CB -0.316 41.283 42.059 -0.767 0.000 0.922 272 L HN 0.320 nan 8.230 nan 0.000 0.443 273 D N 0.153 120.498 120.400 -0.091 0.000 2.097 273 D HA -0.142 4.478 4.640 -0.033 0.000 0.195 273 D C -0.521 175.627 176.300 -0.252 0.000 0.989 273 D CA 1.429 55.390 54.000 -0.065 0.000 0.827 273 D CB -0.990 39.828 40.800 0.030 0.000 0.966 273 D HN 0.263 nan 8.370 nan 0.000 0.456 274 P HA -0.072 nan 4.420 nan 0.000 0.215 274 P C 1.816 178.927 177.300 -0.314 0.000 1.157 274 P CA 0.781 63.655 63.100 -0.375 0.000 0.863 274 P CB -0.022 31.433 31.700 -0.409 0.000 0.787 275 L N -1.570 119.518 121.223 -0.227 0.000 2.141 275 L HA -0.113 4.207 4.340 -0.033 0.000 0.209 275 L C 2.120 178.900 176.870 -0.150 0.000 1.094 275 L CA 1.090 55.822 54.840 -0.180 0.000 0.763 275 L CB -0.521 41.439 42.059 -0.165 0.000 0.908 275 L HN -0.022 nan 8.230 nan 0.000 0.437 276 I N -0.824 119.654 120.570 -0.153 0.000 2.810 276 I HA -0.047 4.104 4.170 -0.033 0.000 0.262 276 I C 1.398 177.471 176.117 -0.074 0.000 1.131 276 I CA 0.978 62.231 61.300 -0.078 0.000 1.453 276 I CB -0.615 37.382 38.000 -0.006 0.000 1.161 276 I HN 0.305 nan 8.210 nan 0.000 0.444 277 N N 0.407 119.020 118.700 -0.145 0.000 2.197 277 N HA 0.124 4.844 4.740 -0.033 0.000 0.201 277 N C 1.362 176.735 175.510 -0.228 0.000 1.148 277 N CA 0.910 53.850 53.050 -0.184 0.000 0.883 277 N CB 1.252 39.567 38.487 -0.286 0.000 1.012 277 N HN 0.380 nan 8.380 nan 0.000 0.507 278 G N 1.419 110.054 108.800 -0.275 0.000 2.143 278 G HA2 -0.263 3.678 3.960 -0.033 0.000 0.248 278 G HA3 -0.263 3.678 3.960 -0.033 0.000 0.248 278 G C -0.241 174.553 174.900 -0.178 0.000 0.991 278 G CA 1.038 45.990 45.100 -0.247 0.000 0.689 278 G HN 0.728 nan 8.290 nan 0.000 0.522 279 H N -3.289 115.704 119.070 -0.129 0.000 3.037 279 H HA 0.686 5.222 4.556 -0.033 0.000 0.355 279 H C -0.509 174.821 175.328 0.003 0.000 1.263 279 H CA -1.695 54.332 56.048 -0.034 0.000 1.129 279 H CB 0.287 30.075 29.762 0.044 0.000 1.861 279 H HN 0.071 nan 8.280 nan 0.000 0.546 280 Y N 0.692 121.206 120.300 0.357 0.000 2.426 280 Y HA 0.243 4.774 4.550 -0.033 0.000 0.344 280 Y C -1.933 174.121 175.900 0.256 0.000 1.256 280 Y CA -1.958 56.288 58.100 0.242 0.000 1.451 280 Y CB 0.079 38.649 38.460 0.182 0.000 1.342 280 Y HN 0.563 nan 8.280 nan 0.000 0.600 281 P HA -0.079 nan 4.420 nan 0.000 0.265 281 P C 0.183 177.541 177.300 0.097 0.000 1.187 281 P CA 0.202 63.404 63.100 0.170 0.000 0.766 281 P CB 0.669 32.376 31.700 0.011 0.000 0.820 282 Q N 3.413 123.263 119.800 0.083 0.000 2.135 282 Q HA -0.185 4.135 4.340 -0.033 0.000 0.204 282 Q C 1.571 177.552 176.000 -0.030 0.000 0.981 282 Q CA 1.738 57.550 55.803 0.015 0.000 0.856 282 Q CB -1.044 27.693 28.738 -0.001 0.000 0.902 282 Q HN 0.423 nan 8.270 nan 0.000 0.425 283 I N -0.468 120.072 120.570 -0.050 0.000 2.286 283 I HA -0.234 3.916 4.170 -0.033 0.000 0.248 283 I C 1.861 177.897 176.117 -0.135 0.000 1.115 283 I CA 1.460 62.727 61.300 -0.055 0.000 1.392 283 I CB -0.155 37.838 38.000 -0.010 0.000 1.065 283 I HN 0.320 nan 8.210 nan 0.000 0.418 284 M N -0.855 118.535 119.600 -0.350 0.000 2.132 284 M HA -0.239 4.221 4.480 -0.033 0.000 0.263 284 M C 2.261 178.396 176.300 -0.275 0.000 1.065 284 M CA 1.690 56.672 55.300 -0.531 0.000 1.122 284 M CB -0.576 31.568 32.600 -0.760 0.000 1.365 284 M HN 0.272 nan 8.290 nan 0.000 0.411 285 Q N 0.420 120.126 119.800 -0.157 0.000 2.096 285 Q HA -0.204 4.116 4.340 -0.033 0.000 0.204 285 Q C 1.557 177.507 176.000 -0.084 0.000 0.982 285 Q CA 1.416 57.161 55.803 -0.096 0.000 0.850 285 Q CB -0.191 28.536 28.738 -0.019 0.000 0.901 285 Q HN 0.491 nan 8.270 nan 0.000 0.422 286 D N 0.152 120.516 120.400 -0.060 0.000 2.149 286 D HA -0.068 4.552 4.640 -0.033 0.000 0.201 286 D C 1.841 178.127 176.300 -0.024 0.000 0.972 286 D CA 0.955 54.935 54.000 -0.034 0.000 0.835 286 D CB 0.070 40.860 40.800 -0.016 0.000 0.966 286 D HN 0.213 nan 8.370 nan 0.000 0.476 287 L N -0.178 121.044 121.223 -0.003 0.000 2.253 287 L HA 0.026 4.347 4.340 -0.033 0.000 0.205 287 L C 2.178 179.043 176.870 -0.008 0.000 1.078 287 L CA 0.288 55.149 54.840 0.034 0.000 0.805 287 L CB 0.172 42.319 42.059 0.147 0.000 0.963 287 L HN -0.113 nan 8.230 nan 0.000 0.459 288 V N -0.990 118.877 119.914 -0.079 0.000 2.878 288 V HA -0.028 4.072 4.120 -0.033 0.000 0.250 288 V C 1.330 177.298 176.094 -0.210 0.000 1.075 288 V CA 0.461 62.639 62.300 -0.204 0.000 1.096 288 V CB -0.313 31.216 31.823 -0.489 0.000 0.724 288 V HN 0.403 nan 8.190 nan 0.000 0.467 289 K N 0.744 121.045 120.400 -0.165 0.000 1.721 289 K HA -0.360 3.940 4.320 -0.033 0.000 0.121 289 K C 1.338 177.851 176.600 -0.145 0.000 1.152 289 K CA 2.062 58.275 56.287 -0.123 0.000 0.360 289 K CB -1.633 30.820 32.500 -0.080 0.000 0.626 289 K HN 0.558 nan 8.250 nan 0.000 0.878 290 D N 1.430 121.764 120.400 -0.110 0.000 2.310 290 D HA -0.148 4.472 4.640 -0.033 0.000 0.212 290 D C 1.553 177.775 176.300 -0.129 0.000 0.965 290 D CA 1.404 55.343 54.000 -0.101 0.000 0.879 290 D CB -0.212 40.549 40.800 -0.066 0.000 0.921 290 D HN 0.348 nan 8.370 nan 0.000 0.510 291 R N -0.644 119.755 120.500 -0.168 0.000 2.275 291 R HA 0.149 4.470 4.340 -0.033 0.000 0.199 291 R C 0.292 176.401 176.300 -0.318 0.000 0.989 291 R CA -0.275 55.715 56.100 -0.183 0.000 1.016 291 R CB 0.093 30.300 30.300 -0.154 0.000 0.918 291 R HN 0.124 nan 8.270 nan 0.000 0.473 292 L N 2.057 123.042 121.223 -0.397 0.000 2.257 292 L HA 0.356 4.676 4.340 -0.033 0.000 0.290 292 L C -2.441 174.235 176.870 -0.323 0.000 1.044 292 L CA -2.421 52.135 54.840 -0.474 0.000 0.810 292 L CB 1.007 42.734 42.059 -0.553 0.000 1.193 292 L HN -0.216 nan 8.230 nan 0.000 0.425 293 P HA 0.118 nan 4.420 nan 0.000 0.268 293 P C -1.365 175.702 177.300 -0.388 0.000 1.208 293 P CA -0.063 62.728 63.100 -0.514 0.000 0.777 293 P CB 0.445 31.476 31.700 -1.115 0.000 0.875 294 K N 2.026 122.269 120.400 -0.262 0.000 2.235 294 K HA 0.417 4.717 4.320 -0.033 0.000 0.266 294 K C -0.623 175.979 176.600 0.003 0.000 0.980 294 K CA -0.289 55.965 56.287 -0.055 0.000 0.849 294 K CB 0.205 32.708 32.500 0.006 0.000 1.098 294 K HN 0.242 nan 8.250 nan 0.000 0.445 295 F N 1.694 121.796 119.950 0.253 0.000 2.484 295 F HA 0.051 4.558 4.527 -0.033 0.000 0.360 295 F C 1.491 177.356 175.800 0.107 0.000 1.101 295 F CA -0.237 57.880 58.000 0.193 0.000 1.251 295 F CB 0.310 39.355 39.000 0.075 0.000 1.132 295 F HN 0.500 nan 8.300 nan 0.000 0.570 296 T N 1.246 115.964 114.554 0.274 0.000 2.795 296 T HA 0.107 4.437 4.350 -0.033 0.000 0.314 296 T C -1.830 172.959 174.700 0.148 0.000 1.069 296 T CA -1.350 60.850 62.100 0.166 0.000 1.071 296 T CB 0.902 69.843 68.868 0.122 0.000 0.988 296 T HN 0.319 nan 8.240 nan 0.000 0.543 297 P HA -0.080 nan 4.420 nan 0.000 0.216 297 P C 1.312 178.636 177.300 0.040 0.000 1.153 297 P CA 1.095 64.232 63.100 0.061 0.000 0.858 297 P CB 0.038 31.764 31.700 0.043 0.000 0.789 298 E N -0.507 119.720 120.200 0.045 0.000 2.077 298 E HA -0.182 4.148 4.350 -0.033 0.000 0.193 298 E C 2.181 178.795 176.600 0.023 0.000 0.989 298 E CA 1.210 57.627 56.400 0.028 0.000 0.800 298 E CB -0.844 28.876 29.700 0.033 0.000 0.746 298 E HN 0.376 nan 8.360 nan 0.000 0.452 299 Q N -0.016 119.823 119.800 0.065 0.000 2.084 299 Q HA -0.093 4.228 4.340 -0.033 0.000 0.202 299 Q C 2.243 178.195 176.000 -0.080 0.000 0.978 299 Q CA 1.401 57.245 55.803 0.068 0.000 0.844 299 Q CB -0.256 28.625 28.738 0.240 0.000 0.898 299 Q HN 0.319 nan 8.270 nan 0.000 0.426 300 A N 1.132 123.898 122.820 -0.089 0.000 1.908 300 A HA -0.242 4.058 4.320 -0.033 0.000 0.218 300 A C 2.062 179.520 177.584 -0.210 0.000 1.181 300 A CA 1.824 53.694 52.037 -0.278 0.000 0.627 300 A CB -0.423 18.517 19.000 -0.100 0.000 0.818 300 A HN 0.123 nan 8.150 nan 0.000 0.445 301 R N -0.825 119.614 120.500 -0.102 0.000 2.148 301 R HA 0.056 4.376 4.340 -0.033 0.000 0.223 301 R C 1.742 177.994 176.300 -0.080 0.000 1.088 301 R CA 1.080 57.134 56.100 -0.076 0.000 0.985 301 R CB -0.759 29.518 30.300 -0.038 0.000 0.880 301 R HN 0.434 nan 8.270 nan 0.000 0.451 302 L N -0.623 120.551 121.223 -0.080 0.000 2.072 302 L HA -0.016 4.305 4.340 -0.033 0.000 0.205 302 L C 1.857 178.675 176.870 -0.085 0.000 1.079 302 L CA 1.362 56.163 54.840 -0.064 0.000 0.752 302 L CB -0.268 41.770 42.059 -0.036 0.000 0.906 302 L HN 0.013 nan 8.230 nan 0.000 0.436 303 V N -0.680 119.135 119.914 -0.165 0.000 2.379 303 V HA -0.165 3.935 4.120 -0.033 0.000 0.245 303 V C 1.406 177.400 176.094 -0.166 0.000 1.044 303 V CA 0.852 63.038 62.300 -0.190 0.000 1.036 303 V CB -0.629 30.923 31.823 -0.452 0.000 0.664 303 V HN 0.326 nan 8.190 nan 0.000 0.453 304 K N 0.507 120.790 120.400 -0.197 0.000 2.451 304 K HA 0.250 4.550 4.320 -0.033 0.000 0.280 304 K C 1.082 177.630 176.600 -0.086 0.000 1.020 304 K CA 0.855 57.052 56.287 -0.149 0.000 1.008 304 K CB 0.265 32.684 32.500 -0.134 0.000 0.917 304 K HN 0.465 nan 8.250 nan 0.000 0.478 305 G N 2.346 111.106 108.800 -0.067 0.000 2.179 305 G HA2 -0.320 3.620 3.960 -0.033 0.000 0.260 305 G HA3 -0.320 3.620 3.960 -0.033 0.000 0.260 305 G C 0.541 175.425 174.900 -0.026 0.000 0.977 305 G CA 0.697 45.772 45.100 -0.042 0.000 0.641 305 G HN 0.771 nan 8.290 nan 0.000 0.533 306 S N -0.937 114.762 115.700 -0.001 0.000 2.603 306 S HA 0.649 5.099 4.470 -0.033 0.000 0.220 306 S C 0.983 175.688 174.600 0.175 0.000 0.967 306 S CA 1.107 59.342 58.200 0.058 0.000 0.920 306 S CB 0.505 63.767 63.200 0.104 0.000 0.773 306 S HN 1.884 nan 8.310 nan 0.000 0.529 307 A N 1.034 123.903 122.820 0.083 0.000 2.304 307 A HA 0.584 4.884 4.320 -0.033 0.000 0.314 307 A C 0.252 177.775 177.584 -0.103 0.000 1.187 307 A CA -0.706 51.345 52.037 0.024 0.000 0.810 307 A CB 0.845 19.829 19.000 -0.026 0.000 1.183 307 A HN 0.140 nan 8.150 nan 0.000 0.487 308 D N 0.574 120.808 120.400 -0.277 0.000 2.269 308 D HA 0.068 4.689 4.640 -0.033 0.000 0.208 308 D C -0.189 175.972 176.300 -0.231 0.000 0.963 308 D CA 2.028 55.838 54.000 -0.316 0.000 0.864 308 D CB -0.050 40.470 40.800 -0.467 0.000 0.936 308 D HN 0.666 nan 8.370 nan 0.000 0.505 309 Y N -1.900 118.418 120.300 0.031 0.000 2.656 309 Y HA 0.484 5.014 4.550 -0.033 0.000 0.334 309 Y C -1.202 174.760 175.900 0.104 0.000 1.179 309 Y CA -1.652 56.490 58.100 0.070 0.000 1.050 309 Y CB 0.763 39.278 38.460 0.093 0.000 1.308 309 Y HN -0.376 nan 8.280 nan 0.000 0.456 310 I N 2.293 123.076 120.570 0.356 0.000 2.355 310 I HA 0.481 4.631 4.170 -0.033 0.000 0.288 310 I C 0.547 176.829 176.117 0.275 0.000 0.999 310 I CA -0.722 60.723 61.300 0.242 0.000 1.163 310 I CB 1.057 39.122 38.000 0.108 0.000 1.316 310 I HN 0.935 nan 8.210 nan 0.000 0.454 311 G N 7.320 116.292 108.800 0.286 0.000 2.355 311 G HA2 0.488 4.428 3.960 -0.033 0.000 0.276 311 G HA3 0.488 4.428 3.960 -0.033 0.000 0.276 311 G C -0.280 174.632 174.900 0.021 0.000 1.198 311 G CA -0.256 44.898 45.100 0.090 0.000 0.876 311 G HN 0.387 nan 8.290 nan 0.000 0.478 312 I N 2.505 123.102 120.570 0.045 0.000 2.389 312 I HA 0.227 4.377 4.170 -0.033 0.000 0.288 312 I C -0.742 175.395 176.117 0.034 0.000 0.999 312 I CA -1.284 60.070 61.300 0.090 0.000 1.129 312 I CB 1.597 39.713 38.000 0.192 0.000 1.288 312 I HN 0.299 nan 8.210 nan 0.000 0.444 313 N N 5.889 124.600 118.700 0.018 0.000 2.426 313 N HA 0.244 4.964 4.740 -0.033 0.000 0.257 313 N C -0.322 175.192 175.510 0.007 0.000 1.002 313 N CA -0.239 52.782 53.050 -0.048 0.000 0.942 313 N CB 1.389 39.841 38.487 -0.059 0.000 1.112 313 N HN 0.417 nan 8.380 nan 0.000 0.499 314 Q N 2.395 122.141 119.800 -0.090 0.000 2.330 314 Q HA 0.295 4.615 4.340 -0.033 0.000 0.269 314 Q C -0.796 175.168 176.000 -0.059 0.000 1.022 314 Q CA -0.350 55.468 55.803 0.023 0.000 0.796 314 Q CB 1.237 30.038 28.738 0.105 0.000 1.271 314 Q HN 0.651 nan 8.270 nan 0.000 0.450 315 Y N 0.711 121.196 120.300 0.309 0.000 2.723 315 Y HA 0.218 4.748 4.550 -0.033 0.000 0.272 315 Y C 1.004 177.169 175.900 0.441 0.000 1.142 315 Y CA 0.193 58.546 58.100 0.421 0.000 1.217 315 Y CB 1.571 40.364 38.460 0.555 0.000 1.391 315 Y HN 0.543 nan 8.280 nan 0.000 0.479 316 T N -0.694 114.147 114.554 0.479 0.000 2.645 316 T HA 0.828 5.158 4.350 -0.033 0.000 0.300 316 T C -1.904 172.851 174.700 0.092 0.000 1.210 316 T CA -0.084 62.222 62.100 0.343 0.000 1.034 316 T CB 1.324 70.483 68.868 0.485 0.000 1.537 316 T HN 0.134 nan 8.240 nan 0.000 0.492 317 A N 0.695 123.513 122.820 -0.004 0.000 2.587 317 A HA 0.836 5.136 4.320 -0.033 0.000 0.293 317 A C -1.106 176.376 177.584 -0.171 0.000 1.087 317 A CA -0.551 51.372 52.037 -0.191 0.000 0.692 317 A CB 1.760 20.505 19.000 -0.426 0.000 1.291 317 A HN 0.797 nan 8.150 nan 0.000 0.407 318 S N -0.535 115.003 115.700 -0.270 0.000 2.569 318 S HA 0.680 5.130 4.470 -0.033 0.000 0.280 318 S C -1.492 172.893 174.600 -0.359 0.000 1.111 318 S CA -0.373 57.637 58.200 -0.316 0.000 0.887 318 S CB 0.865 64.017 63.200 -0.081 0.000 1.095 318 S HN 0.486 nan 8.310 nan 0.000 0.476 319 Y N 1.499 121.672 120.300 -0.212 0.000 2.304 319 Y HA 0.512 5.043 4.550 -0.033 0.000 0.327 319 Y C 0.536 176.326 175.900 -0.183 0.000 1.209 319 Y CA -0.440 57.588 58.100 -0.120 0.000 1.299 319 Y CB 0.564 38.975 38.460 -0.082 0.000 1.249 319 Y HN 0.299 nan 8.280 nan 0.000 0.519 320 M N 2.898 122.522 119.600 0.041 0.000 2.321 320 M HA 0.337 4.797 4.480 -0.033 0.000 0.315 320 M C -0.844 175.423 176.300 -0.055 0.000 1.052 320 M CA -0.927 54.319 55.300 -0.090 0.000 0.936 320 M CB 2.015 34.531 32.600 -0.140 0.000 1.639 320 M HN 0.610 nan 8.290 nan 0.000 0.433 321 K N 0.903 121.255 120.400 -0.080 0.000 2.270 321 K HA 0.805 5.105 4.320 -0.033 0.000 0.255 321 K C -0.435 176.126 176.600 -0.066 0.000 0.936 321 K CA -0.417 55.837 56.287 -0.055 0.000 0.809 321 K CB 2.030 34.505 32.500 -0.041 0.000 1.131 321 K HN 0.881 nan 8.250 nan 0.000 0.427 322 G N 1.900 110.670 108.800 -0.050 0.000 2.630 322 G HA2 0.465 4.405 3.960 -0.033 0.000 0.296 322 G HA3 0.465 4.405 3.960 -0.033 0.000 0.296 322 G C -1.413 173.467 174.900 -0.034 0.000 1.285 322 G CA -0.475 44.595 45.100 -0.049 0.000 0.958 322 G HN 0.569 nan 8.290 nan 0.000 0.479 323 Q N -0.569 119.212 119.800 -0.032 0.000 3.022 323 Q HA 0.426 4.746 4.340 -0.033 0.000 0.313 323 Q C -0.792 175.195 176.000 -0.021 0.000 1.018 323 Q CA -1.006 54.782 55.803 -0.024 0.000 0.799 323 Q CB 0.483 29.207 28.738 -0.022 0.000 1.498 323 Q HN 0.437 nan 8.270 nan 0.000 0.494 324 Q N 0.765 120.555 119.800 -0.017 0.000 2.330 324 Q HA 0.222 4.542 4.340 -0.033 0.000 0.279 324 Q C -0.414 175.576 176.000 -0.016 0.000 1.024 324 Q CA 0.106 55.901 55.803 -0.014 0.000 0.900 324 Q CB 0.357 29.088 28.738 -0.011 0.000 1.221 324 Q HN 0.588 nan 8.270 nan 0.000 0.396 325 L N 5.175 126.390 121.223 -0.014 0.000 2.453 325 L HA 0.143 4.463 4.340 -0.033 0.000 0.272 325 L C 0.540 177.402 176.870 -0.013 0.000 1.182 325 L CA 0.314 55.146 54.840 -0.014 0.000 0.858 325 L CB 0.207 42.262 42.059 -0.008 0.000 1.120 325 L HN 0.570 nan 8.230 nan 0.000 0.474 326 M N 1.800 121.390 119.600 -0.016 0.000 2.572 326 M HA 0.463 4.924 4.480 -0.033 0.000 0.299 326 M C -0.876 175.416 176.300 -0.014 0.000 1.205 326 M CA -1.076 54.216 55.300 -0.014 0.000 0.876 326 M CB 1.908 34.499 32.600 -0.015 0.000 1.728 326 M HN 0.323 nan 8.290 nan 0.000 0.458 327 Q N 2.859 122.652 119.800 -0.012 0.000 2.311 327 Q HA 0.246 4.566 4.340 -0.033 0.000 0.272 327 Q C -1.328 174.664 176.000 -0.012 0.000 1.012 327 Q CA 0.825 56.621 55.803 -0.011 0.000 0.891 327 Q CB 0.678 29.410 28.738 -0.010 0.000 1.201 327 Q HN 0.717 nan 8.270 nan 0.000 0.391 328 Q N 1.160 120.953 119.800 -0.013 0.000 2.377 328 Q HA 0.457 4.778 4.340 -0.033 0.000 0.279 328 Q C -1.114 174.880 176.000 -0.010 0.000 1.049 328 Q CA -0.980 54.816 55.803 -0.013 0.000 0.825 328 Q CB 1.033 29.760 28.738 -0.019 0.000 1.401 328 Q HN 0.451 nan 8.270 nan 0.000 0.404 329 T N 3.909 118.459 114.554 -0.008 0.000 2.867 329 T HA 0.176 4.506 4.350 -0.033 0.000 0.297 329 T C -2.192 172.508 174.700 -0.001 0.000 0.989 329 T CA -0.340 61.757 62.100 -0.004 0.000 1.159 329 T CB -0.073 68.793 68.868 -0.003 0.000 0.928 329 T HN 0.397 nan 8.240 nan 0.000 0.538 330 P HA 0.147 nan 4.420 nan 0.000 0.268 330 P C 0.795 178.109 177.300 0.023 0.000 1.204 330 P CA -0.147 62.965 63.100 0.020 0.000 0.768 330 P CB 0.635 32.352 31.700 0.029 0.000 0.842 331 T N -1.629 112.940 114.554 0.024 0.000 3.115 331 T HA 0.255 4.585 4.350 -0.033 0.000 0.256 331 T C 0.463 175.187 174.700 0.039 0.000 0.970 331 T CA 0.390 62.502 62.100 0.021 0.000 1.010 331 T CB -0.075 68.793 68.868 -0.001 0.000 1.151 331 T HN 0.511 nan 8.240 nan 0.000 0.479 332 S N -0.514 115.211 115.700 0.042 0.000 2.565 332 S HA 0.457 4.907 4.470 -0.033 0.000 0.269 332 S C 0.221 174.885 174.600 0.108 0.000 1.153 332 S CA -0.475 57.767 58.200 0.070 0.000 0.835 332 S CB 0.983 64.194 63.200 0.018 0.000 1.122 332 S HN 0.213 nan 8.310 nan 0.000 0.462 333 Y N 2.532 122.840 120.300 0.014 0.000 2.114 333 Y HA -0.152 4.378 4.550 -0.033 0.000 0.282 333 Y C 2.266 178.163 175.900 -0.006 0.000 1.165 333 Y CA 2.656 60.760 58.100 0.007 0.000 1.148 333 Y CB -0.901 37.413 38.460 -0.243 0.000 0.972 333 Y HN 0.695 nan 8.280 nan 0.000 0.504 334 S N 0.447 115.924 115.700 -0.372 0.000 2.370 334 S HA -0.204 4.246 4.470 -0.033 0.000 0.226 334 S C 2.223 176.392 174.600 -0.718 0.000 1.033 334 S CA 1.253 58.980 58.200 -0.788 0.000 1.011 334 S CB -0.852 62.073 63.200 -0.458 0.000 0.852 334 S HN 0.679 nan 8.310 nan 0.000 0.457 335 A N 1.449 124.060 122.820 -0.347 0.000 2.066 335 A HA -0.066 4.235 4.320 -0.033 0.000 0.218 335 A C 1.635 179.092 177.584 -0.211 0.000 1.157 335 A CA 1.115 53.009 52.037 -0.238 0.000 0.670 335 A CB -0.408 18.518 19.000 -0.125 0.000 0.804 335 A HN 0.294 nan 8.150 nan 0.000 0.453 336 D N -0.775 119.514 120.400 -0.185 0.000 2.263 336 D HA -0.159 4.461 4.640 -0.033 0.000 0.208 336 D C 1.299 177.346 176.300 -0.421 0.000 0.971 336 D CA 0.871 54.775 54.000 -0.159 0.000 0.867 336 D CB -0.257 40.574 40.800 0.050 0.000 0.929 336 D HN 0.712 nan 8.370 nan 0.000 0.492 337 W N 0.950 121.658 121.300 -0.987 0.000 2.425 337 W HA 0.041 4.682 4.660 -0.033 0.000 0.277 337 W C 0.767 176.960 176.519 -0.544 0.000 1.231 337 W CA 0.040 56.712 57.345 -1.122 0.000 1.248 337 W CB -0.877 28.050 29.460 -0.888 0.000 1.117 337 W HN 0.080 nan 8.180 nan 0.000 0.568 338 Q N -0.444 119.261 119.800 -0.158 0.000 2.452 338 Q HA -0.147 4.174 4.340 -0.033 0.000 0.318 338 Q C -0.319 175.623 176.000 -0.096 0.000 1.386 338 Q CA 0.741 56.478 55.803 -0.109 0.000 0.872 338 Q CB -2.258 26.430 28.738 -0.083 0.000 1.151 338 Q HN 0.231 nan 8.270 nan 0.000 0.417 339 V N -3.970 115.877 119.914 -0.112 0.000 3.074 339 V HA 0.868 4.968 4.120 -0.033 0.000 0.314 339 V C 0.014 176.028 176.094 -0.132 0.000 1.117 339 V CA -0.721 61.496 62.300 -0.139 0.000 1.014 339 V CB 2.640 34.341 31.823 -0.204 0.000 1.057 339 V HN 0.110 nan 8.190 nan 0.000 0.438 340 T N 1.955 116.431 114.554 -0.129 0.000 2.809 340 T HA 0.602 4.933 4.350 -0.033 0.000 0.284 340 T C -1.020 173.626 174.700 -0.089 0.000 0.992 340 T CA -0.032 62.041 62.100 -0.044 0.000 0.957 340 T CB 0.736 69.597 68.868 -0.013 0.000 0.942 340 T HN 0.583 nan 8.240 nan 0.000 0.439 341 Y N 1.732 121.997 120.300 -0.059 0.000 2.411 341 Y HA 0.462 4.992 4.550 -0.033 0.000 0.333 341 Y C 0.431 176.215 175.900 -0.193 0.000 1.186 341 Y CA -0.436 57.575 58.100 -0.148 0.000 1.381 341 Y CB 0.604 39.028 38.460 -0.060 0.000 1.273 341 Y HN 0.283 nan 8.280 nan 0.000 0.546 342 V N 4.243 124.011 119.914 -0.244 0.000 2.686 342 V HA 0.235 4.335 4.120 -0.033 0.000 0.306 342 V C -0.705 175.182 176.094 -0.346 0.000 1.065 342 V CA -0.941 61.276 62.300 -0.138 0.000 0.894 342 V CB 1.633 33.450 31.823 -0.010 0.000 1.004 342 V HN 0.641 nan 8.190 nan 0.000 0.424 343 F N 2.383 122.424 119.950 0.151 0.000 2.668 343 F HA 0.731 5.238 4.527 -0.033 0.000 0.301 343 F C 0.816 176.730 175.800 0.190 0.000 1.106 343 F CA 0.097 58.130 58.000 0.056 0.000 1.289 343 F CB 0.813 39.687 39.000 -0.209 0.000 1.006 343 F HN 0.545 nan 8.300 nan 0.000 0.535 344 A N 0.723 123.733 122.820 0.317 0.000 2.515 344 A HA 0.726 5.026 4.320 -0.033 0.000 0.298 344 A C -1.132 176.436 177.584 -0.026 0.000 1.059 344 A CA -0.753 51.420 52.037 0.227 0.000 0.698 344 A CB 1.921 21.018 19.000 0.162 0.000 1.289 344 A HN 0.065 nan 8.150 nan 0.000 0.404 345 K N 1.467 121.796 120.400 -0.118 0.000 2.468 345 K HA 0.412 4.712 4.320 -0.033 0.000 0.252 345 K C -0.616 175.916 176.600 -0.113 0.000 0.932 345 K CA -0.537 55.555 56.287 -0.325 0.000 0.794 345 K CB 0.806 32.854 32.500 -0.752 0.000 1.241 345 K HN 0.716 nan 8.250 nan 0.000 0.428 346 N N 2.291 120.934 118.700 -0.094 0.000 2.708 346 N HA -0.218 4.503 4.740 -0.033 0.000 0.249 346 N C 0.475 175.984 175.510 -0.001 0.000 1.097 346 N CA 1.576 54.603 53.050 -0.038 0.000 0.710 346 N CB -1.317 37.151 38.487 -0.031 0.000 1.032 346 N HN 1.101 nan 8.380 nan 0.000 0.551 347 G N -1.656 107.150 108.800 0.009 0.000 2.162 347 G HA2 -0.341 3.600 3.960 -0.033 0.000 0.260 347 G HA3 -0.341 3.600 3.960 -0.033 0.000 0.260 347 G C -0.111 174.828 174.900 0.065 0.000 0.976 347 G CA 0.807 45.929 45.100 0.037 0.000 0.655 347 G HN 0.378 nan 8.290 nan 0.000 0.533 348 K N 0.808 121.256 120.400 0.081 0.000 2.244 348 K HA 0.498 4.798 4.320 -0.033 0.000 0.260 348 K C -2.615 174.096 176.600 0.185 0.000 0.951 348 K CA -2.045 54.316 56.287 0.123 0.000 0.826 348 K CB 2.251 34.824 32.500 0.122 0.000 1.108 348 K HN 0.008 nan 8.250 nan 0.000 0.433 349 P HA 0.143 nan 4.420 nan 0.000 0.269 349 P C 1.013 178.503 177.300 0.317 0.000 1.209 349 P CA -0.209 63.050 63.100 0.266 0.000 0.776 349 P CB 0.685 32.535 31.700 0.250 0.000 0.876 350 I N 0.265 121.048 120.570 0.356 0.000 2.361 350 I HA -0.050 4.100 4.170 -0.033 0.000 0.251 350 I C 0.794 177.067 176.117 0.259 0.000 1.133 350 I CA 1.595 63.085 61.300 0.317 0.000 1.413 350 I CB -0.231 37.793 38.000 0.040 0.000 1.073 350 I HN 0.523 nan 8.210 nan 0.000 0.424 351 G N -0.142 108.835 108.800 0.294 0.000 2.466 351 G HA2 0.359 4.299 3.960 -0.033 0.000 0.291 351 G HA3 0.359 4.299 3.960 -0.033 0.000 0.291 351 G C -3.065 172.004 174.900 0.282 0.000 1.460 351 G CA -0.717 44.534 45.100 0.252 0.000 0.791 351 G HN -0.122 nan 8.290 nan 0.000 0.505 352 P HA 0.298 nan 4.420 nan 0.000 0.276 352 P C -0.783 176.507 177.300 -0.016 0.000 1.244 352 P CA -0.137 63.014 63.100 0.084 0.000 0.801 352 P CB 1.209 32.941 31.700 0.054 0.000 1.006 353 Q N 0.109 119.806 119.800 -0.172 0.000 2.230 353 Q HA 0.560 4.881 4.340 -0.033 0.000 0.253 353 Q C 0.364 176.204 176.000 -0.268 0.000 0.919 353 Q CA -0.760 54.819 55.803 -0.373 0.000 0.908 353 Q CB 1.576 29.989 28.738 -0.541 0.000 1.245 353 Q HN 0.540 nan 8.270 nan 0.000 0.437 354 A N 1.555 124.185 122.820 -0.318 0.000 2.372 354 A HA 0.010 4.310 4.320 -0.033 0.000 0.271 354 A C 0.909 178.277 177.584 -0.359 0.000 1.470 354 A CA 0.386 52.229 52.037 -0.324 0.000 0.827 354 A CB -0.142 18.610 19.000 -0.413 0.000 1.405 354 A HN 0.951 nan 8.150 nan 0.000 0.536 355 N N -0.547 117.931 118.700 -0.369 0.000 2.120 355 N HA -0.084 4.637 4.740 -0.033 0.000 0.188 355 N C 0.438 175.732 175.510 -0.359 0.000 1.024 355 N CA 1.530 54.394 53.050 -0.310 0.000 0.852 355 N CB -0.233 38.094 38.487 -0.268 0.000 1.003 355 N HN 0.413 nan 8.380 nan 0.000 0.424 356 S N 0.838 116.226 115.700 -0.520 0.000 2.510 356 S HA 0.079 4.529 4.470 -0.033 0.000 0.279 356 S C 0.774 174.944 174.600 -0.718 0.000 1.284 356 S CA -0.642 57.171 58.200 -0.646 0.000 1.059 356 S CB 0.774 63.331 63.200 -1.071 0.000 0.901 356 S HN 0.350 nan 8.310 nan 0.000 0.491 357 N N 2.958 121.390 118.700 -0.446 0.000 2.205 357 N HA -0.113 4.607 4.740 -0.033 0.000 0.186 357 N C 1.573 176.868 175.510 -0.358 0.000 1.015 357 N CA 1.073 53.914 53.050 -0.349 0.000 0.862 357 N CB -0.131 38.270 38.487 -0.144 0.000 0.986 357 N HN 0.894 nan 8.380 nan 0.000 0.429 358 W N 0.050 121.265 121.300 -0.142 0.000 2.800 358 W HA 0.230 4.870 4.660 -0.034 0.000 0.249 358 W C 0.066 176.607 176.519 0.036 0.000 1.294 358 W CA -0.377 56.952 57.345 -0.027 0.000 1.402 358 W CB -0.584 28.887 29.460 0.018 0.000 1.126 358 W HN -0.086 nan 8.180 nan 0.000 0.652 359 L N 2.512 123.380 121.223 -0.592 0.000 2.352 359 L HA 0.311 4.631 4.340 -0.033 0.000 0.272 359 L C -1.026 175.687 176.870 -0.261 0.000 1.109 359 L CA -0.859 53.711 54.840 -0.451 0.000 0.952 359 L CB -0.096 41.372 42.059 -0.986 0.000 1.314 359 L HN -0.240 nan 8.230 nan 0.000 0.427 360 Y N 3.791 124.113 120.300 0.036 0.000 2.316 360 Y HA 0.253 4.784 4.550 -0.032 0.000 0.331 360 Y C 0.610 176.588 175.900 0.130 0.000 1.083 360 Y CA -0.352 57.784 58.100 0.061 0.000 1.206 360 Y CB 0.904 39.429 38.460 0.109 0.000 1.195 360 Y HN 0.339 nan 8.280 nan 0.000 0.497 361 I N 4.872 125.582 120.570 0.233 0.000 2.389 361 I HA 0.126 4.277 4.170 -0.033 0.000 0.295 361 I C -0.684 175.509 176.117 0.126 0.000 1.117 361 I CA -0.076 61.388 61.300 0.272 0.000 1.317 361 I CB -0.144 37.988 38.000 0.219 0.000 1.431 361 I HN 0.282 nan 8.210 nan 0.000 0.521 362 V N 8.372 128.301 119.914 0.025 0.000 2.465 362 V HA 0.170 4.271 4.120 -0.033 0.000 0.263 362 V C -1.823 173.802 176.094 -0.782 0.000 0.981 362 V CA -0.889 61.168 62.300 -0.406 0.000 0.838 362 V CB 1.133 32.611 31.823 -0.575 0.000 1.068 362 V HN 0.507 nan 8.190 nan 0.000 0.458 363 P HA -0.132 nan 4.420 nan 0.000 0.216 363 P C 1.688 178.569 177.300 -0.699 0.000 1.150 363 P CA 1.425 63.752 63.100 -1.288 0.000 0.837 363 P CB 0.065 31.352 31.700 -0.687 0.000 0.786 364 W N -0.706 120.382 121.300 -0.353 0.000 2.538 364 W HA 0.083 4.724 4.660 -0.032 0.000 0.254 364 W C 1.436 177.814 176.519 -0.236 0.000 1.249 364 W CA 0.620 57.831 57.345 -0.223 0.000 1.253 364 W CB -2.138 27.235 29.460 -0.146 0.000 1.130 364 W HN -0.097 nan 8.180 nan 0.000 0.618 365 G N 1.964 110.414 108.800 -0.584 0.000 2.432 365 G HA2 -0.315 3.625 3.960 -0.033 0.000 0.219 365 G HA3 -0.315 3.625 3.960 -0.033 0.000 0.219 365 G C 1.408 176.113 174.900 -0.325 0.000 1.135 365 G CA 1.470 46.295 45.100 -0.459 0.000 0.767 365 G HN 0.233 nan 8.290 nan 0.000 0.550 366 M N -0.313 119.131 119.600 -0.259 0.000 2.086 366 M HA -0.001 4.459 4.480 -0.033 0.000 0.261 366 M C 2.244 178.492 176.300 -0.087 0.000 1.067 366 M CA 1.361 56.607 55.300 -0.090 0.000 1.116 366 M CB -0.721 31.873 32.600 -0.010 0.000 1.348 366 M HN 0.307 nan 8.290 nan 0.000 0.407 367 Y N 0.256 120.449 120.300 -0.178 0.000 2.145 367 Y HA -0.016 4.515 4.550 -0.033 0.000 0.286 367 Y C 2.065 177.791 175.900 -0.290 0.000 1.145 367 Y CA 2.080 60.091 58.100 -0.148 0.000 1.148 367 Y CB -0.998 37.404 38.460 -0.096 0.000 0.981 367 Y HN 0.290 nan 8.280 nan 0.000 0.507 368 G N -0.393 108.100 108.800 -0.512 0.000 2.491 368 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.218 368 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.218 368 G C 1.734 175.893 174.900 -1.236 0.000 1.180 368 G CA 1.388 45.675 45.100 -1.355 0.000 0.774 368 G HN 0.551 nan 8.290 nan 0.000 0.562 369 C N -0.433 118.441 119.300 -0.711 0.000 2.453 369 C HA 0.040 4.481 4.460 -0.033 0.000 0.277 369 C C 3.131 178.207 174.990 0.143 0.000 1.262 369 C CA 0.752 59.653 59.018 -0.194 0.000 1.718 369 C CB -0.883 26.644 27.740 -0.355 0.000 2.031 369 C HN 0.287 nan 8.230 nan 0.000 0.480 370 V N 1.533 121.428 119.914 -0.031 0.000 2.307 370 V HA -0.186 3.914 4.120 -0.033 0.000 0.245 370 V C 2.280 178.354 176.094 -0.033 0.000 1.045 370 V CA 2.387 64.711 62.300 0.040 0.000 1.024 370 V CB -0.923 30.916 31.823 0.026 0.000 0.651 370 V HN 0.578 nan 8.190 nan 0.000 0.449 371 N N -0.291 118.233 118.700 -0.294 0.000 2.149 371 N HA -0.265 4.455 4.740 -0.033 0.000 0.188 371 N C 1.810 177.310 175.510 -0.017 0.000 1.019 371 N CA 2.026 54.899 53.050 -0.294 0.000 0.857 371 N CB -0.376 37.694 38.487 -0.695 0.000 0.997 371 N HN 0.613 nan 8.380 nan 0.000 0.426 372 Y N 0.524 120.814 120.300 -0.017 0.000 2.184 372 Y HA 0.046 4.576 4.550 -0.033 0.000 0.290 372 Y C 1.957 178.010 175.900 0.253 0.000 1.129 372 Y CA 1.403 59.629 58.100 0.211 0.000 1.144 372 Y CB -0.324 38.453 38.460 0.528 0.000 0.995 372 Y HN 0.097 nan 8.280 nan 0.000 0.513 373 I N 0.795 121.567 120.570 0.337 0.000 2.264 373 I HA -0.332 3.819 4.170 -0.033 0.000 0.248 373 I C 2.601 178.797 176.117 0.131 0.000 1.111 373 I CA 1.880 63.340 61.300 0.267 0.000 1.382 373 I CB -0.473 37.728 38.000 0.335 0.000 1.060 373 I HN 0.217 nan 8.210 nan 0.000 0.418 374 K N 0.631 121.083 120.400 0.087 0.000 2.026 374 K HA -0.224 4.076 4.320 -0.033 0.000 0.208 374 K C 2.140 178.743 176.600 0.005 0.000 1.048 374 K CA 1.421 57.740 56.287 0.054 0.000 0.929 374 K CB 0.022 32.543 32.500 0.034 0.000 0.713 374 K HN 0.286 nan 8.250 nan 0.000 0.439 375 Q N 0.239 120.014 119.800 -0.041 0.000 2.187 375 Q HA -0.103 4.217 4.340 -0.033 0.000 0.199 375 Q C 1.870 177.769 176.000 -0.170 0.000 0.957 375 Q CA 1.149 56.910 55.803 -0.072 0.000 0.857 375 Q CB 0.122 28.838 28.738 -0.037 0.000 0.929 375 Q HN 0.310 nan 8.270 nan 0.000 0.453 376 K N -0.475 119.719 120.400 -0.342 0.000 2.166 376 K HA -0.039 4.262 4.320 -0.033 0.000 0.201 376 K C 0.537 176.773 176.600 -0.607 0.000 1.052 376 K CA 0.649 56.578 56.287 -0.597 0.000 0.969 376 K CB 0.310 32.140 32.500 -1.117 0.000 0.761 376 K HN 0.016 nan 8.250 nan 0.000 0.459 377 Y N -0.244 119.977 120.300 -0.131 0.000 2.681 377 Y HA 0.316 4.846 4.550 -0.032 0.000 0.267 377 Y C 0.636 176.513 175.900 -0.038 0.000 1.166 377 Y CA -0.178 57.877 58.100 -0.076 0.000 1.209 377 Y CB 1.259 39.679 38.460 -0.066 0.000 1.161 377 Y HN 0.244 nan 8.280 nan 0.000 0.534 378 G N 1.321 110.151 108.800 0.049 0.000 2.198 378 G HA2 -0.375 3.565 3.960 -0.033 0.000 0.257 378 G HA3 -0.375 3.565 3.960 -0.033 0.000 0.257 378 G C 0.252 175.191 174.900 0.065 0.000 1.042 378 G CA 0.259 45.386 45.100 0.046 0.000 0.791 378 G HN 0.490 nan 8.290 nan 0.000 0.502 379 N N -1.183 117.563 118.700 0.077 0.000 2.708 379 N HA -0.121 4.600 4.740 -0.033 0.000 0.255 379 N C -1.231 174.336 175.510 0.094 0.000 1.046 379 N CA 1.215 54.315 53.050 0.083 0.000 0.715 379 N CB -0.359 38.168 38.487 0.066 0.000 0.895 379 N HN 0.637 nan 8.380 nan 0.000 0.545 380 P HA 0.094 nan 4.420 nan 0.000 0.272 380 P C -0.309 177.064 177.300 0.122 0.000 1.230 380 P CA -0.022 63.139 63.100 0.101 0.000 0.788 380 P CB 0.444 32.196 31.700 0.087 0.000 0.949 381 T N 1.045 115.680 114.554 0.135 0.000 2.817 381 T HA 0.217 4.548 4.350 -0.033 0.000 0.295 381 T C 0.297 175.112 174.700 0.191 0.000 0.958 381 T CA 0.041 62.240 62.100 0.166 0.000 1.157 381 T CB -0.088 68.899 68.868 0.197 0.000 0.898 381 T HN 0.101 nan 8.240 nan 0.000 0.536 382 V N 4.515 124.534 119.914 0.174 0.000 2.628 382 V HA 0.548 4.648 4.120 -0.033 0.000 0.306 382 V C -0.174 176.008 176.094 0.147 0.000 1.045 382 V CA -0.703 61.703 62.300 0.177 0.000 0.905 382 V CB 2.216 34.145 31.823 0.178 0.000 0.997 382 V HN 0.645 nan 8.190 nan 0.000 0.436 383 V N 4.999 124.994 119.914 0.135 0.000 2.531 383 V HA 0.438 4.538 4.120 -0.033 0.000 0.301 383 V C -0.295 175.857 176.094 0.098 0.000 1.034 383 V CA -0.659 61.688 62.300 0.078 0.000 0.865 383 V CB 1.933 33.783 31.823 0.045 0.000 0.995 383 V HN 0.590 nan 8.190 nan 0.000 0.424 384 I N 5.009 125.658 120.570 0.132 0.000 2.406 384 I HA 0.111 4.262 4.170 -0.033 0.000 0.293 384 I C 1.540 177.664 176.117 0.011 0.000 1.101 384 I CA 0.507 61.877 61.300 0.116 0.000 1.334 384 I CB 0.674 38.840 38.000 0.276 0.000 1.421 384 I HN 0.833 nan 8.210 nan 0.000 0.513 385 T N 1.811 116.312 114.554 -0.088 0.000 3.060 385 T HA 0.213 4.543 4.350 -0.033 0.000 0.249 385 T C 0.539 175.137 174.700 -0.170 0.000 1.079 385 T CA -0.109 61.849 62.100 -0.235 0.000 1.013 385 T CB 0.619 69.200 68.868 -0.479 0.000 0.975 385 T HN 0.609 nan 8.240 nan 0.000 0.518 386 E N 0.665 120.785 120.200 -0.134 0.000 2.397 386 E HA 0.330 4.661 4.350 -0.033 0.000 0.293 386 E C -1.965 174.505 176.600 -0.215 0.000 0.930 386 E CA -0.601 55.751 56.400 -0.080 0.000 0.793 386 E CB 1.426 31.056 29.700 -0.116 0.000 1.259 386 E HN 0.288 nan 8.360 nan 0.000 0.406 387 N N 2.995 121.654 118.700 -0.068 0.000 2.516 387 N HA 0.586 5.307 4.740 -0.033 0.000 0.268 387 N C -1.157 174.567 175.510 0.357 0.000 1.096 387 N CA 0.017 53.053 53.050 -0.024 0.000 0.954 387 N CB 2.046 40.659 38.487 0.211 0.000 1.676 387 N HN 0.667 nan 8.380 nan 0.000 0.490 388 G N 1.148 110.125 108.800 0.296 0.000 2.317 388 G HA2 0.458 4.398 3.960 -0.033 0.000 0.293 388 G HA3 0.458 4.398 3.960 -0.033 0.000 0.293 388 G C -1.719 172.983 174.900 -0.330 0.000 1.287 388 G CA -0.528 44.595 45.100 0.039 0.000 0.850 388 G HN 0.715 nan 8.290 nan 0.000 0.515 389 M N -0.783 118.541 119.600 -0.460 0.000 2.644 389 M HA 0.733 5.193 4.480 -0.033 0.000 0.273 389 M C -2.080 173.776 176.300 -0.739 0.000 1.253 389 M CA -1.025 53.889 55.300 -0.642 0.000 0.852 389 M CB 2.554 34.517 32.600 -1.063 0.000 1.708 389 M HN 0.576 nan 8.290 nan 0.000 0.471 390 D N 0.426 120.211 120.400 -1.024 0.000 2.342 390 D HA 0.462 5.083 4.640 -0.033 0.000 0.243 390 D C -1.234 174.790 176.300 -0.460 0.000 1.019 390 D CA -0.429 52.984 54.000 -0.978 0.000 0.864 390 D CB 1.474 41.373 40.800 -1.501 0.000 1.315 390 D HN 0.813 nan 8.370 nan 0.000 0.468 391 Q N 0.373 120.036 119.800 -0.228 0.000 2.221 391 Q HA 0.436 4.756 4.340 -0.033 0.000 0.242 391 Q C -2.072 173.929 176.000 0.002 0.000 0.940 391 Q CA -1.670 54.104 55.803 -0.048 0.000 0.896 391 Q CB 1.615 30.452 28.738 0.164 0.000 1.226 391 Q HN 0.383 nan 8.270 nan 0.000 0.463 392 P HA 0.140 nan 4.420 nan 0.000 0.279 392 P C -1.190 176.212 177.300 0.170 0.000 1.276 392 P CA -0.284 62.835 63.100 0.032 0.000 0.801 392 P CB 0.572 32.255 31.700 -0.027 0.000 1.127 393 A N 0.723 123.627 122.820 0.139 0.000 2.346 393 A HA 0.236 4.537 4.320 -0.033 0.000 0.252 393 A C 0.734 178.431 177.584 0.189 0.000 1.089 393 A CA 0.077 52.238 52.037 0.207 0.000 0.797 393 A CB -1.059 18.020 19.000 0.131 0.000 1.047 393 A HN 0.715 nan 8.150 nan 0.000 0.494 394 N N -2.205 116.641 118.700 0.242 0.000 2.878 394 N HA -0.136 4.584 4.740 -0.033 0.000 0.247 394 N C -0.299 175.244 175.510 0.055 0.000 1.021 394 N CA 1.305 54.443 53.050 0.145 0.000 0.873 394 N CB -1.882 36.650 38.487 0.076 0.000 1.128 394 N HN 0.599 nan 8.380 nan 0.000 0.571 395 L N 0.600 121.792 121.223 -0.052 0.000 2.468 395 L HA 0.337 4.657 4.340 -0.033 0.000 0.254 395 L C 1.443 178.195 176.870 -0.197 0.000 1.171 395 L CA -0.476 54.143 54.840 -0.369 0.000 0.809 395 L CB 0.520 41.961 42.059 -1.030 0.000 1.155 395 L HN 0.220 nan 8.230 nan 0.000 0.473 396 S N -0.062 115.509 115.700 -0.215 0.000 2.614 396 S HA 0.188 4.638 4.470 -0.033 0.000 0.265 396 S C 0.944 175.466 174.600 -0.131 0.000 1.303 396 S CA -0.571 57.570 58.200 -0.099 0.000 1.000 396 S CB 1.319 64.459 63.200 -0.101 0.000 0.935 396 S HN 0.696 nan 8.310 nan 0.000 0.551 397 R N 0.604 121.039 120.500 -0.109 0.000 2.094 397 R HA -0.186 4.134 4.340 -0.033 0.000 0.239 397 R C 1.072 177.185 176.300 -0.311 0.000 1.137 397 R CA 2.390 58.286 56.100 -0.340 0.000 0.943 397 R CB -0.754 29.373 30.300 -0.287 0.000 0.850 397 R HN 0.774 nan 8.270 nan 0.000 0.433 398 D N 0.138 120.421 120.400 -0.194 0.000 2.144 398 D HA -0.155 4.465 4.640 -0.033 0.000 0.199 398 D C 2.013 178.234 176.300 -0.132 0.000 0.984 398 D CA 1.150 55.066 54.000 -0.138 0.000 0.834 398 D CB -0.195 40.549 40.800 -0.094 0.000 0.955 398 D HN 0.444 nan 8.370 nan 0.000 0.465 399 Q N -0.759 118.927 119.800 -0.190 0.000 2.124 399 Q HA -0.149 4.171 4.340 -0.033 0.000 0.202 399 Q C 1.979 177.830 176.000 -0.249 0.000 0.977 399 Q CA 0.951 56.618 55.803 -0.227 0.000 0.850 399 Q CB -0.152 28.398 28.738 -0.313 0.000 0.901 399 Q HN 0.483 nan 8.270 nan 0.000 0.429 400 Y N 0.381 120.571 120.300 -0.182 0.000 2.224 400 Y HA -0.203 4.328 4.550 -0.032 0.000 0.289 400 Y C 2.034 177.885 175.900 -0.081 0.000 1.146 400 Y CA 0.764 58.768 58.100 -0.159 0.000 1.182 400 Y CB 0.042 38.297 38.460 -0.342 0.000 0.983 400 Y HN 0.085 nan 8.280 nan 0.000 0.524 401 L N -0.464 120.777 121.223 0.030 0.000 2.217 401 L HA -0.091 4.229 4.340 -0.033 0.000 0.211 401 L C 0.880 177.825 176.870 0.125 0.000 1.107 401 L CA 0.845 55.743 54.840 0.095 0.000 0.783 401 L CB -0.339 41.756 42.059 0.060 0.000 0.919 401 L HN 0.030 nan 8.230 nan 0.000 0.442 402 R N 2.054 122.593 120.500 0.066 0.000 4.496 402 R HA 0.017 4.337 4.340 -0.033 0.000 0.211 402 R C -0.277 176.076 176.300 0.087 0.000 1.738 402 R CA -0.188 55.959 56.100 0.079 0.000 1.528 402 R CB -0.468 29.849 30.300 0.028 0.000 1.414 402 R HN 0.231 nan 8.270 nan 0.000 0.812 403 D N 0.149 120.630 120.400 0.135 0.000 2.994 403 D HA -0.050 4.570 4.640 -0.033 0.000 0.240 403 D C 0.929 177.304 176.300 0.124 0.000 1.195 403 D CA -0.157 53.915 54.000 0.120 0.000 0.957 403 D CB 0.851 41.741 40.800 0.150 0.000 1.105 403 D HN 0.002 nan 8.370 nan 0.000 0.477 404 T N -0.144 114.478 114.554 0.113 0.000 2.759 404 T HA -0.202 4.128 4.350 -0.033 0.000 0.269 404 T C 1.558 176.326 174.700 0.113 0.000 1.042 404 T CA 2.092 64.266 62.100 0.124 0.000 1.140 404 T CB -0.189 68.743 68.868 0.107 0.000 0.864 404 T HN 0.329 nan 8.240 nan 0.000 0.455 405 T N 1.173 115.781 114.554 0.090 0.000 2.788 405 T HA -0.042 4.289 4.350 -0.033 0.000 0.268 405 T C 2.008 176.758 174.700 0.082 0.000 1.044 405 T CA 1.311 63.471 62.100 0.100 0.000 1.139 405 T CB -0.238 68.657 68.868 0.045 0.000 0.867 405 T HN 0.407 nan 8.240 nan 0.000 0.454 406 R N 0.710 121.232 120.500 0.037 0.000 2.092 406 R HA -0.043 4.277 4.340 -0.033 0.000 0.231 406 R C 2.294 178.617 176.300 0.038 0.000 1.119 406 R CA 0.921 57.019 56.100 -0.004 0.000 0.970 406 R CB -0.458 29.862 30.300 0.033 0.000 0.864 406 R HN 0.221 nan 8.270 nan 0.000 0.440 407 V N 0.563 120.485 119.914 0.012 0.000 2.287 407 V HA -0.315 3.785 4.120 -0.033 0.000 0.248 407 V C 2.318 178.233 176.094 -0.297 0.000 1.053 407 V CA 2.366 64.514 62.300 -0.252 0.000 1.027 407 V CB -0.843 30.894 31.823 -0.144 0.000 0.646 407 V HN 0.541 nan 8.190 nan 0.000 0.447 408 H N -1.394 117.586 119.070 -0.151 0.000 2.353 408 H HA -0.236 4.301 4.556 -0.033 0.000 0.300 408 H C 2.258 177.554 175.328 -0.055 0.000 1.090 408 H CA 1.889 57.884 56.048 -0.089 0.000 1.327 408 H CB -0.054 29.711 29.762 0.005 0.000 1.383 408 H HN 0.431 nan 8.280 nan 0.000 0.508 409 F N 0.585 120.440 119.950 -0.158 0.000 2.069 409 F HA -0.327 4.181 4.527 -0.032 0.000 0.298 409 F C 1.840 177.519 175.800 -0.202 0.000 1.113 409 F CA 1.654 59.514 58.000 -0.235 0.000 1.214 409 F CB -0.512 38.248 39.000 -0.401 0.000 0.978 409 F HN 0.147 nan 8.300 nan 0.000 0.474 410 Y N 0.337 120.673 120.300 0.061 0.000 2.200 410 Y HA -0.153 4.377 4.550 -0.033 0.000 0.290 410 Y C 2.728 178.438 175.900 -0.317 0.000 1.137 410 Y CA 1.787 59.820 58.100 -0.111 0.000 1.163 410 Y CB -0.963 37.261 38.460 -0.394 0.000 0.988 410 Y HN 0.034 nan 8.280 nan 0.000 0.518 411 R N -0.293 119.954 120.500 -0.421 0.000 2.073 411 R HA -0.158 4.162 4.340 -0.033 0.000 0.234 411 R C 2.270 178.607 176.300 0.062 0.000 1.134 411 R CA 1.878 57.895 56.100 -0.138 0.000 0.952 411 R CB -0.307 29.933 30.300 -0.100 0.000 0.850 411 R HN 0.209 nan 8.270 nan 0.000 0.433 412 S N -0.340 115.384 115.700 0.040 0.000 2.355 412 S HA -0.118 4.332 4.470 -0.033 0.000 0.222 412 S C 1.660 176.254 174.600 -0.010 0.000 1.031 412 S CA 1.137 59.346 58.200 0.015 0.000 0.993 412 S CB -0.379 62.770 63.200 -0.086 0.000 0.859 412 S HN 0.366 nan 8.310 nan 0.000 0.453 413 Y N 1.644 121.823 120.300 -0.203 0.000 2.200 413 Y HA 0.031 4.562 4.550 -0.032 0.000 0.290 413 Y C 2.082 178.005 175.900 0.038 0.000 1.137 413 Y CA 0.659 58.676 58.100 -0.138 0.000 1.163 413 Y CB -0.482 37.824 38.460 -0.257 0.000 0.988 413 Y HN 0.153 nan 8.280 nan 0.000 0.518 414 L N -1.191 120.178 121.223 0.242 0.000 2.141 414 L HA -0.208 4.113 4.340 -0.033 0.000 0.209 414 L C 2.220 179.244 176.870 0.258 0.000 1.094 414 L CA 1.463 56.453 54.840 0.250 0.000 0.763 414 L CB -0.689 41.536 42.059 0.277 0.000 0.908 414 L HN 0.190 nan 8.230 nan 0.000 0.437 415 T N -1.236 113.414 114.554 0.161 0.000 2.746 415 T HA -0.185 4.145 4.350 -0.033 0.000 0.267 415 T C 1.910 176.635 174.700 0.042 0.000 1.039 415 T CA 1.030 63.175 62.100 0.075 0.000 1.142 415 T CB -0.064 68.836 68.868 0.053 0.000 0.866 415 T HN 0.279 nan 8.240 nan 0.000 0.444 416 Q N 0.317 120.144 119.800 0.046 0.000 2.123 416 Q HA 0.078 4.398 4.340 -0.033 0.000 0.199 416 Q C 2.407 178.495 176.000 0.146 0.000 0.966 416 Q CA 0.716 56.552 55.803 0.055 0.000 0.845 416 Q CB -0.641 28.087 28.738 -0.016 0.000 0.907 416 Q HN 0.383 nan 8.270 nan 0.000 0.439 417 L N 1.707 123.030 121.223 0.167 0.000 2.017 417 L HA -0.179 4.142 4.340 -0.033 0.000 0.208 417 L C 2.356 179.327 176.870 0.168 0.000 1.073 417 L CA 1.967 56.938 54.840 0.218 0.000 0.745 417 L CB -0.554 41.686 42.059 0.302 0.000 0.894 417 L HN 0.086 nan 8.230 nan 0.000 0.432 418 K N -0.301 120.149 120.400 0.084 0.000 2.103 418 K HA -0.287 4.013 4.320 -0.033 0.000 0.207 418 K C 2.319 178.871 176.600 -0.079 0.000 1.048 418 K CA 1.942 58.120 56.287 -0.183 0.000 0.930 418 K CB -0.207 32.035 32.500 -0.431 0.000 0.716 418 K HN 0.395 nan 8.250 nan 0.000 0.444 419 K N 0.143 120.549 120.400 0.011 0.000 2.026 419 K HA -0.153 4.147 4.320 -0.033 0.000 0.208 419 K C 2.001 178.712 176.600 0.185 0.000 1.048 419 K CA 1.377 57.696 56.287 0.053 0.000 0.929 419 K CB -0.247 32.254 32.500 0.002 0.000 0.713 419 K HN 0.228 nan 8.250 nan 0.000 0.439 420 A N 1.372 124.365 122.820 0.288 0.000 1.902 420 A HA -0.126 4.174 4.320 -0.033 0.000 0.217 420 A C 2.115 179.762 177.584 0.106 0.000 1.181 420 A CA 1.538 53.690 52.037 0.191 0.000 0.623 420 A CB -0.575 18.444 19.000 0.032 0.000 0.818 420 A HN 0.377 nan 8.150 nan 0.000 0.443 421 I N -0.111 120.512 120.570 0.088 0.000 2.226 421 I HA -0.231 3.920 4.170 -0.033 0.000 0.245 421 I C 1.651 177.787 176.117 0.031 0.000 1.100 421 I CA 1.456 62.796 61.300 0.067 0.000 1.374 421 I CB -0.481 37.547 38.000 0.046 0.000 1.057 421 I HN 0.222 nan 8.210 nan 0.000 0.413 422 D N 0.800 121.198 120.400 -0.002 0.000 2.218 422 D HA -0.159 4.462 4.640 -0.033 0.000 0.204 422 D C 1.731 178.046 176.300 0.024 0.000 0.976 422 D CA 1.074 55.066 54.000 -0.013 0.000 0.853 422 D CB -0.157 40.615 40.800 -0.047 0.000 0.939 422 D HN 0.442 nan 8.370 nan 0.000 0.481 423 E N -0.816 119.420 120.200 0.060 0.000 2.489 423 E HA 0.237 4.567 4.350 -0.033 0.000 0.193 423 E C 1.027 177.663 176.600 0.061 0.000 1.057 423 E CA 0.237 56.681 56.400 0.073 0.000 0.866 423 E CB 0.514 30.291 29.700 0.129 0.000 0.916 423 E HN 0.273 nan 8.360 nan 0.000 0.500 424 G N 0.920 109.754 108.800 0.057 0.000 2.184 424 G HA2 -0.235 3.706 3.960 -0.033 0.000 0.206 424 G HA3 -0.235 3.706 3.960 -0.033 0.000 0.206 424 G C 0.358 175.298 174.900 0.067 0.000 0.995 424 G CA -0.210 44.924 45.100 0.057 0.000 0.651 424 G HN 0.401 nan 8.290 nan 0.000 0.511 425 A N 0.214 123.077 122.820 0.072 0.000 2.488 425 A HA 0.535 4.835 4.320 -0.033 0.000 0.249 425 A C 0.746 178.402 177.584 0.120 0.000 1.083 425 A CA 0.578 52.666 52.037 0.086 0.000 0.768 425 A CB 0.233 19.280 19.000 0.077 0.000 1.017 425 A HN 0.611 nan 8.150 nan 0.000 0.496 426 N N 2.593 121.368 118.700 0.124 0.000 3.254 426 N HA 0.183 4.904 4.740 -0.033 0.000 0.308 426 N C -0.790 174.824 175.510 0.174 0.000 1.281 426 N CA 0.024 53.159 53.050 0.141 0.000 1.212 426 N CB -0.407 38.153 38.487 0.121 0.000 1.478 426 N HN 0.282 nan 8.380 nan 0.000 0.548 427 V N 1.343 121.392 119.914 0.224 0.000 2.432 427 V HA 0.432 4.532 4.120 -0.033 0.000 0.275 427 V C 1.128 177.417 176.094 0.325 0.000 1.043 427 V CA -0.356 62.114 62.300 0.282 0.000 0.925 427 V CB 0.975 33.019 31.823 0.369 0.000 0.985 427 V HN 0.477 nan 8.190 nan 0.000 0.466 428 A N 3.636 126.511 122.820 0.091 0.000 2.252 428 A HA 0.736 5.037 4.320 -0.033 0.000 0.213 428 A C 0.924 178.098 177.584 -0.684 0.000 1.188 428 A CA 0.660 52.642 52.037 -0.093 0.000 0.863 428 A CB 0.269 19.254 19.000 -0.024 0.000 0.893 428 A HN 1.141 nan 8.150 nan 0.000 0.495 429 G N -2.128 106.127 108.800 -0.908 0.000 2.506 429 G HA2 0.456 4.396 3.960 -0.033 0.000 0.292 429 G HA3 0.456 4.396 3.960 -0.033 0.000 0.292 429 G C -1.976 172.546 174.900 -0.631 0.000 1.425 429 G CA -0.395 43.924 45.100 -1.302 0.000 0.788 429 G HN 0.540 nan 8.290 nan 0.000 0.490 430 Y N -0.347 119.499 120.300 -0.757 0.000 2.441 430 Y HA 0.725 5.255 4.550 -0.033 0.000 0.334 430 Y C -2.046 173.656 175.900 -0.330 0.000 1.061 430 Y CA -1.366 56.593 58.100 -0.236 0.000 1.032 430 Y CB 1.805 40.237 38.460 -0.046 0.000 1.266 430 Y HN 0.478 nan 8.280 nan 0.000 0.441 431 F N 4.694 124.274 119.950 -0.617 0.000 2.507 431 F HA 0.729 5.236 4.527 -0.034 0.000 0.328 431 F C 0.032 175.523 175.800 -0.515 0.000 1.136 431 F CA -0.835 56.898 58.000 -0.446 0.000 0.930 431 F CB 1.936 40.733 39.000 -0.338 0.000 1.166 431 F HN 0.678 nan 8.300 nan 0.000 0.436 432 A N 4.203 126.896 122.820 -0.212 0.000 2.354 432 A HA 0.202 4.502 4.320 -0.033 0.000 0.281 432 A C -0.882 176.740 177.584 0.063 0.000 1.174 432 A CA -0.420 51.602 52.037 -0.024 0.000 0.828 432 A CB 0.227 19.092 19.000 -0.226 0.000 1.099 432 A HN 0.854 nan 8.150 nan 0.000 0.516 433 W N 4.101 125.463 121.300 0.102 0.000 2.342 433 W HA 0.504 5.145 4.660 -0.032 0.000 0.310 433 W C -0.458 176.212 176.519 0.252 0.000 1.128 433 W CA -0.021 57.388 57.345 0.106 0.000 1.322 433 W CB 1.256 30.757 29.460 0.068 0.000 1.251 433 W HN 0.670 nan 8.180 nan 0.000 0.439 434 S N 4.422 119.974 115.700 -0.246 0.000 2.627 434 S HA 0.280 4.731 4.470 -0.033 0.000 0.283 434 S C 0.411 174.802 174.600 -0.348 0.000 1.127 434 S CA -0.724 57.042 58.200 -0.723 0.000 0.863 434 S CB 1.494 63.895 63.200 -1.330 0.000 1.121 434 S HN 0.518 nan 8.310 nan 0.000 0.479 435 L N 2.868 123.880 121.223 -0.351 0.000 2.043 435 L HA 0.266 4.586 4.340 -0.033 0.000 0.212 435 L C -0.165 176.601 176.870 -0.173 0.000 1.075 435 L CA 2.010 56.696 54.840 -0.257 0.000 0.752 435 L CB -0.410 41.519 42.059 -0.216 0.000 0.891 435 L HN 0.634 nan 8.230 nan 0.000 0.432 436 L N -0.584 120.528 121.223 -0.185 0.000 2.388 436 L HA 0.380 4.700 4.340 -0.033 0.000 0.264 436 L C -0.641 176.194 176.870 -0.059 0.000 0.998 436 L CA -1.276 53.496 54.840 -0.114 0.000 0.817 436 L CB 1.415 43.408 42.059 -0.111 0.000 1.338 436 L HN -0.192 nan 8.230 nan 0.000 0.414 437 D N 1.974 122.379 120.400 0.008 0.000 2.472 437 D HA 0.171 4.791 4.640 -0.033 0.000 0.237 437 D C -0.431 176.055 176.300 0.310 0.000 1.141 437 D CA 0.692 54.782 54.000 0.151 0.000 0.875 437 D CB 0.592 41.472 40.800 0.134 0.000 1.192 437 D HN 0.674 nan 8.370 nan 0.000 0.450 438 N N -0.566 118.340 118.700 0.344 0.000 3.344 438 N HA 0.278 4.998 4.740 -0.033 0.000 0.296 438 N C -1.420 174.134 175.510 0.074 0.000 1.571 438 N CA -0.910 52.328 53.050 0.314 0.000 0.844 438 N CB 0.226 38.774 38.487 0.103 0.000 1.718 438 N HN 0.202 nan 8.380 nan 0.000 0.589 439 F N 0.905 120.691 119.950 -0.273 0.000 2.462 439 F HA 0.322 4.830 4.527 -0.032 0.000 0.360 439 F C 0.529 175.942 175.800 -0.646 0.000 1.134 439 F CA -0.413 57.139 58.000 -0.748 0.000 1.148 439 F CB 0.529 39.110 39.000 -0.698 0.000 1.147 439 F HN 0.642 nan 8.300 nan 0.000 0.550 440 E N 7.446 127.071 120.200 -0.958 0.000 2.232 440 E HA 0.188 4.518 4.350 -0.033 0.000 0.296 440 E C -0.125 176.081 176.600 -0.657 0.000 1.372 440 E CA -0.222 55.803 56.400 -0.625 0.000 1.527 440 E CB -0.513 29.125 29.700 -0.102 0.000 1.424 440 E HN 0.739 nan 8.360 nan 0.000 0.485 441 W N 0.386 121.151 121.300 -0.892 0.000 2.259 441 W HA -0.505 4.136 4.660 -0.031 0.000 0.293 441 W C 1.396 177.763 176.519 -0.254 0.000 1.351 441 W CA 0.824 57.796 57.345 -0.623 0.000 1.295 441 W CB -1.320 27.959 29.460 -0.302 0.000 0.892 441 W HN 0.252 nan 8.180 nan 0.000 0.520 442 L N 0.009 121.483 121.223 0.417 0.000 2.265 442 L HA -0.165 4.155 4.340 -0.033 0.000 0.215 442 L C 2.073 179.018 176.870 0.124 0.000 1.117 442 L CA 1.668 56.719 54.840 0.350 0.000 0.782 442 L CB -0.911 41.343 42.059 0.325 0.000 0.914 442 L HN 0.247 nan 8.230 nan 0.000 0.441 443 S N -0.492 115.218 115.700 0.016 0.000 2.561 443 S HA 0.135 4.585 4.470 -0.033 0.000 0.225 443 S C 1.490 175.975 174.600 -0.192 0.000 0.977 443 S CA 0.463 58.636 58.200 -0.045 0.000 0.926 443 S CB -0.082 63.116 63.200 -0.003 0.000 0.769 443 S HN 0.672 nan 8.310 nan 0.000 0.533 444 G N 1.578 110.102 108.800 -0.461 0.000 2.634 444 G HA2 -0.347 3.594 3.960 -0.033 0.000 0.309 444 G HA3 -0.347 3.594 3.960 -0.033 0.000 0.309 444 G C 0.202 174.648 174.900 -0.757 0.000 1.265 444 G CA 0.796 45.492 45.100 -0.673 0.000 0.998 444 G HN 0.524 nan 8.290 nan 0.000 0.551 445 Y N 1.780 121.977 120.300 -0.173 0.000 2.493 445 Y HA 0.322 4.854 4.550 -0.031 0.000 0.275 445 Y C 2.752 178.587 175.900 -0.108 0.000 1.183 445 Y CA 1.073 59.010 58.100 -0.271 0.000 1.258 445 Y CB 0.188 38.342 38.460 -0.510 0.000 1.108 445 Y HN 0.638 nan 8.280 nan 0.000 0.521 446 T N -3.967 110.587 114.554 0.000 0.000 3.129 446 T HA 0.057 4.387 4.350 -0.033 0.000 0.251 446 T C 0.680 175.403 174.700 0.039 0.000 1.117 446 T CA 0.207 62.336 62.100 0.048 0.000 1.034 446 T CB 0.045 68.933 68.868 0.034 0.000 0.968 446 T HN 0.108 nan 8.240 nan 0.000 0.526 447 S N 0.514 116.222 115.700 0.014 0.000 2.519 447 S HA 0.650 5.100 4.470 -0.033 0.000 0.309 447 S C -1.404 173.232 174.600 0.059 0.000 1.100 447 S CA -0.816 57.389 58.200 0.007 0.000 1.059 447 S CB 0.938 64.161 63.200 0.039 0.000 1.008 447 S HN 0.187 nan 8.310 nan 0.000 0.478 448 K N 3.988 124.393 120.400 0.007 0.000 2.389 448 K HA 0.457 4.757 4.320 -0.033 0.000 0.261 448 K C -0.700 175.900 176.600 0.000 0.000 1.014 448 K CA -0.198 56.133 56.287 0.072 0.000 0.920 448 K CB 0.495 33.032 32.500 0.062 0.000 1.149 448 K HN 0.631 nan 8.250 nan 0.000 0.444 449 F N 0.280 120.300 119.950 0.116 0.000 2.727 449 F HA 0.240 4.747 4.527 -0.034 0.000 0.302 449 F C 1.378 177.226 175.800 0.080 0.000 1.097 449 F CA -0.366 57.720 58.000 0.143 0.000 1.330 449 F CB 0.576 39.788 39.000 0.354 0.000 1.084 449 F HN 0.574 nan 8.300 nan 0.000 0.578 450 G N 0.836 109.750 108.800 0.191 0.000 2.467 450 G HA2 0.306 4.246 3.960 -0.033 0.000 0.257 450 G HA3 0.306 4.246 3.960 -0.033 0.000 0.257 450 G C 1.088 176.078 174.900 0.150 0.000 1.227 450 G CA -0.402 44.757 45.100 0.097 0.000 0.835 450 G HN 0.423 nan 8.290 nan 0.000 0.556 451 I N -0.734 119.911 120.570 0.125 0.000 3.251 451 I HA 0.233 4.383 4.170 -0.033 0.000 0.277 451 I C -0.174 176.019 176.117 0.127 0.000 1.268 451 I CA 0.051 61.460 61.300 0.182 0.000 1.449 451 I CB 0.045 38.169 38.000 0.206 0.000 1.083 451 I HN 0.020 nan 8.210 nan 0.000 0.464 452 V N 1.610 121.563 119.914 0.066 0.000 2.448 452 V HA 0.255 4.355 4.120 -0.033 0.000 0.295 452 V C -0.659 175.485 176.094 0.083 0.000 1.025 452 V CA -0.745 61.590 62.300 0.058 0.000 0.859 452 V CB 1.298 33.106 31.823 -0.026 0.000 0.988 452 V HN 0.232 nan 8.190 nan 0.000 0.431 453 Y N 5.462 125.775 120.300 0.022 0.000 2.425 453 Y HA 0.483 5.014 4.550 -0.031 0.000 0.331 453 Y C -0.242 175.602 175.900 -0.093 0.000 1.157 453 Y CA -0.082 58.005 58.100 -0.022 0.000 1.372 453 Y CB 1.101 39.595 38.460 0.056 0.000 1.253 453 Y HN 0.374 nan 8.280 nan 0.000 0.536 454 V N 6.948 126.300 119.914 -0.936 0.000 2.409 454 V HA 0.138 4.238 4.120 -0.033 0.000 0.291 454 V C -0.536 174.616 176.094 -1.570 0.000 1.020 454 V CA -1.137 60.494 62.300 -1.114 0.000 0.848 454 V CB 1.467 32.636 31.823 -1.089 0.000 0.990 454 V HN 0.763 nan 8.190 nan 0.000 0.430 455 D N 3.785 123.526 120.400 -1.099 0.000 2.338 455 D HA 0.133 4.753 4.640 -0.033 0.000 0.255 455 D C 0.435 176.422 176.300 -0.523 0.000 1.237 455 D CA -0.035 53.605 54.000 -0.601 0.000 0.883 455 D CB 0.823 41.557 40.800 -0.111 0.000 1.087 455 D HN 0.409 nan 8.370 nan 0.000 0.485 456 F N 2.751 122.567 119.950 -0.224 0.000 2.802 456 F HA 0.048 4.555 4.527 -0.033 0.000 0.300 456 F C 1.931 177.628 175.800 -0.171 0.000 1.168 456 F CA -0.073 57.782 58.000 -0.242 0.000 1.433 456 F CB -0.010 38.783 39.000 -0.344 0.000 1.115 456 F HN 0.339 nan 8.300 nan 0.000 0.582 457 N N -0.716 117.990 118.700 0.010 0.000 2.349 457 N HA -0.059 4.662 4.740 -0.033 0.000 0.180 457 N C 2.097 177.595 175.510 -0.019 0.000 1.024 457 N CA 1.893 54.950 53.050 0.010 0.000 0.869 457 N CB -0.439 38.070 38.487 0.036 0.000 1.022 457 N HN 0.260 nan 8.380 nan 0.000 0.433 458 T N -1.593 112.936 114.554 -0.041 0.000 3.022 458 T HA 0.286 4.616 4.350 -0.033 0.000 0.250 458 T C 1.111 175.754 174.700 -0.094 0.000 1.060 458 T CA -0.013 62.059 62.100 -0.046 0.000 1.013 458 T CB 0.270 69.129 68.868 -0.014 0.000 0.982 458 T HN 0.164 nan 8.240 nan 0.000 0.508 459 L N -0.346 120.777 121.223 -0.167 0.000 4.884 459 L HA -0.184 4.137 4.340 -0.033 0.000 0.430 459 L C 0.032 176.747 176.870 -0.258 0.000 1.087 459 L CA 0.520 55.217 54.840 -0.238 0.000 1.033 459 L CB -1.992 39.980 42.059 -0.145 0.000 2.030 459 L HN 0.461 nan 8.230 nan 0.000 0.762 460 E N 0.649 120.716 120.200 -0.222 0.000 2.452 460 E HA 0.195 4.526 4.350 -0.033 0.000 0.261 460 E C 0.392 176.765 176.600 -0.380 0.000 0.987 460 E CA -0.089 56.151 56.400 -0.267 0.000 0.926 460 E CB 0.464 30.045 29.700 -0.199 0.000 0.934 460 E HN 0.074 nan 8.360 nan 0.000 0.452 461 R N 2.176 122.440 120.500 -0.393 0.000 2.349 461 R HA 0.326 4.647 4.340 -0.033 0.000 0.299 461 R C -0.623 175.425 176.300 -0.421 0.000 1.027 461 R CA -0.198 55.706 56.100 -0.326 0.000 0.958 461 R CB 0.790 30.961 30.300 -0.215 0.000 1.047 461 R HN 0.493 nan 8.270 nan 0.000 0.468 462 H N 2.738 121.838 119.070 0.050 0.000 3.108 462 H HA 0.252 4.789 4.556 -0.031 0.000 0.329 462 H C -2.406 173.000 175.328 0.131 0.000 0.978 462 H CA -2.113 54.017 56.048 0.136 0.000 1.413 462 H CB 1.870 31.778 29.762 0.243 0.000 1.670 462 H HN 0.325 nan 8.280 nan 0.000 0.512 463 P HA 0.006 nan 4.420 nan 0.000 0.265 463 P C 0.103 177.496 177.300 0.155 0.000 1.193 463 P CA 0.239 63.358 63.100 0.031 0.000 0.765 463 P CB 1.194 32.732 31.700 -0.270 0.000 0.823 464 K N 1.828 122.324 120.400 0.160 0.000 2.148 464 K HA 0.462 4.762 4.320 -0.033 0.000 0.239 464 K C 1.523 178.324 176.600 0.336 0.000 1.018 464 K CA -0.568 55.870 56.287 0.251 0.000 0.923 464 K CB 0.429 33.073 32.500 0.240 0.000 1.117 464 K HN 0.275 nan 8.250 nan 0.000 0.477 465 A N 0.915 123.976 122.820 0.402 0.000 1.927 465 A HA -0.243 4.058 4.320 -0.033 0.000 0.220 465 A C 2.134 180.033 177.584 0.524 0.000 1.185 465 A CA 2.606 54.965 52.037 0.537 0.000 0.639 465 A CB -1.080 18.186 19.000 0.445 0.000 0.820 465 A HN 0.793 nan 8.150 nan 0.000 0.451 466 S N 0.028 115.952 115.700 0.372 0.000 2.399 466 S HA 0.062 4.512 4.470 -0.033 0.000 0.231 466 S C 2.068 176.927 174.600 0.433 0.000 1.022 466 S CA 1.305 59.718 58.200 0.354 0.000 0.983 466 S CB -0.719 62.706 63.200 0.375 0.000 0.803 466 S HN 0.965 nan 8.310 nan 0.000 0.480 467 A N 1.197 124.202 122.820 0.308 0.000 1.877 467 A HA -0.014 4.286 4.320 -0.033 0.000 0.216 467 A C 2.021 179.679 177.584 0.123 0.000 1.186 467 A CA 1.481 53.629 52.037 0.186 0.000 0.620 467 A CB -1.265 17.693 19.000 -0.070 0.000 0.822 467 A HN 0.641 nan 8.150 nan 0.000 0.443 468 Y N -2.734 117.768 120.300 0.337 0.000 2.274 468 Y HA -0.223 4.307 4.550 -0.033 0.000 0.290 468 Y C 2.220 178.327 175.900 0.346 0.000 1.145 468 Y CA 1.166 59.466 58.100 0.333 0.000 1.203 468 Y CB -0.380 38.307 38.460 0.378 0.000 0.984 468 Y HN 0.606 nan 8.280 nan 0.000 0.533 469 W N 0.106 121.515 121.300 0.181 0.000 2.333 469 W HA -0.279 4.361 4.660 -0.034 0.000 0.316 469 W C 1.729 178.025 176.519 -0.372 0.000 1.215 469 W CA 1.876 58.937 57.345 -0.474 0.000 1.278 469 W CB -0.802 28.172 29.460 -0.809 0.000 1.154 469 W HN 0.018 nan 8.180 nan 0.000 0.486 470 F N 0.400 120.362 119.950 0.020 0.000 2.126 470 F HA -0.187 4.321 4.527 -0.032 0.000 0.299 470 F C 2.751 178.275 175.800 -0.460 0.000 1.096 470 F CA 2.367 60.193 58.000 -0.290 0.000 1.255 470 F CB -1.176 37.719 39.000 -0.175 0.000 0.997 470 F HN -0.158 nan 8.300 nan 0.000 0.479 471 R N 0.422 120.878 120.500 -0.072 0.000 2.091 471 R HA -0.184 4.136 4.340 -0.033 0.000 0.238 471 R C 1.805 178.020 176.300 -0.142 0.000 1.136 471 R CA 2.103 58.141 56.100 -0.104 0.000 0.959 471 R CB -0.394 29.940 30.300 0.057 0.000 0.856 471 R HN 0.164 nan 8.270 nan 0.000 0.437 472 D N 0.034 120.362 120.400 -0.119 0.000 2.097 472 D HA -0.187 4.434 4.640 -0.033 0.000 0.197 472 D C 1.820 177.912 176.300 -0.346 0.000 0.984 472 D CA 1.009 54.925 54.000 -0.140 0.000 0.826 472 D CB -0.185 40.629 40.800 0.025 0.000 0.973 472 D HN 0.209 nan 8.370 nan 0.000 0.460 473 M N 0.133 119.348 119.600 -0.642 0.000 2.175 473 M HA -0.062 4.398 4.480 -0.033 0.000 0.264 473 M C 1.451 177.412 176.300 -0.566 0.000 1.063 473 M CA 1.095 55.938 55.300 -0.762 0.000 1.119 473 M CB -0.118 31.709 32.600 -1.289 0.000 1.377 473 M HN 0.005 nan 8.290 nan 0.000 0.415 474 L N 0.566 121.463 121.223 -0.544 0.000 2.607 474 L HA 0.066 4.386 4.340 -0.033 0.000 0.228 474 L C 0.596 177.187 176.870 -0.465 0.000 1.123 474 L CA -0.304 54.207 54.840 -0.549 0.000 0.890 474 L CB -0.357 41.329 42.059 -0.622 0.000 1.103 474 L HN 0.207 nan 8.230 nan 0.000 0.468 475 K N -0.401 119.809 120.400 -0.316 0.000 2.436 475 K HA 0.091 4.391 4.320 -0.033 0.000 0.275 475 K C -0.493 175.983 176.600 -0.207 0.000 0.999 475 K CA -0.085 56.086 56.287 -0.193 0.000 0.980 475 K CB 0.570 33.011 32.500 -0.099 0.000 0.919 475 K HN 0.046 nan 8.250 nan 0.000 0.484 476 H N 0.000 119.037 119.070 -0.054 0.000 2.539 476 H HA 0.000 4.536 4.556 -0.033 0.000 0.296 476 H CA 0.000 56.032 56.048 -0.028 0.000 1.023 476 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496