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_B 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 0.000 175.676 175.510 0.276 0.000 1.280 5 N CA 0.000 53.146 53.050 0.160 0.000 0.885 5 N CB 0.000 38.564 38.487 0.129 0.000 1.341 6 W N 3.941 125.288 121.300 0.079 0.000 2.465 6 W HA 0.131 4.850 4.660 0.099 0.000 0.268 6 W C 0.507 177.227 176.519 0.336 0.000 1.242 6 W CA 0.506 57.957 57.345 0.177 0.000 1.248 6 W CB -1.009 28.565 29.460 0.190 0.000 1.118 6 W HN 0.475 nan 8.180 nan 0.000 0.587 7 L N 1.709 123.046 121.223 0.190 0.000 2.478 7 L HA 0.177 4.576 4.340 0.099 0.000 0.223 7 L C 1.997 178.940 176.870 0.122 0.000 1.140 7 L CA 0.962 55.769 54.840 -0.055 0.000 0.842 7 L CB -1.284 40.620 42.059 -0.258 0.000 0.953 7 L HN 0.218 nan 8.230 nan 0.000 0.452 8 G N 0.370 109.260 108.800 0.151 0.000 2.283 8 G HA2 -0.249 3.770 3.960 0.099 0.000 0.280 8 G HA3 -0.249 3.770 3.960 0.099 0.000 0.280 8 G C 0.987 175.927 174.900 0.066 0.000 1.029 8 G CA 0.471 45.642 45.100 0.119 0.000 0.840 8 G HN 0.690 nan 8.290 nan 0.000 0.505 9 G N -2.084 106.736 108.800 0.034 0.000 2.179 9 G HA2 -0.223 3.796 3.960 0.099 0.000 0.260 9 G HA3 -0.223 3.796 3.960 0.099 0.000 0.260 9 G C 0.434 175.319 174.900 -0.025 0.000 0.977 9 G CA 0.563 45.662 45.100 -0.001 0.000 0.641 9 G HN 1.314 nan 8.290 nan 0.000 0.533 10 L N 1.064 122.273 121.223 -0.023 0.000 2.375 10 L HA 0.711 5.111 4.340 0.099 0.000 0.271 10 L C 0.858 177.659 176.870 -0.116 0.000 1.107 10 L CA 0.242 55.070 54.840 -0.020 0.000 0.806 10 L CB 1.652 43.752 42.059 0.068 0.000 1.146 10 L HN 0.660 nan 8.230 nan 0.000 0.447 11 S N 0.986 116.658 115.700 -0.047 0.000 2.656 11 S HA 0.319 4.849 4.470 0.099 0.000 0.265 11 S C 0.237 174.854 174.600 0.029 0.000 1.132 11 S CA -1.027 57.104 58.200 -0.115 0.000 0.819 11 S CB 1.304 64.439 63.200 -0.108 0.000 1.119 11 S HN 0.569 nan 8.310 nan 0.000 0.476 12 R N 0.229 120.704 120.500 -0.042 0.000 2.127 12 R HA -0.037 4.363 4.340 0.099 0.000 0.238 12 R C 2.394 178.784 176.300 0.150 0.000 1.134 12 R CA 1.587 57.742 56.100 0.092 0.000 0.975 12 R CB -0.865 29.424 30.300 -0.019 0.000 0.865 12 R HN 0.775 nan 8.270 nan 0.000 0.447 13 A N 0.743 123.599 122.820 0.060 0.000 2.125 13 A HA -0.054 4.326 4.320 0.099 0.000 0.219 13 A C 2.104 179.699 177.584 0.017 0.000 1.156 13 A CA 1.507 53.568 52.037 0.041 0.000 0.671 13 A CB -0.296 18.708 19.000 0.006 0.000 0.794 13 A HN 0.387 nan 8.150 nan 0.000 0.459 14 A N -1.730 121.099 122.820 0.015 0.000 2.208 14 A HA 0.481 4.860 4.320 0.099 0.000 0.209 14 A C 0.340 177.679 177.584 -0.410 0.000 1.161 14 A CA 0.105 52.040 52.037 -0.170 0.000 0.782 14 A CB -0.210 18.662 19.000 -0.214 0.000 0.816 14 A HN 0.334 nan 8.150 nan 0.000 0.477 15 F N -0.896 119.003 119.950 -0.085 0.000 2.575 15 F HA 0.533 5.121 4.527 0.101 0.000 0.330 15 F C -2.263 173.487 175.800 -0.084 0.000 1.056 15 F CA -2.729 55.150 58.000 -0.202 0.000 0.964 15 F CB 0.748 39.497 39.000 -0.419 0.000 1.258 15 F HN -0.196 nan 8.300 nan 0.000 0.484 16 P HA 0.042 nan 4.420 nan 0.000 0.269 16 P C -1.114 176.314 177.300 0.214 0.000 1.217 16 P CA -0.374 62.820 63.100 0.157 0.000 0.783 16 P CB 0.370 32.195 31.700 0.209 0.000 0.898 17 K N 2.922 123.418 120.400 0.160 0.000 2.524 17 K HA 0.028 4.408 4.320 0.099 0.000 0.279 17 K C 0.831 177.539 176.600 0.179 0.000 0.993 17 K CA 0.461 56.840 56.287 0.153 0.000 1.030 17 K CB -0.170 32.396 32.500 0.111 0.000 0.891 17 K HN 0.322 nan 8.250 nan 0.000 0.488 18 R N 0.174 120.781 120.500 0.178 0.000 3.989 18 R HA -0.225 4.175 4.340 0.099 0.000 0.377 18 R C -0.153 176.244 176.300 0.161 0.000 1.158 18 R CA 0.468 56.662 56.100 0.158 0.000 1.035 18 R CB -2.841 27.532 30.300 0.122 0.000 1.557 18 R HN 0.623 nan 8.270 nan 0.000 0.551 19 F N 1.133 121.112 119.950 0.048 0.000 2.578 19 F HA 0.141 4.728 4.527 0.099 0.000 0.376 19 F C 0.825 176.538 175.800 -0.145 0.000 1.085 19 F CA 0.055 58.025 58.000 -0.051 0.000 1.260 19 F CB 0.704 39.678 39.000 -0.043 0.000 1.095 19 F HN -0.170 nan 8.300 nan 0.000 0.573 20 V N 7.606 127.103 119.914 -0.695 0.000 2.383 20 V HA 0.204 4.384 4.120 0.099 0.000 0.275 20 V C -0.400 175.195 176.094 -0.831 0.000 1.036 20 V CA -0.453 61.513 62.300 -0.557 0.000 0.889 20 V CB 0.673 32.188 31.823 -0.512 0.000 0.985 20 V HN 0.502 nan 8.190 nan 0.000 0.459 21 F N 3.085 122.857 119.950 -0.298 0.000 2.458 21 F HA 0.817 5.402 4.527 0.096 0.000 0.336 21 F C 0.763 176.385 175.800 -0.297 0.000 1.114 21 F CA -0.118 57.741 58.000 -0.235 0.000 0.987 21 F CB 2.079 41.077 39.000 -0.003 0.000 1.130 21 F HN 0.625 nan 8.300 nan 0.000 0.458 22 G N 0.588 109.103 108.800 -0.475 0.000 2.788 22 G HA2 0.647 4.667 3.960 0.099 0.000 0.293 22 G HA3 0.647 4.667 3.960 0.099 0.000 0.293 22 G C -1.248 173.317 174.900 -0.559 0.000 1.392 22 G CA -0.739 44.061 45.100 -0.501 0.000 0.810 22 G HN 0.611 nan 8.290 nan 0.000 0.508 23 T N -3.012 111.291 114.554 -0.418 0.000 2.930 23 T HA 0.762 5.172 4.350 0.099 0.000 0.290 23 T C -1.051 173.683 174.700 0.057 0.000 1.052 23 T CA -0.899 60.990 62.100 -0.351 0.000 1.017 23 T CB 1.802 70.314 68.868 -0.594 0.000 1.137 23 T HN 1.482 nan 8.240 nan 0.000 0.511 24 V N 1.363 121.236 119.914 -0.067 0.000 2.789 24 V HA 0.870 5.050 4.120 0.099 0.000 0.311 24 V C -0.497 175.391 176.094 -0.343 0.000 1.073 24 V CA 0.178 62.415 62.300 -0.104 0.000 0.921 24 V CB 1.921 33.768 31.823 0.040 0.000 1.009 24 V HN 1.561 nan 8.190 nan 0.000 0.426 25 T N 2.016 116.410 114.554 -0.267 0.000 2.716 25 T HA 0.841 5.251 4.350 0.099 0.000 0.286 25 T C -0.314 174.379 174.700 -0.012 0.000 1.052 25 T CA -0.105 61.803 62.100 -0.319 0.000 1.024 25 T CB 1.675 70.475 68.868 -0.114 0.000 1.349 25 T HN 1.565 nan 8.240 nan 0.000 0.525 26 S N -0.849 114.849 115.700 -0.002 0.000 2.627 26 S HA 0.759 5.289 4.470 0.099 0.000 0.283 26 S C 1.332 175.945 174.600 0.022 0.000 1.127 26 S CA -0.363 57.764 58.200 -0.123 0.000 0.863 26 S CB 1.267 63.970 63.200 -0.828 0.000 1.121 26 S HN 1.348 nan 8.310 nan 0.000 0.479 27 A N 0.953 123.852 122.820 0.131 0.000 1.858 27 A HA -0.006 4.374 4.320 0.099 0.000 0.216 27 A C 1.872 179.567 177.584 0.184 0.000 1.190 27 A CA 1.730 53.915 52.037 0.246 0.000 0.617 27 A CB -1.580 17.640 19.000 0.368 0.000 0.827 27 A HN 1.079 nan 8.150 nan 0.000 0.443 28 Y N 0.646 121.000 120.300 0.090 0.000 2.352 28 Y HA -0.164 4.532 4.550 0.243 0.000 0.292 28 Y C 2.435 178.274 175.900 -0.101 0.000 1.136 28 Y CA 2.028 60.150 58.100 0.038 0.000 1.227 28 Y CB -0.207 38.342 38.460 0.148 0.000 0.991 28 Y HN 0.458 nan 8.280 nan 0.000 0.545 29 Q N -1.156 118.550 119.800 -0.157 0.000 2.311 29 Q HA -0.047 4.352 4.340 0.099 0.000 0.203 29 Q C 1.885 177.827 176.000 -0.097 0.000 0.954 29 Q CA 1.623 57.291 55.803 -0.223 0.000 0.885 29 Q CB 0.226 28.826 28.738 -0.230 0.000 0.963 29 Q HN 0.543 nan 8.270 nan 0.000 0.471 30 V N -4.741 115.140 119.914 -0.055 0.000 3.480 30 V HA 0.137 4.317 4.120 0.099 0.000 0.263 30 V C 1.453 177.550 176.094 0.005 0.000 1.442 30 V CA 0.056 62.359 62.300 0.005 0.000 1.053 30 V CB 0.186 32.028 31.823 0.031 0.000 0.846 30 V HN 0.025 nan 8.190 nan 0.000 0.440 31 E N 1.835 122.032 120.200 -0.005 0.000 2.047 31 E HA 0.292 4.702 4.350 0.099 0.000 0.191 31 E C 1.564 178.116 176.600 -0.079 0.000 0.987 31 E CA 1.178 57.579 56.400 0.001 0.000 0.799 31 E CB -0.296 29.422 29.700 0.031 0.000 0.752 31 E HN 0.885 nan 8.360 nan 0.000 0.449 32 G N 1.137 109.849 108.800 -0.148 0.000 2.598 32 G HA2 -0.329 3.691 3.960 0.099 0.000 0.244 32 G HA3 -0.329 3.691 3.960 0.099 0.000 0.244 32 G C 0.204 174.950 174.900 -0.256 0.000 1.302 32 G CA -0.109 44.880 45.100 -0.185 0.000 0.903 32 G HN 0.180 nan 8.290 nan 0.000 0.575 33 M N -1.569 117.847 119.600 -0.308 0.000 2.169 33 M HA -0.272 4.268 4.480 0.099 0.000 0.196 33 M C 1.843 177.971 176.300 -0.287 0.000 0.355 33 M CA 1.494 56.540 55.300 -0.423 0.000 0.396 33 M CB -2.529 29.498 32.600 -0.954 0.000 1.125 33 M HN 1.997 nan 8.290 nan 0.000 0.939 34 A N -0.340 122.400 122.820 -0.133 0.000 1.969 34 A HA 0.268 4.648 4.320 0.099 0.000 0.218 34 A C 1.744 179.332 177.584 0.005 0.000 1.169 34 A CA 1.763 53.801 52.037 0.001 0.000 0.635 34 A CB 0.014 19.085 19.000 0.120 0.000 0.810 34 A HN 0.931 nan 8.150 nan 0.000 0.445 35 A N -0.848 121.950 122.820 -0.037 0.000 2.637 35 A HA 0.637 5.017 4.320 0.099 0.000 0.293 35 A C 0.299 177.843 177.584 -0.067 0.000 1.216 35 A CA 0.115 52.131 52.037 -0.036 0.000 0.956 35 A CB 0.085 19.066 19.000 -0.032 0.000 1.174 35 A HN 0.229 nan 8.150 nan 0.000 0.525 36 S N -2.108 113.517 115.700 -0.124 0.000 2.697 36 S HA 0.655 5.185 4.470 0.099 0.000 0.289 36 S C 0.896 175.374 174.600 -0.203 0.000 1.149 36 S CA 0.032 58.144 58.200 -0.148 0.000 0.850 36 S CB 1.445 64.540 63.200 -0.174 0.000 1.151 36 S HN 1.566 nan 8.310 nan 0.000 0.491 37 G N -0.020 108.689 108.800 -0.151 0.000 2.187 37 G HA2 0.021 4.040 3.960 0.099 0.000 0.261 37 G HA3 0.021 4.040 3.960 0.099 0.000 0.261 37 G C 1.097 175.981 174.900 -0.027 0.000 1.000 37 G CA 0.848 45.885 45.100 -0.106 0.000 0.718 37 G HN 2.098 nan 8.290 nan 0.000 0.519 38 G N -1.187 107.601 108.800 -0.021 0.000 2.176 38 G HA2 -0.266 3.753 3.960 0.099 0.000 0.253 38 G HA3 -0.266 3.753 3.960 0.099 0.000 0.253 38 G C 0.444 175.358 174.900 0.023 0.000 0.979 38 G CA 1.166 46.273 45.100 0.012 0.000 0.641 38 G HN 1.434 nan 8.290 nan 0.000 0.530 39 R N 0.973 121.477 120.500 0.007 0.000 2.489 39 R HA 0.467 4.867 4.340 0.099 0.000 0.287 39 R C 1.092 177.419 176.300 0.045 0.000 1.053 39 R CA 0.545 56.673 56.100 0.047 0.000 1.036 39 R CB 0.029 30.349 30.300 0.034 0.000 0.966 39 R HN 0.349 nan 8.270 nan 0.000 0.432 40 G N 4.401 113.241 108.800 0.067 0.000 2.504 40 G HA2 0.360 4.379 3.960 0.099 0.000 0.288 40 G HA3 0.360 4.379 3.960 0.099 0.000 0.288 40 G C -2.395 172.539 174.900 0.056 0.000 1.182 40 G CA -1.330 43.798 45.100 0.046 0.000 0.894 40 G HN 0.558 nan 8.290 nan 0.000 0.521 41 P HA 0.179 nan 4.420 nan 0.000 0.274 41 P C 0.004 177.334 177.300 0.049 0.000 1.231 41 P CA -0.171 62.958 63.100 0.047 0.000 0.790 41 P CB 1.512 33.221 31.700 0.015 0.000 0.951 42 S N 1.423 117.169 115.700 0.077 0.000 2.747 42 S HA 0.343 4.873 4.470 0.099 0.000 0.300 42 S C 1.617 176.254 174.600 0.063 0.000 1.121 42 S CA -0.792 57.455 58.200 0.077 0.000 0.995 42 S CB 0.396 63.674 63.200 0.130 0.000 1.113 42 S HN 0.506 nan 8.310 nan 0.000 0.547 43 I N -2.857 117.752 120.570 0.064 0.000 2.454 43 I HA 0.008 4.237 4.170 0.099 0.000 0.254 43 I C 1.711 177.807 176.117 -0.035 0.000 1.156 43 I CA 1.022 62.326 61.300 0.007 0.000 1.433 43 I CB -0.400 37.591 38.000 -0.015 0.000 1.082 43 I HN 0.635 nan 8.210 nan 0.000 0.432 44 W N 2.291 123.556 121.300 -0.057 0.000 2.436 44 W HA -0.062 4.690 4.660 0.152 0.000 0.284 44 W C 1.978 178.464 176.519 -0.055 0.000 1.225 44 W CA 1.492 58.778 57.345 -0.097 0.000 1.271 44 W CB -0.156 29.129 29.460 -0.292 0.000 1.114 44 W HN 0.192 nan 8.180 nan 0.000 0.559 45 D N -0.268 120.199 120.400 0.111 0.000 2.097 45 D HA -0.192 4.507 4.640 0.099 0.000 0.195 45 D C 2.284 178.756 176.300 0.285 0.000 0.989 45 D CA 2.017 56.173 54.000 0.259 0.000 0.827 45 D CB -0.622 40.290 40.800 0.186 0.000 0.966 45 D HN 0.058 nan 8.370 nan 0.000 0.456 46 A N 0.210 123.121 122.820 0.151 0.000 1.877 46 A HA -0.167 4.213 4.320 0.099 0.000 0.216 46 A C 2.039 179.704 177.584 0.136 0.000 1.186 46 A CA 1.061 53.164 52.037 0.111 0.000 0.620 46 A CB -1.078 17.948 19.000 0.044 0.000 0.822 46 A HN 0.314 nan 8.150 nan 0.000 0.443 47 F N 0.940 120.849 119.950 -0.069 0.000 2.095 47 F HA -0.107 4.473 4.527 0.088 0.000 0.298 47 F C 2.475 178.273 175.800 -0.003 0.000 1.104 47 F CA 1.609 59.515 58.000 -0.157 0.000 1.232 47 F CB -0.281 38.410 39.000 -0.515 0.000 0.987 47 F HN 0.234 nan 8.300 nan 0.000 0.475 48 A N -1.223 121.814 122.820 0.361 0.000 2.014 48 A HA -0.157 4.223 4.320 0.099 0.000 0.218 48 A C 1.841 179.478 177.584 0.089 0.000 1.163 48 A CA 1.319 53.574 52.037 0.363 0.000 0.652 48 A CB -1.104 18.259 19.000 0.604 0.000 0.808 48 A HN 0.616 nan 8.150 nan 0.000 0.449 49 H N -0.194 118.940 119.070 0.106 0.000 2.547 49 H HA 0.051 4.666 4.556 0.098 0.000 0.266 49 H C -0.196 175.126 175.328 -0.009 0.000 0.988 49 H CA 0.777 56.858 56.048 0.055 0.000 1.147 49 H CB 0.059 29.857 29.762 0.060 0.000 1.365 49 H HN 0.287 nan 8.280 nan 0.000 0.589 50 T N 3.678 118.230 114.554 -0.003 0.000 2.749 50 T HA 0.176 4.585 4.350 0.099 0.000 0.295 50 T C -2.333 172.303 174.700 -0.107 0.000 0.936 50 T CA -1.401 60.651 62.100 -0.079 0.000 1.060 50 T CB 1.542 70.307 68.868 -0.172 0.000 0.904 50 T HN 0.076 nan 8.240 nan 0.000 0.500 51 P HA 0.179 nan 4.420 nan 0.000 0.262 51 P C 1.114 178.367 177.300 -0.078 0.000 1.182 51 P CA 0.913 63.984 63.100 -0.049 0.000 0.761 51 P CB 0.260 31.943 31.700 -0.028 0.000 0.795 52 G N 3.126 111.889 108.800 -0.062 0.000 2.217 52 G HA2 -0.300 3.719 3.960 0.099 0.000 0.246 52 G HA3 -0.300 3.719 3.960 0.099 0.000 0.246 52 G C 1.309 176.150 174.900 -0.098 0.000 0.990 52 G CA 0.179 45.242 45.100 -0.062 0.000 0.627 52 G HN 0.462 nan 8.290 nan 0.000 0.522 53 N N -0.071 118.507 118.700 -0.203 0.000 2.216 53 N HA 0.132 4.932 4.740 0.099 0.000 0.183 53 N C 0.930 176.405 175.510 -0.059 0.000 1.017 53 N CA 1.545 54.373 53.050 -0.370 0.000 0.861 53 N CB 0.113 37.934 38.487 -1.110 0.000 0.986 53 N HN 0.462 nan 8.380 nan 0.000 0.428 54 V N 0.420 120.365 119.914 0.051 0.000 2.864 54 V HA 0.595 4.774 4.120 0.099 0.000 0.314 54 V C -0.151 176.017 176.094 0.123 0.000 1.073 54 V CA -1.623 60.800 62.300 0.204 0.000 0.956 54 V CB 1.616 33.665 31.823 0.377 0.000 1.023 54 V HN 0.171 nan 8.190 nan 0.000 0.435 55 A N 2.415 125.297 122.820 0.104 0.000 2.580 55 A HA 0.433 4.812 4.320 0.099 0.000 0.244 55 A C 1.546 179.181 177.584 0.085 0.000 1.045 55 A CA 0.878 52.958 52.037 0.070 0.000 0.761 55 A CB -0.857 18.167 19.000 0.041 0.000 0.962 55 A HN 2.384 nan 8.150 nan 0.000 0.512 56 G N 2.385 111.227 108.800 0.070 0.000 2.166 56 G HA2 -0.301 3.719 3.960 0.099 0.000 0.260 56 G HA3 -0.301 3.719 3.960 0.099 0.000 0.260 56 G C 0.427 175.372 174.900 0.075 0.000 0.986 56 G CA 0.673 45.817 45.100 0.073 0.000 0.683 56 G HN 1.652 nan 8.290 nan 0.000 0.527 57 N N -1.131 117.611 118.700 0.070 0.000 2.708 57 N HA -0.149 4.650 4.740 0.099 0.000 0.249 57 N C 0.644 176.202 175.510 0.080 0.000 1.097 57 N CA 1.836 54.919 53.050 0.055 0.000 0.710 57 N CB -0.543 37.959 38.487 0.025 0.000 1.032 57 N HN 0.757 nan 8.380 nan 0.000 0.551 58 Q N 0.408 120.307 119.800 0.164 0.000 2.318 58 Q HA 0.480 4.880 4.340 0.099 0.000 0.222 58 Q C 0.937 177.098 176.000 0.267 0.000 1.003 58 Q CA -0.014 55.933 55.803 0.241 0.000 0.936 58 Q CB 1.011 29.974 28.738 0.376 0.000 1.204 58 Q HN 0.680 nan 8.270 nan 0.000 0.524 59 N N -3.244 115.533 118.700 0.128 0.000 3.039 59 N HA 0.391 5.190 4.740 0.099 0.000 0.257 59 N C -0.243 174.920 175.510 -0.578 0.000 1.497 59 N CA -0.576 52.342 53.050 -0.220 0.000 0.861 59 N CB 0.340 38.684 38.487 -0.239 0.000 1.479 59 N HN 0.409 nan 8.380 nan 0.000 0.547 60 G N -1.279 107.010 108.800 -0.853 0.000 3.448 60 G HA2 0.070 4.089 3.960 0.099 0.000 0.261 60 G HA3 0.070 4.089 3.960 0.099 0.000 0.261 60 G C -0.172 174.431 174.900 -0.495 0.000 1.173 60 G CA -0.198 44.272 45.100 -1.050 0.000 0.835 60 G HN 0.557 nan 8.290 nan 0.000 0.534 61 D N 0.304 120.602 120.400 -0.169 0.000 2.133 61 D HA -0.120 4.580 4.640 0.099 0.000 0.195 61 D C 2.392 178.634 176.300 -0.097 0.000 0.997 61 D CA 1.042 55.020 54.000 -0.037 0.000 0.840 61 D CB 0.313 41.152 40.800 0.065 0.000 0.947 61 D HN 0.280 nan 8.370 nan 0.000 0.452 62 V N -0.580 119.275 119.914 -0.099 0.000 3.151 62 V HA 0.330 4.509 4.120 0.099 0.000 0.241 62 V C 1.316 177.369 176.094 -0.068 0.000 1.173 62 V CA 0.625 62.878 62.300 -0.079 0.000 1.154 62 V CB -0.002 31.792 31.823 -0.049 0.000 0.898 62 V HN 0.326 nan 8.190 nan 0.000 0.473 63 A N 1.500 124.295 122.820 -0.043 0.000 5.395 63 A HA -0.433 3.946 4.320 0.099 0.000 0.324 63 A C 1.746 179.449 177.584 0.198 0.000 1.813 63 A CA 2.783 54.878 52.037 0.097 0.000 0.714 63 A CB -2.132 16.836 19.000 -0.053 0.000 1.374 63 A HN 1.109 nan 8.150 nan 0.000 0.390 64 T N -2.689 111.969 114.554 0.173 0.000 3.107 64 T HA 0.380 4.790 4.350 0.099 0.000 0.249 64 T C 0.523 175.224 174.700 0.002 0.000 1.096 64 T CA 1.566 63.721 62.100 0.092 0.000 1.012 64 T CB -0.010 68.883 68.868 0.041 0.000 0.977 64 T HN 1.942 nan 8.240 nan 0.000 0.527 65 D N 0.928 121.330 120.400 0.003 0.000 2.772 65 D HA -0.216 4.484 4.640 0.099 0.000 0.233 65 D C 0.715 177.030 176.300 0.024 0.000 1.143 65 D CA 0.990 54.987 54.000 -0.005 0.000 0.700 65 D CB -1.632 39.181 40.800 0.021 0.000 1.076 65 D HN 0.727 nan 8.370 nan 0.000 0.430 66 Q N -1.218 118.603 119.800 0.035 0.000 2.226 66 Q HA -0.216 4.183 4.340 0.099 0.000 0.204 66 Q C 1.831 177.917 176.000 0.143 0.000 0.975 66 Q CA 1.294 57.148 55.803 0.086 0.000 0.866 66 Q CB -0.168 28.634 28.738 0.106 0.000 0.915 66 Q HN 0.724 nan 8.270 nan 0.000 0.440 67 Y N 0.071 120.283 120.300 -0.147 0.000 2.151 67 Y HA -0.320 4.282 4.550 0.087 0.000 0.284 67 Y C 1.555 177.417 175.900 -0.064 0.000 1.166 67 Y CA 2.541 60.406 58.100 -0.392 0.000 1.163 67 Y CB -0.089 37.955 38.460 -0.694 0.000 0.974 67 Y HN 0.346 nan 8.280 nan 0.000 0.511 68 H N -1.753 117.425 119.070 0.180 0.000 2.497 68 H HA 0.181 4.801 4.556 0.106 0.000 0.282 68 H C 1.386 176.718 175.328 0.007 0.000 1.003 68 H CA 0.466 56.578 56.048 0.108 0.000 1.307 68 H CB 0.244 30.052 29.762 0.076 0.000 1.437 68 H HN 0.144 nan 8.280 nan 0.000 0.544 69 R N 0.956 121.524 120.500 0.114 0.000 2.427 69 R HA 0.019 4.419 4.340 0.099 0.000 0.262 69 R C 0.763 176.995 176.300 -0.114 0.000 0.943 69 R CA -0.101 55.972 56.100 -0.045 0.000 1.081 69 R CB 0.106 30.385 30.300 -0.035 0.000 1.166 69 R HN 0.494 nan 8.270 nan 0.000 0.534 70 Y N 0.323 120.576 120.300 -0.079 0.000 2.256 70 Y HA -0.084 4.521 4.550 0.092 0.000 0.288 70 Y C 1.432 177.234 175.900 -0.164 0.000 1.155 70 Y CA 0.772 58.805 58.100 -0.111 0.000 1.203 70 Y CB -0.275 38.123 38.460 -0.104 0.000 0.980 70 Y HN -0.189 nan 8.280 nan 0.000 0.530 71 K N 0.541 120.425 120.400 -0.860 0.000 2.155 71 K HA -0.166 4.214 4.320 0.099 0.000 0.203 71 K C 2.101 178.536 176.600 -0.275 0.000 1.052 71 K CA 1.287 57.130 56.287 -0.740 0.000 0.948 71 K CB -0.171 31.621 32.500 -1.179 0.000 0.728 71 K HN 0.560 nan 8.250 nan 0.000 0.448 72 E N 1.447 121.495 120.200 -0.254 0.000 2.058 72 E HA -0.231 4.178 4.350 0.099 0.000 0.194 72 E C 1.199 177.734 176.600 -0.108 0.000 0.997 72 E CA 1.638 57.950 56.400 -0.147 0.000 0.801 72 E CB 0.125 29.739 29.700 -0.143 0.000 0.746 72 E HN 0.176 nan 8.360 nan 0.000 0.450 73 D N -0.013 120.314 120.400 -0.122 0.000 2.144 73 D HA -0.125 4.574 4.640 0.099 0.000 0.200 73 D C 2.075 178.279 176.300 -0.161 0.000 0.978 73 D CA 0.885 54.800 54.000 -0.140 0.000 0.833 73 D CB -0.144 40.568 40.800 -0.146 0.000 0.961 73 D HN 0.121 nan 8.370 nan 0.000 0.470 74 V N 1.550 121.408 119.914 -0.093 0.000 2.358 74 V HA -0.209 3.970 4.120 0.099 0.000 0.246 74 V C 1.991 178.084 176.094 -0.002 0.000 1.047 74 V CA 1.362 63.634 62.300 -0.046 0.000 1.035 74 V CB -0.470 31.455 31.823 0.170 0.000 0.658 74 V HN 0.120 nan 8.190 nan 0.000 0.452 75 N N 0.191 118.925 118.700 0.056 0.000 2.104 75 N HA -0.151 4.648 4.740 0.099 0.000 0.190 75 N C 1.624 177.132 175.510 -0.003 0.000 1.024 75 N CA 1.220 54.289 53.050 0.032 0.000 0.853 75 N CB -0.586 37.924 38.487 0.038 0.000 1.008 75 N HN 0.334 nan 8.380 nan 0.000 0.424 76 L N 1.717 122.922 121.223 -0.029 0.000 1.994 76 L HA -0.089 4.311 4.340 0.099 0.000 0.208 76 L C 2.272 179.142 176.870 0.001 0.000 1.071 76 L CA 1.571 56.393 54.840 -0.029 0.000 0.745 76 L CB -0.857 41.165 42.059 -0.062 0.000 0.892 76 L HN 0.294 nan 8.230 nan 0.000 0.431 77 M N -1.741 117.842 119.600 -0.028 0.000 2.213 77 M HA -0.225 4.315 4.480 0.099 0.000 0.263 77 M C 2.255 178.640 176.300 0.141 0.000 1.062 77 M CA 2.132 57.468 55.300 0.060 0.000 1.105 77 M CB -0.772 31.758 32.600 -0.117 0.000 1.385 77 M HN 0.187 nan 8.290 nan 0.000 0.417 78 K N 1.202 121.632 120.400 0.050 0.000 2.057 78 K HA -0.126 4.253 4.320 0.099 0.000 0.206 78 K C 2.237 178.861 176.600 0.041 0.000 1.050 78 K CA 1.859 58.172 56.287 0.043 0.000 0.935 78 K CB -0.135 32.361 32.500 -0.006 0.000 0.715 78 K HN 0.588 nan 8.250 nan 0.000 0.439 79 S N 0.611 116.330 115.700 0.033 0.000 2.442 79 S HA -0.097 4.433 4.470 0.099 0.000 0.236 79 S C 1.675 176.292 174.600 0.028 0.000 1.007 79 S CA 0.828 59.047 58.200 0.032 0.000 0.965 79 S CB -0.346 62.873 63.200 0.033 0.000 0.773 79 S HN 0.348 nan 8.310 nan 0.000 0.504 80 L N 0.983 122.226 121.223 0.034 0.000 2.612 80 L HA 0.260 4.659 4.340 0.099 0.000 0.230 80 L C 0.315 177.040 176.870 -0.243 0.000 1.140 80 L CA -0.119 54.701 54.840 -0.034 0.000 0.896 80 L CB -0.731 41.389 42.059 0.103 0.000 1.065 80 L HN 0.226 nan 8.230 nan 0.000 0.447 81 N N -1.040 117.592 118.700 -0.114 0.000 2.829 81 N HA -0.194 4.606 4.740 0.099 0.000 0.250 81 N C -0.178 175.224 175.510 -0.179 0.000 1.090 81 N CA 0.798 53.783 53.050 -0.108 0.000 0.781 81 N CB -1.645 36.745 38.487 -0.161 0.000 1.124 81 N HN 0.204 nan 8.380 nan 0.000 0.559 82 F N 1.027 120.980 119.950 0.006 0.000 2.406 82 F HA 0.143 4.735 4.527 0.108 0.000 0.327 82 F C 1.944 177.773 175.800 0.048 0.000 1.153 82 F CA -0.038 57.958 58.000 -0.007 0.000 1.218 82 F CB 0.592 39.552 39.000 -0.068 0.000 1.215 82 F HN -0.107 nan 8.300 nan 0.000 0.570 83 D N 0.631 121.180 120.400 0.248 0.000 2.423 83 D HA 0.266 4.966 4.640 0.099 0.000 0.212 83 D C 0.162 176.547 176.300 0.141 0.000 1.060 83 D CA 0.479 54.579 54.000 0.168 0.000 0.872 83 D CB 0.623 41.503 40.800 0.134 0.000 1.012 83 D HN 0.396 nan 8.370 nan 0.000 0.503 84 A N 0.121 123.020 122.820 0.133 0.000 2.594 84 A HA 0.551 4.930 4.320 0.099 0.000 0.291 84 A C -2.116 175.665 177.584 0.330 0.000 1.105 84 A CA -0.623 51.539 52.037 0.209 0.000 0.694 84 A CB 2.041 21.083 19.000 0.070 0.000 1.291 84 A HN 0.028 nan 8.150 nan 0.000 0.410 85 Y N 0.785 121.258 120.300 0.288 0.000 2.354 85 Y HA 0.607 5.208 4.550 0.084 0.000 0.330 85 Y C -0.265 175.821 175.900 0.311 0.000 1.011 85 Y CA -0.833 57.419 58.100 0.254 0.000 1.099 85 Y CB 1.457 40.033 38.460 0.195 0.000 1.179 85 Y HN 0.794 nan 8.280 nan 0.000 0.442 86 R N 7.257 127.702 120.500 -0.092 0.000 2.229 86 R HA 0.555 4.955 4.340 0.099 0.000 0.328 86 R C -1.585 174.414 176.300 -0.501 0.000 1.009 86 R CA -0.257 55.620 56.100 -0.373 0.000 0.864 86 R CB 0.282 30.174 30.300 -0.680 0.000 1.085 86 R HN 0.605 nan 8.270 nan 0.000 0.453 87 F N 0.703 120.348 119.950 -0.509 0.000 2.692 87 F HA 0.654 5.236 4.527 0.091 0.000 0.320 87 F C -1.061 174.658 175.800 -0.135 0.000 1.123 87 F CA -1.126 56.624 58.000 -0.418 0.000 0.961 87 F CB 1.302 39.984 39.000 -0.531 0.000 1.383 87 F HN 0.398 nan 8.300 nan 0.000 0.483 88 S N 0.700 116.483 115.700 0.139 0.000 2.607 88 S HA 0.765 5.295 4.470 0.099 0.000 0.303 88 S C -1.017 173.721 174.600 0.230 0.000 1.086 88 S CA -0.758 57.499 58.200 0.095 0.000 0.995 88 S CB 1.576 64.882 63.200 0.177 0.000 1.084 88 S HN 0.726 nan 8.310 nan 0.000 0.507 89 I N 2.282 122.883 120.570 0.052 0.000 2.331 89 I HA 0.277 4.507 4.170 0.099 0.000 0.292 89 I C 0.479 176.735 176.117 0.231 0.000 0.998 89 I CA -0.412 60.785 61.300 -0.171 0.000 1.267 89 I CB 1.808 39.617 38.000 -0.319 0.000 1.386 89 I HN 0.774 nan 8.210 nan 0.000 0.476 90 S N 6.597 122.532 115.700 0.393 0.000 2.455 90 S HA -0.009 4.520 4.470 0.099 0.000 0.278 90 S C 0.844 175.747 174.600 0.504 0.000 1.216 90 S CA -0.371 58.110 58.200 0.468 0.000 1.055 90 S CB 0.249 63.740 63.200 0.484 0.000 0.939 90 S HN 0.697 nan 8.310 nan 0.000 0.494 91 W N 4.894 126.326 121.300 0.220 0.000 2.335 91 W HA -0.168 4.547 4.660 0.092 0.000 0.311 91 W C 2.267 178.834 176.519 0.079 0.000 1.213 91 W CA 2.036 59.331 57.345 -0.083 0.000 1.274 91 W CB -1.270 27.998 29.460 -0.321 0.000 1.148 91 W HN 0.862 nan 8.180 nan 0.000 0.498 92 S N -0.170 115.737 115.700 0.345 0.000 2.515 92 S HA -0.098 4.432 4.470 0.099 0.000 0.231 92 S C 1.924 176.669 174.600 0.241 0.000 0.987 92 S CA 0.941 59.268 58.200 0.212 0.000 0.936 92 S CB -0.393 62.872 63.200 0.109 0.000 0.766 92 S HN 0.405 nan 8.310 nan 0.000 0.528 93 R N 0.322 121.018 120.500 0.325 0.000 2.161 93 R HA 0.159 4.558 4.340 0.099 0.000 0.213 93 R C 1.635 178.126 176.300 0.318 0.000 1.055 93 R CA 0.904 57.195 56.100 0.318 0.000 0.996 93 R CB -0.069 30.493 30.300 0.436 0.000 0.901 93 R HN 0.385 nan 8.270 nan 0.000 0.456 94 I N -0.248 120.542 120.570 0.366 0.000 2.296 94 I HA -0.039 4.191 4.170 0.099 0.000 0.242 94 I C 0.285 176.297 176.117 -0.175 0.000 1.087 94 I CA 1.078 62.484 61.300 0.177 0.000 1.393 94 I CB -0.395 37.804 38.000 0.332 0.000 1.093 94 I HN -0.057 nan 8.210 nan 0.000 0.421 95 F N 1.762 121.832 119.950 0.200 0.000 2.359 95 F HA 0.353 4.938 4.527 0.097 0.000 0.369 95 F C -1.681 174.162 175.800 0.072 0.000 1.084 95 F CA -1.792 56.277 58.000 0.114 0.000 1.096 95 F CB 0.743 39.848 39.000 0.176 0.000 1.335 95 F HN -0.149 nan 8.300 nan 0.000 0.457 96 P HA -0.143 nan 4.420 nan 0.000 0.219 96 P C 0.584 177.919 177.300 0.058 0.000 1.146 96 P CA 1.424 64.584 63.100 0.101 0.000 0.808 96 P CB 0.300 32.040 31.700 0.067 0.000 0.779 97 D N -2.607 117.838 120.400 0.074 0.000 2.363 97 D HA 0.170 4.869 4.640 0.099 0.000 0.214 97 D C 1.573 177.848 176.300 -0.041 0.000 1.093 97 D CA 0.667 54.675 54.000 0.014 0.000 0.837 97 D CB 0.295 41.114 40.800 0.033 0.000 0.948 97 D HN 0.124 nan 8.370 nan 0.000 0.507 98 G N 1.832 110.608 108.800 -0.041 0.000 2.253 98 G HA2 -0.260 3.760 3.960 0.099 0.000 0.251 98 G HA3 -0.260 3.760 3.960 0.099 0.000 0.251 98 G C 0.228 175.090 174.900 -0.062 0.000 0.998 98 G CA 0.572 45.500 45.100 -0.287 0.000 0.621 98 G HN 0.499 nan 8.290 nan 0.000 0.524 99 E N -1.769 118.426 120.200 -0.008 0.000 2.430 99 E HA 0.581 4.990 4.350 0.099 0.000 0.279 99 E C 0.745 177.403 176.600 0.097 0.000 1.003 99 E CA -0.483 55.862 56.400 -0.090 0.000 0.801 99 E CB 1.362 31.051 29.700 -0.018 0.000 1.313 99 E HN 1.764 nan 8.360 nan 0.000 0.459 100 G N 1.678 110.543 108.800 0.108 0.000 2.588 100 G HA2 -0.345 3.674 3.960 0.099 0.000 0.273 100 G HA3 -0.345 3.674 3.960 0.099 0.000 0.273 100 G C -0.216 174.853 174.900 0.281 0.000 1.211 100 G CA 0.182 45.387 45.100 0.175 0.000 0.958 100 G HN 0.781 nan 8.290 nan 0.000 0.543 101 R N 0.407 121.019 120.500 0.187 0.000 2.489 101 R HA 0.432 4.832 4.340 0.099 0.000 0.287 101 R C 0.091 176.392 176.300 0.002 0.000 1.053 101 R CA -0.146 56.012 56.100 0.096 0.000 1.036 101 R CB 0.367 30.702 30.300 0.059 0.000 0.966 101 R HN 0.430 nan 8.270 nan 0.000 0.432 102 V N 4.560 124.371 119.914 -0.172 0.000 2.498 102 V HA 0.030 4.210 4.120 0.099 0.000 0.279 102 V C 0.255 176.233 176.094 -0.193 0.000 1.048 102 V CA -0.544 61.483 62.300 -0.456 0.000 0.967 102 V CB 1.230 32.726 31.823 -0.546 0.000 0.988 102 V HN 0.744 nan 8.190 nan 0.000 0.473 103 N N 4.360 122.961 118.700 -0.164 0.000 2.482 103 N HA 0.116 4.916 4.740 0.099 0.000 0.242 103 N C 1.014 176.545 175.510 0.035 0.000 1.100 103 N CA -0.105 52.933 53.050 -0.021 0.000 0.946 103 N CB 0.975 39.480 38.487 0.030 0.000 1.227 103 N HN 0.533 nan 8.380 nan 0.000 0.508 104 Q N 1.818 121.647 119.800 0.048 0.000 2.170 104 Q HA -0.195 4.205 4.340 0.099 0.000 0.203 104 Q C 1.096 177.174 176.000 0.131 0.000 0.976 104 Q CA 1.113 56.972 55.803 0.093 0.000 0.858 104 Q CB -0.014 28.770 28.738 0.078 0.000 0.907 104 Q HN 0.808 nan 8.270 nan 0.000 0.433 105 E N -0.069 120.203 120.200 0.121 0.000 2.110 105 E HA -0.137 4.273 4.350 0.099 0.000 0.193 105 E C 1.929 178.652 176.600 0.206 0.000 0.988 105 E CA 1.065 57.554 56.400 0.148 0.000 0.804 105 E CB -0.150 29.626 29.700 0.128 0.000 0.745 105 E HN 0.391 nan 8.360 nan 0.000 0.458 106 G N 0.458 109.388 108.800 0.217 0.000 2.404 106 G HA2 -0.219 3.800 3.960 0.099 0.000 0.215 106 G HA3 -0.219 3.800 3.960 0.099 0.000 0.215 106 G C 1.652 176.798 174.900 0.411 0.000 1.174 106 G CA 0.862 46.145 45.100 0.305 0.000 0.780 106 G HN 0.224 nan 8.290 nan 0.000 0.537 107 V N 1.734 121.893 119.914 0.408 0.000 2.324 107 V HA -0.214 3.966 4.120 0.099 0.000 0.250 107 V C 3.336 179.676 176.094 0.409 0.000 1.060 107 V CA 2.176 64.790 62.300 0.523 0.000 1.042 107 V CB -0.954 31.098 31.823 0.382 0.000 0.650 107 V HN 0.480 nan 8.190 nan 0.000 0.450 108 A N -1.026 121.944 122.820 0.250 0.000 1.933 108 A HA -0.252 4.127 4.320 0.099 0.000 0.218 108 A C 2.149 179.769 177.584 0.060 0.000 1.175 108 A CA 1.959 54.089 52.037 0.156 0.000 0.628 108 A CB -0.751 18.324 19.000 0.125 0.000 0.814 108 A HN 0.646 nan 8.150 nan 0.000 0.444 109 Y N -0.403 119.830 120.300 -0.113 0.000 2.097 109 Y HA -0.305 4.305 4.550 0.100 0.000 0.282 109 Y C 2.124 177.732 175.900 -0.488 0.000 1.152 109 Y CA 2.073 59.905 58.100 -0.447 0.000 1.136 109 Y CB -0.740 37.343 38.460 -0.627 0.000 0.975 109 Y HN 0.381 nan 8.280 nan 0.000 0.498 110 Y N 0.311 120.464 120.300 -0.246 0.000 2.293 110 Y HA -0.183 4.421 4.550 0.090 0.000 0.291 110 Y C 2.463 178.185 175.900 -0.298 0.000 1.137 110 Y CA 1.374 59.218 58.100 -0.427 0.000 1.202 110 Y CB -0.851 37.398 38.460 -0.352 0.000 0.990 110 Y HN 0.203 nan 8.280 nan 0.000 0.537 111 N N 0.314 119.103 118.700 0.149 0.000 2.069 111 N HA -0.179 4.621 4.740 0.099 0.000 0.191 111 N C 1.437 176.934 175.510 -0.022 0.000 1.031 111 N CA 1.280 54.432 53.050 0.171 0.000 0.852 111 N CB -0.481 38.145 38.487 0.232 0.000 1.018 111 N HN 0.370 nan 8.380 nan 0.000 0.423 112 N N 1.015 119.619 118.700 -0.161 0.000 2.120 112 N HA -0.120 4.679 4.740 0.099 0.000 0.188 112 N C 1.798 177.144 175.510 -0.273 0.000 1.024 112 N CA 0.446 53.388 53.050 -0.180 0.000 0.852 112 N CB -0.517 37.843 38.487 -0.211 0.000 1.003 112 N HN 0.197 nan 8.380 nan 0.000 0.424 113 L N 1.265 122.070 121.223 -0.696 0.000 2.005 113 L HA 0.026 4.426 4.340 0.099 0.000 0.207 113 L C 1.997 178.743 176.870 -0.207 0.000 1.072 113 L CA 1.247 55.701 54.840 -0.644 0.000 0.744 113 L CB -0.710 40.699 42.059 -1.084 0.000 0.895 113 L HN 0.064 nan 8.230 nan 0.000 0.433 114 I N 0.232 120.708 120.570 -0.157 0.000 2.151 114 I HA -0.358 3.872 4.170 0.099 0.000 0.243 114 I C 2.111 178.259 176.117 0.052 0.000 1.080 114 I CA 1.524 62.833 61.300 0.016 0.000 1.339 114 I CB -0.596 37.433 38.000 0.048 0.000 1.039 114 I HN 0.405 nan 8.210 nan 0.000 0.409 115 N N -0.142 118.594 118.700 0.059 0.000 2.188 115 N HA -0.217 4.583 4.740 0.099 0.000 0.184 115 N C 1.816 177.393 175.510 0.113 0.000 1.018 115 N CA 1.272 54.374 53.050 0.086 0.000 0.858 115 N CB -0.469 38.074 38.487 0.094 0.000 0.989 115 N HN 0.374 nan 8.380 nan 0.000 0.426 116 Y N 1.631 121.948 120.300 0.029 0.000 2.200 116 Y HA 0.009 4.618 4.550 0.098 0.000 0.290 116 Y C 2.177 178.094 175.900 0.028 0.000 1.137 116 Y CA 0.979 59.107 58.100 0.047 0.000 1.163 116 Y CB -0.359 38.175 38.460 0.124 0.000 0.988 116 Y HN -0.053 nan 8.280 nan 0.000 0.518 117 L N -0.700 120.558 121.223 0.058 0.000 2.013 117 L HA -0.302 4.097 4.340 0.099 0.000 0.212 117 L C 2.402 179.247 176.870 -0.042 0.000 1.073 117 L CA 1.558 56.401 54.840 0.005 0.000 0.753 117 L CB -0.749 41.377 42.059 0.112 0.000 0.890 117 L HN 0.256 nan 8.230 nan 0.000 0.432 118 L N -0.829 120.388 121.223 -0.010 0.000 2.093 118 L HA -0.224 4.175 4.340 0.099 0.000 0.208 118 L C 2.728 179.560 176.870 -0.063 0.000 1.085 118 L CA 1.168 56.001 54.840 -0.012 0.000 0.755 118 L CB -0.534 41.534 42.059 0.016 0.000 0.904 118 L HN 0.406 nan 8.230 nan 0.000 0.435 119 Q N 0.477 120.212 119.800 -0.109 0.000 2.124 119 Q HA -0.201 4.199 4.340 0.099 0.000 0.202 119 Q C 1.481 177.353 176.000 -0.213 0.000 0.977 119 Q CA 1.281 56.995 55.803 -0.149 0.000 0.850 119 Q CB 0.230 28.871 28.738 -0.162 0.000 0.901 119 Q HN 0.310 nan 8.270 nan 0.000 0.429 120 K N -0.638 119.579 120.400 -0.305 0.000 2.417 120 K HA 0.100 4.479 4.320 0.099 0.000 0.196 120 K C 0.685 177.208 176.600 -0.130 0.000 1.023 120 K CA 0.710 56.839 56.287 -0.263 0.000 1.122 120 K CB 0.600 32.873 32.500 -0.379 0.000 0.850 120 K HN 0.415 nan 8.250 nan 0.000 0.521 121 G N 2.104 110.851 108.800 -0.088 0.000 2.198 121 G HA2 -0.202 3.818 3.960 0.099 0.000 0.257 121 G HA3 -0.202 3.818 3.960 0.099 0.000 0.257 121 G C -0.098 174.803 174.900 0.002 0.000 1.042 121 G CA -0.228 44.849 45.100 -0.039 0.000 0.791 121 G HN 0.173 nan 8.290 nan 0.000 0.502 122 I N 1.391 121.972 120.570 0.018 0.000 2.362 122 I HA 0.314 4.543 4.170 0.099 0.000 0.289 122 I C 0.801 176.996 176.117 0.131 0.000 0.994 122 I CA -0.608 60.742 61.300 0.084 0.000 1.158 122 I CB 1.074 39.123 38.000 0.081 0.000 1.315 122 I HN 0.010 nan 8.210 nan 0.000 0.451 123 T N 8.633 123.289 114.554 0.170 0.000 2.799 123 T HA 0.202 4.611 4.350 0.099 0.000 0.296 123 T C -2.293 172.579 174.700 0.287 0.000 0.947 123 T CA -0.868 61.348 62.100 0.192 0.000 1.141 123 T CB 0.347 69.335 68.868 0.199 0.000 0.891 123 T HN 0.371 nan 8.240 nan 0.000 0.533 124 P HA 0.224 nan 4.420 nan 0.000 0.282 124 P C -1.299 175.990 177.300 -0.018 0.000 1.262 124 P CA -0.486 62.740 63.100 0.210 0.000 0.773 124 P CB 0.357 32.161 31.700 0.173 0.000 0.879 125 Y N 2.105 122.302 120.300 -0.171 0.000 2.369 125 Y HA 0.309 4.917 4.550 0.097 0.000 0.337 125 Y C 0.303 175.921 175.900 -0.470 0.000 0.961 125 Y CA -0.670 57.265 58.100 -0.275 0.000 1.186 125 Y CB 1.567 39.887 38.460 -0.233 0.000 1.139 125 Y HN 0.083 nan 8.280 nan 0.000 0.494 126 V N 4.241 123.879 119.914 -0.460 0.000 2.378 126 V HA 0.307 4.487 4.120 0.099 0.000 0.288 126 V C -0.436 175.582 176.094 -0.127 0.000 1.016 126 V CA -1.227 60.680 62.300 -0.656 0.000 0.840 126 V CB 1.375 32.644 31.823 -0.924 0.000 0.994 126 V HN 0.669 nan 8.190 nan 0.000 0.431 127 N N 2.949 121.602 118.700 -0.078 0.000 2.514 127 N HA 0.407 5.206 4.740 0.099 0.000 0.277 127 N C 0.895 176.484 175.510 0.132 0.000 1.126 127 N CA -0.384 52.743 53.050 0.128 0.000 0.978 127 N CB 1.426 39.971 38.487 0.098 0.000 1.106 127 N HN 0.613 nan 8.380 nan 0.000 0.461 128 L N 1.399 122.742 121.223 0.200 0.000 2.341 128 L HA 0.115 4.514 4.340 0.099 0.000 0.214 128 L C -0.270 176.924 176.870 0.541 0.000 1.115 128 L CA 0.477 55.443 54.840 0.210 0.000 0.820 128 L CB -0.017 42.012 42.059 -0.051 0.000 0.944 128 L HN 0.588 nan 8.230 nan 0.000 0.452 129 Y N -0.848 119.666 120.300 0.356 0.000 2.401 129 Y HA 0.343 4.961 4.550 0.114 0.000 0.330 129 Y C -0.898 175.215 175.900 0.354 0.000 1.071 129 Y CA -1.119 57.286 58.100 0.508 0.000 1.049 129 Y CB 1.168 40.042 38.460 0.690 0.000 1.239 129 Y HN -0.018 nan 8.280 nan 0.000 0.437 130 H N 6.513 125.421 119.070 -0.270 0.000 2.514 130 H HA 0.259 4.891 4.556 0.126 0.000 0.226 130 H C -0.756 174.302 175.328 -0.449 0.000 1.421 130 H CA -0.249 55.587 56.048 -0.353 0.000 1.394 130 H CB -0.268 29.399 29.762 -0.157 0.000 1.701 130 H HN 0.929 nan 8.280 nan 0.000 0.515 131 Y N -0.380 119.656 120.300 -0.440 0.000 4.894 131 Y HA -0.339 4.265 4.550 0.091 0.000 0.270 131 Y C 0.234 176.137 175.900 0.006 0.000 0.930 131 Y CA 0.538 58.537 58.100 -0.169 0.000 1.814 131 Y CB -0.975 37.300 38.460 -0.309 0.000 1.235 131 Y HN 0.555 nan 8.280 nan 0.000 0.480 132 D N 1.356 121.733 120.400 -0.038 0.000 3.179 132 D HA 0.311 5.010 4.640 0.099 0.000 0.267 132 D C -0.013 176.465 176.300 0.297 0.000 1.348 132 D CA -0.332 53.797 54.000 0.215 0.000 0.897 132 D CB -0.028 40.921 40.800 0.248 0.000 1.062 132 D HN 0.227 nan 8.370 nan 0.000 0.494 133 L N 1.052 122.565 121.223 0.483 0.000 2.578 133 L HA 0.154 4.553 4.340 0.099 0.000 0.279 133 L C -2.273 174.632 176.870 0.059 0.000 1.227 133 L CA -0.912 54.181 54.840 0.422 0.000 0.900 133 L CB 0.089 42.383 42.059 0.391 0.000 1.144 133 L HN -0.041 nan 8.230 nan 0.000 0.496 134 P HA -0.093 nan 4.420 nan 0.000 0.262 134 P C 0.418 177.622 177.300 -0.160 0.000 1.182 134 P CA 0.001 62.961 63.100 -0.234 0.000 0.761 134 P CB 0.523 31.924 31.700 -0.498 0.000 0.795 135 L N 5.311 126.489 121.223 -0.076 0.000 2.079 135 L HA -0.195 4.204 4.340 0.099 0.000 0.210 135 L C 2.090 178.913 176.870 -0.079 0.000 1.081 135 L CA 2.217 57.023 54.840 -0.056 0.000 0.752 135 L CB -1.352 40.690 42.059 -0.027 0.000 0.896 135 L HN 0.408 nan 8.230 nan 0.000 0.433 136 A N -0.751 122.015 122.820 -0.091 0.000 1.972 136 A HA -0.148 4.231 4.320 0.099 0.000 0.219 136 A C 2.216 179.748 177.584 -0.087 0.000 1.169 136 A CA 1.878 53.865 52.037 -0.084 0.000 0.635 136 A CB -0.746 18.212 19.000 -0.070 0.000 0.810 136 A HN 0.517 nan 8.150 nan 0.000 0.446 137 L N -1.194 119.954 121.223 -0.126 0.000 2.179 137 L HA -0.104 4.295 4.340 0.099 0.000 0.208 137 L C 2.552 179.384 176.870 -0.063 0.000 1.096 137 L CA 1.375 56.175 54.840 -0.066 0.000 0.779 137 L CB -0.430 41.446 42.059 -0.305 0.000 0.922 137 L HN 0.422 nan 8.230 nan 0.000 0.443 138 E N 1.151 121.286 120.200 -0.108 0.000 2.051 138 E HA -0.209 4.201 4.350 0.099 0.000 0.192 138 E C 2.089 178.656 176.600 -0.056 0.000 0.991 138 E CA 1.585 57.940 56.400 -0.075 0.000 0.799 138 E CB 0.080 29.747 29.700 -0.054 0.000 0.748 138 E HN 0.258 nan 8.360 nan 0.000 0.449 139 K N -0.119 120.241 120.400 -0.068 0.000 2.103 139 K HA -0.086 4.294 4.320 0.099 0.000 0.204 139 K C 2.249 178.781 176.600 -0.114 0.000 1.052 139 K CA 1.273 57.514 56.287 -0.076 0.000 0.945 139 K CB -0.072 32.385 32.500 -0.073 0.000 0.722 139 K HN 0.002 nan 8.250 nan 0.000 0.443 140 K N -0.217 120.085 120.400 -0.164 0.000 2.076 140 K HA -0.074 4.305 4.320 0.099 0.000 0.204 140 K C 1.121 177.463 176.600 -0.429 0.000 1.051 140 K CA 1.207 57.288 56.287 -0.344 0.000 0.949 140 K CB 0.206 32.401 32.500 -0.507 0.000 0.726 140 K HN 0.120 nan 8.250 nan 0.000 0.443 141 Y N -1.424 118.810 120.300 -0.110 0.000 2.444 141 Y HA 0.263 4.871 4.550 0.098 0.000 0.252 141 Y C 1.063 176.900 175.900 -0.105 0.000 1.091 141 Y CA 0.143 58.176 58.100 -0.112 0.000 1.276 141 Y CB 1.648 40.018 38.460 -0.151 0.000 1.170 141 Y HN 0.271 nan 8.280 nan 0.000 0.517 142 G N 0.420 109.236 108.800 0.027 0.000 2.136 142 G HA2 -0.057 3.963 3.960 0.099 0.000 0.242 142 G HA3 -0.057 3.963 3.960 0.099 0.000 0.242 142 G C 0.980 175.873 174.900 -0.012 0.000 0.989 142 G CA 0.129 45.236 45.100 0.011 0.000 0.682 142 G HN 0.998 nan 8.290 nan 0.000 0.522 143 G N -0.672 108.067 108.800 -0.102 0.000 2.596 143 G HA2 -0.331 3.689 3.960 0.099 0.000 0.295 143 G HA3 -0.331 3.689 3.960 0.099 0.000 0.295 143 G C 0.911 175.585 174.900 -0.376 0.000 1.240 143 G CA 1.015 45.930 45.100 -0.308 0.000 0.985 143 G HN 1.090 nan 8.290 nan 0.000 0.555 144 W N 0.867 122.087 121.300 -0.134 0.000 2.825 144 W HA 0.372 5.089 4.660 0.094 0.000 0.243 144 W C 2.489 178.815 176.519 -0.323 0.000 1.293 144 W CA 0.221 57.346 57.345 -0.366 0.000 1.403 144 W CB -0.211 28.878 29.460 -0.619 0.000 1.134 144 W HN 0.310 nan 8.180 nan 0.000 0.666 145 L N 0.233 121.428 121.223 -0.046 0.000 2.376 145 L HA -0.070 4.329 4.340 0.099 0.000 0.219 145 L C 1.068 177.921 176.870 -0.029 0.000 1.133 145 L CA 0.585 55.396 54.840 -0.048 0.000 0.816 145 L CB -0.553 41.521 42.059 0.024 0.000 0.933 145 L HN -0.101 nan 8.230 nan 0.000 0.449 146 N N 0.283 118.954 118.700 -0.049 0.000 2.422 146 N HA 0.207 5.006 4.740 0.099 0.000 0.266 146 N C 0.718 176.197 175.510 -0.051 0.000 1.007 146 N CA 0.282 53.310 53.050 -0.036 0.000 0.941 146 N CB 1.937 40.411 38.487 -0.021 0.000 1.115 146 N HN 0.006 nan 8.380 nan 0.000 0.492 147 A N 3.967 126.782 122.820 -0.009 0.000 2.076 147 A HA -0.176 4.204 4.320 0.099 0.000 0.220 147 A C 1.910 179.483 177.584 -0.019 0.000 1.160 147 A CA 1.384 53.426 52.037 0.009 0.000 0.653 147 A CB -0.243 18.782 19.000 0.041 0.000 0.801 147 A HN 0.709 nan 8.150 nan 0.000 0.455 148 K N -0.547 119.822 120.400 -0.052 0.000 2.362 148 K HA -0.112 4.268 4.320 0.099 0.000 0.202 148 K C 1.674 178.161 176.600 -0.189 0.000 1.045 148 K CA 1.296 57.516 56.287 -0.111 0.000 0.936 148 K CB -0.353 32.066 32.500 -0.136 0.000 0.747 148 K HN 0.361 nan 8.250 nan 0.000 0.467 149 M N -0.140 119.337 119.600 -0.205 0.000 2.202 149 M HA -0.118 4.421 4.480 0.099 0.000 0.262 149 M C 2.083 178.407 176.300 0.040 0.000 1.063 149 M CA 1.676 56.841 55.300 -0.225 0.000 1.097 149 M CB -1.269 31.059 32.600 -0.453 0.000 1.382 149 M HN 0.311 nan 8.290 nan 0.000 0.413 150 A N 0.360 123.229 122.820 0.082 0.000 1.877 150 A HA -0.184 4.196 4.320 0.099 0.000 0.216 150 A C 1.915 179.582 177.584 0.139 0.000 1.186 150 A CA 1.967 54.108 52.037 0.173 0.000 0.620 150 A CB -0.665 18.410 19.000 0.127 0.000 0.822 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 D N 0.028 120.456 120.400 0.046 0.000 2.097 151 D HA -0.109 4.591 4.640 0.099 0.000 0.195 151 D C 1.963 178.266 176.300 0.005 0.000 0.989 151 D CA 1.123 55.129 54.000 0.011 0.000 0.827 151 D CB -0.378 40.406 40.800 -0.027 0.000 0.966 151 D HN 0.443 nan 8.370 nan 0.000 0.456 152 L N -0.397 120.817 121.223 -0.015 0.000 2.056 152 L HA -0.136 4.264 4.340 0.099 0.000 0.207 152 L C 2.338 179.329 176.870 0.201 0.000 1.078 152 L CA 0.711 55.570 54.840 0.032 0.000 0.749 152 L CB -0.345 41.665 42.059 -0.082 0.000 0.901 152 L HN -0.031 nan 8.230 nan 0.000 0.433 153 F N 0.632 120.650 119.950 0.113 0.000 2.146 153 F HA -0.199 4.385 4.527 0.096 0.000 0.298 153 F C 2.483 178.223 175.800 -0.100 0.000 1.096 153 F CA 1.833 59.846 58.000 0.021 0.000 1.275 153 F CB -0.476 38.668 39.000 0.239 0.000 1.008 153 F HN -0.074 nan 8.300 nan 0.000 0.480 154 T N 0.175 114.689 114.554 -0.068 0.000 2.788 154 T HA -0.159 4.250 4.350 0.099 0.000 0.268 154 T C 1.751 176.301 174.700 -0.251 0.000 1.044 154 T CA 1.546 63.536 62.100 -0.184 0.000 1.139 154 T CB -0.204 68.655 68.868 -0.014 0.000 0.867 154 T HN 0.206 nan 8.240 nan 0.000 0.454 155 E N 0.373 120.472 120.200 -0.168 0.000 2.107 155 E HA -0.059 4.351 4.350 0.099 0.000 0.191 155 E C 1.839 178.310 176.600 -0.215 0.000 0.982 155 E CA 0.760 57.074 56.400 -0.144 0.000 0.809 155 E CB -0.445 29.190 29.700 -0.108 0.000 0.756 155 E HN 0.643 nan 8.360 nan 0.000 0.459 156 Y N 1.505 121.498 120.300 -0.512 0.000 2.145 156 Y HA -0.144 4.464 4.550 0.097 0.000 0.286 156 Y C 2.186 177.703 175.900 -0.638 0.000 1.145 156 Y CA 1.487 59.211 58.100 -0.627 0.000 1.148 156 Y CB -0.658 37.110 38.460 -1.153 0.000 0.981 156 Y HN -0.023 nan 8.280 nan 0.000 0.507 157 A N 0.228 122.312 122.820 -1.227 0.000 1.902 157 A HA -0.231 4.149 4.320 0.099 0.000 0.217 157 A C 2.215 178.921 177.584 -1.464 0.000 1.181 157 A CA 1.907 52.973 52.037 -1.619 0.000 0.623 157 A CB -1.171 16.934 19.000 -1.491 0.000 0.818 157 A HN 0.637 nan 8.150 nan 0.000 0.443 158 D N -1.126 118.868 120.400 -0.676 0.000 2.104 158 D HA -0.199 4.501 4.640 0.099 0.000 0.194 158 D C 1.776 177.898 176.300 -0.297 0.000 0.994 158 D CA 1.602 55.455 54.000 -0.245 0.000 0.830 158 D CB -0.240 40.579 40.800 0.033 0.000 0.959 158 D HN 0.379 nan 8.370 nan 0.000 0.452 159 F N 1.336 121.107 119.950 -0.298 0.000 2.095 159 F HA -0.225 4.360 4.527 0.097 0.000 0.298 159 F C 2.596 178.211 175.800 -0.307 0.000 1.104 159 F CA 1.499 59.414 58.000 -0.142 0.000 1.232 159 F CB -0.584 38.527 39.000 0.186 0.000 0.987 159 F HN 0.096 nan 8.300 nan 0.000 0.475 160 C N 0.302 119.344 119.300 -0.430 0.000 2.429 160 C HA -0.176 4.343 4.460 0.099 0.000 0.277 160 C C 2.655 177.360 174.990 -0.474 0.000 1.262 160 C CA 0.766 59.545 59.018 -0.397 0.000 1.733 160 C CB -1.707 25.713 27.740 -0.534 0.000 2.010 160 C HN 0.482 nan 8.230 nan 0.000 0.483 161 F N 1.522 121.012 119.950 -0.766 0.000 2.102 161 F HA -0.089 4.498 4.527 0.100 0.000 0.298 161 F C 2.379 177.713 175.800 -0.777 0.000 1.105 161 F CA 1.475 58.972 58.000 -0.839 0.000 1.239 161 F CB -1.157 37.149 39.000 -1.157 0.000 0.991 161 F HN 0.215 nan 8.300 nan 0.000 0.474 162 K N -0.128 119.827 120.400 -0.742 0.000 2.032 162 K HA -0.173 4.207 4.320 0.099 0.000 0.209 162 K C 1.906 178.264 176.600 -0.404 0.000 1.048 162 K CA 2.087 58.114 56.287 -0.434 0.000 0.927 162 K CB -0.290 32.054 32.500 -0.261 0.000 0.712 162 K HN 0.222 nan 8.250 nan 0.000 0.441 163 T N -0.351 113.784 114.554 -0.698 0.000 2.896 163 T HA -0.013 4.396 4.350 0.099 0.000 0.263 163 T C 1.041 175.312 174.700 -0.715 0.000 1.050 163 T CA 1.058 62.605 62.100 -0.921 0.000 1.140 163 T CB -0.045 67.853 68.868 -1.616 0.000 0.877 163 T HN 0.161 nan 8.240 nan 0.000 0.457 164 F N 0.052 119.997 119.950 -0.007 0.000 2.752 164 F HA 0.428 5.018 4.527 0.105 0.000 0.310 164 F C 2.284 178.196 175.800 0.187 0.000 1.097 164 F CA -0.773 57.297 58.000 0.117 0.000 1.238 164 F CB -0.535 38.591 39.000 0.210 0.000 1.061 164 F HN 0.133 nan 8.300 nan 0.000 0.591 165 G N 0.249 109.298 108.800 0.415 0.000 2.559 165 G HA2 -0.193 3.827 3.960 0.099 0.000 0.216 165 G HA3 -0.193 3.827 3.960 0.099 0.000 0.216 165 G C 1.459 176.495 174.900 0.226 0.000 1.126 165 G CA 0.575 45.950 45.100 0.458 0.000 0.778 165 G HN 0.173 nan 8.290 nan 0.000 0.543 166 N N 0.371 119.153 118.700 0.137 0.000 2.381 166 N HA -0.010 4.790 4.740 0.099 0.000 0.182 166 N C 2.147 177.701 175.510 0.073 0.000 1.025 166 N CA 0.632 53.733 53.050 0.085 0.000 0.888 166 N CB -0.030 38.490 38.487 0.055 0.000 0.965 166 N HN 0.388 nan 8.380 nan 0.000 0.438 167 R N -0.732 119.822 120.500 0.089 0.000 2.225 167 R HA 0.252 4.651 4.340 0.099 0.000 0.194 167 R C -0.003 176.289 176.300 -0.014 0.000 0.949 167 R CA 0.031 56.161 56.100 0.051 0.000 1.088 167 R CB 0.665 31.012 30.300 0.077 0.000 1.106 167 R HN -0.119 nan 8.270 nan 0.000 0.566 168 V N 2.952 122.834 119.914 -0.052 0.000 2.432 168 V HA 0.114 4.293 4.120 0.099 0.000 0.271 168 V C 0.510 176.392 176.094 -0.353 0.000 1.046 168 V CA 0.180 62.273 62.300 -0.345 0.000 0.945 168 V CB 1.484 32.817 31.823 -0.817 0.000 0.992 168 V HN 0.163 nan 8.190 nan 0.000 0.471 169 K N 2.609 122.766 120.400 -0.405 0.000 2.374 169 K HA 0.241 4.620 4.320 0.099 0.000 0.202 169 K C -0.172 175.978 176.600 -0.750 0.000 1.040 169 K CA 0.119 56.150 56.287 -0.427 0.000 1.085 169 K CB 0.461 32.738 32.500 -0.372 0.000 0.873 169 K HN 0.763 nan 8.250 nan 0.000 0.539 170 H N -0.839 117.817 119.070 -0.690 0.000 2.970 170 H HA 0.293 4.908 4.556 0.099 0.000 0.315 170 H C -1.193 173.676 175.328 -0.764 0.000 0.992 170 H CA -0.544 55.082 56.048 -0.703 0.000 1.363 170 H CB 0.466 29.466 29.762 -1.271 0.000 1.532 170 H HN -0.052 nan 8.280 nan 0.000 0.514 171 W N 2.868 123.942 121.300 -0.376 0.000 2.647 171 W HA 0.614 5.332 4.660 0.096 0.000 0.353 171 W C -0.845 175.385 176.519 -0.482 0.000 1.080 171 W CA -0.720 56.419 57.345 -0.343 0.000 1.208 171 W CB 1.209 30.505 29.460 -0.273 0.000 1.396 171 W HN 0.325 nan 8.180 nan 0.000 0.573 172 F N 0.360 120.454 119.950 0.240 0.000 2.563 172 F HA 0.309 4.897 4.527 0.102 0.000 0.316 172 F C 1.346 177.205 175.800 0.099 0.000 1.076 172 F CA -0.810 57.287 58.000 0.162 0.000 0.921 172 F CB 1.946 40.998 39.000 0.087 0.000 1.209 172 F HN 0.403 nan 8.300 nan 0.000 0.462 173 T N -1.096 113.595 114.554 0.228 0.000 2.684 173 T HA 0.163 4.572 4.350 0.099 0.000 0.253 173 T C 0.301 174.826 174.700 -0.293 0.000 1.057 173 T CA 0.920 62.983 62.100 -0.061 0.000 1.162 173 T CB -0.230 68.535 68.868 -0.172 0.000 0.868 173 T HN 0.246 nan 8.240 nan 0.000 0.409 174 F N 1.337 121.387 119.950 0.168 0.000 2.556 174 F HA 0.591 5.175 4.527 0.095 0.000 0.327 174 F C 0.027 175.727 175.800 -0.166 0.000 1.059 174 F CA -1.473 56.521 58.000 -0.009 0.000 0.953 174 F CB 1.550 40.377 39.000 -0.288 0.000 1.227 174 F HN 0.097 nan 8.300 nan 0.000 0.478 175 N N 0.970 119.626 118.700 -0.072 0.000 2.446 175 N HA 0.228 5.027 4.740 0.099 0.000 0.265 175 N C -1.447 173.806 175.510 -0.429 0.000 0.975 175 N CA -0.263 52.538 53.050 -0.415 0.000 0.928 175 N CB 0.575 38.504 38.487 -0.930 0.000 1.160 175 N HN 0.596 nan 8.380 nan 0.000 0.495 176 Q N 1.768 121.324 119.800 -0.406 0.000 2.454 176 Q HA -0.141 4.259 4.340 0.099 0.000 0.341 176 Q C -1.731 173.938 176.000 -0.552 0.000 1.437 176 Q CA 0.190 55.759 55.803 -0.391 0.000 0.935 176 Q CB -0.698 27.913 28.738 -0.210 0.000 1.164 176 Q HN 0.669 nan 8.270 nan 0.000 0.373 177 P HA -0.226 nan 4.420 nan 0.000 0.219 177 P C 1.054 177.848 177.300 -0.844 0.000 1.146 177 P CA 1.081 63.375 63.100 -1.343 0.000 0.808 177 P CB 0.001 30.674 31.700 -1.712 0.000 0.779 178 R N -0.150 119.913 120.500 -0.728 0.000 2.096 178 R HA -0.097 4.303 4.340 0.099 0.000 0.235 178 R C 2.126 178.325 176.300 -0.169 0.000 1.127 178 R CA 1.226 57.165 56.100 -0.269 0.000 0.968 178 R CB -0.398 29.899 30.300 -0.006 0.000 0.861 178 R HN 0.081 nan 8.270 nan 0.000 0.440 179 I N 0.398 120.828 120.570 -0.234 0.000 2.353 179 I HA -0.171 4.058 4.170 0.099 0.000 0.248 179 I C 2.328 178.274 176.117 -0.286 0.000 1.119 179 I CA 0.835 61.998 61.300 -0.229 0.000 1.417 179 I CB -0.824 37.023 38.000 -0.254 0.000 1.078 179 I HN 0.027 nan 8.210 nan 0.000 0.421 180 V N 1.542 121.264 119.914 -0.321 0.000 2.295 180 V HA -0.255 3.925 4.120 0.099 0.000 0.246 180 V C 2.850 178.959 176.094 0.025 0.000 1.049 180 V CA 1.891 64.077 62.300 -0.191 0.000 1.024 180 V CB -1.157 30.604 31.823 -0.103 0.000 0.648 180 V HN 0.439 nan 8.190 nan 0.000 0.447 181 A N -0.292 122.505 122.820 -0.038 0.000 1.898 181 A HA -0.168 4.212 4.320 0.099 0.000 0.216 181 A C 2.158 179.783 177.584 0.068 0.000 1.181 181 A CA 2.060 54.120 52.037 0.038 0.000 0.620 181 A CB -0.550 18.394 19.000 -0.093 0.000 0.819 181 A HN 0.444 nan 8.150 nan 0.000 0.442 182 L N -0.259 120.969 121.223 0.009 0.000 1.976 182 L HA -0.073 4.326 4.340 0.099 0.000 0.209 182 L C 2.284 179.162 176.870 0.015 0.000 1.071 182 L CA 1.859 56.736 54.840 0.062 0.000 0.746 182 L CB -0.425 41.701 42.059 0.112 0.000 0.890 182 L HN 0.386 nan 8.230 nan 0.000 0.432 183 L N -1.121 120.060 121.223 -0.069 0.000 2.179 183 L HA 0.035 4.435 4.340 0.099 0.000 0.208 183 L C 2.377 179.156 176.870 -0.152 0.000 1.096 183 L CA 0.927 55.694 54.840 -0.122 0.000 0.779 183 L CB -1.102 40.835 42.059 -0.203 0.000 0.922 183 L HN 0.464 nan 8.230 nan 0.000 0.443 184 G N -1.636 107.075 108.800 -0.149 0.000 2.551 184 G HA2 -0.164 3.855 3.960 0.099 0.000 0.216 184 G HA3 -0.164 3.855 3.960 0.099 0.000 0.216 184 G C 0.968 175.569 174.900 -0.497 0.000 1.137 184 G CA 0.366 45.273 45.100 -0.322 0.000 0.798 184 G HN 0.356 nan 8.290 nan 0.000 0.536 185 Y N -1.716 118.556 120.300 -0.046 0.000 2.515 185 Y HA 0.231 4.840 4.550 0.098 0.000 0.267 185 Y C 1.605 177.499 175.900 -0.009 0.000 1.058 185 Y CA -0.133 57.956 58.100 -0.018 0.000 1.231 185 Y CB 0.781 39.237 38.460 -0.005 0.000 1.350 185 Y HN 0.146 nan 8.280 nan 0.000 0.554 186 D N 0.017 120.486 120.400 0.114 0.000 2.735 186 D HA -0.037 4.662 4.640 0.099 0.000 0.267 186 D C 1.553 177.877 176.300 0.039 0.000 1.081 186 D CA 1.243 55.297 54.000 0.090 0.000 0.980 186 D CB 0.220 41.104 40.800 0.139 0.000 1.129 186 D HN 0.254 nan 8.370 nan 0.000 0.459 187 Q N -0.328 119.481 119.800 0.014 0.000 2.269 187 Q HA 0.204 4.603 4.340 0.099 0.000 0.201 187 Q C 1.047 177.030 176.000 -0.029 0.000 0.946 187 Q CA 0.758 56.553 55.803 -0.012 0.000 0.877 187 Q CB 0.484 29.208 28.738 -0.024 0.000 0.963 187 Q HN 0.474 nan 8.270 nan 0.000 0.472 188 G N 1.507 110.273 108.800 -0.056 0.000 2.198 188 G HA2 -0.312 3.708 3.960 0.099 0.000 0.260 188 G HA3 -0.312 3.708 3.960 0.099 0.000 0.260 188 G C 0.747 175.610 174.900 -0.062 0.000 1.025 188 G CA 0.853 45.903 45.100 -0.085 0.000 0.769 188 G HN 0.477 nan 8.290 nan 0.000 0.507 189 T N -3.638 110.879 114.554 -0.061 0.000 3.044 189 T HA 0.316 4.725 4.350 0.099 0.000 0.250 189 T C 0.775 175.439 174.700 -0.059 0.000 1.081 189 T CA 0.740 62.837 62.100 -0.005 0.000 1.040 189 T CB 0.560 69.434 68.868 0.011 0.000 0.962 189 T HN 0.276 nan 8.240 nan 0.000 0.506 190 N N 1.831 120.375 118.700 -0.259 0.000 2.402 190 N HA 0.538 5.337 4.740 0.099 0.000 0.294 190 N C -3.075 172.005 175.510 -0.716 0.000 1.203 190 N CA -2.151 50.525 53.050 -0.625 0.000 0.838 190 N CB 1.585 39.785 38.487 -0.478 0.000 1.306 190 N HN -0.018 nan 8.380 nan 0.000 0.510 191 P HA 0.087 nan 4.420 nan 0.000 0.266 191 P C -2.135 174.894 177.300 -0.451 0.000 1.195 191 P CA -0.717 61.973 63.100 -0.684 0.000 0.768 191 P CB 0.155 31.351 31.700 -0.840 0.000 0.838 192 P HA 0.075 nan 4.420 nan 0.000 0.256 192 P C -0.265 176.887 177.300 -0.247 0.000 1.384 192 P CA -0.107 62.822 63.100 -0.284 0.000 0.879 192 P CB -0.055 31.498 31.700 -0.246 0.000 1.403 193 K N -0.077 120.158 120.400 -0.275 0.000 3.162 193 K HA -0.154 4.225 4.320 0.099 0.000 0.268 193 K C -0.182 176.323 176.600 -0.158 0.000 1.062 193 K CA 0.442 56.637 56.287 -0.152 0.000 0.769 193 K CB -1.355 31.131 32.500 -0.024 0.000 1.274 193 K HN 0.406 nan 8.250 nan 0.000 0.478 194 R N 0.020 120.366 120.500 -0.256 0.000 2.474 194 R HA 0.653 5.053 4.340 0.099 0.000 0.295 194 R C 0.105 176.356 176.300 -0.082 0.000 0.980 194 R CA -0.155 55.849 56.100 -0.160 0.000 0.934 194 R CB 1.468 31.664 30.300 -0.173 0.000 1.101 194 R HN 0.510 nan 8.270 nan 0.000 0.469 195 C N -1.437 117.851 119.300 -0.020 0.000 3.216 195 C HA 0.292 4.812 4.460 0.099 0.000 0.346 195 C C 1.573 176.574 174.990 0.019 0.000 1.384 195 C CA -0.797 58.227 59.018 0.011 0.000 1.208 195 C CB 1.180 28.918 27.740 -0.004 0.000 1.483 195 C HN 0.813 nan 8.230 nan 0.000 0.453 196 T N 0.922 115.491 114.554 0.026 0.000 2.720 196 T HA -0.165 4.245 4.350 0.099 0.000 0.268 196 T C 1.380 176.087 174.700 0.011 0.000 1.037 196 T CA 2.314 64.427 62.100 0.023 0.000 1.144 196 T CB -0.405 68.478 68.868 0.024 0.000 0.864 196 T HN 0.920 nan 8.240 nan 0.000 0.444 197 K N 0.257 120.660 120.400 0.005 0.000 2.476 197 K HA 0.250 4.629 4.320 0.099 0.000 0.196 197 K C -0.108 176.489 176.600 -0.005 0.000 1.025 197 K CA -0.156 56.131 56.287 -0.000 0.000 1.138 197 K CB -0.339 32.160 32.500 -0.002 0.000 0.860 197 K HN 0.178 nan 8.250 nan 0.000 0.515 198 C N 1.174 120.470 119.300 -0.007 0.000 2.401 198 C HA 0.461 4.980 4.460 0.099 0.000 0.365 198 C C 1.955 176.936 174.990 -0.016 0.000 1.250 198 C CA -0.484 58.525 59.018 -0.015 0.000 2.131 198 C CB 0.935 28.660 27.740 -0.026 0.000 2.445 198 C HN 0.667 nan 8.230 nan 0.000 0.550 199 A N 2.644 125.453 122.820 -0.019 0.000 1.908 199 A HA -0.068 4.311 4.320 0.099 0.000 0.218 199 A C 2.170 179.742 177.584 -0.021 0.000 1.181 199 A CA 2.195 54.220 52.037 -0.019 0.000 0.627 199 A CB -0.725 18.262 19.000 -0.023 0.000 0.818 199 A HN 1.143 nan 8.150 nan 0.000 0.445 200 A N -1.649 121.155 122.820 -0.028 0.000 2.172 200 A HA 0.424 4.803 4.320 0.099 0.000 0.216 200 A C 1.550 179.122 177.584 -0.020 0.000 1.154 200 A CA 1.559 53.578 52.037 -0.030 0.000 0.701 200 A CB -1.108 17.864 19.000 -0.048 0.000 0.789 200 A HN 2.206 nan 8.150 nan 0.000 0.465 201 G N -3.156 105.636 108.800 -0.013 0.000 2.566 201 G HA2 0.501 4.520 3.960 0.099 0.000 0.599 201 G HA3 0.501 4.520 3.960 0.099 0.000 0.599 201 G C 0.420 175.325 174.900 0.008 0.000 1.292 201 G CA -0.123 44.977 45.100 0.001 0.000 0.922 201 G HN 2.460 nan 8.290 nan 0.000 0.514 202 G N -0.881 107.937 108.800 0.030 0.000 2.343 202 G HA2 0.505 4.524 3.960 0.099 0.000 0.465 202 G HA3 0.505 4.524 3.960 0.099 0.000 0.465 202 G C -1.117 173.819 174.900 0.060 0.000 1.282 202 G CA 0.443 45.578 45.100 0.058 0.000 0.996 202 G HN 2.460 nan 8.290 nan 0.000 0.521 203 N N -0.760 117.990 118.700 0.084 0.000 2.812 203 N HA 0.349 5.148 4.740 0.099 0.000 0.262 203 N C 0.767 176.335 175.510 0.097 0.000 1.241 203 N CA 0.225 53.321 53.050 0.077 0.000 0.854 203 N CB 1.385 39.915 38.487 0.072 0.000 1.506 203 N HN 0.483 nan 8.380 nan 0.000 0.576 204 S N 1.188 116.938 115.700 0.084 0.000 2.474 204 S HA -0.040 4.489 4.470 0.099 0.000 0.235 204 S C 1.604 176.275 174.600 0.119 0.000 0.997 204 S CA 1.101 59.356 58.200 0.093 0.000 0.949 204 S CB 0.149 63.388 63.200 0.065 0.000 0.766 204 S HN 0.680 nan 8.310 nan 0.000 0.517 205 A N 1.148 124.045 122.820 0.129 0.000 2.132 205 A HA 0.100 4.479 4.320 0.099 0.000 0.213 205 A C 2.151 179.898 177.584 0.272 0.000 1.154 205 A CA 1.262 53.412 52.037 0.188 0.000 0.753 205 A CB -0.314 18.762 19.000 0.126 0.000 0.826 205 A HN 0.575 nan 8.150 nan 0.000 0.469 206 T N -4.391 110.286 114.554 0.205 0.000 3.075 206 T HA 0.146 4.556 4.350 0.099 0.000 0.251 206 T C 1.477 176.284 174.700 0.178 0.000 0.979 206 T CA 0.609 62.840 62.100 0.218 0.000 1.033 206 T CB -0.198 68.739 68.868 0.116 0.000 1.104 206 T HN 0.331 nan 8.240 nan 0.000 0.473 207 E N 2.289 122.559 120.200 0.118 0.000 2.072 207 E HA -0.022 4.388 4.350 0.099 0.000 0.191 207 E C -0.759 175.818 176.600 -0.039 0.000 0.985 207 E CA 1.286 57.721 56.400 0.059 0.000 0.801 207 E CB -1.016 28.783 29.700 0.165 0.000 0.750 207 E HN 0.447 nan 8.360 nan 0.000 0.452 208 P HA -0.176 nan 4.420 nan 0.000 0.216 208 P C 0.717 177.964 177.300 -0.089 0.000 1.150 208 P CA 1.274 64.294 63.100 -0.135 0.000 0.837 208 P CB -0.087 31.445 31.700 -0.280 0.000 0.786 209 Y N -1.314 119.081 120.300 0.158 0.000 2.263 209 Y HA -0.050 4.561 4.550 0.101 0.000 0.292 209 Y C 2.315 178.259 175.900 0.073 0.000 1.130 209 Y CA 0.663 58.873 58.100 0.183 0.000 1.179 209 Y CB -1.237 37.238 38.460 0.025 0.000 0.998 209 Y HN -0.097 nan 8.280 nan 0.000 0.532 210 I N -1.181 119.463 120.570 0.122 0.000 2.202 210 I HA -0.263 3.966 4.170 0.099 0.000 0.242 210 I C 2.164 178.277 176.117 -0.007 0.000 1.091 210 I CA 0.947 62.269 61.300 0.037 0.000 1.368 210 I CB -0.537 37.456 38.000 -0.012 0.000 1.058 210 I HN 0.003 nan 8.210 nan 0.000 0.410 211 V N 1.051 120.881 119.914 -0.140 0.000 2.255 211 V HA -0.333 3.846 4.120 0.099 0.000 0.247 211 V C 2.733 178.766 176.094 -0.101 0.000 1.051 211 V CA 2.138 64.288 62.300 -0.250 0.000 1.018 211 V CB -1.062 30.442 31.823 -0.532 0.000 0.641 211 V HN 0.511 nan 8.190 nan 0.000 0.445 212 A N -0.833 121.955 122.820 -0.054 0.000 1.908 212 A HA -0.332 4.048 4.320 0.099 0.000 0.218 212 A C 2.085 179.698 177.584 0.048 0.000 1.181 212 A CA 2.483 54.450 52.037 -0.117 0.000 0.627 212 A CB -0.911 17.648 19.000 -0.734 0.000 0.818 212 A HN 0.726 nan 8.150 nan 0.000 0.445 213 H N 0.393 119.483 119.070 0.034 0.000 2.319 213 H HA -0.103 4.512 4.556 0.099 0.000 0.299 213 H C 1.979 177.338 175.328 0.052 0.000 1.092 213 H CA 2.131 58.225 56.048 0.076 0.000 1.302 213 H CB -0.047 29.719 29.762 0.008 0.000 1.373 213 H HN 0.430 nan 8.280 nan 0.000 0.497 214 N N -0.333 118.399 118.700 0.053 0.000 2.244 214 N HA -0.130 4.669 4.740 0.099 0.000 0.183 214 N C 1.748 177.177 175.510 -0.134 0.000 1.016 214 N CA 0.917 53.953 53.050 -0.023 0.000 0.866 214 N CB -0.438 38.043 38.487 -0.010 0.000 0.980 214 N HN 0.355 nan 8.380 nan 0.000 0.430 215 F N 1.066 120.827 119.950 -0.315 0.000 2.146 215 F HA -0.041 4.545 4.527 0.098 0.000 0.298 215 F C 2.215 177.843 175.800 -0.288 0.000 1.096 215 F CA 0.584 58.157 58.000 -0.711 0.000 1.275 215 F CB -0.204 38.187 39.000 -1.015 0.000 1.008 215 F HN -0.039 nan 8.300 nan 0.000 0.480 216 L N -0.373 120.898 121.223 0.080 0.000 2.017 216 L HA -0.252 4.147 4.340 0.099 0.000 0.208 216 L C 2.322 179.285 176.870 0.156 0.000 1.073 216 L CA 1.207 56.127 54.840 0.134 0.000 0.745 216 L CB -0.694 41.460 42.059 0.158 0.000 0.894 216 L HN 0.174 nan 8.230 nan 0.000 0.432 217 L N -1.224 120.057 121.223 0.097 0.000 2.083 217 L HA -0.188 4.211 4.340 0.099 0.000 0.209 217 L C 2.680 179.650 176.870 0.167 0.000 1.083 217 L CA 1.027 55.930 54.840 0.105 0.000 0.752 217 L CB -0.473 41.617 42.059 0.053 0.000 0.899 217 L HN 0.210 nan 8.230 nan 0.000 0.433 218 S N -1.355 114.474 115.700 0.215 0.000 2.368 218 S HA -0.241 4.288 4.470 0.099 0.000 0.224 218 S C 1.873 176.738 174.600 0.443 0.000 1.029 218 S CA 1.356 59.768 58.200 0.353 0.000 0.988 218 S CB -0.404 63.045 63.200 0.414 0.000 0.838 218 S HN 0.544 nan 8.310 nan 0.000 0.462 219 H N 1.992 121.310 119.070 0.415 0.000 2.289 219 H HA -0.069 4.546 4.556 0.098 0.000 0.296 219 H C 2.089 177.532 175.328 0.193 0.000 1.091 219 H CA 1.918 58.171 56.048 0.341 0.000 1.274 219 H CB -0.581 29.364 29.762 0.305 0.000 1.364 219 H HN 0.307 nan 8.280 nan 0.000 0.490 220 A N 0.827 123.735 122.820 0.148 0.000 1.902 220 A HA -0.078 4.301 4.320 0.099 0.000 0.217 220 A C 2.629 180.212 177.584 -0.003 0.000 1.181 220 A CA 1.801 53.861 52.037 0.038 0.000 0.623 220 A CB -1.377 17.659 19.000 0.060 0.000 0.818 220 A HN 0.672 nan 8.150 nan 0.000 0.443 221 A N -0.247 122.613 122.820 0.067 0.000 1.930 221 A HA 0.194 4.574 4.320 0.099 0.000 0.217 221 A C 2.483 180.097 177.584 0.050 0.000 1.175 221 A CA 1.981 54.058 52.037 0.066 0.000 0.627 221 A CB -0.921 18.144 19.000 0.108 0.000 0.815 221 A HN 1.016 nan 8.150 nan 0.000 0.443 222 A N -0.624 122.240 122.820 0.073 0.000 1.898 222 A HA 0.040 4.420 4.320 0.099 0.000 0.216 222 A C 2.211 179.809 177.584 0.023 0.000 1.181 222 A CA 1.690 53.751 52.037 0.040 0.000 0.620 222 A CB -0.834 18.195 19.000 0.048 0.000 0.819 222 A HN 0.361 nan 8.150 nan 0.000 0.442 223 V N -0.094 119.743 119.914 -0.129 0.000 2.358 223 V HA -0.219 3.960 4.120 0.099 0.000 0.246 223 V C 3.054 179.113 176.094 -0.058 0.000 1.047 223 V CA 1.779 63.985 62.300 -0.155 0.000 1.035 223 V CB -1.209 30.442 31.823 -0.287 0.000 0.658 223 V HN 0.606 nan 8.190 nan 0.000 0.452 224 A N 0.511 123.303 122.820 -0.048 0.000 1.908 224 A HA -0.300 4.079 4.320 0.099 0.000 0.218 224 A C 2.305 179.873 177.584 -0.025 0.000 1.181 224 A CA 2.389 54.406 52.037 -0.034 0.000 0.627 224 A CB -0.555 18.431 19.000 -0.024 0.000 0.818 224 A HN 0.474 nan 8.150 nan 0.000 0.445 225 R N -1.428 119.082 120.500 0.015 0.000 2.081 225 R HA -0.167 4.233 4.340 0.099 0.000 0.235 225 R C 1.928 178.259 176.300 0.051 0.000 1.131 225 R CA 2.079 58.206 56.100 0.045 0.000 0.960 225 R CB -1.091 29.278 30.300 0.115 0.000 0.856 225 R HN 0.594 nan 8.270 nan 0.000 0.436 226 Y N 0.757 120.983 120.300 -0.123 0.000 2.145 226 Y HA -0.174 4.437 4.550 0.101 0.000 0.286 226 Y C 2.035 177.788 175.900 -0.245 0.000 1.145 226 Y CA 2.141 60.019 58.100 -0.370 0.000 1.148 226 Y CB -0.102 37.842 38.460 -0.860 0.000 0.981 226 Y HN 0.027 nan 8.280 nan 0.000 0.507 227 R N -0.901 119.511 120.500 -0.146 0.000 2.096 227 R HA -0.122 4.277 4.340 0.099 0.000 0.235 227 R C 2.237 178.407 176.300 -0.216 0.000 1.127 227 R CA 1.952 57.943 56.100 -0.182 0.000 0.968 227 R CB -0.623 29.627 30.300 -0.084 0.000 0.861 227 R HN 0.523 nan 8.270 nan 0.000 0.440 228 T N -1.784 112.660 114.554 -0.184 0.000 3.014 228 T HA 0.026 4.436 4.350 0.099 0.000 0.263 228 T C 1.773 176.320 174.700 -0.255 0.000 1.078 228 T CA 0.691 62.684 62.100 -0.179 0.000 1.135 228 T CB 0.252 69.044 68.868 -0.126 0.000 0.895 228 T HN 0.144 nan 8.240 nan 0.000 0.480 229 K N -1.143 119.042 120.400 -0.358 0.000 2.367 229 K HA 0.226 4.605 4.320 0.099 0.000 0.198 229 K C 1.083 177.219 176.600 -0.773 0.000 1.132 229 K CA 0.017 55.960 56.287 -0.573 0.000 0.941 229 K CB 0.472 32.561 32.500 -0.684 0.000 1.052 229 K HN 0.325 nan 8.250 nan 0.000 0.507 230 Y N 0.310 120.337 120.300 -0.455 0.000 2.581 230 Y HA 0.142 4.752 4.550 0.101 0.000 0.271 230 Y C 2.238 177.721 175.900 -0.696 0.000 1.100 230 Y CA -0.027 57.738 58.100 -0.559 0.000 1.281 230 Y CB 0.110 38.174 38.460 -0.660 0.000 1.237 230 Y HN 0.040 nan 8.280 nan 0.000 0.514 231 Q N 1.417 120.752 119.800 -0.775 0.000 2.096 231 Q HA -0.193 4.206 4.340 0.099 0.000 0.204 231 Q C 2.215 178.054 176.000 -0.269 0.000 0.982 231 Q CA 1.765 57.211 55.803 -0.595 0.000 0.850 231 Q CB -0.208 28.264 28.738 -0.443 0.000 0.901 231 Q HN 0.468 nan 8.270 nan 0.000 0.422 232 A N 0.804 123.486 122.820 -0.230 0.000 1.917 232 A HA -0.142 4.237 4.320 0.099 0.000 0.219 232 A C 2.289 179.807 177.584 -0.111 0.000 1.182 232 A CA 2.404 54.354 52.037 -0.146 0.000 0.633 232 A CB -0.855 18.061 19.000 -0.140 0.000 0.819 232 A HN 0.553 nan 8.150 nan 0.000 0.448 233 A N -1.463 121.287 122.820 -0.117 0.000 1.903 233 A HA -0.025 4.354 4.320 0.099 0.000 0.213 233 A C 2.099 179.659 177.584 -0.040 0.000 1.185 233 A CA 1.323 53.321 52.037 -0.066 0.000 0.628 233 A CB -0.309 18.661 19.000 -0.050 0.000 0.830 233 A HN 0.614 nan 8.150 nan 0.000 0.446 234 Q N -1.533 118.237 119.800 -0.049 0.000 2.297 234 Q HA 0.035 4.434 4.340 0.099 0.000 0.203 234 Q C -0.258 175.754 176.000 0.020 0.000 0.931 234 Q CA 0.459 56.270 55.803 0.013 0.000 0.885 234 Q CB 0.194 28.976 28.738 0.073 0.000 0.991 234 Q HN 0.689 nan 8.270 nan 0.000 0.498 235 Q N -0.614 119.178 119.800 -0.014 0.000 2.475 235 Q HA -0.178 4.221 4.340 0.099 0.000 0.280 235 Q C -0.028 175.981 176.000 0.014 0.000 1.234 235 Q CA 0.189 55.988 55.803 -0.006 0.000 0.873 235 Q CB -1.796 26.930 28.738 -0.021 0.000 1.256 235 Q HN 0.458 nan 8.270 nan 0.000 0.475 236 G N 0.094 108.965 108.800 0.118 0.000 2.671 236 G HA2 0.710 4.730 3.960 0.099 0.000 0.275 236 G HA3 0.710 4.730 3.960 0.099 0.000 0.275 236 G C -0.569 174.334 174.900 0.005 0.000 1.368 236 G CA -0.631 44.489 45.100 0.034 0.000 1.044 236 G HN 0.015 nan 8.290 nan 0.000 0.543 237 K N -1.314 118.974 120.400 -0.187 0.000 2.477 237 K HA 0.601 4.981 4.320 0.099 0.000 0.255 237 K C -1.613 174.727 176.600 -0.432 0.000 0.952 237 K CA -0.656 55.458 56.287 -0.288 0.000 0.826 237 K CB 2.993 35.371 32.500 -0.203 0.000 1.331 237 K HN 0.234 nan 8.250 nan 0.000 0.437 238 V N 1.300 120.871 119.914 -0.572 0.000 2.577 238 V HA 0.627 4.807 4.120 0.099 0.000 0.303 238 V C 0.111 175.889 176.094 -0.526 0.000 1.042 238 V CA -0.652 61.357 62.300 -0.484 0.000 0.872 238 V CB 1.601 33.123 31.823 -0.502 0.000 0.998 238 V HN 1.006 nan 8.190 nan 0.000 0.423 239 G N 3.031 111.587 108.800 -0.406 0.000 3.262 239 G HA2 0.885 4.904 3.960 0.099 0.000 0.229 239 G HA3 0.885 4.904 3.960 0.099 0.000 0.229 239 G C -1.360 173.745 174.900 0.341 0.000 1.280 239 G CA -0.656 44.391 45.100 -0.088 0.000 0.951 239 G HN 0.698 nan 8.290 nan 0.000 0.589 240 I N -0.991 119.814 120.570 0.391 0.000 2.827 240 I HA 0.556 4.786 4.170 0.099 0.000 0.298 240 I C -1.396 174.818 176.117 0.161 0.000 1.235 240 I CA -0.910 60.526 61.300 0.228 0.000 1.021 240 I CB 2.368 40.266 38.000 -0.169 0.000 1.259 240 I HN 0.288 nan 8.210 nan 0.000 0.427 241 V N 7.276 127.163 119.914 -0.044 0.000 2.398 241 V HA 0.515 4.694 4.120 0.099 0.000 0.286 241 V C -0.378 175.581 176.094 -0.225 0.000 1.026 241 V CA -0.401 61.770 62.300 -0.214 0.000 0.868 241 V CB 1.460 33.022 31.823 -0.436 0.000 0.982 241 V HN 0.441 nan 8.190 nan 0.000 0.443 242 L N 4.903 126.030 121.223 -0.160 0.000 2.386 242 L HA 0.583 4.982 4.340 0.099 0.000 0.271 242 L C -0.306 176.556 176.870 -0.012 0.000 0.993 242 L CA -0.834 53.908 54.840 -0.162 0.000 0.819 242 L CB 2.238 44.228 42.059 -0.115 0.000 1.294 242 L HN 0.671 nan 8.230 nan 0.000 0.414 243 D N 1.463 121.886 120.400 0.039 0.000 2.341 243 D HA 0.260 4.959 4.640 0.099 0.000 0.245 243 D C -1.043 175.555 176.300 0.498 0.000 1.106 243 D CA -0.085 54.053 54.000 0.229 0.000 0.905 243 D CB 2.432 43.368 40.800 0.227 0.000 1.202 243 D HN 0.198 nan 8.370 nan 0.000 0.426 244 F N 1.643 121.712 119.950 0.197 0.000 2.787 244 F HA 0.291 4.876 4.527 0.097 0.000 0.340 244 F C -1.618 174.160 175.800 -0.036 0.000 1.232 244 F CA -1.212 56.798 58.000 0.018 0.000 1.051 244 F CB 1.045 40.117 39.000 0.120 0.000 1.330 244 F HN 0.215 nan 8.300 nan 0.000 0.522 245 N N 4.008 122.560 118.700 -0.246 0.000 2.472 245 N HA 0.201 5.000 4.740 0.099 0.000 0.289 245 N C -0.889 174.199 175.510 -0.703 0.000 1.156 245 N CA -0.362 52.499 53.050 -0.316 0.000 0.940 245 N CB 1.995 40.458 38.487 -0.039 0.000 1.200 245 N HN 0.742 nan 8.380 nan 0.000 0.511 246 W N 1.824 122.674 121.300 -0.751 0.000 2.251 246 W HA 0.266 4.984 4.660 0.097 0.000 0.329 246 W C -1.217 174.900 176.519 -0.669 0.000 1.234 246 W CA -0.255 56.672 57.345 -0.696 0.000 1.228 246 W CB 0.495 29.680 29.460 -0.458 0.000 1.135 246 W HN 0.440 nan 8.180 nan 0.000 0.576 247 Y N 3.394 123.011 120.300 -1.139 0.000 2.350 247 Y HA 0.182 4.791 4.550 0.099 0.000 0.338 247 Y C -0.413 174.808 175.900 -1.133 0.000 0.961 247 Y CA -0.933 56.670 58.100 -0.828 0.000 1.100 247 Y CB 1.920 40.082 38.460 -0.497 0.000 1.179 247 Y HN 0.361 nan 8.280 nan 0.000 0.454 248 E N 2.247 122.237 120.200 -0.349 0.000 2.176 248 E HA 0.708 5.118 4.350 0.099 0.000 0.267 248 E C -0.972 175.717 176.600 0.148 0.000 0.893 248 E CA -0.740 55.671 56.400 0.018 0.000 0.761 248 E CB 1.327 31.270 29.700 0.405 0.000 1.133 248 E HN 0.709 nan 8.360 nan 0.000 0.409 249 A N 4.356 127.244 122.820 0.113 0.000 2.546 249 A HA 0.035 4.415 4.320 0.099 0.000 0.243 249 A C 0.936 178.609 177.584 0.148 0.000 1.063 249 A CA -0.116 51.977 52.037 0.092 0.000 0.757 249 A CB 0.112 19.148 19.000 0.060 0.000 0.991 249 A HN 0.883 nan 8.150 nan 0.000 0.503 250 L N 2.974 124.243 121.223 0.077 0.000 2.083 250 L HA -0.020 4.379 4.340 0.099 0.000 0.209 250 L C 1.337 178.162 176.870 -0.075 0.000 1.083 250 L CA 2.644 57.459 54.840 -0.042 0.000 0.752 250 L CB -0.470 41.543 42.059 -0.076 0.000 0.899 250 L HN 0.950 nan 8.230 nan 0.000 0.433 251 S N -2.805 112.879 115.700 -0.027 0.000 2.732 251 S HA 0.297 4.826 4.470 0.099 0.000 0.293 251 S C 0.284 174.887 174.600 0.004 0.000 1.159 251 S CA -0.438 57.748 58.200 -0.023 0.000 0.847 251 S CB 0.827 64.008 63.200 -0.031 0.000 1.169 251 S HN 0.097 nan 8.310 nan 0.000 0.501 252 N N 1.341 120.044 118.700 0.005 0.000 2.434 252 N HA 0.112 4.911 4.740 0.099 0.000 0.196 252 N C 0.419 175.936 175.510 0.012 0.000 1.183 252 N CA 0.274 53.333 53.050 0.016 0.000 0.849 252 N CB -0.427 38.069 38.487 0.016 0.000 0.992 252 N HN 0.715 nan 8.380 nan 0.000 0.460 253 S N -2.060 113.642 115.700 0.004 0.000 2.584 253 S HA 0.043 4.572 4.470 0.099 0.000 0.270 253 S C 1.448 176.050 174.600 0.005 0.000 1.346 253 S CA -0.240 57.961 58.200 0.001 0.000 1.018 253 S CB 0.859 64.056 63.200 -0.006 0.000 0.899 253 S HN 0.183 nan 8.310 nan 0.000 0.542 254 T N 1.792 116.348 114.554 0.004 0.000 2.684 254 T HA -0.114 4.295 4.350 0.099 0.000 0.267 254 T C 1.701 176.401 174.700 0.000 0.000 1.036 254 T CA 1.697 63.800 62.100 0.006 0.000 1.148 254 T CB -0.416 68.454 68.868 0.005 0.000 0.863 254 T HN 0.704 nan 8.240 nan 0.000 0.436 255 E N 1.182 121.378 120.200 -0.006 0.000 2.106 255 E HA -0.127 4.282 4.350 0.099 0.000 0.192 255 E C 1.976 178.564 176.600 -0.019 0.000 0.984 255 E CA 1.048 57.440 56.400 -0.013 0.000 0.806 255 E CB -0.284 29.407 29.700 -0.015 0.000 0.750 255 E HN 0.494 nan 8.360 nan 0.000 0.458 256 D N 0.703 121.093 120.400 -0.016 0.000 2.123 256 D HA -0.103 4.597 4.640 0.099 0.000 0.200 256 D C 2.039 178.330 176.300 -0.014 0.000 0.976 256 D CA 0.694 54.682 54.000 -0.019 0.000 0.831 256 D CB -0.127 40.665 40.800 -0.013 0.000 0.974 256 D HN 0.076 nan 8.370 nan 0.000 0.469 257 Q N 0.397 120.198 119.800 0.002 0.000 2.124 257 Q HA -0.047 4.352 4.340 0.099 0.000 0.202 257 Q C 2.171 178.170 176.000 -0.001 0.000 0.977 257 Q CA 1.133 56.944 55.803 0.013 0.000 0.850 257 Q CB -0.341 28.416 28.738 0.031 0.000 0.901 257 Q HN 0.248 nan 8.270 nan 0.000 0.429 258 A N 1.035 123.851 122.820 -0.006 0.000 1.898 258 A HA -0.058 4.321 4.320 0.099 0.000 0.216 258 A C 2.337 179.900 177.584 -0.035 0.000 1.181 258 A CA 1.774 53.805 52.037 -0.010 0.000 0.620 258 A CB -0.602 18.394 19.000 -0.007 0.000 0.819 258 A HN 0.361 nan 8.150 nan 0.000 0.442 259 A N -0.006 122.782 122.820 -0.052 0.000 1.877 259 A HA 0.155 4.534 4.320 0.099 0.000 0.216 259 A C 2.530 180.033 177.584 -0.135 0.000 1.186 259 A CA 2.142 54.125 52.037 -0.090 0.000 0.620 259 A CB -1.122 17.821 19.000 -0.094 0.000 0.822 259 A HN 1.088 nan 8.150 nan 0.000 0.443 260 A N -1.042 121.707 122.820 -0.118 0.000 1.940 260 A HA -0.229 4.150 4.320 0.099 0.000 0.219 260 A C 2.159 179.635 177.584 -0.180 0.000 1.176 260 A CA 2.260 54.200 52.037 -0.163 0.000 0.631 260 A CB -0.494 18.430 19.000 -0.126 0.000 0.814 260 A HN 0.548 nan 8.150 nan 0.000 0.446 261 Q N -0.196 119.544 119.800 -0.100 0.000 2.123 261 Q HA -0.050 4.350 4.340 0.099 0.000 0.199 261 Q C 2.161 178.124 176.000 -0.062 0.000 0.966 261 Q CA 1.600 57.370 55.803 -0.054 0.000 0.845 261 Q CB -0.320 28.431 28.738 0.022 0.000 0.907 261 Q HN 0.638 nan 8.270 nan 0.000 0.439 262 R N -0.501 119.958 120.500 -0.068 0.000 2.091 262 R HA -0.125 4.275 4.340 0.099 0.000 0.238 262 R C 2.156 178.357 176.300 -0.165 0.000 1.136 262 R CA 1.281 57.359 56.100 -0.037 0.000 0.959 262 R CB -0.492 29.796 30.300 -0.020 0.000 0.856 262 R HN 0.367 nan 8.270 nan 0.000 0.437 263 A N 1.148 123.763 122.820 -0.342 0.000 1.877 263 A HA -0.197 4.183 4.320 0.099 0.000 0.216 263 A C 2.115 179.383 177.584 -0.526 0.000 1.186 263 A CA 1.352 52.967 52.037 -0.703 0.000 0.620 263 A CB -0.396 17.970 19.000 -1.056 0.000 0.822 263 A HN 0.260 nan 8.150 nan 0.000 0.443 264 R N -0.252 120.121 120.500 -0.212 0.000 2.083 264 R HA -0.140 4.259 4.340 0.099 0.000 0.237 264 R C 1.760 178.069 176.300 0.014 0.000 1.137 264 R CA 1.597 57.708 56.100 0.019 0.000 0.951 264 R CB -0.488 29.717 30.300 -0.159 0.000 0.851 264 R HN 0.488 nan 8.270 nan 0.000 0.434 265 D N 0.106 120.491 120.400 -0.025 0.000 2.097 265 D HA -0.150 4.550 4.640 0.099 0.000 0.195 265 D C 1.709 177.914 176.300 -0.158 0.000 0.989 265 D CA 1.267 55.249 54.000 -0.030 0.000 0.827 265 D CB -0.235 40.525 40.800 -0.067 0.000 0.966 265 D HN 0.125 nan 8.370 nan 0.000 0.456 266 F N -0.230 119.443 119.950 -0.461 0.000 2.365 266 F HA -0.071 4.515 4.527 0.098 0.000 0.300 266 F C 2.337 177.992 175.800 -0.242 0.000 1.090 266 F CA 0.955 58.550 58.000 -0.675 0.000 1.408 266 F CB -0.113 37.815 39.000 -1.787 0.000 1.060 266 F HN 0.129 nan 8.300 nan 0.000 0.534 267 H N -1.472 117.567 119.070 -0.052 0.000 2.316 267 H HA 0.027 4.642 4.556 0.098 0.000 0.314 267 H C 1.947 177.521 175.328 0.411 0.000 1.057 267 H CA 1.294 57.564 56.048 0.370 0.000 1.402 267 H CB 0.095 30.187 29.762 0.549 0.000 1.443 267 H HN 0.087 nan 8.280 nan 0.000 0.559 268 I N 0.012 120.825 120.570 0.406 0.000 3.339 268 I HA 0.209 4.439 4.170 0.099 0.000 0.285 268 I C 2.291 178.510 176.117 0.169 0.000 1.201 268 I CA 1.033 62.438 61.300 0.175 0.000 1.434 268 I CB -0.135 37.573 38.000 -0.486 0.000 1.152 268 I HN 0.372 nan 8.210 nan 0.000 0.443 269 G N -0.017 108.893 108.800 0.183 0.000 2.448 269 G HA2 -0.304 3.715 3.960 0.099 0.000 0.219 269 G HA3 -0.304 3.715 3.960 0.099 0.000 0.219 269 G C 1.448 176.475 174.900 0.212 0.000 1.127 269 G CA 0.597 45.827 45.100 0.216 0.000 0.766 269 G HN 0.503 nan 8.290 nan 0.000 0.552 270 W N 1.067 122.346 121.300 -0.036 0.000 2.305 270 W HA -0.158 4.562 4.660 0.100 0.000 0.308 270 W C 1.881 178.222 176.519 -0.297 0.000 1.226 270 W CA 1.257 58.499 57.345 -0.170 0.000 1.253 270 W CB -0.555 28.732 29.460 -0.288 0.000 1.146 270 W HN 0.391 nan 8.180 nan 0.000 0.507 271 Y N -1.878 118.517 120.300 0.157 0.000 2.500 271 Y HA 0.094 4.705 4.550 0.102 0.000 0.284 271 Y C 2.512 178.338 175.900 -0.123 0.000 1.118 271 Y CA 0.746 58.810 58.100 -0.059 0.000 1.241 271 Y CB -0.872 37.485 38.460 -0.172 0.000 1.171 271 Y HN -0.269 nan 8.280 nan 0.000 0.540 272 L N -0.155 121.044 121.223 -0.041 0.000 2.179 272 L HA -0.159 4.240 4.340 0.099 0.000 0.208 272 L C 1.672 178.365 176.870 -0.294 0.000 1.096 272 L CA 1.103 55.756 54.840 -0.311 0.000 0.779 272 L CB -0.314 41.315 42.059 -0.716 0.000 0.922 272 L HN 0.311 nan 8.230 nan 0.000 0.443 273 D N 0.142 120.491 120.400 -0.086 0.000 2.104 273 D HA -0.150 4.550 4.640 0.099 0.000 0.194 273 D C -0.526 175.622 176.300 -0.253 0.000 0.994 273 D CA 1.459 55.425 54.000 -0.058 0.000 0.830 273 D CB -1.048 39.774 40.800 0.036 0.000 0.959 273 D HN 0.263 nan 8.370 nan 0.000 0.452 274 P HA -0.083 nan 4.420 nan 0.000 0.215 274 P C 1.840 178.947 177.300 -0.321 0.000 1.157 274 P CA 0.805 63.677 63.100 -0.381 0.000 0.868 274 P CB -0.048 31.410 31.700 -0.403 0.000 0.788 275 L N -1.615 119.471 121.223 -0.229 0.000 2.141 275 L HA -0.107 4.292 4.340 0.099 0.000 0.209 275 L C 2.116 178.895 176.870 -0.152 0.000 1.094 275 L CA 1.069 55.800 54.840 -0.183 0.000 0.763 275 L CB -0.494 41.465 42.059 -0.167 0.000 0.908 275 L HN -0.024 nan 8.230 nan 0.000 0.437 276 I N -0.917 119.560 120.570 -0.155 0.000 2.810 276 I HA -0.034 4.195 4.170 0.099 0.000 0.262 276 I C 1.368 177.442 176.117 -0.071 0.000 1.131 276 I CA 0.917 62.169 61.300 -0.080 0.000 1.453 276 I CB -0.585 37.406 38.000 -0.015 0.000 1.161 276 I HN 0.293 nan 8.210 nan 0.000 0.444 277 N N 0.500 119.115 118.700 -0.143 0.000 2.197 277 N HA 0.121 4.920 4.740 0.099 0.000 0.201 277 N C 1.340 176.712 175.510 -0.229 0.000 1.148 277 N CA 0.890 53.834 53.050 -0.177 0.000 0.883 277 N CB 1.176 39.505 38.487 -0.262 0.000 1.012 277 N HN 0.371 nan 8.380 nan 0.000 0.507 278 G N 1.488 110.118 108.800 -0.283 0.000 2.160 278 G HA2 -0.267 3.752 3.960 0.099 0.000 0.251 278 G HA3 -0.267 3.752 3.960 0.099 0.000 0.251 278 G C -0.268 174.515 174.900 -0.194 0.000 1.008 278 G CA 1.108 46.050 45.100 -0.263 0.000 0.724 278 G HN 0.734 nan 8.290 nan 0.000 0.514 279 H N -3.564 115.429 119.070 -0.128 0.000 3.037 279 H HA 0.675 5.291 4.556 0.100 0.000 0.355 279 H C -0.555 174.785 175.328 0.019 0.000 1.263 279 H CA -1.699 54.331 56.048 -0.029 0.000 1.129 279 H CB 0.282 30.073 29.762 0.048 0.000 1.861 279 H HN 0.062 nan 8.280 nan 0.000 0.546 280 Y N 0.761 121.268 120.300 0.345 0.000 2.379 280 Y HA 0.243 4.852 4.550 0.098 0.000 0.337 280 Y C -1.943 174.109 175.900 0.253 0.000 1.238 280 Y CA -1.989 56.255 58.100 0.241 0.000 1.405 280 Y CB 0.106 38.683 38.460 0.195 0.000 1.310 280 Y HN 0.564 nan 8.280 nan 0.000 0.569 281 P HA -0.082 nan 4.420 nan 0.000 0.265 281 P C 0.227 177.583 177.300 0.093 0.000 1.187 281 P CA 0.194 63.396 63.100 0.170 0.000 0.766 281 P CB 0.675 32.380 31.700 0.010 0.000 0.820 282 Q N 3.364 123.211 119.800 0.079 0.000 2.096 282 Q HA -0.189 4.211 4.340 0.099 0.000 0.204 282 Q C 1.569 177.548 176.000 -0.034 0.000 0.982 282 Q CA 1.786 57.595 55.803 0.010 0.000 0.850 282 Q CB -1.077 27.657 28.738 -0.007 0.000 0.901 282 Q HN 0.430 nan 8.270 nan 0.000 0.422 283 I N -0.503 120.034 120.570 -0.054 0.000 2.286 283 I HA -0.216 4.013 4.170 0.099 0.000 0.248 283 I C 1.835 177.864 176.117 -0.146 0.000 1.115 283 I CA 1.378 62.642 61.300 -0.061 0.000 1.392 283 I CB -0.140 37.849 38.000 -0.017 0.000 1.065 283 I HN 0.314 nan 8.210 nan 0.000 0.418 284 M N -0.898 118.487 119.600 -0.360 0.000 2.132 284 M HA -0.228 4.311 4.480 0.099 0.000 0.263 284 M C 2.256 178.386 176.300 -0.284 0.000 1.065 284 M CA 1.652 56.625 55.300 -0.544 0.000 1.122 284 M CB -0.576 31.565 32.600 -0.765 0.000 1.365 284 M HN 0.266 nan 8.290 nan 0.000 0.411 285 Q N 0.486 120.188 119.800 -0.163 0.000 2.061 285 Q HA -0.200 4.199 4.340 0.099 0.000 0.204 285 Q C 1.586 177.534 176.000 -0.086 0.000 0.984 285 Q CA 1.429 57.173 55.803 -0.099 0.000 0.846 285 Q CB -0.190 28.536 28.738 -0.019 0.000 0.902 285 Q HN 0.492 nan 8.270 nan 0.000 0.421 286 D N 0.210 120.572 120.400 -0.062 0.000 2.144 286 D HA -0.083 4.616 4.640 0.099 0.000 0.200 286 D C 1.858 178.142 176.300 -0.027 0.000 0.978 286 D CA 0.977 54.956 54.000 -0.036 0.000 0.833 286 D CB 0.049 40.838 40.800 -0.019 0.000 0.961 286 D HN 0.223 nan 8.370 nan 0.000 0.470 287 L N -0.138 121.080 121.223 -0.008 0.000 2.253 287 L HA 0.021 4.420 4.340 0.099 0.000 0.205 287 L C 2.214 179.078 176.870 -0.010 0.000 1.078 287 L CA 0.295 55.153 54.840 0.031 0.000 0.805 287 L CB 0.148 42.294 42.059 0.146 0.000 0.963 287 L HN -0.115 nan 8.230 nan 0.000 0.459 288 V N -0.941 118.923 119.914 -0.082 0.000 2.878 288 V HA -0.036 4.144 4.120 0.099 0.000 0.250 288 V C 1.307 177.274 176.094 -0.211 0.000 1.075 288 V CA 0.484 62.660 62.300 -0.207 0.000 1.096 288 V CB -0.335 31.187 31.823 -0.500 0.000 0.724 288 V HN 0.411 nan 8.190 nan 0.000 0.467 289 K N 0.677 120.978 120.400 -0.166 0.000 1.721 289 K HA -0.354 4.025 4.320 0.099 0.000 0.121 289 K C 1.307 177.820 176.600 -0.144 0.000 1.152 289 K CA 2.002 58.215 56.287 -0.124 0.000 0.360 289 K CB -1.634 30.818 32.500 -0.080 0.000 0.626 289 K HN 0.551 nan 8.250 nan 0.000 0.878 290 D N 1.466 121.801 120.400 -0.109 0.000 2.309 290 D HA -0.149 4.550 4.640 0.099 0.000 0.212 290 D C 1.523 177.747 176.300 -0.126 0.000 0.968 290 D CA 1.416 55.356 54.000 -0.099 0.000 0.882 290 D CB -0.203 40.559 40.800 -0.064 0.000 0.918 290 D HN 0.350 nan 8.370 nan 0.000 0.503 291 R N -0.636 119.765 120.500 -0.166 0.000 2.299 291 R HA 0.167 4.566 4.340 0.099 0.000 0.197 291 R C 0.294 176.404 176.300 -0.316 0.000 0.971 291 R CA -0.307 55.685 56.100 -0.180 0.000 1.030 291 R CB 0.132 30.344 30.300 -0.147 0.000 0.932 291 R HN 0.114 nan 8.270 nan 0.000 0.477 292 L N 2.171 123.158 121.223 -0.395 0.000 2.257 292 L HA 0.352 4.751 4.340 0.099 0.000 0.290 292 L C -2.439 174.247 176.870 -0.307 0.000 1.044 292 L CA -2.386 52.178 54.840 -0.460 0.000 0.810 292 L CB 0.958 42.689 42.059 -0.547 0.000 1.193 292 L HN -0.214 nan 8.230 nan 0.000 0.425 293 P HA 0.103 nan 4.420 nan 0.000 0.268 293 P C -1.359 175.721 177.300 -0.367 0.000 1.208 293 P CA -0.039 62.766 63.100 -0.492 0.000 0.777 293 P CB 0.441 31.491 31.700 -1.085 0.000 0.875 294 K N 2.053 122.302 120.400 -0.251 0.000 2.235 294 K HA 0.413 4.792 4.320 0.099 0.000 0.266 294 K C -0.590 176.006 176.600 -0.007 0.000 0.980 294 K CA -0.298 55.957 56.287 -0.053 0.000 0.849 294 K CB 0.194 32.699 32.500 0.008 0.000 1.098 294 K HN 0.242 nan 8.250 nan 0.000 0.445 295 F N 1.595 121.693 119.950 0.247 0.000 2.529 295 F HA 0.036 4.622 4.527 0.098 0.000 0.365 295 F C 1.521 177.382 175.800 0.102 0.000 1.102 295 F CA -0.175 57.935 58.000 0.183 0.000 1.271 295 F CB 0.255 39.292 39.000 0.061 0.000 1.120 295 F HN 0.496 nan 8.300 nan 0.000 0.579 296 T N 1.026 115.743 114.554 0.271 0.000 2.802 296 T HA 0.134 4.543 4.350 0.099 0.000 0.305 296 T C -1.843 172.946 174.700 0.147 0.000 1.053 296 T CA -1.425 60.773 62.100 0.164 0.000 1.058 296 T CB 0.965 69.905 68.868 0.119 0.000 0.988 296 T HN 0.312 nan 8.240 nan 0.000 0.539 297 P HA -0.093 nan 4.420 nan 0.000 0.216 297 P C 1.294 178.618 177.300 0.040 0.000 1.153 297 P CA 1.107 64.244 63.100 0.061 0.000 0.858 297 P CB 0.036 31.762 31.700 0.044 0.000 0.789 298 E N -0.502 119.724 120.200 0.045 0.000 2.077 298 E HA -0.184 4.225 4.350 0.099 0.000 0.193 298 E C 2.184 178.798 176.600 0.024 0.000 0.989 298 E CA 1.235 57.652 56.400 0.028 0.000 0.800 298 E CB -0.833 28.887 29.700 0.034 0.000 0.746 298 E HN 0.385 nan 8.360 nan 0.000 0.452 299 Q N -0.126 119.714 119.800 0.066 0.000 2.079 299 Q HA -0.043 4.357 4.340 0.099 0.000 0.200 299 Q C 2.219 178.178 176.000 -0.068 0.000 0.974 299 Q CA 1.299 57.146 55.803 0.073 0.000 0.840 299 Q CB -0.203 28.681 28.738 0.243 0.000 0.898 299 Q HN 0.312 nan 8.270 nan 0.000 0.430 300 A N 1.082 123.855 122.820 -0.079 0.000 1.940 300 A HA -0.220 4.159 4.320 0.099 0.000 0.219 300 A C 2.052 179.510 177.584 -0.210 0.000 1.176 300 A CA 1.688 53.556 52.037 -0.281 0.000 0.631 300 A CB -0.370 18.561 19.000 -0.114 0.000 0.814 300 A HN 0.105 nan 8.150 nan 0.000 0.446 301 R N -0.756 119.684 120.500 -0.101 0.000 2.148 301 R HA 0.051 4.450 4.340 0.099 0.000 0.223 301 R C 1.745 177.997 176.300 -0.079 0.000 1.088 301 R CA 1.096 57.150 56.100 -0.076 0.000 0.985 301 R CB -0.797 29.480 30.300 -0.038 0.000 0.880 301 R HN 0.427 nan 8.270 nan 0.000 0.451 302 L N -0.572 120.604 121.223 -0.078 0.000 2.072 302 L HA -0.025 4.374 4.340 0.099 0.000 0.205 302 L C 1.856 178.676 176.870 -0.082 0.000 1.079 302 L CA 1.369 56.172 54.840 -0.062 0.000 0.752 302 L CB -0.245 41.795 42.059 -0.033 0.000 0.906 302 L HN 0.015 nan 8.230 nan 0.000 0.436 303 V N -0.793 119.025 119.914 -0.161 0.000 2.407 303 V HA -0.156 4.023 4.120 0.099 0.000 0.245 303 V C 1.403 177.398 176.094 -0.164 0.000 1.041 303 V CA 0.782 62.972 62.300 -0.185 0.000 1.040 303 V CB -0.623 30.935 31.823 -0.441 0.000 0.671 303 V HN 0.314 nan 8.190 nan 0.000 0.455 304 K N 0.572 120.854 120.400 -0.198 0.000 2.451 304 K HA 0.222 4.602 4.320 0.099 0.000 0.280 304 K C 1.116 177.665 176.600 -0.086 0.000 1.020 304 K CA 0.861 57.059 56.287 -0.148 0.000 1.008 304 K CB 0.214 32.634 32.500 -0.134 0.000 0.917 304 K HN 0.480 nan 8.250 nan 0.000 0.478 305 G N 2.386 111.145 108.800 -0.068 0.000 2.162 305 G HA2 -0.323 3.696 3.960 0.099 0.000 0.260 305 G HA3 -0.323 3.696 3.960 0.099 0.000 0.260 305 G C 0.530 175.414 174.900 -0.027 0.000 0.976 305 G CA 0.773 45.847 45.100 -0.043 0.000 0.655 305 G HN 0.769 nan 8.290 nan 0.000 0.533 306 S N -1.033 114.667 115.700 -0.001 0.000 2.603 306 S HA 0.651 5.181 4.470 0.099 0.000 0.220 306 S C 0.966 175.671 174.600 0.175 0.000 0.967 306 S CA 1.069 59.305 58.200 0.060 0.000 0.920 306 S CB 0.528 63.792 63.200 0.106 0.000 0.773 306 S HN 1.870 nan 8.310 nan 0.000 0.529 307 A N 1.015 123.882 122.820 0.078 0.000 2.304 307 A HA 0.579 4.958 4.320 0.099 0.000 0.314 307 A C 0.306 177.825 177.584 -0.109 0.000 1.187 307 A CA -0.701 51.348 52.037 0.019 0.000 0.810 307 A CB 0.836 19.819 19.000 -0.028 0.000 1.183 307 A HN 0.141 nan 8.150 nan 0.000 0.487 308 D N 0.598 120.828 120.400 -0.284 0.000 2.224 308 D HA 0.036 4.735 4.640 0.099 0.000 0.205 308 D C -0.078 176.062 176.300 -0.266 0.000 0.965 308 D CA 2.100 55.898 54.000 -0.336 0.000 0.852 308 D CB -0.040 40.458 40.800 -0.503 0.000 0.947 308 D HN 0.677 nan 8.370 nan 0.000 0.494 309 Y N -1.689 118.631 120.300 0.033 0.000 2.625 309 Y HA 0.517 5.126 4.550 0.099 0.000 0.338 309 Y C -0.967 174.996 175.900 0.105 0.000 1.123 309 Y CA -1.713 56.430 58.100 0.073 0.000 1.046 309 Y CB 0.860 39.379 38.460 0.097 0.000 1.299 309 Y HN -0.369 nan 8.280 nan 0.000 0.464 310 I N 2.285 123.069 120.570 0.357 0.000 2.355 310 I HA 0.452 4.681 4.170 0.099 0.000 0.288 310 I C 0.538 176.824 176.117 0.282 0.000 0.999 310 I CA -0.709 60.739 61.300 0.247 0.000 1.163 310 I CB 0.948 39.017 38.000 0.115 0.000 1.316 310 I HN 0.929 nan 8.210 nan 0.000 0.454 311 G N 7.358 116.335 108.800 0.296 0.000 2.355 311 G HA2 0.484 4.503 3.960 0.099 0.000 0.276 311 G HA3 0.484 4.503 3.960 0.099 0.000 0.276 311 G C -0.266 174.650 174.900 0.026 0.000 1.198 311 G CA -0.261 44.900 45.100 0.102 0.000 0.876 311 G HN 0.392 nan 8.290 nan 0.000 0.478 312 I N 2.533 123.133 120.570 0.051 0.000 2.389 312 I HA 0.221 4.451 4.170 0.099 0.000 0.288 312 I C -0.728 175.409 176.117 0.033 0.000 0.999 312 I CA -1.291 60.063 61.300 0.091 0.000 1.129 312 I CB 1.559 39.672 38.000 0.189 0.000 1.288 312 I HN 0.297 nan 8.210 nan 0.000 0.444 313 N N 5.900 124.608 118.700 0.013 0.000 2.414 313 N HA 0.242 5.042 4.740 0.099 0.000 0.256 313 N C -0.311 175.198 175.510 -0.002 0.000 1.029 313 N CA -0.221 52.797 53.050 -0.053 0.000 0.948 313 N CB 1.314 39.762 38.487 -0.065 0.000 1.102 313 N HN 0.412 nan 8.380 nan 0.000 0.496 314 Q N 2.425 122.164 119.800 -0.100 0.000 2.321 314 Q HA 0.290 4.690 4.340 0.099 0.000 0.270 314 Q C -0.813 175.140 176.000 -0.077 0.000 1.032 314 Q CA -0.351 55.459 55.803 0.011 0.000 0.784 314 Q CB 1.212 30.004 28.738 0.091 0.000 1.264 314 Q HN 0.656 nan 8.270 nan 0.000 0.448 315 Y N 0.757 121.238 120.300 0.301 0.000 2.701 315 Y HA 0.224 4.831 4.550 0.095 0.000 0.275 315 Y C 1.014 177.181 175.900 0.444 0.000 1.133 315 Y CA 0.207 58.558 58.100 0.420 0.000 1.241 315 Y CB 1.602 40.395 38.460 0.555 0.000 1.389 315 Y HN 0.541 nan 8.280 nan 0.000 0.486 316 T N -0.724 114.116 114.554 0.478 0.000 2.645 316 T HA 0.824 5.234 4.350 0.099 0.000 0.300 316 T C -1.897 172.862 174.700 0.099 0.000 1.210 316 T CA -0.083 62.227 62.100 0.349 0.000 1.034 316 T CB 1.314 70.480 68.868 0.496 0.000 1.537 316 T HN 0.129 nan 8.240 nan 0.000 0.492 317 A N 0.670 123.494 122.820 0.006 0.000 2.587 317 A HA 0.847 5.227 4.320 0.099 0.000 0.293 317 A C -1.150 176.340 177.584 -0.156 0.000 1.087 317 A CA -0.555 51.374 52.037 -0.179 0.000 0.692 317 A CB 1.740 20.488 19.000 -0.421 0.000 1.291 317 A HN 0.819 nan 8.150 nan 0.000 0.407 318 S N -0.584 114.964 115.700 -0.253 0.000 2.564 318 S HA 0.662 5.191 4.470 0.099 0.000 0.274 318 S C -1.520 172.871 174.600 -0.347 0.000 1.124 318 S CA -0.404 57.614 58.200 -0.304 0.000 0.869 318 S CB 0.844 63.998 63.200 -0.078 0.000 1.105 318 S HN 0.486 nan 8.310 nan 0.000 0.472 319 Y N 1.564 121.746 120.300 -0.197 0.000 2.304 319 Y HA 0.497 5.107 4.550 0.100 0.000 0.327 319 Y C 0.552 176.340 175.900 -0.187 0.000 1.209 319 Y CA -0.396 57.633 58.100 -0.119 0.000 1.299 319 Y CB 0.527 38.937 38.460 -0.085 0.000 1.249 319 Y HN 0.310 nan 8.280 nan 0.000 0.519 320 M N 2.964 122.586 119.600 0.036 0.000 2.393 320 M HA 0.338 4.877 4.480 0.099 0.000 0.316 320 M C -0.834 175.430 176.300 -0.060 0.000 1.087 320 M CA -0.934 54.307 55.300 -0.098 0.000 0.937 320 M CB 2.054 34.563 32.600 -0.151 0.000 1.668 320 M HN 0.610 nan 8.290 nan 0.000 0.438 321 K N 0.853 121.202 120.400 -0.086 0.000 2.270 321 K HA 0.800 5.180 4.320 0.099 0.000 0.255 321 K C -0.411 176.148 176.600 -0.069 0.000 0.936 321 K CA -0.420 55.831 56.287 -0.060 0.000 0.809 321 K CB 2.026 34.499 32.500 -0.045 0.000 1.131 321 K HN 0.881 nan 8.250 nan 0.000 0.427 322 G N 1.938 110.707 108.800 -0.053 0.000 2.600 322 G HA2 0.454 4.473 3.960 0.099 0.000 0.303 322 G HA3 0.454 4.473 3.960 0.099 0.000 0.303 322 G C -1.368 173.511 174.900 -0.036 0.000 1.253 322 G CA -0.469 44.601 45.100 -0.051 0.000 0.974 322 G HN 0.568 nan 8.290 nan 0.000 0.483 323 Q N -0.501 119.279 119.800 -0.034 0.000 3.022 323 Q HA 0.423 4.823 4.340 0.099 0.000 0.313 323 Q C -0.758 175.229 176.000 -0.023 0.000 1.018 323 Q CA -1.013 54.775 55.803 -0.025 0.000 0.799 323 Q CB 0.480 29.204 28.738 -0.023 0.000 1.498 323 Q HN 0.431 nan 8.270 nan 0.000 0.494 324 Q N 0.803 120.592 119.800 -0.018 0.000 2.330 324 Q HA 0.214 4.613 4.340 0.099 0.000 0.279 324 Q C -0.392 175.598 176.000 -0.017 0.000 1.024 324 Q CA 0.113 55.907 55.803 -0.015 0.000 0.900 324 Q CB 0.328 29.059 28.738 -0.012 0.000 1.221 324 Q HN 0.582 nan 8.270 nan 0.000 0.396 325 L N 5.184 126.398 121.223 -0.015 0.000 2.453 325 L HA 0.120 4.520 4.340 0.099 0.000 0.272 325 L C 0.555 177.416 176.870 -0.014 0.000 1.182 325 L CA 0.398 55.229 54.840 -0.015 0.000 0.858 325 L CB 0.157 42.211 42.059 -0.009 0.000 1.120 325 L HN 0.580 nan 8.230 nan 0.000 0.474 326 M N 1.772 121.362 119.600 -0.016 0.000 2.572 326 M HA 0.455 4.994 4.480 0.099 0.000 0.299 326 M C -0.898 175.394 176.300 -0.014 0.000 1.205 326 M CA -1.078 54.214 55.300 -0.014 0.000 0.876 326 M CB 1.928 34.519 32.600 -0.015 0.000 1.728 326 M HN 0.315 nan 8.290 nan 0.000 0.458 327 Q N 2.996 122.789 119.800 -0.012 0.000 2.311 327 Q HA 0.238 4.637 4.340 0.099 0.000 0.272 327 Q C -1.310 174.682 176.000 -0.012 0.000 1.012 327 Q CA 0.869 56.666 55.803 -0.011 0.000 0.891 327 Q CB 0.644 29.376 28.738 -0.010 0.000 1.201 327 Q HN 0.719 nan 8.270 nan 0.000 0.391 328 Q N 1.227 121.020 119.800 -0.013 0.000 2.377 328 Q HA 0.482 4.881 4.340 0.099 0.000 0.279 328 Q C -1.073 174.922 176.000 -0.009 0.000 1.049 328 Q CA -1.004 54.791 55.803 -0.013 0.000 0.825 328 Q CB 1.077 29.804 28.738 -0.018 0.000 1.401 328 Q HN 0.435 nan 8.270 nan 0.000 0.404 329 T N 3.790 118.339 114.554 -0.007 0.000 2.902 329 T HA 0.189 4.598 4.350 0.099 0.000 0.301 329 T C -2.190 172.510 174.700 0.001 0.000 1.012 329 T CA -0.357 61.741 62.100 -0.003 0.000 1.151 329 T CB -0.001 68.866 68.868 -0.002 0.000 0.946 329 T HN 0.397 nan 8.240 nan 0.000 0.542 330 P HA 0.173 nan 4.420 nan 0.000 0.268 330 P C 0.745 178.061 177.300 0.026 0.000 1.204 330 P CA -0.185 62.928 63.100 0.022 0.000 0.768 330 P CB 0.677 32.395 31.700 0.030 0.000 0.842 331 T N -1.888 112.683 114.554 0.028 0.000 3.177 331 T HA 0.255 4.665 4.350 0.099 0.000 0.262 331 T C 0.419 175.144 174.700 0.042 0.000 0.959 331 T CA 0.339 62.454 62.100 0.024 0.000 0.996 331 T CB -0.080 68.789 68.868 0.001 0.000 1.185 331 T HN 0.509 nan 8.240 nan 0.000 0.486 332 S N -0.455 115.273 115.700 0.047 0.000 2.565 332 S HA 0.462 4.991 4.470 0.099 0.000 0.269 332 S C 0.231 174.902 174.600 0.117 0.000 1.153 332 S CA -0.462 57.783 58.200 0.076 0.000 0.835 332 S CB 1.027 64.241 63.200 0.023 0.000 1.122 332 S HN 0.224 nan 8.310 nan 0.000 0.462 333 Y N 2.660 122.974 120.300 0.023 0.000 2.102 333 Y HA -0.182 4.427 4.550 0.099 0.000 0.280 333 Y C 2.258 178.166 175.900 0.013 0.000 1.178 333 Y CA 2.695 60.804 58.100 0.015 0.000 1.146 333 Y CB -0.914 37.396 38.460 -0.250 0.000 0.968 333 Y HN 0.703 nan 8.280 nan 0.000 0.504 334 S N 0.394 115.881 115.700 -0.354 0.000 2.370 334 S HA -0.206 4.324 4.470 0.099 0.000 0.226 334 S C 2.200 176.385 174.600 -0.692 0.000 1.033 334 S CA 1.265 59.007 58.200 -0.763 0.000 1.011 334 S CB -0.836 62.102 63.200 -0.436 0.000 0.852 334 S HN 0.679 nan 8.310 nan 0.000 0.457 335 A N 1.335 123.956 122.820 -0.331 0.000 2.067 335 A HA -0.037 4.342 4.320 0.099 0.000 0.217 335 A C 1.606 179.072 177.584 -0.197 0.000 1.156 335 A CA 0.976 52.877 52.037 -0.227 0.000 0.683 335 A CB -0.355 18.574 19.000 -0.118 0.000 0.808 335 A HN 0.282 nan 8.150 nan 0.000 0.455 336 D N -0.761 119.537 120.400 -0.170 0.000 2.263 336 D HA -0.155 4.544 4.640 0.099 0.000 0.208 336 D C 1.274 177.323 176.300 -0.418 0.000 0.971 336 D CA 0.852 54.763 54.000 -0.147 0.000 0.867 336 D CB -0.240 40.595 40.800 0.059 0.000 0.929 336 D HN 0.705 nan 8.370 nan 0.000 0.492 337 W N 0.947 121.653 121.300 -0.991 0.000 2.425 337 W HA 0.042 4.760 4.660 0.097 0.000 0.277 337 W C 0.783 176.970 176.519 -0.554 0.000 1.231 337 W CA 0.063 56.721 57.345 -1.144 0.000 1.248 337 W CB -0.833 28.087 29.460 -0.900 0.000 1.117 337 W HN 0.075 nan 8.180 nan 0.000 0.568 338 Q N -0.489 119.216 119.800 -0.158 0.000 2.452 338 Q HA -0.147 4.252 4.340 0.099 0.000 0.318 338 Q C -0.325 175.617 176.000 -0.097 0.000 1.386 338 Q CA 0.750 56.487 55.803 -0.110 0.000 0.872 338 Q CB -2.355 26.332 28.738 -0.084 0.000 1.151 338 Q HN 0.237 nan 8.270 nan 0.000 0.417 339 V N -4.145 115.701 119.914 -0.114 0.000 3.126 339 V HA 0.873 5.053 4.120 0.099 0.000 0.314 339 V C 0.013 176.025 176.094 -0.137 0.000 1.138 339 V CA -0.728 61.487 62.300 -0.142 0.000 1.034 339 V CB 2.631 34.328 31.823 -0.210 0.000 1.075 339 V HN 0.103 nan 8.190 nan 0.000 0.442 340 T N 1.807 116.279 114.554 -0.137 0.000 2.809 340 T HA 0.601 5.011 4.350 0.099 0.000 0.284 340 T C -1.047 173.592 174.700 -0.102 0.000 0.992 340 T CA -0.035 62.033 62.100 -0.053 0.000 0.957 340 T CB 0.766 69.622 68.868 -0.020 0.000 0.942 340 T HN 0.581 nan 8.240 nan 0.000 0.439 341 Y N 1.763 122.023 120.300 -0.068 0.000 2.425 341 Y HA 0.458 5.068 4.550 0.100 0.000 0.331 341 Y C 0.426 176.207 175.900 -0.197 0.000 1.157 341 Y CA -0.405 57.602 58.100 -0.153 0.000 1.372 341 Y CB 0.593 39.018 38.460 -0.059 0.000 1.253 341 Y HN 0.279 nan 8.280 nan 0.000 0.536 342 V N 4.359 124.121 119.914 -0.252 0.000 2.686 342 V HA 0.242 4.422 4.120 0.099 0.000 0.306 342 V C -0.711 175.172 176.094 -0.352 0.000 1.065 342 V CA -0.953 61.260 62.300 -0.145 0.000 0.894 342 V CB 1.638 33.454 31.823 -0.013 0.000 1.004 342 V HN 0.632 nan 8.190 nan 0.000 0.424 343 F N 2.443 122.480 119.950 0.146 0.000 2.668 343 F HA 0.738 5.325 4.527 0.100 0.000 0.301 343 F C 0.781 176.690 175.800 0.182 0.000 1.106 343 F CA 0.045 58.073 58.000 0.046 0.000 1.289 343 F CB 0.842 39.705 39.000 -0.229 0.000 1.006 343 F HN 0.543 nan 8.300 nan 0.000 0.535 344 A N 0.780 123.792 122.820 0.319 0.000 2.549 344 A HA 0.708 5.087 4.320 0.099 0.000 0.297 344 A C -1.156 176.415 177.584 -0.022 0.000 1.061 344 A CA -0.763 51.411 52.037 0.230 0.000 0.690 344 A CB 1.872 20.970 19.000 0.162 0.000 1.287 344 A HN 0.076 nan 8.150 nan 0.000 0.402 345 K N 1.547 121.874 120.400 -0.122 0.000 2.427 345 K HA 0.425 4.804 4.320 0.099 0.000 0.252 345 K C -0.554 175.977 176.600 -0.115 0.000 0.931 345 K CA -0.550 55.539 56.287 -0.330 0.000 0.793 345 K CB 0.795 32.833 32.500 -0.769 0.000 1.211 345 K HN 0.711 nan 8.250 nan 0.000 0.426 346 N N 2.247 120.889 118.700 -0.097 0.000 2.721 346 N HA -0.219 4.581 4.740 0.099 0.000 0.249 346 N C 0.466 175.976 175.510 -0.001 0.000 1.072 346 N CA 1.538 54.565 53.050 -0.039 0.000 0.710 346 N CB -1.332 37.135 38.487 -0.032 0.000 0.993 346 N HN 1.093 nan 8.380 nan 0.000 0.547 347 G N -1.618 107.187 108.800 0.008 0.000 2.162 347 G HA2 -0.347 3.672 3.960 0.099 0.000 0.260 347 G HA3 -0.347 3.672 3.960 0.099 0.000 0.260 347 G C -0.090 174.849 174.900 0.065 0.000 0.976 347 G CA 0.838 45.960 45.100 0.037 0.000 0.655 347 G HN 0.381 nan 8.290 nan 0.000 0.533 348 K N 0.829 121.277 120.400 0.080 0.000 2.244 348 K HA 0.485 4.864 4.320 0.099 0.000 0.260 348 K C -2.572 174.138 176.600 0.184 0.000 0.951 348 K CA -2.057 54.304 56.287 0.122 0.000 0.826 348 K CB 2.193 34.766 32.500 0.121 0.000 1.108 348 K HN 0.013 nan 8.250 nan 0.000 0.433 349 P HA 0.127 nan 4.420 nan 0.000 0.269 349 P C 1.043 178.532 177.300 0.314 0.000 1.209 349 P CA -0.186 63.072 63.100 0.263 0.000 0.776 349 P CB 0.667 32.516 31.700 0.248 0.000 0.876 350 I N 0.320 121.103 120.570 0.355 0.000 2.335 350 I HA -0.076 4.153 4.170 0.099 0.000 0.251 350 I C 0.826 177.098 176.117 0.257 0.000 1.129 350 I CA 1.687 63.177 61.300 0.316 0.000 1.402 350 I CB -0.255 37.764 38.000 0.030 0.000 1.069 350 I HN 0.544 nan 8.210 nan 0.000 0.424 351 G N -0.242 108.728 108.800 0.284 0.000 2.466 351 G HA2 0.339 4.359 3.960 0.099 0.000 0.291 351 G HA3 0.339 4.359 3.960 0.099 0.000 0.291 351 G C -3.061 172.008 174.900 0.283 0.000 1.460 351 G CA -0.718 44.532 45.100 0.248 0.000 0.791 351 G HN -0.109 nan 8.290 nan 0.000 0.505 352 P HA 0.310 nan 4.420 nan 0.000 0.276 352 P C -0.801 176.499 177.300 0.001 0.000 1.244 352 P CA -0.140 63.017 63.100 0.094 0.000 0.801 352 P CB 1.330 33.065 31.700 0.059 0.000 1.006 353 Q N 0.084 119.794 119.800 -0.149 0.000 2.222 353 Q HA 0.561 4.960 4.340 0.099 0.000 0.252 353 Q C 0.347 176.191 176.000 -0.259 0.000 0.926 353 Q CA -0.758 54.833 55.803 -0.353 0.000 0.899 353 Q CB 1.623 30.050 28.738 -0.518 0.000 1.250 353 Q HN 0.547 nan 8.270 nan 0.000 0.441 354 A N 1.530 124.163 122.820 -0.312 0.000 2.372 354 A HA 0.021 4.401 4.320 0.099 0.000 0.271 354 A C 0.886 178.253 177.584 -0.361 0.000 1.470 354 A CA 0.366 52.210 52.037 -0.321 0.000 0.827 354 A CB -0.134 18.622 19.000 -0.408 0.000 1.405 354 A HN 0.947 nan 8.150 nan 0.000 0.536 355 N N -0.551 117.922 118.700 -0.378 0.000 2.120 355 N HA -0.079 4.720 4.740 0.099 0.000 0.188 355 N C 0.438 175.726 175.510 -0.370 0.000 1.024 355 N CA 1.488 54.346 53.050 -0.320 0.000 0.852 355 N CB -0.230 38.087 38.487 -0.284 0.000 1.003 355 N HN 0.411 nan 8.380 nan 0.000 0.424 356 S N 0.848 116.229 115.700 -0.531 0.000 2.516 356 S HA 0.073 4.603 4.470 0.099 0.000 0.282 356 S C 0.759 174.919 174.600 -0.733 0.000 1.286 356 S CA -0.611 57.190 58.200 -0.666 0.000 1.066 356 S CB 0.713 63.264 63.200 -1.082 0.000 0.884 356 S HN 0.355 nan 8.310 nan 0.000 0.491 357 N N 2.896 121.317 118.700 -0.465 0.000 2.223 357 N HA -0.094 4.706 4.740 0.099 0.000 0.185 357 N C 1.564 176.847 175.510 -0.379 0.000 1.016 357 N CA 0.918 53.748 53.050 -0.366 0.000 0.863 357 N CB -0.102 38.286 38.487 -0.165 0.000 0.983 357 N HN 0.888 nan 8.380 nan 0.000 0.429 358 W N 0.092 121.296 121.300 -0.160 0.000 2.800 358 W HA 0.232 4.944 4.660 0.087 0.000 0.249 358 W C 0.050 176.576 176.519 0.013 0.000 1.294 358 W CA -0.380 56.938 57.345 -0.045 0.000 1.402 358 W CB -0.558 28.911 29.460 0.014 0.000 1.126 358 W HN -0.092 nan 8.180 nan 0.000 0.652 359 L N 2.517 123.394 121.223 -0.575 0.000 2.353 359 L HA 0.316 4.715 4.340 0.099 0.000 0.269 359 L C -1.024 175.692 176.870 -0.258 0.000 1.085 359 L CA -0.850 53.733 54.840 -0.429 0.000 0.938 359 L CB -0.096 41.382 42.059 -0.968 0.000 1.312 359 L HN -0.237 nan 8.230 nan 0.000 0.429 360 Y N 3.781 124.111 120.300 0.049 0.000 2.316 360 Y HA 0.263 4.874 4.550 0.101 0.000 0.331 360 Y C 0.578 176.562 175.900 0.139 0.000 1.083 360 Y CA -0.334 57.808 58.100 0.070 0.000 1.206 360 Y CB 0.978 39.508 38.460 0.116 0.000 1.195 360 Y HN 0.340 nan 8.280 nan 0.000 0.497 361 I N 4.758 125.477 120.570 0.247 0.000 2.329 361 I HA 0.158 4.388 4.170 0.099 0.000 0.295 361 I C -0.747 175.448 176.117 0.130 0.000 1.109 361 I CA -0.174 61.297 61.300 0.284 0.000 1.297 361 I CB -0.050 38.087 38.000 0.227 0.000 1.433 361 I HN 0.284 nan 8.210 nan 0.000 0.509 362 V N 8.305 128.231 119.914 0.020 0.000 2.558 362 V HA 0.174 4.353 4.120 0.099 0.000 0.261 362 V C -1.843 173.776 176.094 -0.792 0.000 0.958 362 V CA -0.895 61.160 62.300 -0.409 0.000 0.852 362 V CB 1.147 32.622 31.823 -0.579 0.000 1.067 362 V HN 0.507 nan 8.190 nan 0.000 0.468 363 P HA -0.132 nan 4.420 nan 0.000 0.218 363 P C 1.629 178.512 177.300 -0.696 0.000 1.148 363 P CA 1.450 63.784 63.100 -1.277 0.000 0.822 363 P CB 0.081 31.380 31.700 -0.669 0.000 0.784 364 W N -0.931 120.158 121.300 -0.351 0.000 2.611 364 W HA 0.145 4.867 4.660 0.103 0.000 0.251 364 W C 1.453 177.833 176.519 -0.232 0.000 1.265 364 W CA 0.572 57.786 57.345 -0.218 0.000 1.295 364 W CB -2.079 27.298 29.460 -0.139 0.000 1.129 364 W HN -0.103 nan 8.180 nan 0.000 0.630 365 G N 2.135 110.583 108.800 -0.586 0.000 2.422 365 G HA2 -0.335 3.684 3.960 0.099 0.000 0.218 365 G HA3 -0.335 3.684 3.960 0.099 0.000 0.218 365 G C 1.420 176.127 174.900 -0.321 0.000 1.146 365 G CA 1.610 46.443 45.100 -0.446 0.000 0.769 365 G HN 0.230 nan 8.290 nan 0.000 0.547 366 M N -0.374 119.071 119.600 -0.258 0.000 2.086 366 M HA -0.019 4.520 4.480 0.099 0.000 0.261 366 M C 2.260 178.502 176.300 -0.095 0.000 1.067 366 M CA 1.450 56.694 55.300 -0.094 0.000 1.116 366 M CB -0.714 31.886 32.600 0.000 0.000 1.348 366 M HN 0.304 nan 8.290 nan 0.000 0.407 367 Y N 0.301 120.494 120.300 -0.179 0.000 2.145 367 Y HA -0.040 4.570 4.550 0.099 0.000 0.286 367 Y C 2.076 177.800 175.900 -0.293 0.000 1.145 367 Y CA 2.129 60.138 58.100 -0.151 0.000 1.148 367 Y CB -1.031 37.370 38.460 -0.098 0.000 0.981 367 Y HN 0.295 nan 8.280 nan 0.000 0.507 368 G N -0.455 108.030 108.800 -0.525 0.000 2.491 368 G HA2 -0.341 3.678 3.960 0.099 0.000 0.218 368 G HA3 -0.341 3.678 3.960 0.099 0.000 0.218 368 G C 1.753 175.893 174.900 -1.268 0.000 1.180 368 G CA 1.383 45.668 45.100 -1.359 0.000 0.774 368 G HN 0.552 nan 8.290 nan 0.000 0.562 369 C N -0.392 118.462 119.300 -0.743 0.000 2.432 369 C HA 0.028 4.548 4.460 0.099 0.000 0.277 369 C C 3.135 178.188 174.990 0.106 0.000 1.249 369 C CA 0.769 59.644 59.018 -0.240 0.000 1.725 369 C CB -0.899 26.605 27.740 -0.393 0.000 2.028 369 C HN 0.288 nan 8.230 nan 0.000 0.477 370 V N 1.514 121.394 119.914 -0.057 0.000 2.358 370 V HA -0.190 3.989 4.120 0.099 0.000 0.246 370 V C 2.262 178.330 176.094 -0.044 0.000 1.047 370 V CA 2.415 64.728 62.300 0.022 0.000 1.035 370 V CB -0.906 30.922 31.823 0.009 0.000 0.658 370 V HN 0.592 nan 8.190 nan 0.000 0.452 371 N N -0.368 118.153 118.700 -0.298 0.000 2.120 371 N HA -0.251 4.549 4.740 0.099 0.000 0.188 371 N C 1.830 177.326 175.510 -0.023 0.000 1.024 371 N CA 1.843 54.717 53.050 -0.294 0.000 0.852 371 N CB -0.379 37.688 38.487 -0.699 0.000 1.003 371 N HN 0.586 nan 8.380 nan 0.000 0.424 372 Y N 0.717 120.996 120.300 -0.035 0.000 2.145 372 Y HA -0.038 4.571 4.550 0.099 0.000 0.286 372 Y C 1.940 177.991 175.900 0.251 0.000 1.145 372 Y CA 1.618 59.842 58.100 0.206 0.000 1.148 372 Y CB -0.345 38.430 38.460 0.524 0.000 0.981 372 Y HN 0.112 nan 8.280 nan 0.000 0.507 373 I N 0.633 121.406 120.570 0.338 0.000 2.286 373 I HA -0.322 3.907 4.170 0.099 0.000 0.248 373 I C 2.592 178.794 176.117 0.141 0.000 1.115 373 I CA 1.810 63.278 61.300 0.279 0.000 1.392 373 I CB -0.493 37.716 38.000 0.349 0.000 1.065 373 I HN 0.214 nan 8.210 nan 0.000 0.418 374 K N 0.688 121.144 120.400 0.092 0.000 2.032 374 K HA -0.238 4.141 4.320 0.099 0.000 0.209 374 K C 2.158 178.762 176.600 0.007 0.000 1.048 374 K CA 1.509 57.829 56.287 0.055 0.000 0.927 374 K CB 0.010 32.530 32.500 0.033 0.000 0.712 374 K HN 0.279 nan 8.250 nan 0.000 0.441 375 Q N 0.193 119.968 119.800 -0.041 0.000 2.187 375 Q HA -0.104 4.295 4.340 0.099 0.000 0.199 375 Q C 1.889 177.788 176.000 -0.167 0.000 0.957 375 Q CA 1.177 56.937 55.803 -0.071 0.000 0.857 375 Q CB 0.112 28.825 28.738 -0.041 0.000 0.929 375 Q HN 0.308 nan 8.270 nan 0.000 0.453 376 K N -0.519 119.679 120.400 -0.337 0.000 2.166 376 K HA -0.039 4.341 4.320 0.099 0.000 0.201 376 K C 0.528 176.776 176.600 -0.588 0.000 1.052 376 K CA 0.659 56.590 56.287 -0.593 0.000 0.969 376 K CB 0.312 32.130 32.500 -1.137 0.000 0.761 376 K HN 0.017 nan 8.250 nan 0.000 0.459 377 Y N -0.284 119.940 120.300 -0.127 0.000 2.681 377 Y HA 0.314 4.924 4.550 0.100 0.000 0.267 377 Y C 0.627 176.506 175.900 -0.034 0.000 1.166 377 Y CA -0.203 57.855 58.100 -0.071 0.000 1.209 377 Y CB 1.257 39.681 38.460 -0.059 0.000 1.161 377 Y HN 0.234 nan 8.280 nan 0.000 0.534 378 G N 1.350 110.184 108.800 0.057 0.000 2.198 378 G HA2 -0.379 3.641 3.960 0.099 0.000 0.257 378 G HA3 -0.379 3.641 3.960 0.099 0.000 0.257 378 G C 0.258 175.199 174.900 0.068 0.000 1.042 378 G CA 0.288 45.418 45.100 0.051 0.000 0.791 378 G HN 0.495 nan 8.290 nan 0.000 0.502 379 N N -1.205 117.542 118.700 0.080 0.000 2.696 379 N HA -0.121 4.678 4.740 0.099 0.000 0.256 379 N C -1.239 174.328 175.510 0.096 0.000 1.031 379 N CA 1.218 54.319 53.050 0.085 0.000 0.730 379 N CB -0.345 38.183 38.487 0.067 0.000 0.894 379 N HN 0.634 nan 8.380 nan 0.000 0.544 380 P HA 0.094 nan 4.420 nan 0.000 0.272 380 P C -0.298 177.076 177.300 0.123 0.000 1.230 380 P CA -0.028 63.133 63.100 0.101 0.000 0.788 380 P CB 0.427 32.178 31.700 0.086 0.000 0.949 381 T N 1.025 115.661 114.554 0.136 0.000 2.817 381 T HA 0.200 4.610 4.350 0.099 0.000 0.295 381 T C 0.304 175.124 174.700 0.199 0.000 0.958 381 T CA 0.093 62.296 62.100 0.172 0.000 1.157 381 T CB -0.168 68.823 68.868 0.206 0.000 0.898 381 T HN 0.100 nan 8.240 nan 0.000 0.536 382 V N 4.615 124.639 119.914 0.183 0.000 2.581 382 V HA 0.535 4.714 4.120 0.099 0.000 0.303 382 V C -0.162 176.027 176.094 0.158 0.000 1.041 382 V CA -0.699 61.712 62.300 0.185 0.000 0.907 382 V CB 2.216 34.149 31.823 0.183 0.000 0.994 382 V HN 0.641 nan 8.190 nan 0.000 0.442 383 V N 5.144 125.146 119.914 0.148 0.000 2.483 383 V HA 0.431 4.610 4.120 0.099 0.000 0.297 383 V C -0.258 175.903 176.094 0.113 0.000 1.027 383 V CA -0.644 61.712 62.300 0.094 0.000 0.855 383 V CB 1.884 33.747 31.823 0.067 0.000 0.995 383 V HN 0.591 nan 8.190 nan 0.000 0.424 384 I N 5.124 125.779 120.570 0.143 0.000 2.483 384 I HA 0.111 4.340 4.170 0.099 0.000 0.291 384 I C 1.506 177.639 176.117 0.027 0.000 1.112 384 I CA 0.553 61.928 61.300 0.125 0.000 1.350 384 I CB 0.765 38.927 38.000 0.270 0.000 1.419 384 I HN 0.824 nan 8.210 nan 0.000 0.523 385 T N 1.855 116.368 114.554 -0.068 0.000 3.069 385 T HA 0.243 4.653 4.350 0.099 0.000 0.252 385 T C 0.500 175.105 174.700 -0.158 0.000 1.053 385 T CA -0.181 61.797 62.100 -0.204 0.000 0.964 385 T CB 0.616 69.214 68.868 -0.449 0.000 1.005 385 T HN 0.618 nan 8.240 nan 0.000 0.532 386 E N 0.684 120.806 120.200 -0.130 0.000 2.388 386 E HA 0.330 4.739 4.350 0.099 0.000 0.289 386 E C -1.996 174.471 176.600 -0.223 0.000 0.944 386 E CA -0.614 55.734 56.400 -0.086 0.000 0.792 386 E CB 1.457 31.086 29.700 -0.119 0.000 1.239 386 E HN 0.277 nan 8.360 nan 0.000 0.412 387 N N 2.904 121.557 118.700 -0.079 0.000 2.516 387 N HA 0.569 5.368 4.740 0.099 0.000 0.268 387 N C -1.207 174.519 175.510 0.359 0.000 1.096 387 N CA 0.046 53.079 53.050 -0.029 0.000 0.954 387 N CB 2.022 40.630 38.487 0.202 0.000 1.676 387 N HN 0.667 nan 8.380 nan 0.000 0.490 388 G N 1.159 110.139 108.800 0.299 0.000 2.321 388 G HA2 0.474 4.494 3.960 0.099 0.000 0.296 388 G HA3 0.474 4.494 3.960 0.099 0.000 0.296 388 G C -1.687 173.014 174.900 -0.332 0.000 1.287 388 G CA -0.523 44.599 45.100 0.036 0.000 0.846 388 G HN 0.717 nan 8.290 nan 0.000 0.508 389 M N -0.803 118.526 119.600 -0.452 0.000 2.644 389 M HA 0.746 5.285 4.480 0.099 0.000 0.273 389 M C -2.090 173.801 176.300 -0.681 0.000 1.253 389 M CA -1.018 53.919 55.300 -0.605 0.000 0.852 389 M CB 2.582 34.560 32.600 -1.037 0.000 1.708 389 M HN 0.573 nan 8.290 nan 0.000 0.471 390 D N 0.420 120.234 120.400 -0.976 0.000 2.342 390 D HA 0.459 5.158 4.640 0.099 0.000 0.243 390 D C -1.275 174.746 176.300 -0.465 0.000 1.019 390 D CA -0.417 53.003 54.000 -0.965 0.000 0.864 390 D CB 1.555 41.425 40.800 -1.550 0.000 1.315 390 D HN 0.815 nan 8.370 nan 0.000 0.468 391 Q N 0.422 120.081 119.800 -0.235 0.000 2.221 391 Q HA 0.433 4.833 4.340 0.099 0.000 0.242 391 Q C -2.078 173.915 176.000 -0.011 0.000 0.940 391 Q CA -1.691 54.077 55.803 -0.059 0.000 0.896 391 Q CB 1.698 30.527 28.738 0.152 0.000 1.226 391 Q HN 0.378 nan 8.270 nan 0.000 0.463 392 P HA 0.116 nan 4.420 nan 0.000 0.277 392 P C -1.156 176.238 177.300 0.156 0.000 1.271 392 P CA -0.255 62.855 63.100 0.017 0.000 0.795 392 P CB 0.560 32.236 31.700 -0.039 0.000 1.101 393 A N 0.904 123.804 122.820 0.132 0.000 2.386 393 A HA 0.194 4.574 4.320 0.099 0.000 0.246 393 A C 0.797 178.491 177.584 0.184 0.000 1.089 393 A CA 0.157 52.315 52.037 0.203 0.000 0.790 393 A CB -1.062 18.013 19.000 0.126 0.000 1.042 393 A HN 0.723 nan 8.150 nan 0.000 0.497 394 N N -2.222 116.622 118.700 0.241 0.000 2.878 394 N HA -0.139 4.661 4.740 0.099 0.000 0.247 394 N C -0.248 175.294 175.510 0.054 0.000 1.021 394 N CA 1.352 54.489 53.050 0.144 0.000 0.873 394 N CB -1.913 36.618 38.487 0.074 0.000 1.128 394 N HN 0.609 nan 8.380 nan 0.000 0.571 395 L N 0.661 121.847 121.223 -0.061 0.000 2.475 395 L HA 0.316 4.716 4.340 0.099 0.000 0.253 395 L C 1.471 178.236 176.870 -0.176 0.000 1.198 395 L CA -0.431 54.188 54.840 -0.368 0.000 0.814 395 L CB 0.395 41.849 42.059 -1.008 0.000 1.134 395 L HN 0.212 nan 8.230 nan 0.000 0.478 396 S N -0.169 115.411 115.700 -0.200 0.000 2.614 396 S HA 0.190 4.719 4.470 0.099 0.000 0.265 396 S C 0.923 175.462 174.600 -0.102 0.000 1.303 396 S CA -0.583 57.567 58.200 -0.083 0.000 1.000 396 S CB 1.322 64.469 63.200 -0.088 0.000 0.935 396 S HN 0.699 nan 8.310 nan 0.000 0.551 397 R N 0.556 121.004 120.500 -0.087 0.000 2.096 397 R HA -0.170 4.229 4.340 0.099 0.000 0.240 397 R C 0.998 177.132 176.300 -0.278 0.000 1.139 397 R CA 2.275 58.193 56.100 -0.304 0.000 0.952 397 R CB -0.719 29.421 30.300 -0.267 0.000 0.854 397 R HN 0.763 nan 8.270 nan 0.000 0.436 398 D N 0.227 120.523 120.400 -0.173 0.000 2.178 398 D HA -0.152 4.548 4.640 0.099 0.000 0.201 398 D C 1.990 178.219 176.300 -0.119 0.000 0.980 398 D CA 1.112 55.037 54.000 -0.125 0.000 0.842 398 D CB -0.179 40.569 40.800 -0.085 0.000 0.948 398 D HN 0.441 nan 8.370 nan 0.000 0.472 399 Q N -0.719 118.978 119.800 -0.172 0.000 2.124 399 Q HA -0.153 4.246 4.340 0.099 0.000 0.202 399 Q C 1.966 177.830 176.000 -0.226 0.000 0.977 399 Q CA 0.996 56.672 55.803 -0.212 0.000 0.850 399 Q CB -0.167 28.389 28.738 -0.304 0.000 0.901 399 Q HN 0.480 nan 8.270 nan 0.000 0.429 400 Y N 0.369 120.558 120.300 -0.185 0.000 2.224 400 Y HA -0.189 4.431 4.550 0.116 0.000 0.289 400 Y C 2.027 177.871 175.900 -0.093 0.000 1.146 400 Y CA 0.732 58.729 58.100 -0.171 0.000 1.182 400 Y CB 0.066 38.296 38.460 -0.384 0.000 0.983 400 Y HN 0.081 nan 8.280 nan 0.000 0.524 401 L N -0.493 120.746 121.223 0.026 0.000 2.217 401 L HA -0.087 4.312 4.340 0.099 0.000 0.211 401 L C 0.904 177.848 176.870 0.125 0.000 1.107 401 L CA 0.828 55.723 54.840 0.093 0.000 0.783 401 L CB -0.320 41.775 42.059 0.060 0.000 0.919 401 L HN 0.019 nan 8.230 nan 0.000 0.442 402 R N 2.017 122.557 120.500 0.067 0.000 4.496 402 R HA 0.016 4.416 4.340 0.099 0.000 0.211 402 R C -0.304 176.048 176.300 0.087 0.000 1.738 402 R CA -0.197 55.951 56.100 0.079 0.000 1.528 402 R CB -0.466 29.852 30.300 0.029 0.000 1.414 402 R HN 0.231 nan 8.270 nan 0.000 0.812 403 D N 0.115 120.595 120.400 0.134 0.000 2.845 403 D HA -0.050 4.649 4.640 0.099 0.000 0.235 403 D C 0.934 177.306 176.300 0.121 0.000 1.158 403 D CA -0.159 53.912 54.000 0.117 0.000 0.990 403 D CB 0.916 41.803 40.800 0.145 0.000 1.094 403 D HN -0.000 nan 8.370 nan 0.000 0.486 404 T N -0.096 114.524 114.554 0.109 0.000 2.833 404 T HA -0.192 4.217 4.350 0.099 0.000 0.269 404 T C 1.549 176.317 174.700 0.115 0.000 1.054 404 T CA 1.990 64.163 62.100 0.122 0.000 1.135 404 T CB -0.184 68.748 68.868 0.106 0.000 0.869 404 T HN 0.322 nan 8.240 nan 0.000 0.466 405 T N 1.180 115.789 114.554 0.092 0.000 2.788 405 T HA -0.039 4.370 4.350 0.099 0.000 0.268 405 T C 2.007 176.757 174.700 0.084 0.000 1.044 405 T CA 1.341 63.502 62.100 0.101 0.000 1.139 405 T CB -0.233 68.661 68.868 0.043 0.000 0.867 405 T HN 0.416 nan 8.240 nan 0.000 0.454 406 R N 0.693 121.216 120.500 0.038 0.000 2.090 406 R HA -0.028 4.372 4.340 0.099 0.000 0.228 406 R C 2.291 178.612 176.300 0.035 0.000 1.110 406 R CA 0.861 56.958 56.100 -0.005 0.000 0.973 406 R CB -0.452 29.867 30.300 0.032 0.000 0.869 406 R HN 0.208 nan 8.270 nan 0.000 0.440 407 V N 0.658 120.578 119.914 0.009 0.000 2.287 407 V HA -0.316 3.864 4.120 0.099 0.000 0.248 407 V C 2.311 178.233 176.094 -0.285 0.000 1.053 407 V CA 2.370 64.520 62.300 -0.250 0.000 1.027 407 V CB -0.827 30.909 31.823 -0.145 0.000 0.646 407 V HN 0.541 nan 8.190 nan 0.000 0.447 408 H N -1.432 117.550 119.070 -0.146 0.000 2.353 408 H HA -0.243 4.372 4.556 0.099 0.000 0.300 408 H C 2.255 177.555 175.328 -0.046 0.000 1.090 408 H CA 1.939 57.938 56.048 -0.082 0.000 1.327 408 H CB -0.058 29.709 29.762 0.008 0.000 1.383 408 H HN 0.432 nan 8.280 nan 0.000 0.508 409 F N 0.601 120.461 119.950 -0.150 0.000 2.046 409 F HA -0.332 4.259 4.527 0.106 0.000 0.297 409 F C 1.887 177.573 175.800 -0.191 0.000 1.123 409 F CA 1.692 59.558 58.000 -0.224 0.000 1.199 409 F CB -0.575 38.187 39.000 -0.397 0.000 0.972 409 F HN 0.142 nan 8.300 nan 0.000 0.474 410 Y N 0.436 120.782 120.300 0.076 0.000 2.181 410 Y HA -0.186 4.420 4.550 0.094 0.000 0.288 410 Y C 2.738 178.457 175.900 -0.302 0.000 1.146 410 Y CA 1.856 59.892 58.100 -0.107 0.000 1.164 410 Y CB -1.013 37.208 38.460 -0.398 0.000 0.982 410 Y HN 0.055 nan 8.280 nan 0.000 0.515 411 R N -0.245 120.015 120.500 -0.400 0.000 2.083 411 R HA -0.165 4.234 4.340 0.099 0.000 0.237 411 R C 2.277 178.622 176.300 0.074 0.000 1.137 411 R CA 1.923 57.953 56.100 -0.117 0.000 0.951 411 R CB -0.331 29.916 30.300 -0.087 0.000 0.851 411 R HN 0.215 nan 8.270 nan 0.000 0.434 412 S N -0.360 115.374 115.700 0.056 0.000 2.355 412 S HA -0.122 4.407 4.470 0.099 0.000 0.222 412 S C 1.663 176.264 174.600 0.002 0.000 1.031 412 S CA 1.172 59.390 58.200 0.030 0.000 0.993 412 S CB -0.378 62.788 63.200 -0.056 0.000 0.859 412 S HN 0.372 nan 8.310 nan 0.000 0.453 413 Y N 1.580 121.765 120.300 -0.191 0.000 2.200 413 Y HA 0.061 4.674 4.550 0.104 0.000 0.290 413 Y C 2.070 177.996 175.900 0.043 0.000 1.137 413 Y CA 0.621 58.641 58.100 -0.134 0.000 1.163 413 Y CB -0.459 37.843 38.460 -0.265 0.000 0.988 413 Y HN 0.148 nan 8.280 nan 0.000 0.518 414 L N -1.195 120.177 121.223 0.247 0.000 2.141 414 L HA -0.203 4.196 4.340 0.099 0.000 0.209 414 L C 2.211 179.235 176.870 0.256 0.000 1.094 414 L CA 1.437 56.430 54.840 0.256 0.000 0.763 414 L CB -0.681 41.550 42.059 0.287 0.000 0.908 414 L HN 0.183 nan 8.230 nan 0.000 0.437 415 T N -1.250 113.400 114.554 0.160 0.000 2.746 415 T HA -0.178 4.231 4.350 0.099 0.000 0.267 415 T C 1.914 176.638 174.700 0.040 0.000 1.039 415 T CA 0.999 63.142 62.100 0.073 0.000 1.142 415 T CB -0.065 68.836 68.868 0.055 0.000 0.866 415 T HN 0.276 nan 8.240 nan 0.000 0.444 416 Q N 0.387 120.214 119.800 0.045 0.000 2.119 416 Q HA 0.048 4.447 4.340 0.099 0.000 0.201 416 Q C 2.402 178.487 176.000 0.143 0.000 0.972 416 Q CA 0.793 56.629 55.803 0.056 0.000 0.847 416 Q CB -0.650 28.080 28.738 -0.013 0.000 0.903 416 Q HN 0.385 nan 8.270 nan 0.000 0.433 417 L N 1.573 122.894 121.223 0.162 0.000 2.017 417 L HA -0.158 4.242 4.340 0.099 0.000 0.208 417 L C 2.358 179.318 176.870 0.149 0.000 1.073 417 L CA 1.942 56.907 54.840 0.208 0.000 0.745 417 L CB -0.567 41.671 42.059 0.298 0.000 0.894 417 L HN 0.079 nan 8.230 nan 0.000 0.432 418 K N -0.258 120.176 120.400 0.056 0.000 2.074 418 K HA -0.295 4.085 4.320 0.099 0.000 0.209 418 K C 2.325 178.869 176.600 -0.093 0.000 1.048 418 K CA 2.010 58.167 56.287 -0.216 0.000 0.926 418 K CB -0.219 32.011 32.500 -0.450 0.000 0.713 418 K HN 0.376 nan 8.250 nan 0.000 0.444 419 K N 0.078 120.478 120.400 -0.001 0.000 2.032 419 K HA -0.166 4.213 4.320 0.099 0.000 0.209 419 K C 1.994 178.702 176.600 0.179 0.000 1.048 419 K CA 1.424 57.739 56.287 0.048 0.000 0.927 419 K CB -0.247 32.255 32.500 0.004 0.000 0.712 419 K HN 0.248 nan 8.250 nan 0.000 0.441 420 A N 1.308 124.295 122.820 0.279 0.000 1.902 420 A HA -0.124 4.256 4.320 0.099 0.000 0.217 420 A C 2.108 179.751 177.584 0.098 0.000 1.181 420 A CA 1.532 53.680 52.037 0.184 0.000 0.623 420 A CB -0.578 18.433 19.000 0.018 0.000 0.818 420 A HN 0.370 nan 8.150 nan 0.000 0.443 421 I N -0.010 120.607 120.570 0.078 0.000 2.226 421 I HA -0.250 3.979 4.170 0.099 0.000 0.245 421 I C 1.697 177.829 176.117 0.024 0.000 1.100 421 I CA 1.537 62.871 61.300 0.056 0.000 1.374 421 I CB -0.508 37.509 38.000 0.027 0.000 1.057 421 I HN 0.228 nan 8.210 nan 0.000 0.413 422 D N 0.787 121.182 120.400 -0.009 0.000 2.218 422 D HA -0.161 4.538 4.640 0.099 0.000 0.204 422 D C 1.804 178.117 176.300 0.021 0.000 0.976 422 D CA 1.065 55.055 54.000 -0.017 0.000 0.853 422 D CB -0.193 40.577 40.800 -0.050 0.000 0.939 422 D HN 0.449 nan 8.370 nan 0.000 0.481 423 E N -0.705 119.529 120.200 0.057 0.000 2.502 423 E HA 0.200 4.610 4.350 0.099 0.000 0.194 423 E C 1.081 177.716 176.600 0.059 0.000 1.062 423 E CA 0.318 56.761 56.400 0.071 0.000 0.867 423 E CB 0.402 30.179 29.700 0.127 0.000 0.888 423 E HN 0.292 nan 8.360 nan 0.000 0.510 424 G N 0.886 109.719 108.800 0.054 0.000 2.184 424 G HA2 -0.239 3.781 3.960 0.099 0.000 0.206 424 G HA3 -0.239 3.781 3.960 0.099 0.000 0.206 424 G C 0.370 175.309 174.900 0.065 0.000 0.995 424 G CA -0.207 44.926 45.100 0.055 0.000 0.651 424 G HN 0.415 nan 8.290 nan 0.000 0.511 425 A N 0.188 123.049 122.820 0.068 0.000 2.511 425 A HA 0.513 4.893 4.320 0.099 0.000 0.242 425 A C 0.748 178.402 177.584 0.118 0.000 1.069 425 A CA 0.726 52.813 52.037 0.083 0.000 0.763 425 A CB 0.219 19.264 19.000 0.075 0.000 1.001 425 A HN 0.692 nan 8.150 nan 0.000 0.498 426 N N 2.516 121.291 118.700 0.124 0.000 3.303 426 N HA 0.215 5.015 4.740 0.099 0.000 0.304 426 N C -0.869 174.747 175.510 0.176 0.000 1.302 426 N CA -0.035 53.100 53.050 0.142 0.000 1.213 426 N CB -0.318 38.242 38.487 0.122 0.000 1.481 426 N HN 0.272 nan 8.380 nan 0.000 0.546 427 V N 1.346 121.396 119.914 0.226 0.000 2.432 427 V HA 0.453 4.632 4.120 0.099 0.000 0.275 427 V C 1.112 177.411 176.094 0.341 0.000 1.043 427 V CA -0.349 62.124 62.300 0.288 0.000 0.925 427 V CB 0.952 32.997 31.823 0.370 0.000 0.985 427 V HN 0.487 nan 8.190 nan 0.000 0.466 428 A N 3.640 126.524 122.820 0.108 0.000 2.252 428 A HA 0.739 5.118 4.320 0.099 0.000 0.213 428 A C 0.925 178.093 177.584 -0.694 0.000 1.188 428 A CA 0.666 52.651 52.037 -0.086 0.000 0.863 428 A CB 0.277 19.268 19.000 -0.015 0.000 0.893 428 A HN 1.127 nan 8.150 nan 0.000 0.495 429 G N -2.127 106.144 108.800 -0.882 0.000 2.506 429 G HA2 0.459 4.478 3.960 0.099 0.000 0.292 429 G HA3 0.459 4.478 3.960 0.099 0.000 0.292 429 G C -1.980 172.539 174.900 -0.634 0.000 1.425 429 G CA -0.389 43.915 45.100 -1.327 0.000 0.788 429 G HN 0.556 nan 8.290 nan 0.000 0.490 430 Y N -0.385 119.444 120.300 -0.785 0.000 2.442 430 Y HA 0.715 5.327 4.550 0.103 0.000 0.330 430 Y C -2.072 173.602 175.900 -0.377 0.000 1.100 430 Y CA -1.395 56.552 58.100 -0.254 0.000 1.034 430 Y CB 1.743 40.189 38.460 -0.025 0.000 1.285 430 Y HN 0.477 nan 8.280 nan 0.000 0.440 431 F N 4.791 124.381 119.950 -0.600 0.000 2.507 431 F HA 0.735 5.320 4.527 0.097 0.000 0.328 431 F C 0.074 175.571 175.800 -0.504 0.000 1.136 431 F CA -0.830 56.905 58.000 -0.441 0.000 0.930 431 F CB 1.939 40.736 39.000 -0.338 0.000 1.166 431 F HN 0.686 nan 8.300 nan 0.000 0.436 432 A N 4.296 126.989 122.820 -0.211 0.000 2.354 432 A HA 0.190 4.570 4.320 0.099 0.000 0.281 432 A C -0.876 176.746 177.584 0.064 0.000 1.174 432 A CA -0.420 51.603 52.037 -0.023 0.000 0.828 432 A CB 0.217 19.077 19.000 -0.232 0.000 1.099 432 A HN 0.859 nan 8.150 nan 0.000 0.516 433 W N 4.115 125.476 121.300 0.102 0.000 2.342 433 W HA 0.508 5.205 4.660 0.060 0.000 0.310 433 W C -0.496 176.169 176.519 0.244 0.000 1.128 433 W CA -0.038 57.367 57.345 0.099 0.000 1.322 433 W CB 1.269 30.765 29.460 0.059 0.000 1.251 433 W HN 0.662 nan 8.180 nan 0.000 0.439 434 S N 4.410 119.959 115.700 -0.252 0.000 2.627 434 S HA 0.282 4.811 4.470 0.099 0.000 0.283 434 S C 0.437 174.833 174.600 -0.340 0.000 1.127 434 S CA -0.724 57.043 58.200 -0.722 0.000 0.863 434 S CB 1.495 63.902 63.200 -1.320 0.000 1.121 434 S HN 0.528 nan 8.310 nan 0.000 0.479 435 L N 2.853 123.869 121.223 -0.345 0.000 2.043 435 L HA 0.245 4.644 4.340 0.099 0.000 0.212 435 L C -0.174 176.599 176.870 -0.161 0.000 1.075 435 L CA 2.033 56.726 54.840 -0.244 0.000 0.752 435 L CB -0.411 41.529 42.059 -0.198 0.000 0.891 435 L HN 0.633 nan 8.230 nan 0.000 0.432 436 L N -0.571 120.546 121.223 -0.176 0.000 2.388 436 L HA 0.379 4.779 4.340 0.099 0.000 0.264 436 L C -0.673 176.168 176.870 -0.047 0.000 0.998 436 L CA -1.260 53.517 54.840 -0.104 0.000 0.817 436 L CB 1.436 43.435 42.059 -0.101 0.000 1.338 436 L HN -0.189 nan 8.230 nan 0.000 0.414 437 D N 2.035 122.450 120.400 0.025 0.000 2.472 437 D HA 0.173 4.872 4.640 0.099 0.000 0.237 437 D C -0.430 176.063 176.300 0.322 0.000 1.141 437 D CA 0.671 54.772 54.000 0.168 0.000 0.875 437 D CB 0.617 41.518 40.800 0.169 0.000 1.192 437 D HN 0.673 nan 8.370 nan 0.000 0.450 438 N N -0.530 118.369 118.700 0.333 0.000 3.344 438 N HA 0.283 5.083 4.740 0.099 0.000 0.296 438 N C -1.428 174.111 175.510 0.049 0.000 1.571 438 N CA -0.916 52.308 53.050 0.290 0.000 0.844 438 N CB 0.247 38.790 38.487 0.094 0.000 1.718 438 N HN 0.206 nan 8.380 nan 0.000 0.589 439 F N 0.871 120.644 119.950 -0.295 0.000 2.462 439 F HA 0.329 4.809 4.527 -0.078 0.000 0.360 439 F C 0.515 175.916 175.800 -0.665 0.000 1.134 439 F CA -0.424 57.117 58.000 -0.766 0.000 1.148 439 F CB 0.549 39.115 39.000 -0.725 0.000 1.147 439 F HN 0.639 nan 8.300 nan 0.000 0.550 440 E N 7.423 127.054 120.200 -0.948 0.000 2.232 440 E HA 0.189 4.598 4.350 0.099 0.000 0.296 440 E C -0.159 176.035 176.600 -0.676 0.000 1.372 440 E CA -0.195 55.833 56.400 -0.620 0.000 1.527 440 E CB -0.506 29.135 29.700 -0.099 0.000 1.424 440 E HN 0.737 nan 8.360 nan 0.000 0.485 441 W N 0.364 121.124 121.300 -0.901 0.000 2.259 441 W HA -0.506 4.314 4.660 0.267 0.000 0.293 441 W C 1.414 177.776 176.519 -0.262 0.000 1.351 441 W CA 0.835 57.808 57.345 -0.620 0.000 1.295 441 W CB -1.350 27.939 29.460 -0.285 0.000 0.892 441 W HN 0.248 nan 8.180 nan 0.000 0.520 442 L N -0.010 121.461 121.223 0.413 0.000 2.187 442 L HA -0.173 4.226 4.340 0.099 0.000 0.213 442 L C 2.044 178.984 176.870 0.117 0.000 1.100 442 L CA 1.718 56.764 54.840 0.343 0.000 0.765 442 L CB -0.899 41.352 42.059 0.321 0.000 0.904 442 L HN 0.248 nan 8.230 nan 0.000 0.437 443 S N -0.506 115.195 115.700 0.001 0.000 2.603 443 S HA 0.155 4.684 4.470 0.099 0.000 0.220 443 S C 1.475 175.954 174.600 -0.203 0.000 0.967 443 S CA 0.422 58.589 58.200 -0.054 0.000 0.920 443 S CB -0.060 63.132 63.200 -0.013 0.000 0.773 443 S HN 0.665 nan 8.310 nan 0.000 0.529 444 G N 1.709 110.232 108.800 -0.461 0.000 2.652 444 G HA2 -0.350 3.669 3.960 0.099 0.000 0.318 444 G HA3 -0.350 3.669 3.960 0.099 0.000 0.318 444 G C 0.216 174.656 174.900 -0.767 0.000 1.295 444 G CA 0.868 45.561 45.100 -0.679 0.000 0.999 444 G HN 0.536 nan 8.290 nan 0.000 0.548 445 Y N 1.783 121.975 120.300 -0.180 0.000 2.470 445 Y HA 0.308 4.807 4.550 -0.085 0.000 0.284 445 Y C 2.782 178.611 175.900 -0.118 0.000 1.188 445 Y CA 1.089 59.020 58.100 -0.281 0.000 1.269 445 Y CB 0.104 38.247 38.460 -0.528 0.000 1.094 445 Y HN 0.628 nan 8.280 nan 0.000 0.518 446 T N -3.973 110.576 114.554 -0.009 0.000 3.113 446 T HA 0.039 4.449 4.350 0.099 0.000 0.256 446 T C 0.715 175.434 174.700 0.032 0.000 1.131 446 T CA 0.250 62.375 62.100 0.041 0.000 1.074 446 T CB 0.028 68.912 68.868 0.027 0.000 0.944 446 T HN 0.113 nan 8.240 nan 0.000 0.516 447 S N 0.567 116.270 115.700 0.004 0.000 2.552 447 S HA 0.633 5.163 4.470 0.099 0.000 0.314 447 S C -1.356 173.270 174.600 0.043 0.000 1.099 447 S CA -0.831 57.363 58.200 -0.010 0.000 1.070 447 S CB 0.837 64.049 63.200 0.020 0.000 0.998 447 S HN 0.201 nan 8.310 nan 0.000 0.474 448 K N 4.080 124.479 120.400 -0.001 0.000 2.404 448 K HA 0.446 4.826 4.320 0.099 0.000 0.257 448 K C -0.633 175.959 176.600 -0.012 0.000 1.026 448 K CA -0.199 56.131 56.287 0.073 0.000 0.951 448 K CB 0.468 33.025 32.500 0.095 0.000 1.203 448 K HN 0.618 nan 8.250 nan 0.000 0.446 449 F N 0.320 120.343 119.950 0.121 0.000 2.727 449 F HA 0.224 4.802 4.527 0.085 0.000 0.302 449 F C 1.408 177.259 175.800 0.085 0.000 1.097 449 F CA -0.327 57.759 58.000 0.145 0.000 1.330 449 F CB 0.483 39.692 39.000 0.349 0.000 1.084 449 F HN 0.572 nan 8.300 nan 0.000 0.578 450 G N 0.808 109.727 108.800 0.199 0.000 2.483 450 G HA2 0.305 4.324 3.960 0.099 0.000 0.248 450 G HA3 0.305 4.324 3.960 0.099 0.000 0.248 450 G C 1.108 176.104 174.900 0.160 0.000 1.248 450 G CA -0.400 44.764 45.100 0.107 0.000 0.838 450 G HN 0.419 nan 8.290 nan 0.000 0.566 451 I N -0.713 119.940 120.570 0.138 0.000 3.251 451 I HA 0.212 4.442 4.170 0.099 0.000 0.277 451 I C -0.125 176.075 176.117 0.138 0.000 1.268 451 I CA 0.077 61.493 61.300 0.194 0.000 1.449 451 I CB -0.019 38.113 38.000 0.220 0.000 1.083 451 I HN 0.018 nan 8.210 nan 0.000 0.464 452 V N 1.536 121.496 119.914 0.077 0.000 2.448 452 V HA 0.258 4.437 4.120 0.099 0.000 0.295 452 V C -0.658 175.493 176.094 0.094 0.000 1.025 452 V CA -0.742 61.598 62.300 0.068 0.000 0.859 452 V CB 1.330 33.142 31.823 -0.017 0.000 0.988 452 V HN 0.223 nan 8.190 nan 0.000 0.431 453 Y N 5.354 125.669 120.300 0.025 0.000 2.359 453 Y HA 0.500 5.119 4.550 0.116 0.000 0.330 453 Y C -0.243 175.602 175.900 -0.092 0.000 1.143 453 Y CA -0.163 57.924 58.100 -0.021 0.000 1.318 453 Y CB 1.154 39.647 38.460 0.055 0.000 1.234 453 Y HN 0.371 nan 8.280 nan 0.000 0.522 454 V N 6.908 126.266 119.914 -0.926 0.000 2.409 454 V HA 0.143 4.322 4.120 0.099 0.000 0.291 454 V C -0.553 174.594 176.094 -1.578 0.000 1.020 454 V CA -1.127 60.510 62.300 -1.106 0.000 0.848 454 V CB 1.452 32.633 31.823 -1.071 0.000 0.990 454 V HN 0.760 nan 8.190 nan 0.000 0.430 455 D N 3.785 123.511 120.400 -1.124 0.000 2.338 455 D HA 0.140 4.840 4.640 0.099 0.000 0.255 455 D C 0.422 176.387 176.300 -0.557 0.000 1.237 455 D CA -0.050 53.570 54.000 -0.634 0.000 0.883 455 D CB 0.848 41.567 40.800 -0.135 0.000 1.087 455 D HN 0.405 nan 8.370 nan 0.000 0.485 456 F N 2.743 122.555 119.950 -0.231 0.000 2.802 456 F HA 0.059 4.615 4.527 0.049 0.000 0.300 456 F C 1.910 177.607 175.800 -0.172 0.000 1.168 456 F CA -0.096 57.758 58.000 -0.242 0.000 1.433 456 F CB -0.013 38.784 39.000 -0.339 0.000 1.115 456 F HN 0.337 nan 8.300 nan 0.000 0.582 457 N N -0.737 117.961 118.700 -0.003 0.000 2.368 457 N HA -0.058 4.741 4.740 0.099 0.000 0.178 457 N C 2.117 177.611 175.510 -0.027 0.000 1.021 457 N CA 1.872 54.923 53.050 0.002 0.000 0.875 457 N CB -0.420 38.084 38.487 0.029 0.000 1.020 457 N HN 0.265 nan 8.380 nan 0.000 0.433 458 T N -1.596 112.928 114.554 -0.052 0.000 3.014 458 T HA 0.274 4.683 4.350 0.099 0.000 0.250 458 T C 1.106 175.742 174.700 -0.106 0.000 1.060 458 T CA 0.003 62.070 62.100 -0.056 0.000 1.040 458 T CB 0.265 69.119 68.868 -0.023 0.000 0.971 458 T HN 0.163 nan 8.240 nan 0.000 0.497 459 L N -0.252 120.860 121.223 -0.186 0.000 4.884 459 L HA -0.181 4.218 4.340 0.099 0.000 0.430 459 L C -0.038 176.668 176.870 -0.274 0.000 1.087 459 L CA 0.486 55.170 54.840 -0.260 0.000 1.033 459 L CB -2.046 39.917 42.059 -0.161 0.000 2.030 459 L HN 0.468 nan 8.230 nan 0.000 0.762 460 E N 0.637 120.694 120.200 -0.238 0.000 2.413 460 E HA 0.213 4.622 4.350 0.099 0.000 0.263 460 E C 0.384 176.742 176.600 -0.403 0.000 1.015 460 E CA -0.154 56.076 56.400 -0.284 0.000 0.916 460 E CB 0.462 30.029 29.700 -0.221 0.000 0.947 460 E HN 0.079 nan 8.360 nan 0.000 0.440 461 R N 2.262 122.519 120.500 -0.406 0.000 2.349 461 R HA 0.310 4.709 4.340 0.099 0.000 0.299 461 R C -0.600 175.441 176.300 -0.432 0.000 1.027 461 R CA -0.176 55.721 56.100 -0.339 0.000 0.958 461 R CB 0.738 30.906 30.300 -0.220 0.000 1.047 461 R HN 0.490 nan 8.270 nan 0.000 0.468 462 H N 2.892 121.993 119.070 0.051 0.000 2.924 462 H HA 0.265 4.879 4.556 0.097 0.000 0.333 462 H C -2.392 173.016 175.328 0.133 0.000 0.979 462 H CA -2.166 53.965 56.048 0.137 0.000 1.326 462 H CB 1.886 31.794 29.762 0.242 0.000 1.600 462 H HN 0.322 nan 8.280 nan 0.000 0.520 463 P HA 0.023 nan 4.420 nan 0.000 0.265 463 P C 0.098 177.496 177.300 0.163 0.000 1.193 463 P CA 0.153 63.273 63.100 0.032 0.000 0.765 463 P CB 1.225 32.753 31.700 -0.287 0.000 0.823 464 K N 1.724 122.226 120.400 0.170 0.000 2.148 464 K HA 0.465 4.844 4.320 0.099 0.000 0.239 464 K C 1.507 178.315 176.600 0.347 0.000 1.018 464 K CA -0.567 55.874 56.287 0.257 0.000 0.923 464 K CB 0.419 33.065 32.500 0.243 0.000 1.117 464 K HN 0.278 nan 8.250 nan 0.000 0.477 465 A N 0.901 123.965 122.820 0.406 0.000 1.917 465 A HA -0.234 4.145 4.320 0.099 0.000 0.219 465 A C 2.140 180.036 177.584 0.520 0.000 1.182 465 A CA 2.526 54.888 52.037 0.542 0.000 0.633 465 A CB -1.091 18.177 19.000 0.446 0.000 0.819 465 A HN 0.797 nan 8.150 nan 0.000 0.448 466 S N 0.270 116.188 115.700 0.364 0.000 2.383 466 S HA -0.032 4.497 4.470 0.099 0.000 0.229 466 S C 2.082 176.937 174.600 0.426 0.000 1.030 466 S CA 1.451 59.854 58.200 0.338 0.000 1.002 466 S CB -0.811 62.612 63.200 0.370 0.000 0.829 466 S HN 0.986 nan 8.310 nan 0.000 0.467 467 A N 1.123 124.132 122.820 0.315 0.000 1.877 467 A HA -0.017 4.363 4.320 0.099 0.000 0.216 467 A C 2.035 179.705 177.584 0.144 0.000 1.186 467 A CA 1.488 53.647 52.037 0.202 0.000 0.620 467 A CB -1.240 17.728 19.000 -0.053 0.000 0.822 467 A HN 0.646 nan 8.150 nan 0.000 0.443 468 Y N -2.791 117.713 120.300 0.339 0.000 2.352 468 Y HA -0.199 4.412 4.550 0.103 0.000 0.292 468 Y C 2.186 178.300 175.900 0.357 0.000 1.136 468 Y CA 1.074 59.376 58.100 0.336 0.000 1.227 468 Y CB -0.340 38.348 38.460 0.380 0.000 0.991 468 Y HN 0.618 nan 8.280 nan 0.000 0.545 469 W N -0.046 121.357 121.300 0.172 0.000 2.355 469 W HA -0.256 4.462 4.660 0.097 0.000 0.309 469 W C 1.616 177.914 176.519 -0.370 0.000 1.206 469 W CA 1.770 58.837 57.345 -0.464 0.000 1.284 469 W CB -0.694 28.253 29.460 -0.856 0.000 1.145 469 W HN 0.009 nan 8.180 nan 0.000 0.502 470 F N 0.425 120.399 119.950 0.040 0.000 2.134 470 F HA -0.145 4.444 4.527 0.102 0.000 0.299 470 F C 2.746 178.273 175.800 -0.454 0.000 1.097 470 F CA 2.272 60.106 58.000 -0.278 0.000 1.264 470 F CB -1.138 37.752 39.000 -0.185 0.000 1.001 470 F HN -0.176 nan 8.300 nan 0.000 0.479 471 R N 0.440 120.901 120.500 -0.066 0.000 2.091 471 R HA -0.181 4.218 4.340 0.099 0.000 0.238 471 R C 1.809 178.031 176.300 -0.130 0.000 1.136 471 R CA 2.085 58.125 56.100 -0.101 0.000 0.959 471 R CB -0.401 29.932 30.300 0.056 0.000 0.856 471 R HN 0.152 nan 8.270 nan 0.000 0.437 472 D N 0.084 120.425 120.400 -0.099 0.000 2.097 472 D HA -0.195 4.504 4.640 0.099 0.000 0.197 472 D C 1.820 177.916 176.300 -0.339 0.000 0.984 472 D CA 1.056 54.979 54.000 -0.128 0.000 0.826 472 D CB -0.183 40.644 40.800 0.045 0.000 0.973 472 D HN 0.212 nan 8.370 nan 0.000 0.460 473 M N 0.111 119.332 119.600 -0.632 0.000 2.175 473 M HA -0.066 4.474 4.480 0.099 0.000 0.264 473 M C 1.490 177.458 176.300 -0.554 0.000 1.063 473 M CA 1.095 55.942 55.300 -0.755 0.000 1.119 473 M CB -0.136 31.692 32.600 -1.287 0.000 1.377 473 M HN 0.006 nan 8.290 nan 0.000 0.415 474 L N 0.575 121.480 121.223 -0.531 0.000 2.592 474 L HA 0.059 4.458 4.340 0.099 0.000 0.227 474 L C 0.609 177.206 176.870 -0.455 0.000 1.127 474 L CA -0.297 54.221 54.840 -0.536 0.000 0.884 474 L CB -0.373 41.324 42.059 -0.603 0.000 1.065 474 L HN 0.209 nan 8.230 nan 0.000 0.457 475 K N -0.451 119.764 120.400 -0.309 0.000 2.436 475 K HA 0.101 4.481 4.320 0.099 0.000 0.275 475 K C -0.503 175.976 176.600 -0.202 0.000 0.999 475 K CA -0.099 56.077 56.287 -0.185 0.000 0.980 475 K CB 0.587 33.031 32.500 -0.094 0.000 0.919 475 K HN 0.038 nan 8.250 nan 0.000 0.484 476 H N 0.000 119.039 119.070 -0.051 0.000 2.539 476 H HA 0.000 4.615 4.556 0.098 0.000 0.296 476 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 476 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496