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 3f5k_1_A DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.680 175.510 0.283 0.000 1.280 5 N CA 0.000 53.155 53.050 0.175 0.000 0.885 5 N CB 0.000 38.572 38.487 0.142 0.000 1.341 6 W N 4.652 126.010 121.300 0.097 0.000 2.465 6 W HA 0.073 4.713 4.660 -0.032 0.000 0.268 6 W C 0.456 177.202 176.519 0.377 0.000 1.242 6 W CA 0.573 58.037 57.345 0.198 0.000 1.248 6 W CB -0.867 28.711 29.460 0.196 0.000 1.118 6 W HN 0.509 nan 8.180 nan 0.000 0.587 7 L N 1.671 123.008 121.223 0.190 0.000 2.313 7 L HA 0.160 4.481 4.340 -0.032 0.000 0.214 7 L C 1.976 178.931 176.870 0.142 0.000 1.119 7 L CA 1.018 55.841 54.840 -0.028 0.000 0.809 7 L CB -1.382 40.527 42.059 -0.250 0.000 0.933 7 L HN 0.196 nan 8.230 nan 0.000 0.449 8 G N 0.438 109.330 108.800 0.154 0.000 2.305 8 G HA2 -0.213 3.728 3.960 -0.032 0.000 0.287 8 G HA3 -0.213 3.728 3.960 -0.032 0.000 0.287 8 G C 0.986 175.926 174.900 0.066 0.000 1.036 8 G CA 0.506 45.678 45.100 0.119 0.000 0.887 8 G HN 0.699 nan 8.290 nan 0.000 0.505 9 G N -2.097 106.723 108.800 0.033 0.000 2.176 9 G HA2 -0.228 3.713 3.960 -0.032 0.000 0.253 9 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.253 9 G C 0.473 175.355 174.900 -0.031 0.000 0.979 9 G CA 0.514 45.611 45.100 -0.005 0.000 0.641 9 G HN 1.322 nan 8.290 nan 0.000 0.530 10 L N 1.244 122.452 121.223 -0.025 0.000 2.350 10 L HA 0.680 5.001 4.340 -0.032 0.000 0.275 10 L C 0.855 177.648 176.870 -0.128 0.000 1.099 10 L CA 0.308 55.130 54.840 -0.030 0.000 0.808 10 L CB 1.581 43.677 42.059 0.061 0.000 1.149 10 L HN 0.668 nan 8.230 nan 0.000 0.442 11 S N 1.306 116.969 115.700 -0.062 0.000 2.643 11 S HA 0.321 4.772 4.470 -0.032 0.000 0.266 11 S C 0.247 174.860 174.600 0.022 0.000 1.130 11 S CA -1.029 57.098 58.200 -0.121 0.000 0.817 11 S CB 1.296 64.435 63.200 -0.102 0.000 1.107 11 S HN 0.583 nan 8.310 nan 0.000 0.471 12 R N 0.227 120.702 120.500 -0.042 0.000 2.127 12 R HA -0.033 4.288 4.340 -0.032 0.000 0.238 12 R C 2.372 178.768 176.300 0.160 0.000 1.134 12 R CA 1.521 57.683 56.100 0.103 0.000 0.975 12 R CB -0.835 29.475 30.300 0.018 0.000 0.865 12 R HN 0.769 nan 8.270 nan 0.000 0.447 13 A N 0.884 123.743 122.820 0.065 0.000 2.067 13 A HA -0.033 4.268 4.320 -0.032 0.000 0.219 13 A C 2.139 179.726 177.584 0.006 0.000 1.158 13 A CA 1.448 53.509 52.037 0.040 0.000 0.661 13 A CB -0.264 18.739 19.000 0.006 0.000 0.801 13 A HN 0.370 nan 8.150 nan 0.000 0.452 14 A N -1.726 121.085 122.820 -0.015 0.000 2.208 14 A HA 0.464 4.765 4.320 -0.032 0.000 0.209 14 A C 0.345 177.640 177.584 -0.483 0.000 1.161 14 A CA 0.151 52.058 52.037 -0.216 0.000 0.782 14 A CB -0.247 18.594 19.000 -0.265 0.000 0.816 14 A HN 0.342 nan 8.150 nan 0.000 0.477 15 F N -0.943 118.959 119.950 -0.079 0.000 2.575 15 F HA 0.524 5.032 4.527 -0.031 0.000 0.330 15 F C -2.274 173.480 175.800 -0.075 0.000 1.056 15 F CA -2.699 55.187 58.000 -0.190 0.000 0.964 15 F CB 0.938 39.732 39.000 -0.344 0.000 1.258 15 F HN -0.189 nan 8.300 nan 0.000 0.484 16 P HA 0.038 nan 4.420 nan 0.000 0.268 16 P C -1.123 176.310 177.300 0.221 0.000 1.208 16 P CA -0.387 62.811 63.100 0.163 0.000 0.777 16 P CB 0.363 32.191 31.700 0.213 0.000 0.875 17 K N 3.027 123.526 120.400 0.165 0.000 2.524 17 K HA -0.012 4.289 4.320 -0.032 0.000 0.279 17 K C 0.887 177.599 176.600 0.187 0.000 0.993 17 K CA 0.533 56.915 56.287 0.159 0.000 1.030 17 K CB -0.179 32.390 32.500 0.115 0.000 0.891 17 K HN 0.327 nan 8.250 nan 0.000 0.488 18 R N 0.129 120.740 120.500 0.185 0.000 3.994 18 R HA -0.228 4.093 4.340 -0.032 0.000 0.403 18 R C -0.100 176.307 176.300 0.178 0.000 1.126 18 R CA 0.564 56.763 56.100 0.166 0.000 1.143 18 R CB -2.821 27.556 30.300 0.128 0.000 1.695 18 R HN 0.637 nan 8.270 nan 0.000 0.555 19 F N 1.289 121.276 119.950 0.062 0.000 2.608 19 F HA 0.138 4.646 4.527 -0.031 0.000 0.380 19 F C 0.841 176.564 175.800 -0.128 0.000 1.083 19 F CA 0.079 58.055 58.000 -0.040 0.000 1.266 19 F CB 0.693 39.672 39.000 -0.034 0.000 1.076 19 F HN -0.177 nan 8.300 nan 0.000 0.574 20 V N 7.511 127.054 119.914 -0.619 0.000 2.432 20 V HA 0.216 4.317 4.120 -0.032 0.000 0.275 20 V C -0.375 175.239 176.094 -0.801 0.000 1.043 20 V CA -0.436 61.563 62.300 -0.502 0.000 0.925 20 V CB 0.757 32.313 31.823 -0.445 0.000 0.985 20 V HN 0.517 nan 8.190 nan 0.000 0.466 21 F N 2.795 122.564 119.950 -0.302 0.000 2.458 21 F HA 0.828 5.336 4.527 -0.032 0.000 0.336 21 F C 0.744 176.313 175.800 -0.385 0.000 1.114 21 F CA -0.158 57.679 58.000 -0.271 0.000 0.987 21 F CB 2.187 41.169 39.000 -0.030 0.000 1.130 21 F HN 0.637 nan 8.300 nan 0.000 0.458 22 G N 0.429 108.878 108.800 -0.585 0.000 2.788 22 G HA2 0.653 4.594 3.960 -0.032 0.000 0.293 22 G HA3 0.653 4.594 3.960 -0.032 0.000 0.293 22 G C -1.269 173.248 174.900 -0.637 0.000 1.392 22 G CA -0.742 43.965 45.100 -0.655 0.000 0.810 22 G HN 0.634 nan 8.290 nan 0.000 0.508 23 T N -3.009 111.245 114.554 -0.500 0.000 2.926 23 T HA 0.783 5.114 4.350 -0.032 0.000 0.289 23 T C -0.952 173.783 174.700 0.058 0.000 1.054 23 T CA -0.785 61.065 62.100 -0.418 0.000 1.015 23 T CB 1.695 70.141 68.868 -0.704 0.000 1.167 23 T HN 1.678 nan 8.240 nan 0.000 0.526 24 V N 0.877 120.771 119.914 -0.032 0.000 2.925 24 V HA 0.888 4.990 4.120 -0.032 0.000 0.311 24 V C -0.646 175.300 176.094 -0.246 0.000 1.104 24 V CA 0.182 62.472 62.300 -0.016 0.000 0.954 24 V CB 1.863 33.756 31.823 0.116 0.000 1.022 24 V HN 1.593 nan 8.190 nan 0.000 0.427 25 T N 1.779 116.242 114.554 -0.152 0.000 2.804 25 T HA 0.850 5.182 4.350 -0.032 0.000 0.290 25 T C -0.303 174.428 174.700 0.052 0.000 1.099 25 T CA -0.116 61.861 62.100 -0.206 0.000 1.011 25 T CB 1.613 70.458 68.868 -0.038 0.000 1.291 25 T HN 1.796 nan 8.240 nan 0.000 0.523 26 S N -0.727 114.996 115.700 0.038 0.000 2.595 26 S HA 0.753 5.204 4.470 -0.032 0.000 0.281 26 S C 1.362 175.980 174.600 0.031 0.000 1.117 26 S CA -0.360 57.769 58.200 -0.118 0.000 0.873 26 S CB 1.320 64.033 63.200 -0.813 0.000 1.108 26 S HN 1.357 nan 8.310 nan 0.000 0.477 27 A N 1.270 124.173 122.820 0.139 0.000 1.851 27 A HA -0.049 4.252 4.320 -0.032 0.000 0.216 27 A C 1.874 179.573 177.584 0.191 0.000 1.195 27 A CA 1.919 54.107 52.037 0.252 0.000 0.622 27 A CB -1.674 17.547 19.000 0.369 0.000 0.831 27 A HN 1.112 nan 8.150 nan 0.000 0.444 28 Y N 0.725 121.082 120.300 0.096 0.000 2.333 28 Y HA -0.187 4.345 4.550 -0.030 0.000 0.290 28 Y C 2.471 178.311 175.900 -0.099 0.000 1.144 28 Y CA 2.106 60.229 58.100 0.038 0.000 1.228 28 Y CB -0.240 38.303 38.460 0.138 0.000 0.985 28 Y HN 0.477 nan 8.280 nan 0.000 0.542 29 Q N -1.206 118.503 119.800 -0.152 0.000 2.311 29 Q HA -0.042 4.280 4.340 -0.032 0.000 0.203 29 Q C 1.890 177.839 176.000 -0.086 0.000 0.954 29 Q CA 1.584 57.259 55.803 -0.212 0.000 0.885 29 Q CB 0.217 28.810 28.738 -0.242 0.000 0.963 29 Q HN 0.543 nan 8.270 nan 0.000 0.471 30 V N -4.635 115.252 119.914 -0.045 0.000 3.480 30 V HA 0.133 4.234 4.120 -0.032 0.000 0.263 30 V C 1.445 177.545 176.094 0.011 0.000 1.442 30 V CA 0.053 62.361 62.300 0.014 0.000 1.053 30 V CB 0.199 32.046 31.823 0.039 0.000 0.846 30 V HN 0.024 nan 8.190 nan 0.000 0.440 31 E N 1.906 122.105 120.200 -0.001 0.000 2.047 31 E HA 0.287 4.619 4.350 -0.032 0.000 0.191 31 E C 1.576 178.130 176.600 -0.076 0.000 0.987 31 E CA 1.159 57.560 56.400 0.002 0.000 0.799 31 E CB -0.325 29.392 29.700 0.027 0.000 0.752 31 E HN 0.895 nan 8.360 nan 0.000 0.449 32 G N 1.209 109.924 108.800 -0.142 0.000 2.601 32 G HA2 -0.334 3.607 3.960 -0.032 0.000 0.252 32 G HA3 -0.334 3.607 3.960 -0.032 0.000 0.252 32 G C 0.223 174.973 174.900 -0.251 0.000 1.294 32 G CA -0.090 44.902 45.100 -0.180 0.000 0.912 32 G HN 0.183 nan 8.290 nan 0.000 0.574 33 M N -1.623 117.797 119.600 -0.300 0.000 2.210 33 M HA -0.270 4.191 4.480 -0.032 0.000 0.198 33 M C 1.847 177.976 176.300 -0.285 0.000 0.319 33 M CA 1.497 56.546 55.300 -0.417 0.000 0.399 33 M CB -2.521 29.514 32.600 -0.941 0.000 1.227 33 M HN 2.011 nan 8.290 nan 0.000 0.931 34 A N -0.387 122.353 122.820 -0.133 0.000 1.969 34 A HA 0.263 4.564 4.320 -0.032 0.000 0.218 34 A C 1.726 179.312 177.584 0.002 0.000 1.169 34 A CA 1.813 53.848 52.037 -0.004 0.000 0.635 34 A CB 0.006 19.072 19.000 0.111 0.000 0.810 34 A HN 0.959 nan 8.150 nan 0.000 0.445 35 A N -0.830 121.967 122.820 -0.038 0.000 2.676 35 A HA 0.635 4.936 4.320 -0.032 0.000 0.297 35 A C 0.288 177.831 177.584 -0.068 0.000 1.132 35 A CA 0.129 52.143 52.037 -0.037 0.000 0.972 35 A CB 0.105 19.087 19.000 -0.029 0.000 1.197 35 A HN 0.233 nan 8.150 nan 0.000 0.524 36 S N -2.005 113.618 115.700 -0.128 0.000 2.697 36 S HA 0.657 5.108 4.470 -0.032 0.000 0.289 36 S C 0.881 175.353 174.600 -0.212 0.000 1.149 36 S CA -0.006 58.104 58.200 -0.151 0.000 0.850 36 S CB 1.378 64.475 63.200 -0.171 0.000 1.151 36 S HN 1.580 nan 8.310 nan 0.000 0.491 37 G N -0.004 108.699 108.800 -0.162 0.000 2.258 37 G HA2 0.032 3.973 3.960 -0.032 0.000 0.274 37 G HA3 0.032 3.973 3.960 -0.032 0.000 0.274 37 G C 1.115 175.998 174.900 -0.029 0.000 1.021 37 G CA 0.870 45.906 45.100 -0.108 0.000 0.798 37 G HN 2.089 nan 8.290 nan 0.000 0.507 38 G N -1.239 107.548 108.800 -0.021 0.000 2.179 38 G HA2 -0.291 3.650 3.960 -0.032 0.000 0.260 38 G HA3 -0.291 3.650 3.960 -0.032 0.000 0.260 38 G C 0.506 175.420 174.900 0.023 0.000 0.977 38 G CA 1.191 46.299 45.100 0.013 0.000 0.641 38 G HN 1.416 nan 8.290 nan 0.000 0.533 39 R N 1.032 121.536 120.500 0.007 0.000 2.489 39 R HA 0.462 4.783 4.340 -0.032 0.000 0.287 39 R C 1.090 177.417 176.300 0.045 0.000 1.053 39 R CA 0.577 56.705 56.100 0.047 0.000 1.036 39 R CB 0.025 30.344 30.300 0.032 0.000 0.966 39 R HN 0.355 nan 8.270 nan 0.000 0.432 40 G N 4.398 113.239 108.800 0.067 0.000 2.504 40 G HA2 0.370 4.311 3.960 -0.032 0.000 0.288 40 G HA3 0.370 4.311 3.960 -0.032 0.000 0.288 40 G C -2.407 172.526 174.900 0.055 0.000 1.182 40 G CA -1.345 43.783 45.100 0.047 0.000 0.894 40 G HN 0.551 nan 8.290 nan 0.000 0.521 41 P HA 0.172 nan 4.420 nan 0.000 0.274 41 P C 0.084 177.411 177.300 0.045 0.000 1.231 41 P CA -0.180 62.946 63.100 0.044 0.000 0.790 41 P CB 1.483 33.189 31.700 0.010 0.000 0.951 42 S N 1.529 117.272 115.700 0.072 0.000 2.745 42 S HA 0.322 4.774 4.470 -0.032 0.000 0.292 42 S C 1.655 176.284 174.600 0.048 0.000 1.133 42 S CA -0.769 57.472 58.200 0.069 0.000 0.998 42 S CB 0.290 63.563 63.200 0.122 0.000 1.087 42 S HN 0.516 nan 8.310 nan 0.000 0.551 43 I N -2.787 117.810 120.570 0.046 0.000 2.454 43 I HA -0.017 4.134 4.170 -0.032 0.000 0.254 43 I C 1.732 177.802 176.117 -0.078 0.000 1.156 43 I CA 1.073 62.361 61.300 -0.020 0.000 1.433 43 I CB -0.444 37.529 38.000 -0.045 0.000 1.082 43 I HN 0.630 nan 8.210 nan 0.000 0.432 44 W N 2.327 123.581 121.300 -0.076 0.000 2.436 44 W HA -0.084 4.556 4.660 -0.032 0.000 0.284 44 W C 2.041 178.514 176.519 -0.077 0.000 1.225 44 W CA 1.641 58.910 57.345 -0.127 0.000 1.271 44 W CB -0.266 28.992 29.460 -0.337 0.000 1.114 44 W HN 0.203 nan 8.180 nan 0.000 0.559 45 D N -0.223 120.226 120.400 0.082 0.000 2.097 45 D HA -0.203 4.418 4.640 -0.032 0.000 0.195 45 D C 2.278 178.743 176.300 0.275 0.000 0.989 45 D CA 2.080 56.229 54.000 0.250 0.000 0.827 45 D CB -0.660 40.242 40.800 0.171 0.000 0.966 45 D HN 0.065 nan 8.370 nan 0.000 0.456 46 A N 0.172 123.075 122.820 0.138 0.000 1.877 46 A HA -0.161 4.140 4.320 -0.032 0.000 0.216 46 A C 2.045 179.709 177.584 0.133 0.000 1.186 46 A CA 1.074 53.172 52.037 0.101 0.000 0.620 46 A CB -1.070 17.951 19.000 0.036 0.000 0.822 46 A HN 0.317 nan 8.150 nan 0.000 0.443 47 F N 0.931 120.837 119.950 -0.074 0.000 2.102 47 F HA -0.079 4.428 4.527 -0.032 0.000 0.298 47 F C 2.467 178.268 175.800 0.001 0.000 1.105 47 F CA 1.571 59.478 58.000 -0.156 0.000 1.239 47 F CB -0.279 38.423 39.000 -0.497 0.000 0.991 47 F HN 0.231 nan 8.300 nan 0.000 0.474 48 A N -1.159 121.882 122.820 0.369 0.000 2.014 48 A HA -0.162 4.139 4.320 -0.032 0.000 0.218 48 A C 1.859 179.505 177.584 0.104 0.000 1.163 48 A CA 1.354 53.612 52.037 0.367 0.000 0.652 48 A CB -1.130 18.222 19.000 0.586 0.000 0.808 48 A HN 0.628 nan 8.150 nan 0.000 0.449 49 H N -0.336 118.793 119.070 0.099 0.000 2.547 49 H HA 0.046 4.582 4.556 -0.033 0.000 0.266 49 H C -0.162 175.160 175.328 -0.011 0.000 0.988 49 H CA 0.796 56.875 56.048 0.052 0.000 1.147 49 H CB 0.114 29.910 29.762 0.056 0.000 1.365 49 H HN 0.293 nan 8.280 nan 0.000 0.589 50 T N 3.761 118.314 114.554 -0.001 0.000 2.749 50 T HA 0.174 4.505 4.350 -0.032 0.000 0.295 50 T C -2.333 172.306 174.700 -0.102 0.000 0.936 50 T CA -1.395 60.660 62.100 -0.075 0.000 1.060 50 T CB 1.575 70.343 68.868 -0.166 0.000 0.904 50 T HN 0.081 nan 8.240 nan 0.000 0.500 51 P HA 0.201 nan 4.420 nan 0.000 0.264 51 P C 1.116 178.371 177.300 -0.074 0.000 1.183 51 P CA 0.832 63.904 63.100 -0.047 0.000 0.763 51 P CB 0.316 32.001 31.700 -0.025 0.000 0.807 52 G N 3.052 111.818 108.800 -0.058 0.000 2.241 52 G HA2 -0.300 3.641 3.960 -0.032 0.000 0.244 52 G HA3 -0.300 3.641 3.960 -0.032 0.000 0.244 52 G C 1.318 176.162 174.900 -0.093 0.000 0.998 52 G CA 0.181 45.245 45.100 -0.059 0.000 0.621 52 G HN 0.462 nan 8.290 nan 0.000 0.519 53 N N 0.003 118.588 118.700 -0.193 0.000 2.216 53 N HA 0.128 4.849 4.740 -0.032 0.000 0.183 53 N C 0.900 176.380 175.510 -0.052 0.000 1.017 53 N CA 1.550 54.390 53.050 -0.349 0.000 0.861 53 N CB 0.097 37.978 38.487 -1.010 0.000 0.986 53 N HN 0.459 nan 8.380 nan 0.000 0.428 54 V N 0.532 120.484 119.914 0.062 0.000 2.769 54 V HA 0.583 4.684 4.120 -0.032 0.000 0.312 54 V C -0.169 176.000 176.094 0.125 0.000 1.061 54 V CA -1.610 60.815 62.300 0.208 0.000 0.931 54 V CB 1.588 33.643 31.823 0.387 0.000 1.010 54 V HN 0.190 nan 8.190 nan 0.000 0.433 55 A N 2.743 125.625 122.820 0.104 0.000 2.591 55 A HA 0.418 4.719 4.320 -0.032 0.000 0.244 55 A C 1.548 179.183 177.584 0.084 0.000 1.031 55 A CA 0.932 53.011 52.037 0.071 0.000 0.767 55 A CB -0.861 18.165 19.000 0.043 0.000 0.942 55 A HN 2.394 nan 8.150 nan 0.000 0.514 56 G N 2.456 111.298 108.800 0.070 0.000 2.166 56 G HA2 -0.292 3.649 3.960 -0.032 0.000 0.260 56 G HA3 -0.292 3.649 3.960 -0.032 0.000 0.260 56 G C 0.391 175.336 174.900 0.075 0.000 0.986 56 G CA 0.608 45.752 45.100 0.073 0.000 0.683 56 G HN 1.653 nan 8.290 nan 0.000 0.527 57 N N -0.985 117.757 118.700 0.069 0.000 2.710 57 N HA -0.156 4.565 4.740 -0.032 0.000 0.249 57 N C 0.619 176.179 175.510 0.082 0.000 1.059 57 N CA 1.870 54.954 53.050 0.057 0.000 0.720 57 N CB -0.481 38.020 38.487 0.024 0.000 0.983 57 N HN 0.757 nan 8.380 nan 0.000 0.544 58 Q N 0.404 120.303 119.800 0.165 0.000 2.317 58 Q HA 0.478 4.799 4.340 -0.032 0.000 0.229 58 Q C 0.925 177.099 176.000 0.290 0.000 0.984 58 Q CA -0.089 55.862 55.803 0.247 0.000 0.911 58 Q CB 1.088 30.058 28.738 0.386 0.000 1.217 58 Q HN 0.667 nan 8.270 nan 0.000 0.501 59 N N -3.113 115.685 118.700 0.163 0.000 3.039 59 N HA 0.414 5.135 4.740 -0.032 0.000 0.257 59 N C -0.106 175.091 175.510 -0.521 0.000 1.497 59 N CA -0.615 52.343 53.050 -0.153 0.000 0.861 59 N CB 0.339 38.690 38.487 -0.226 0.000 1.479 59 N HN 0.413 nan 8.380 nan 0.000 0.547 60 G N -1.311 106.983 108.800 -0.842 0.000 3.383 60 G HA2 0.046 3.987 3.960 -0.032 0.000 0.251 60 G HA3 0.046 3.987 3.960 -0.032 0.000 0.251 60 G C -0.092 174.512 174.900 -0.493 0.000 1.203 60 G CA -0.176 44.287 45.100 -1.061 0.000 0.852 60 G HN 0.559 nan 8.290 nan 0.000 0.531 61 D N 0.436 120.733 120.400 -0.173 0.000 2.116 61 D HA -0.132 4.489 4.640 -0.032 0.000 0.193 61 D C 2.425 178.667 176.300 -0.097 0.000 0.998 61 D CA 1.151 55.126 54.000 -0.042 0.000 0.836 61 D CB 0.231 41.064 40.800 0.056 0.000 0.951 61 D HN 0.284 nan 8.370 nan 0.000 0.449 62 V N -0.527 119.330 119.914 -0.095 0.000 3.013 62 V HA 0.339 4.440 4.120 -0.032 0.000 0.238 62 V C 1.321 177.380 176.094 -0.058 0.000 1.161 62 V CA 0.658 62.913 62.300 -0.075 0.000 1.170 62 V CB -0.092 31.703 31.823 -0.046 0.000 0.917 62 V HN 0.353 nan 8.190 nan 0.000 0.478 63 A N 1.432 124.237 122.820 -0.025 0.000 5.382 63 A HA -0.418 3.883 4.320 -0.032 0.000 0.307 63 A C 1.699 179.417 177.584 0.224 0.000 1.937 63 A CA 2.601 54.709 52.037 0.118 0.000 0.715 63 A CB -2.177 16.797 19.000 -0.043 0.000 1.293 63 A HN 1.141 nan 8.150 nan 0.000 0.374 64 T N -2.562 112.106 114.554 0.191 0.000 3.107 64 T HA 0.383 4.714 4.350 -0.032 0.000 0.249 64 T C 0.516 175.221 174.700 0.009 0.000 1.096 64 T CA 1.577 63.738 62.100 0.101 0.000 1.012 64 T CB -0.025 68.870 68.868 0.044 0.000 0.977 64 T HN 1.974 nan 8.240 nan 0.000 0.527 65 D N 0.965 121.371 120.400 0.010 0.000 2.772 65 D HA -0.216 4.405 4.640 -0.032 0.000 0.233 65 D C 0.714 177.031 176.300 0.029 0.000 1.143 65 D CA 0.986 54.986 54.000 -0.001 0.000 0.700 65 D CB -1.599 39.216 40.800 0.025 0.000 1.076 65 D HN 0.734 nan 8.370 nan 0.000 0.430 66 Q N -1.240 118.584 119.800 0.041 0.000 2.291 66 Q HA -0.210 4.111 4.340 -0.032 0.000 0.206 66 Q C 1.809 177.902 176.000 0.155 0.000 0.976 66 Q CA 1.173 57.032 55.803 0.093 0.000 0.875 66 Q CB -0.151 28.655 28.738 0.114 0.000 0.927 66 Q HN 0.718 nan 8.270 nan 0.000 0.450 67 Y N 0.120 120.338 120.300 -0.137 0.000 2.151 67 Y HA -0.310 4.217 4.550 -0.039 0.000 0.284 67 Y C 1.489 177.375 175.900 -0.024 0.000 1.166 67 Y CA 2.523 60.393 58.100 -0.382 0.000 1.163 67 Y CB -0.077 37.966 38.460 -0.696 0.000 0.974 67 Y HN 0.347 nan 8.280 nan 0.000 0.511 68 H N -1.811 117.374 119.070 0.191 0.000 2.547 68 H HA 0.198 4.750 4.556 -0.007 0.000 0.272 68 H C 1.319 176.655 175.328 0.013 0.000 0.971 68 H CA 0.361 56.479 56.048 0.117 0.000 1.245 68 H CB 0.272 30.085 29.762 0.085 0.000 1.440 68 H HN 0.145 nan 8.280 nan 0.000 0.540 69 R N 0.857 121.430 120.500 0.122 0.000 2.507 69 R HA 0.029 4.350 4.340 -0.032 0.000 0.298 69 R C 0.659 176.895 176.300 -0.106 0.000 0.999 69 R CA -0.126 55.952 56.100 -0.038 0.000 1.082 69 R CB 0.159 30.440 30.300 -0.032 0.000 1.246 69 R HN 0.484 nan 8.270 nan 0.000 0.553 70 Y N 0.125 120.380 120.300 -0.075 0.000 2.333 70 Y HA -0.011 4.520 4.550 -0.032 0.000 0.290 70 Y C 1.495 177.299 175.900 -0.161 0.000 1.144 70 Y CA 0.658 58.695 58.100 -0.104 0.000 1.228 70 Y CB -0.219 38.185 38.460 -0.093 0.000 0.985 70 Y HN -0.199 nan 8.280 nan 0.000 0.542 71 K N 0.610 120.516 120.400 -0.823 0.000 2.103 71 K HA -0.168 4.133 4.320 -0.032 0.000 0.204 71 K C 2.100 178.540 176.600 -0.267 0.000 1.052 71 K CA 1.302 57.148 56.287 -0.735 0.000 0.945 71 K CB -0.178 31.622 32.500 -1.167 0.000 0.722 71 K HN 0.531 nan 8.250 nan 0.000 0.443 72 E N 1.385 121.435 120.200 -0.250 0.000 2.038 72 E HA -0.238 4.093 4.350 -0.032 0.000 0.195 72 E C 1.228 177.765 176.600 -0.106 0.000 1.000 72 E CA 1.661 57.975 56.400 -0.143 0.000 0.803 72 E CB 0.116 29.731 29.700 -0.142 0.000 0.750 72 E HN 0.186 nan 8.360 nan 0.000 0.448 73 D N -0.071 120.257 120.400 -0.120 0.000 2.144 73 D HA -0.123 4.498 4.640 -0.032 0.000 0.200 73 D C 2.071 178.273 176.300 -0.164 0.000 0.978 73 D CA 0.829 54.743 54.000 -0.143 0.000 0.833 73 D CB -0.151 40.559 40.800 -0.150 0.000 0.961 73 D HN 0.113 nan 8.370 nan 0.000 0.470 74 V N 1.546 121.403 119.914 -0.095 0.000 2.358 74 V HA -0.211 3.890 4.120 -0.032 0.000 0.246 74 V C 2.009 178.100 176.094 -0.004 0.000 1.047 74 V CA 1.358 63.629 62.300 -0.047 0.000 1.035 74 V CB -0.462 31.462 31.823 0.169 0.000 0.658 74 V HN 0.125 nan 8.190 nan 0.000 0.452 75 N N 0.146 118.880 118.700 0.058 0.000 2.104 75 N HA -0.150 4.571 4.740 -0.032 0.000 0.190 75 N C 1.620 177.128 175.510 -0.003 0.000 1.024 75 N CA 1.236 54.306 53.050 0.035 0.000 0.853 75 N CB -0.547 37.966 38.487 0.044 0.000 1.008 75 N HN 0.338 nan 8.380 nan 0.000 0.424 76 L N 1.712 122.917 121.223 -0.030 0.000 2.017 76 L HA -0.055 4.266 4.340 -0.032 0.000 0.208 76 L C 2.266 179.131 176.870 -0.009 0.000 1.073 76 L CA 1.492 56.313 54.840 -0.032 0.000 0.745 76 L CB -0.864 41.154 42.059 -0.068 0.000 0.894 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 M N -1.694 117.878 119.600 -0.047 0.000 2.159 77 M HA -0.231 4.230 4.480 -0.032 0.000 0.263 77 M C 2.256 178.632 176.300 0.125 0.000 1.063 77 M CA 2.119 57.436 55.300 0.029 0.000 1.110 77 M CB -0.856 31.656 32.600 -0.147 0.000 1.374 77 M HN 0.178 nan 8.290 nan 0.000 0.411 78 K N 1.190 121.617 120.400 0.044 0.000 2.057 78 K HA -0.140 4.161 4.320 -0.032 0.000 0.207 78 K C 2.238 178.868 176.600 0.049 0.000 1.049 78 K CA 1.953 58.268 56.287 0.046 0.000 0.931 78 K CB -0.146 32.352 32.500 -0.004 0.000 0.714 78 K HN 0.604 nan 8.250 nan 0.000 0.440 79 S N 0.518 116.242 115.700 0.040 0.000 2.442 79 S HA -0.088 4.363 4.470 -0.032 0.000 0.236 79 S C 1.664 176.287 174.600 0.039 0.000 1.007 79 S CA 0.766 58.991 58.200 0.041 0.000 0.965 79 S CB -0.285 62.940 63.200 0.042 0.000 0.773 79 S HN 0.343 nan 8.310 nan 0.000 0.504 80 L N 1.069 122.318 121.223 0.044 0.000 2.611 80 L HA 0.274 4.595 4.340 -0.032 0.000 0.229 80 L C 0.276 177.005 176.870 -0.234 0.000 1.137 80 L CA -0.151 54.676 54.840 -0.022 0.000 0.901 80 L CB -0.695 41.438 42.059 0.123 0.000 1.098 80 L HN 0.230 nan 8.230 nan 0.000 0.456 81 N N -0.966 117.666 118.700 -0.112 0.000 2.782 81 N HA -0.201 4.520 4.740 -0.032 0.000 0.251 81 N C -0.147 175.225 175.510 -0.231 0.000 1.101 81 N CA 0.829 53.799 53.050 -0.134 0.000 0.764 81 N CB -1.635 36.709 38.487 -0.238 0.000 1.122 81 N HN 0.208 nan 8.380 nan 0.000 0.561 82 F N 1.134 121.070 119.950 -0.023 0.000 2.450 82 F HA 0.120 4.628 4.527 -0.032 0.000 0.339 82 F C 1.951 177.770 175.800 0.033 0.000 1.146 82 F CA -0.044 57.934 58.000 -0.037 0.000 1.267 82 F CB 0.562 39.502 39.000 -0.101 0.000 1.178 82 F HN -0.110 nan 8.300 nan 0.000 0.585 83 D N 0.761 121.300 120.400 0.232 0.000 2.392 83 D HA 0.275 4.896 4.640 -0.032 0.000 0.206 83 D C 0.193 176.572 176.300 0.131 0.000 1.046 83 D CA 0.496 54.594 54.000 0.164 0.000 0.865 83 D CB 0.603 41.483 40.800 0.133 0.000 0.969 83 D HN 0.409 nan 8.370 nan 0.000 0.509 84 A N 0.134 123.023 122.820 0.114 0.000 2.609 84 A HA 0.534 4.835 4.320 -0.032 0.000 0.291 84 A C -2.158 175.602 177.584 0.292 0.000 1.096 84 A CA -0.651 51.494 52.037 0.179 0.000 0.684 84 A CB 1.924 20.952 19.000 0.047 0.000 1.282 84 A HN 0.018 nan 8.150 nan 0.000 0.412 85 Y N 0.775 121.243 120.300 0.280 0.000 2.354 85 Y HA 0.615 5.146 4.550 -0.032 0.000 0.330 85 Y C -0.311 175.809 175.900 0.367 0.000 1.011 85 Y CA -0.834 57.425 58.100 0.265 0.000 1.099 85 Y CB 1.465 40.041 38.460 0.193 0.000 1.179 85 Y HN 0.816 nan 8.280 nan 0.000 0.442 86 R N 7.301 127.816 120.500 0.025 0.000 2.229 86 R HA 0.578 4.899 4.340 -0.032 0.000 0.328 86 R C -1.592 174.457 176.300 -0.418 0.000 1.009 86 R CA -0.253 55.700 56.100 -0.244 0.000 0.864 86 R CB 0.284 30.308 30.300 -0.460 0.000 1.085 86 R HN 0.589 nan 8.270 nan 0.000 0.453 87 F N 0.757 120.413 119.950 -0.489 0.000 2.675 87 F HA 0.662 5.172 4.527 -0.028 0.000 0.324 87 F C -1.081 174.651 175.800 -0.114 0.000 1.106 87 F CA -1.141 56.618 58.000 -0.402 0.000 0.970 87 F CB 1.372 40.049 39.000 -0.538 0.000 1.385 87 F HN 0.413 nan 8.300 nan 0.000 0.489 88 S N 0.783 116.555 115.700 0.120 0.000 2.568 88 S HA 0.754 5.205 4.470 -0.032 0.000 0.302 88 S C -0.977 173.751 174.600 0.214 0.000 1.082 88 S CA -0.778 57.472 58.200 0.083 0.000 1.009 88 S CB 1.562 64.867 63.200 0.175 0.000 1.069 88 S HN 0.722 nan 8.310 nan 0.000 0.500 89 I N 2.306 122.899 120.570 0.038 0.000 2.365 89 I HA 0.265 4.416 4.170 -0.032 0.000 0.291 89 I C 0.560 176.807 176.117 0.216 0.000 1.004 89 I CA -0.406 60.785 61.300 -0.182 0.000 1.311 89 I CB 1.746 39.542 38.000 -0.340 0.000 1.401 89 I HN 0.766 nan 8.210 nan 0.000 0.491 90 S N 6.527 122.451 115.700 0.374 0.000 2.455 90 S HA -0.004 4.447 4.470 -0.032 0.000 0.278 90 S C 0.846 175.735 174.600 0.482 0.000 1.216 90 S CA -0.401 58.072 58.200 0.454 0.000 1.055 90 S CB 0.259 63.744 63.200 0.474 0.000 0.939 90 S HN 0.697 nan 8.310 nan 0.000 0.494 91 W N 4.829 126.247 121.300 0.197 0.000 2.321 91 W HA -0.172 4.469 4.660 -0.033 0.000 0.306 91 W C 2.254 178.811 176.519 0.063 0.000 1.217 91 W CA 2.067 59.341 57.345 -0.118 0.000 1.257 91 W CB -1.229 28.041 29.460 -0.316 0.000 1.145 91 W HN 0.865 nan 8.180 nan 0.000 0.509 92 S N -0.304 115.610 115.700 0.357 0.000 2.522 92 S HA -0.073 4.378 4.470 -0.032 0.000 0.227 92 S C 1.920 176.665 174.600 0.241 0.000 0.986 92 S CA 0.855 59.188 58.200 0.221 0.000 0.929 92 S CB -0.335 62.934 63.200 0.115 0.000 0.769 92 S HN 0.388 nan 8.310 nan 0.000 0.529 93 R N 0.442 121.134 120.500 0.320 0.000 2.119 93 R HA 0.142 4.463 4.340 -0.032 0.000 0.222 93 R C 1.683 178.165 176.300 0.303 0.000 1.088 93 R CA 0.983 57.271 56.100 0.312 0.000 0.984 93 R CB -0.102 30.456 30.300 0.430 0.000 0.884 93 R HN 0.381 nan 8.270 nan 0.000 0.447 94 I N -0.157 120.616 120.570 0.339 0.000 2.235 94 I HA -0.068 4.083 4.170 -0.032 0.000 0.241 94 I C 0.344 176.317 176.117 -0.239 0.000 1.085 94 I CA 1.173 62.542 61.300 0.116 0.000 1.378 94 I CB -0.467 37.668 38.000 0.225 0.000 1.076 94 I HN -0.046 nan 8.210 nan 0.000 0.415 95 F N 1.638 121.703 119.950 0.191 0.000 2.359 95 F HA 0.353 4.862 4.527 -0.030 0.000 0.370 95 F C -1.671 174.174 175.800 0.076 0.000 1.077 95 F CA -1.791 56.276 58.000 0.112 0.000 1.136 95 F CB 0.719 39.824 39.000 0.174 0.000 1.387 95 F HN -0.151 nan 8.300 nan 0.000 0.468 96 P HA -0.161 nan 4.420 nan 0.000 0.218 96 P C 0.629 177.967 177.300 0.063 0.000 1.146 96 P CA 1.466 64.628 63.100 0.103 0.000 0.813 96 P CB 0.293 32.035 31.700 0.069 0.000 0.778 97 D N -2.565 117.883 120.400 0.080 0.000 2.363 97 D HA 0.169 4.790 4.640 -0.032 0.000 0.214 97 D C 1.589 177.871 176.300 -0.031 0.000 1.093 97 D CA 0.660 54.673 54.000 0.021 0.000 0.837 97 D CB 0.088 40.910 40.800 0.036 0.000 0.948 97 D HN 0.120 nan 8.370 nan 0.000 0.507 98 G N 1.744 110.529 108.800 -0.026 0.000 2.234 98 G HA2 -0.275 3.666 3.960 -0.032 0.000 0.260 98 G HA3 -0.275 3.666 3.960 -0.032 0.000 0.260 98 G C 0.222 175.088 174.900 -0.057 0.000 0.987 98 G CA 0.688 45.637 45.100 -0.250 0.000 0.625 98 G HN 0.505 nan 8.290 nan 0.000 0.532 99 E N -1.926 118.259 120.200 -0.025 0.000 2.423 99 E HA 0.573 4.904 4.350 -0.032 0.000 0.280 99 E C 0.719 177.353 176.600 0.057 0.000 1.030 99 E CA -0.502 55.824 56.400 -0.123 0.000 0.812 99 E CB 1.323 31.003 29.700 -0.035 0.000 1.313 99 E HN 1.754 nan 8.360 nan 0.000 0.456 100 G N 1.732 110.571 108.800 0.065 0.000 2.588 100 G HA2 -0.336 3.605 3.960 -0.032 0.000 0.273 100 G HA3 -0.336 3.605 3.960 -0.032 0.000 0.273 100 G C -0.240 174.818 174.900 0.262 0.000 1.211 100 G CA 0.151 45.340 45.100 0.148 0.000 0.958 100 G HN 0.759 nan 8.290 nan 0.000 0.543 101 R N 0.436 121.051 120.500 0.192 0.000 2.442 101 R HA 0.450 4.771 4.340 -0.032 0.000 0.291 101 R C 0.055 176.388 176.300 0.056 0.000 1.069 101 R CA -0.178 55.992 56.100 0.117 0.000 1.022 101 R CB 0.437 30.780 30.300 0.071 0.000 0.976 101 R HN 0.417 nan 8.270 nan 0.000 0.443 102 V N 4.603 124.451 119.914 -0.109 0.000 2.498 102 V HA 0.032 4.133 4.120 -0.032 0.000 0.279 102 V C 0.251 176.242 176.094 -0.172 0.000 1.048 102 V CA -0.554 61.509 62.300 -0.394 0.000 0.967 102 V CB 1.227 32.752 31.823 -0.496 0.000 0.988 102 V HN 0.731 nan 8.190 nan 0.000 0.473 103 N N 4.434 123.040 118.700 -0.157 0.000 2.482 103 N HA 0.113 4.834 4.740 -0.032 0.000 0.242 103 N C 1.038 176.571 175.510 0.038 0.000 1.100 103 N CA -0.108 52.931 53.050 -0.018 0.000 0.946 103 N CB 0.961 39.464 38.487 0.028 0.000 1.227 103 N HN 0.529 nan 8.380 nan 0.000 0.508 104 Q N 1.817 121.649 119.800 0.053 0.000 2.170 104 Q HA -0.195 4.126 4.340 -0.032 0.000 0.203 104 Q C 1.118 177.199 176.000 0.135 0.000 0.976 104 Q CA 1.137 56.999 55.803 0.097 0.000 0.858 104 Q CB -0.055 28.732 28.738 0.082 0.000 0.907 104 Q HN 0.801 nan 8.270 nan 0.000 0.433 105 E N -0.093 120.181 120.200 0.124 0.000 2.110 105 E HA -0.145 4.186 4.350 -0.032 0.000 0.193 105 E C 1.917 178.644 176.600 0.213 0.000 0.988 105 E CA 1.074 57.566 56.400 0.154 0.000 0.804 105 E CB -0.151 29.629 29.700 0.132 0.000 0.745 105 E HN 0.405 nan 8.360 nan 0.000 0.458 106 G N 0.432 109.365 108.800 0.221 0.000 2.404 106 G HA2 -0.222 3.719 3.960 -0.032 0.000 0.215 106 G HA3 -0.222 3.719 3.960 -0.032 0.000 0.215 106 G C 1.651 176.801 174.900 0.417 0.000 1.174 106 G CA 0.882 46.166 45.100 0.308 0.000 0.780 106 G HN 0.223 nan 8.290 nan 0.000 0.537 107 V N 1.806 121.964 119.914 0.407 0.000 2.282 107 V HA -0.218 3.883 4.120 -0.032 0.000 0.249 107 V C 3.354 179.701 176.094 0.421 0.000 1.057 107 V CA 2.172 64.787 62.300 0.525 0.000 1.032 107 V CB -1.025 31.030 31.823 0.387 0.000 0.645 107 V HN 0.482 nan 8.190 nan 0.000 0.447 108 A N -0.881 122.093 122.820 0.257 0.000 1.908 108 A HA -0.282 4.019 4.320 -0.032 0.000 0.218 108 A C 2.160 179.783 177.584 0.064 0.000 1.181 108 A CA 2.181 54.315 52.037 0.161 0.000 0.627 108 A CB -0.794 18.284 19.000 0.131 0.000 0.818 108 A HN 0.664 nan 8.150 nan 0.000 0.445 109 Y N -0.473 119.759 120.300 -0.113 0.000 2.097 109 Y HA -0.300 4.229 4.550 -0.034 0.000 0.282 109 Y C 2.163 177.766 175.900 -0.495 0.000 1.152 109 Y CA 2.068 59.892 58.100 -0.459 0.000 1.136 109 Y CB -0.754 37.314 38.460 -0.652 0.000 0.975 109 Y HN 0.379 nan 8.280 nan 0.000 0.498 110 Y N 0.380 120.529 120.300 -0.251 0.000 2.242 110 Y HA -0.207 4.327 4.550 -0.027 0.000 0.291 110 Y C 2.488 178.219 175.900 -0.283 0.000 1.137 110 Y CA 1.441 59.292 58.100 -0.416 0.000 1.181 110 Y CB -0.938 37.304 38.460 -0.363 0.000 0.989 110 Y HN 0.201 nan 8.280 nan 0.000 0.527 111 N N 0.339 119.140 118.700 0.168 0.000 2.069 111 N HA -0.185 4.536 4.740 -0.032 0.000 0.191 111 N C 1.442 176.945 175.510 -0.011 0.000 1.031 111 N CA 1.352 54.510 53.050 0.180 0.000 0.852 111 N CB -0.514 38.116 38.487 0.237 0.000 1.018 111 N HN 0.383 nan 8.380 nan 0.000 0.423 112 N N 0.997 119.611 118.700 -0.145 0.000 2.120 112 N HA -0.124 4.597 4.740 -0.032 0.000 0.188 112 N C 1.809 177.168 175.510 -0.253 0.000 1.024 112 N CA 0.450 53.401 53.050 -0.165 0.000 0.852 112 N CB -0.518 37.856 38.487 -0.188 0.000 1.003 112 N HN 0.202 nan 8.380 nan 0.000 0.424 113 L N 1.239 122.056 121.223 -0.678 0.000 2.005 113 L HA 0.020 4.341 4.340 -0.032 0.000 0.207 113 L C 2.004 178.752 176.870 -0.203 0.000 1.072 113 L CA 1.276 55.734 54.840 -0.637 0.000 0.744 113 L CB -0.675 40.733 42.059 -1.086 0.000 0.895 113 L HN 0.059 nan 8.230 nan 0.000 0.433 114 I N 0.095 120.577 120.570 -0.146 0.000 2.163 114 I HA -0.319 3.832 4.170 -0.032 0.000 0.243 114 I C 2.131 178.281 176.117 0.055 0.000 1.085 114 I CA 1.321 62.633 61.300 0.019 0.000 1.347 114 I CB -0.558 37.476 38.000 0.057 0.000 1.044 114 I HN 0.389 nan 8.210 nan 0.000 0.408 115 N N 0.042 118.779 118.700 0.062 0.000 2.120 115 N HA -0.238 4.483 4.740 -0.032 0.000 0.188 115 N C 1.831 177.412 175.510 0.118 0.000 1.024 115 N CA 1.399 54.502 53.050 0.089 0.000 0.852 115 N CB -0.559 37.985 38.487 0.096 0.000 1.003 115 N HN 0.357 nan 8.380 nan 0.000 0.424 116 Y N 1.665 121.984 120.300 0.032 0.000 2.200 116 Y HA -0.026 4.509 4.550 -0.024 0.000 0.290 116 Y C 2.237 178.153 175.900 0.027 0.000 1.137 116 Y CA 1.047 59.174 58.100 0.045 0.000 1.163 116 Y CB -0.461 38.066 38.460 0.111 0.000 0.988 116 Y HN -0.038 nan 8.280 nan 0.000 0.518 117 L N -0.668 120.593 121.223 0.064 0.000 1.990 117 L HA -0.325 3.996 4.340 -0.032 0.000 0.213 117 L C 2.456 179.304 176.870 -0.037 0.000 1.072 117 L CA 1.753 56.599 54.840 0.010 0.000 0.755 117 L CB -0.824 41.302 42.059 0.111 0.000 0.889 117 L HN 0.267 nan 8.230 nan 0.000 0.432 118 L N -0.937 120.284 121.223 -0.003 0.000 2.046 118 L HA -0.247 4.074 4.340 -0.032 0.000 0.208 118 L C 2.715 179.550 176.870 -0.058 0.000 1.077 118 L CA 1.222 56.058 54.840 -0.008 0.000 0.747 118 L CB -0.570 41.500 42.059 0.019 0.000 0.896 118 L HN 0.415 nan 8.230 nan 0.000 0.432 119 Q N 0.407 120.147 119.800 -0.100 0.000 2.135 119 Q HA -0.208 4.113 4.340 -0.032 0.000 0.204 119 Q C 1.506 177.383 176.000 -0.205 0.000 0.981 119 Q CA 1.311 57.030 55.803 -0.141 0.000 0.856 119 Q CB 0.233 28.876 28.738 -0.159 0.000 0.902 119 Q HN 0.313 nan 8.270 nan 0.000 0.425 120 K N -0.854 119.371 120.400 -0.292 0.000 2.404 120 K HA 0.096 4.397 4.320 -0.032 0.000 0.194 120 K C 0.723 177.247 176.600 -0.126 0.000 1.023 120 K CA 0.718 56.851 56.287 -0.257 0.000 1.094 120 K CB 0.639 32.915 32.500 -0.374 0.000 0.841 120 K HN 0.402 nan 8.250 nan 0.000 0.523 121 G N 2.058 110.808 108.800 -0.083 0.000 2.176 121 G HA2 -0.205 3.736 3.960 -0.032 0.000 0.252 121 G HA3 -0.205 3.736 3.960 -0.032 0.000 0.252 121 G C -0.033 174.871 174.900 0.008 0.000 1.024 121 G CA -0.189 44.891 45.100 -0.034 0.000 0.755 121 G HN 0.180 nan 8.290 nan 0.000 0.507 122 I N 1.398 121.981 120.570 0.022 0.000 2.354 122 I HA 0.308 4.459 4.170 -0.032 0.000 0.292 122 I C 0.762 176.960 176.117 0.136 0.000 0.989 122 I CA -0.451 60.901 61.300 0.087 0.000 1.188 122 I CB 1.125 39.173 38.000 0.081 0.000 1.342 122 I HN -0.005 nan 8.210 nan 0.000 0.457 123 T N 8.541 123.202 114.554 0.178 0.000 2.779 123 T HA 0.206 4.537 4.350 -0.032 0.000 0.296 123 T C -2.291 172.596 174.700 0.312 0.000 0.938 123 T CA -0.950 61.274 62.100 0.207 0.000 1.119 123 T CB 0.391 69.388 68.868 0.215 0.000 0.891 123 T HN 0.376 nan 8.240 nan 0.000 0.526 124 P HA 0.190 nan 4.420 nan 0.000 0.276 124 P C -1.265 176.053 177.300 0.031 0.000 1.243 124 P CA -0.438 62.810 63.100 0.248 0.000 0.768 124 P CB 0.303 32.124 31.700 0.202 0.000 0.856 125 Y N 2.279 122.502 120.300 -0.129 0.000 2.369 125 Y HA 0.291 4.822 4.550 -0.032 0.000 0.337 125 Y C 0.341 175.991 175.900 -0.416 0.000 0.961 125 Y CA -0.676 57.283 58.100 -0.235 0.000 1.186 125 Y CB 1.437 39.785 38.460 -0.186 0.000 1.139 125 Y HN 0.090 nan 8.280 nan 0.000 0.494 126 V N 4.086 123.744 119.914 -0.428 0.000 2.384 126 V HA 0.304 4.405 4.120 -0.032 0.000 0.287 126 V C -0.353 175.690 176.094 -0.086 0.000 1.020 126 V CA -1.218 60.722 62.300 -0.599 0.000 0.850 126 V CB 1.420 32.729 31.823 -0.858 0.000 0.987 126 V HN 0.654 nan 8.190 nan 0.000 0.436 127 N N 2.852 121.519 118.700 -0.055 0.000 2.472 127 N HA 0.405 5.126 4.740 -0.032 0.000 0.277 127 N C 0.898 176.493 175.510 0.142 0.000 1.081 127 N CA -0.391 52.746 53.050 0.145 0.000 0.973 127 N CB 1.375 39.938 38.487 0.127 0.000 1.105 127 N HN 0.626 nan 8.380 nan 0.000 0.470 128 L N 1.634 122.977 121.223 0.199 0.000 2.240 128 L HA 0.084 4.405 4.340 -0.032 0.000 0.211 128 L C -0.229 176.959 176.870 0.529 0.000 1.106 128 L CA 0.551 55.514 54.840 0.204 0.000 0.793 128 L CB -0.046 41.988 42.059 -0.043 0.000 0.927 128 L HN 0.595 nan 8.230 nan 0.000 0.446 129 Y N -1.056 119.449 120.300 0.343 0.000 2.441 129 Y HA 0.342 4.874 4.550 -0.031 0.000 0.334 129 Y C -0.932 175.179 175.900 0.352 0.000 1.061 129 Y CA -1.073 57.321 58.100 0.489 0.000 1.032 129 Y CB 1.191 40.046 38.460 0.659 0.000 1.266 129 Y HN -0.034 nan 8.280 nan 0.000 0.441 130 H N 6.532 125.465 119.070 -0.228 0.000 2.514 130 H HA 0.268 4.806 4.556 -0.030 0.000 0.226 130 H C -0.736 174.355 175.328 -0.395 0.000 1.421 130 H CA -0.184 55.680 56.048 -0.307 0.000 1.394 130 H CB -0.260 29.424 29.762 -0.130 0.000 1.701 130 H HN 0.920 nan 8.280 nan 0.000 0.515 131 Y N -0.578 119.420 120.300 -0.503 0.000 4.894 131 Y HA -0.341 4.190 4.550 -0.032 0.000 0.270 131 Y C 0.230 176.102 175.900 -0.046 0.000 0.930 131 Y CA 0.529 58.489 58.100 -0.233 0.000 1.814 131 Y CB -0.932 37.303 38.460 -0.375 0.000 1.235 131 Y HN 0.547 nan 8.280 nan 0.000 0.480 132 D N 1.502 121.863 120.400 -0.066 0.000 3.168 132 D HA 0.311 4.932 4.640 -0.032 0.000 0.255 132 D C -0.019 176.453 176.300 0.286 0.000 1.314 132 D CA -0.306 53.817 54.000 0.205 0.000 0.900 132 D CB -0.033 40.916 40.800 0.248 0.000 1.072 132 D HN 0.212 nan 8.370 nan 0.000 0.487 133 L N 1.123 122.621 121.223 0.458 0.000 2.601 133 L HA 0.145 4.466 4.340 -0.032 0.000 0.277 133 L C -2.270 174.622 176.870 0.037 0.000 1.219 133 L CA -0.960 54.111 54.840 0.385 0.000 0.915 133 L CB 0.068 42.353 42.059 0.377 0.000 1.160 133 L HN -0.034 nan 8.230 nan 0.000 0.494 134 P HA -0.089 nan 4.420 nan 0.000 0.261 134 P C 0.517 177.717 177.300 -0.165 0.000 1.183 134 P CA -0.050 62.909 63.100 -0.236 0.000 0.761 134 P CB 0.514 31.919 31.700 -0.491 0.000 0.785 135 L N 5.535 126.712 121.223 -0.077 0.000 2.089 135 L HA -0.269 4.052 4.340 -0.032 0.000 0.213 135 L C 2.161 178.982 176.870 -0.080 0.000 1.079 135 L CA 2.411 57.214 54.840 -0.061 0.000 0.758 135 L CB -1.439 40.600 42.059 -0.034 0.000 0.891 135 L HN 0.431 nan 8.230 nan 0.000 0.433 136 A N -0.928 121.839 122.820 -0.089 0.000 1.940 136 A HA -0.191 4.110 4.320 -0.032 0.000 0.219 136 A C 2.244 179.783 177.584 -0.077 0.000 1.176 136 A CA 2.037 54.027 52.037 -0.079 0.000 0.631 136 A CB -0.757 18.204 19.000 -0.065 0.000 0.814 136 A HN 0.525 nan 8.150 nan 0.000 0.446 137 L N -1.333 119.817 121.223 -0.122 0.000 2.131 137 L HA -0.115 4.206 4.340 -0.032 0.000 0.206 137 L C 2.594 179.430 176.870 -0.057 0.000 1.087 137 L CA 1.425 56.227 54.840 -0.064 0.000 0.767 137 L CB -0.537 41.323 42.059 -0.332 0.000 0.917 137 L HN 0.424 nan 8.230 nan 0.000 0.441 138 E N 1.242 121.375 120.200 -0.113 0.000 2.058 138 E HA -0.234 4.098 4.350 -0.032 0.000 0.194 138 E C 2.092 178.659 176.600 -0.055 0.000 0.997 138 E CA 1.720 58.074 56.400 -0.078 0.000 0.801 138 E CB 0.046 29.710 29.700 -0.060 0.000 0.746 138 E HN 0.269 nan 8.360 nan 0.000 0.450 139 K N -0.175 120.186 120.400 -0.065 0.000 2.062 139 K HA -0.087 4.214 4.320 -0.032 0.000 0.205 139 K C 2.294 178.830 176.600 -0.108 0.000 1.051 139 K CA 1.301 57.544 56.287 -0.073 0.000 0.941 139 K CB -0.105 32.352 32.500 -0.071 0.000 0.719 139 K HN 0.014 nan 8.250 nan 0.000 0.440 140 K N -0.171 120.139 120.400 -0.150 0.000 2.116 140 K HA -0.080 4.221 4.320 -0.032 0.000 0.203 140 K C 1.097 177.441 176.600 -0.426 0.000 1.052 140 K CA 1.213 57.302 56.287 -0.330 0.000 0.952 140 K CB 0.217 32.428 32.500 -0.482 0.000 0.729 140 K HN 0.132 nan 8.250 nan 0.000 0.446 141 Y N -1.460 118.772 120.300 -0.115 0.000 2.444 141 Y HA 0.262 4.793 4.550 -0.032 0.000 0.252 141 Y C 1.105 176.938 175.900 -0.112 0.000 1.091 141 Y CA 0.170 58.199 58.100 -0.118 0.000 1.276 141 Y CB 1.621 39.987 38.460 -0.157 0.000 1.170 141 Y HN 0.257 nan 8.280 nan 0.000 0.517 142 G N 0.336 109.152 108.800 0.026 0.000 2.132 142 G HA2 -0.051 3.890 3.960 -0.032 0.000 0.234 142 G HA3 -0.051 3.890 3.960 -0.032 0.000 0.234 142 G C 0.984 175.870 174.900 -0.024 0.000 0.989 142 G CA 0.117 45.221 45.100 0.006 0.000 0.676 142 G HN 0.992 nan 8.290 nan 0.000 0.522 143 G N -0.623 108.109 108.800 -0.113 0.000 2.596 143 G HA2 -0.326 3.615 3.960 -0.032 0.000 0.295 143 G HA3 -0.326 3.615 3.960 -0.032 0.000 0.295 143 G C 0.891 175.544 174.900 -0.412 0.000 1.240 143 G CA 1.035 45.938 45.100 -0.328 0.000 0.985 143 G HN 1.101 nan 8.290 nan 0.000 0.555 144 W N 0.900 122.104 121.300 -0.160 0.000 2.961 144 W HA 0.391 5.032 4.660 -0.032 0.000 0.240 144 W C 2.452 178.759 176.519 -0.355 0.000 1.305 144 W CA 0.174 57.281 57.345 -0.397 0.000 1.465 144 W CB -0.210 28.836 29.460 -0.689 0.000 1.135 144 W HN 0.305 nan 8.180 nan 0.000 0.688 145 L N 0.240 121.418 121.223 -0.075 0.000 2.376 145 L HA -0.055 4.266 4.340 -0.032 0.000 0.219 145 L C 1.088 177.932 176.870 -0.044 0.000 1.133 145 L CA 0.564 55.363 54.840 -0.069 0.000 0.816 145 L CB -0.537 41.525 42.059 0.004 0.000 0.933 145 L HN -0.103 nan 8.230 nan 0.000 0.449 146 N N 0.441 119.103 118.700 -0.063 0.000 2.426 146 N HA 0.195 4.916 4.740 -0.032 0.000 0.257 146 N C 0.778 176.253 175.510 -0.057 0.000 1.002 146 N CA 0.296 53.319 53.050 -0.044 0.000 0.942 146 N CB 1.909 40.380 38.487 -0.026 0.000 1.112 146 N HN 0.017 nan 8.380 nan 0.000 0.499 147 A N 4.008 126.821 122.820 -0.013 0.000 2.084 147 A HA -0.199 4.102 4.320 -0.032 0.000 0.221 147 A C 1.930 179.504 177.584 -0.016 0.000 1.161 147 A CA 1.494 53.535 52.037 0.007 0.000 0.653 147 A CB -0.245 18.777 19.000 0.037 0.000 0.802 147 A HN 0.699 nan 8.150 nan 0.000 0.457 148 K N -0.693 119.678 120.400 -0.048 0.000 2.360 148 K HA -0.083 4.218 4.320 -0.032 0.000 0.201 148 K C 1.684 178.177 176.600 -0.178 0.000 1.046 148 K CA 1.206 57.434 56.287 -0.099 0.000 0.940 148 K CB -0.352 32.086 32.500 -0.103 0.000 0.748 148 K HN 0.337 nan 8.250 nan 0.000 0.465 149 M N 0.081 119.556 119.600 -0.208 0.000 2.195 149 M HA -0.136 4.325 4.480 -0.032 0.000 0.260 149 M C 2.068 178.390 176.300 0.037 0.000 1.066 149 M CA 1.750 56.909 55.300 -0.236 0.000 1.089 149 M CB -1.345 30.981 32.600 -0.455 0.000 1.377 149 M HN 0.310 nan 8.290 nan 0.000 0.411 150 A N 0.223 123.094 122.820 0.084 0.000 1.883 150 A HA -0.197 4.104 4.320 -0.032 0.000 0.217 150 A C 1.946 179.618 177.584 0.146 0.000 1.186 150 A CA 2.070 54.212 52.037 0.175 0.000 0.624 150 A CB -0.700 18.377 19.000 0.129 0.000 0.822 150 A HN 0.403 nan 8.150 nan 0.000 0.444 151 D N -0.111 120.321 120.400 0.052 0.000 2.117 151 D HA -0.080 4.541 4.640 -0.032 0.000 0.198 151 D C 1.991 178.298 176.300 0.011 0.000 0.982 151 D CA 1.040 55.051 54.000 0.018 0.000 0.828 151 D CB -0.335 40.453 40.800 -0.019 0.000 0.967 151 D HN 0.447 nan 8.370 nan 0.000 0.464 152 L N -0.354 120.862 121.223 -0.011 0.000 2.056 152 L HA -0.132 4.190 4.340 -0.032 0.000 0.207 152 L C 2.349 179.349 176.870 0.217 0.000 1.078 152 L CA 0.735 55.593 54.840 0.031 0.000 0.749 152 L CB -0.362 41.633 42.059 -0.106 0.000 0.901 152 L HN -0.032 nan 8.230 nan 0.000 0.433 153 F N 0.630 120.665 119.950 0.142 0.000 2.186 153 F HA -0.201 4.307 4.527 -0.032 0.000 0.299 153 F C 2.468 178.219 175.800 -0.082 0.000 1.090 153 F CA 1.803 59.835 58.000 0.054 0.000 1.307 153 F CB -0.423 38.749 39.000 0.286 0.000 1.019 153 F HN -0.070 nan 8.300 nan 0.000 0.489 154 T N 0.186 114.721 114.554 -0.033 0.000 2.788 154 T HA -0.161 4.170 4.350 -0.032 0.000 0.268 154 T C 1.760 176.317 174.700 -0.239 0.000 1.044 154 T CA 1.547 63.554 62.100 -0.155 0.000 1.139 154 T CB -0.211 68.658 68.868 0.001 0.000 0.867 154 T HN 0.213 nan 8.240 nan 0.000 0.454 155 E N 0.420 120.526 120.200 -0.158 0.000 2.106 155 E HA -0.080 4.251 4.350 -0.032 0.000 0.192 155 E C 1.862 178.339 176.600 -0.206 0.000 0.984 155 E CA 0.866 57.182 56.400 -0.140 0.000 0.806 155 E CB -0.457 29.180 29.700 -0.106 0.000 0.750 155 E HN 0.642 nan 8.360 nan 0.000 0.458 156 Y N 1.479 121.476 120.300 -0.505 0.000 2.145 156 Y HA -0.137 4.393 4.550 -0.032 0.000 0.286 156 Y C 2.221 177.741 175.900 -0.634 0.000 1.145 156 Y CA 1.496 59.233 58.100 -0.605 0.000 1.148 156 Y CB -0.699 37.075 38.460 -1.143 0.000 0.981 156 Y HN -0.024 nan 8.280 nan 0.000 0.507 157 A N 0.260 122.332 122.820 -1.247 0.000 1.908 157 A HA -0.239 4.062 4.320 -0.032 0.000 0.218 157 A C 2.210 178.911 177.584 -1.473 0.000 1.181 157 A CA 1.957 53.003 52.037 -1.652 0.000 0.627 157 A CB -1.186 16.898 19.000 -1.526 0.000 0.818 157 A HN 0.641 nan 8.150 nan 0.000 0.445 158 D N -1.083 118.902 120.400 -0.691 0.000 2.104 158 D HA -0.203 4.418 4.640 -0.032 0.000 0.194 158 D C 1.782 177.902 176.300 -0.300 0.000 0.994 158 D CA 1.628 55.475 54.000 -0.256 0.000 0.830 158 D CB -0.273 40.545 40.800 0.030 0.000 0.959 158 D HN 0.387 nan 8.370 nan 0.000 0.452 159 F N 1.256 121.025 119.950 -0.301 0.000 2.095 159 F HA -0.234 4.273 4.527 -0.033 0.000 0.298 159 F C 2.600 178.206 175.800 -0.323 0.000 1.104 159 F CA 1.546 59.450 58.000 -0.160 0.000 1.232 159 F CB -0.507 38.591 39.000 0.164 0.000 0.987 159 F HN 0.102 nan 8.300 nan 0.000 0.475 160 C N 0.276 119.314 119.300 -0.436 0.000 2.432 160 C HA -0.176 4.265 4.460 -0.032 0.000 0.277 160 C C 2.638 177.358 174.990 -0.450 0.000 1.249 160 C CA 0.712 59.497 59.018 -0.390 0.000 1.725 160 C CB -1.683 25.726 27.740 -0.552 0.000 2.028 160 C HN 0.483 nan 8.230 nan 0.000 0.477 161 F N 1.640 121.132 119.950 -0.763 0.000 2.095 161 F HA -0.131 4.377 4.527 -0.031 0.000 0.298 161 F C 2.407 177.750 175.800 -0.760 0.000 1.104 161 F CA 1.533 59.044 58.000 -0.816 0.000 1.232 161 F CB -1.203 37.127 39.000 -1.116 0.000 0.987 161 F HN 0.251 nan 8.300 nan 0.000 0.475 162 K N -0.142 119.813 120.400 -0.742 0.000 2.026 162 K HA -0.156 4.145 4.320 -0.032 0.000 0.208 162 K C 1.888 178.240 176.600 -0.412 0.000 1.048 162 K CA 1.996 58.008 56.287 -0.458 0.000 0.929 162 K CB -0.295 32.041 32.500 -0.273 0.000 0.713 162 K HN 0.247 nan 8.250 nan 0.000 0.439 163 T N -0.149 113.977 114.554 -0.713 0.000 2.896 163 T HA -0.009 4.322 4.350 -0.032 0.000 0.263 163 T C 1.093 175.354 174.700 -0.733 0.000 1.050 163 T CA 1.025 62.573 62.100 -0.921 0.000 1.140 163 T CB -0.050 67.841 68.868 -1.627 0.000 0.877 163 T HN 0.167 nan 8.240 nan 0.000 0.457 164 F N 0.116 120.055 119.950 -0.017 0.000 2.752 164 F HA 0.431 4.939 4.527 -0.033 0.000 0.310 164 F C 2.294 178.197 175.800 0.172 0.000 1.097 164 F CA -0.756 57.309 58.000 0.107 0.000 1.238 164 F CB -0.543 38.572 39.000 0.193 0.000 1.061 164 F HN 0.132 nan 8.300 nan 0.000 0.591 165 G N 0.229 109.266 108.800 0.396 0.000 2.559 165 G HA2 -0.192 3.749 3.960 -0.032 0.000 0.216 165 G HA3 -0.192 3.749 3.960 -0.032 0.000 0.216 165 G C 1.457 176.487 174.900 0.216 0.000 1.126 165 G CA 0.572 45.941 45.100 0.449 0.000 0.778 165 G HN 0.171 nan 8.290 nan 0.000 0.543 166 N N 0.302 119.080 118.700 0.130 0.000 2.381 166 N HA 0.005 4.726 4.740 -0.032 0.000 0.182 166 N C 2.153 177.702 175.510 0.065 0.000 1.025 166 N CA 0.569 53.667 53.050 0.079 0.000 0.888 166 N CB -0.009 38.508 38.487 0.051 0.000 0.965 166 N HN 0.379 nan 8.380 nan 0.000 0.438 167 R N -0.769 119.778 120.500 0.079 0.000 2.194 167 R HA 0.255 4.576 4.340 -0.032 0.000 0.194 167 R C 0.024 176.310 176.300 -0.023 0.000 0.985 167 R CA 0.050 56.177 56.100 0.044 0.000 1.104 167 R CB 0.606 30.950 30.300 0.073 0.000 1.092 167 R HN -0.121 nan 8.270 nan 0.000 0.555 168 V N 2.854 122.720 119.914 -0.079 0.000 2.432 168 V HA 0.118 4.219 4.120 -0.032 0.000 0.271 168 V C 0.466 176.315 176.094 -0.409 0.000 1.046 168 V CA 0.191 62.262 62.300 -0.382 0.000 0.945 168 V CB 1.536 32.846 31.823 -0.855 0.000 0.992 168 V HN 0.182 nan 8.190 nan 0.000 0.471 169 K N 2.738 122.874 120.400 -0.440 0.000 2.402 169 K HA 0.255 4.556 4.320 -0.032 0.000 0.204 169 K C -0.262 175.857 176.600 -0.802 0.000 1.056 169 K CA 0.045 56.058 56.287 -0.455 0.000 1.069 169 K CB 0.520 32.796 32.500 -0.373 0.000 0.888 169 K HN 0.763 nan 8.250 nan 0.000 0.546 170 H N -0.832 117.817 119.070 -0.703 0.000 2.970 170 H HA 0.308 4.845 4.556 -0.032 0.000 0.315 170 H C -1.230 173.638 175.328 -0.767 0.000 0.992 170 H CA -0.510 55.100 56.048 -0.729 0.000 1.363 170 H CB 0.512 29.472 29.762 -1.337 0.000 1.532 170 H HN -0.047 nan 8.280 nan 0.000 0.514 171 W N 2.912 123.965 121.300 -0.411 0.000 2.706 171 W HA 0.622 5.262 4.660 -0.032 0.000 0.346 171 W C -0.920 175.282 176.519 -0.528 0.000 1.071 171 W CA -0.732 56.386 57.345 -0.378 0.000 1.206 171 W CB 1.307 30.581 29.460 -0.310 0.000 1.413 171 W HN 0.327 nan 8.180 nan 0.000 0.542 172 F N 0.453 120.547 119.950 0.239 0.000 2.551 172 F HA 0.306 4.814 4.527 -0.032 0.000 0.316 172 F C 1.317 177.171 175.800 0.090 0.000 1.089 172 F CA -0.813 57.281 58.000 0.157 0.000 0.915 172 F CB 1.978 41.028 39.000 0.084 0.000 1.186 172 F HN 0.402 nan 8.300 nan 0.000 0.456 173 T N -1.000 113.683 114.554 0.215 0.000 2.684 173 T HA 0.167 4.498 4.350 -0.032 0.000 0.253 173 T C 0.303 174.826 174.700 -0.296 0.000 1.057 173 T CA 0.914 62.970 62.100 -0.073 0.000 1.162 173 T CB -0.221 68.552 68.868 -0.158 0.000 0.868 173 T HN 0.241 nan 8.240 nan 0.000 0.409 174 F N 1.375 121.397 119.950 0.119 0.000 2.556 174 F HA 0.601 5.109 4.527 -0.032 0.000 0.327 174 F C 0.030 175.718 175.800 -0.187 0.000 1.059 174 F CA -1.459 56.508 58.000 -0.056 0.000 0.953 174 F CB 1.519 40.288 39.000 -0.384 0.000 1.227 174 F HN 0.105 nan 8.300 nan 0.000 0.478 175 N N 0.964 119.610 118.700 -0.091 0.000 2.446 175 N HA 0.222 4.943 4.740 -0.032 0.000 0.265 175 N C -1.425 173.823 175.510 -0.437 0.000 0.975 175 N CA -0.300 52.495 53.050 -0.425 0.000 0.928 175 N CB 0.599 38.506 38.487 -0.967 0.000 1.160 175 N HN 0.590 nan 8.380 nan 0.000 0.495 176 Q N 1.829 121.380 119.800 -0.415 0.000 2.447 176 Q HA -0.148 4.173 4.340 -0.032 0.000 0.348 176 Q C -1.700 173.983 176.000 -0.530 0.000 1.421 176 Q CA 0.227 55.798 55.803 -0.385 0.000 0.978 176 Q CB -0.739 27.867 28.738 -0.220 0.000 1.191 176 Q HN 0.670 nan 8.270 nan 0.000 0.371 177 P HA -0.230 nan 4.420 nan 0.000 0.219 177 P C 1.080 177.903 177.300 -0.794 0.000 1.146 177 P CA 1.077 63.387 63.100 -1.315 0.000 0.808 177 P CB -0.008 30.644 31.700 -1.746 0.000 0.779 178 R N -0.099 120.005 120.500 -0.659 0.000 2.091 178 R HA -0.114 4.207 4.340 -0.032 0.000 0.238 178 R C 2.114 178.337 176.300 -0.128 0.000 1.136 178 R CA 1.362 57.343 56.100 -0.198 0.000 0.959 178 R CB -0.390 29.945 30.300 0.059 0.000 0.856 178 R HN 0.090 nan 8.270 nan 0.000 0.437 179 I N 0.334 120.786 120.570 -0.197 0.000 2.406 179 I HA -0.162 3.990 4.170 -0.032 0.000 0.249 179 I C 2.380 178.339 176.117 -0.264 0.000 1.122 179 I CA 0.743 61.925 61.300 -0.197 0.000 1.431 179 I CB -0.915 36.956 38.000 -0.215 0.000 1.087 179 I HN 0.018 nan 8.210 nan 0.000 0.424 180 V N 1.748 121.482 119.914 -0.301 0.000 2.255 180 V HA -0.305 3.796 4.120 -0.032 0.000 0.247 180 V C 2.893 179.011 176.094 0.040 0.000 1.051 180 V CA 2.088 64.283 62.300 -0.175 0.000 1.018 180 V CB -1.247 30.533 31.823 -0.072 0.000 0.641 180 V HN 0.452 nan 8.190 nan 0.000 0.445 181 A N -0.321 122.496 122.820 -0.005 0.000 1.877 181 A HA -0.205 4.096 4.320 -0.032 0.000 0.216 181 A C 2.179 179.814 177.584 0.085 0.000 1.186 181 A CA 2.257 54.328 52.037 0.057 0.000 0.620 181 A CB -0.626 18.331 19.000 -0.071 0.000 0.822 181 A HN 0.454 nan 8.150 nan 0.000 0.443 182 L N -0.309 120.930 121.223 0.027 0.000 1.976 182 L HA -0.085 4.236 4.340 -0.032 0.000 0.209 182 L C 2.311 179.193 176.870 0.020 0.000 1.071 182 L CA 1.905 56.790 54.840 0.076 0.000 0.746 182 L CB -0.418 41.718 42.059 0.128 0.000 0.890 182 L HN 0.401 nan 8.230 nan 0.000 0.432 183 L N -1.177 120.008 121.223 -0.064 0.000 2.209 183 L HA 0.053 4.374 4.340 -0.032 0.000 0.207 183 L C 2.442 179.212 176.870 -0.166 0.000 1.094 183 L CA 0.866 55.633 54.840 -0.123 0.000 0.790 183 L CB -1.191 40.750 42.059 -0.197 0.000 0.932 183 L HN 0.446 nan 8.230 nan 0.000 0.447 184 G N -1.221 107.477 108.800 -0.171 0.000 2.464 184 G HA2 -0.199 3.743 3.960 -0.032 0.000 0.217 184 G HA3 -0.199 3.743 3.960 -0.032 0.000 0.217 184 G C 1.020 175.584 174.900 -0.560 0.000 1.138 184 G CA 0.558 45.438 45.100 -0.367 0.000 0.793 184 G HN 0.373 nan 8.290 nan 0.000 0.539 185 Y N -1.812 118.459 120.300 -0.049 0.000 2.515 185 Y HA 0.240 4.771 4.550 -0.032 0.000 0.267 185 Y C 1.626 177.518 175.900 -0.014 0.000 1.058 185 Y CA -0.148 57.938 58.100 -0.024 0.000 1.231 185 Y CB 0.713 39.165 38.460 -0.013 0.000 1.350 185 Y HN 0.131 nan 8.280 nan 0.000 0.554 186 D N 0.106 120.572 120.400 0.111 0.000 2.805 186 D HA -0.040 4.581 4.640 -0.032 0.000 0.271 186 D C 1.568 177.889 176.300 0.034 0.000 1.166 186 D CA 1.272 55.323 54.000 0.085 0.000 1.004 186 D CB 0.240 41.120 40.800 0.134 0.000 1.136 186 D HN 0.254 nan 8.370 nan 0.000 0.444 187 Q N -0.340 119.467 119.800 0.011 0.000 2.269 187 Q HA 0.201 4.522 4.340 -0.032 0.000 0.201 187 Q C 0.915 176.896 176.000 -0.031 0.000 0.946 187 Q CA 0.711 56.505 55.803 -0.014 0.000 0.877 187 Q CB 0.457 29.182 28.738 -0.023 0.000 0.963 187 Q HN 0.461 nan 8.270 nan 0.000 0.472 188 G N 1.687 110.451 108.800 -0.061 0.000 2.246 188 G HA2 -0.292 3.649 3.960 -0.032 0.000 0.273 188 G HA3 -0.292 3.649 3.960 -0.032 0.000 0.273 188 G C 0.608 175.470 174.900 -0.063 0.000 1.055 188 G CA 0.786 45.830 45.100 -0.093 0.000 0.851 188 G HN 0.465 nan 8.290 nan 0.000 0.500 189 T N -3.927 110.589 114.554 -0.064 0.000 3.054 189 T HA 0.351 4.682 4.350 -0.032 0.000 0.255 189 T C 0.666 175.333 174.700 -0.054 0.000 1.035 189 T CA 0.462 62.562 62.100 -0.000 0.000 0.941 189 T CB 0.691 69.567 68.868 0.015 0.000 1.026 189 T HN 0.262 nan 8.240 nan 0.000 0.533 190 N N 2.023 120.563 118.700 -0.266 0.000 2.328 190 N HA 0.542 5.264 4.740 -0.032 0.000 0.299 190 N C -3.071 171.996 175.510 -0.737 0.000 1.179 190 N CA -2.111 50.547 53.050 -0.653 0.000 0.793 190 N CB 1.846 40.044 38.487 -0.482 0.000 1.366 190 N HN -0.000 nan 8.380 nan 0.000 0.493 191 P HA 0.115 nan 4.420 nan 0.000 0.268 191 P C -2.126 174.896 177.300 -0.463 0.000 1.205 191 P CA -0.750 61.938 63.100 -0.687 0.000 0.771 191 P CB 0.312 31.517 31.700 -0.824 0.000 0.858 192 P HA 0.048 nan 4.420 nan 0.000 0.255 192 P C -0.207 176.943 177.300 -0.249 0.000 1.357 192 P CA -0.022 62.906 63.100 -0.287 0.000 0.839 192 P CB -0.108 31.450 31.700 -0.237 0.000 1.356 193 K N -0.194 120.040 120.400 -0.278 0.000 3.125 193 K HA -0.156 4.146 4.320 -0.032 0.000 0.268 193 K C -0.147 176.356 176.600 -0.161 0.000 1.078 193 K CA 0.458 56.652 56.287 -0.155 0.000 0.775 193 K CB -1.505 30.981 32.500 -0.023 0.000 1.253 193 K HN 0.419 nan 8.250 nan 0.000 0.486 194 R N 0.158 120.502 120.500 -0.261 0.000 2.368 194 R HA 0.612 4.933 4.340 -0.032 0.000 0.302 194 R C 0.165 176.416 176.300 -0.083 0.000 1.002 194 R CA -0.079 55.922 56.100 -0.165 0.000 0.929 194 R CB 1.373 31.566 30.300 -0.179 0.000 1.073 194 R HN 0.531 nan 8.270 nan 0.000 0.464 195 C N -1.198 118.088 119.300 -0.022 0.000 3.216 195 C HA 0.273 4.714 4.460 -0.032 0.000 0.346 195 C C 1.616 176.615 174.990 0.014 0.000 1.384 195 C CA -0.804 58.218 59.018 0.007 0.000 1.208 195 C CB 1.173 28.908 27.740 -0.008 0.000 1.483 195 C HN 0.815 nan 8.230 nan 0.000 0.453 196 T N 1.163 115.730 114.554 0.021 0.000 2.684 196 T HA -0.204 4.127 4.350 -0.032 0.000 0.267 196 T C 1.584 176.289 174.700 0.008 0.000 1.036 196 T CA 2.477 64.588 62.100 0.019 0.000 1.148 196 T CB -0.412 68.468 68.868 0.020 0.000 0.863 196 T HN 0.937 nan 8.240 nan 0.000 0.436 197 K N 0.340 120.741 120.400 0.002 0.000 2.432 197 K HA 0.111 4.412 4.320 -0.032 0.000 0.196 197 K C 0.573 177.169 176.600 -0.007 0.000 1.038 197 K CA 0.184 56.469 56.287 -0.003 0.000 0.986 197 K CB -0.434 32.064 32.500 -0.005 0.000 0.782 197 K HN 0.216 nan 8.250 nan 0.000 0.485 198 C N 1.808 121.103 119.300 -0.009 0.000 2.662 198 C HA 0.276 4.717 4.460 -0.032 0.000 0.420 198 C C 2.080 177.059 174.990 -0.017 0.000 1.314 198 C CA -0.180 58.828 59.018 -0.017 0.000 1.963 198 C CB 0.667 28.390 27.740 -0.028 0.000 2.686 198 C HN 0.641 nan 8.230 nan 0.000 0.609 199 A N 2.762 125.569 122.820 -0.021 0.000 1.940 199 A HA -0.065 4.236 4.320 -0.032 0.000 0.219 199 A C 2.201 179.771 177.584 -0.022 0.000 1.176 199 A CA 2.151 54.176 52.037 -0.021 0.000 0.631 199 A CB -0.698 18.288 19.000 -0.025 0.000 0.814 199 A HN 1.151 nan 8.150 nan 0.000 0.446 200 A N -1.618 121.185 122.820 -0.029 0.000 2.168 200 A HA 0.431 4.732 4.320 -0.032 0.000 0.215 200 A C 1.511 179.083 177.584 -0.021 0.000 1.152 200 A CA 1.500 53.518 52.037 -0.031 0.000 0.716 200 A CB -1.094 17.877 19.000 -0.049 0.000 0.794 200 A HN 2.198 nan 8.150 nan 0.000 0.465 201 G N -3.190 105.601 108.800 -0.014 0.000 2.592 201 G HA2 0.507 4.448 3.960 -0.032 0.000 0.684 201 G HA3 0.507 4.448 3.960 -0.032 0.000 0.684 201 G C 0.352 175.256 174.900 0.007 0.000 1.291 201 G CA -0.183 44.917 45.100 -0.001 0.000 0.891 201 G HN 2.438 nan 8.290 nan 0.000 0.544 202 G N -0.789 108.028 108.800 0.028 0.000 2.353 202 G HA2 0.511 4.452 3.960 -0.032 0.000 0.424 202 G HA3 0.511 4.452 3.960 -0.032 0.000 0.424 202 G C -1.186 173.747 174.900 0.055 0.000 1.320 202 G CA 0.434 45.566 45.100 0.054 0.000 0.995 202 G HN 2.384 nan 8.290 nan 0.000 0.580 203 N N -0.700 118.047 118.700 0.077 0.000 2.812 203 N HA 0.359 5.080 4.740 -0.032 0.000 0.262 203 N C 0.756 176.319 175.510 0.090 0.000 1.241 203 N CA 0.186 53.279 53.050 0.071 0.000 0.854 203 N CB 1.483 40.010 38.487 0.067 0.000 1.506 203 N HN 0.427 nan 8.380 nan 0.000 0.576 204 S N 1.195 116.940 115.700 0.076 0.000 2.474 204 S HA -0.038 4.413 4.470 -0.032 0.000 0.235 204 S C 1.642 176.305 174.600 0.105 0.000 0.997 204 S CA 1.131 59.381 58.200 0.083 0.000 0.949 204 S CB 0.143 63.377 63.200 0.057 0.000 0.766 204 S HN 0.686 nan 8.310 nan 0.000 0.517 205 A N 1.116 124.006 122.820 0.117 0.000 2.123 205 A HA 0.058 4.359 4.320 -0.032 0.000 0.214 205 A C 2.170 179.911 177.584 0.261 0.000 1.152 205 A CA 1.418 53.560 52.037 0.176 0.000 0.728 205 A CB -0.367 18.707 19.000 0.123 0.000 0.814 205 A HN 0.586 nan 8.150 nan 0.000 0.464 206 T N -4.349 110.321 114.554 0.193 0.000 3.075 206 T HA 0.148 4.479 4.350 -0.032 0.000 0.251 206 T C 1.511 176.313 174.700 0.169 0.000 0.979 206 T CA 0.599 62.825 62.100 0.210 0.000 1.033 206 T CB -0.201 68.735 68.868 0.113 0.000 1.104 206 T HN 0.341 nan 8.240 nan 0.000 0.473 207 E N 2.283 122.545 120.200 0.105 0.000 2.106 207 E HA -0.019 4.313 4.350 -0.032 0.000 0.192 207 E C -0.771 175.799 176.600 -0.050 0.000 0.984 207 E CA 1.254 57.682 56.400 0.047 0.000 0.806 207 E CB -0.983 28.804 29.700 0.146 0.000 0.750 207 E HN 0.450 nan 8.360 nan 0.000 0.458 208 P HA -0.171 nan 4.420 nan 0.000 0.218 208 P C 0.670 177.916 177.300 -0.089 0.000 1.148 208 P CA 1.251 64.267 63.100 -0.140 0.000 0.822 208 P CB -0.077 31.449 31.700 -0.290 0.000 0.784 209 Y N -1.223 119.171 120.300 0.157 0.000 2.263 209 Y HA -0.041 4.490 4.550 -0.031 0.000 0.292 209 Y C 2.332 178.274 175.900 0.069 0.000 1.130 209 Y CA 0.644 58.849 58.100 0.176 0.000 1.179 209 Y CB -1.260 37.216 38.460 0.028 0.000 0.998 209 Y HN -0.111 nan 8.280 nan 0.000 0.532 210 I N -1.124 119.518 120.570 0.120 0.000 2.179 210 I HA -0.267 3.884 4.170 -0.032 0.000 0.242 210 I C 2.166 178.271 176.117 -0.020 0.000 1.088 210 I CA 1.002 62.320 61.300 0.031 0.000 1.357 210 I CB -0.555 37.435 38.000 -0.017 0.000 1.051 210 I HN 0.004 nan 8.210 nan 0.000 0.409 211 V N 1.043 120.862 119.914 -0.158 0.000 2.287 211 V HA -0.328 3.773 4.120 -0.032 0.000 0.248 211 V C 2.729 178.730 176.094 -0.154 0.000 1.053 211 V CA 2.112 64.237 62.300 -0.292 0.000 1.027 211 V CB -1.059 30.417 31.823 -0.578 0.000 0.646 211 V HN 0.511 nan 8.190 nan 0.000 0.447 212 A N -0.794 121.987 122.820 -0.066 0.000 1.908 212 A HA -0.326 3.975 4.320 -0.032 0.000 0.218 212 A C 2.094 179.713 177.584 0.059 0.000 1.181 212 A CA 2.453 54.428 52.037 -0.103 0.000 0.627 212 A CB -0.889 17.723 19.000 -0.647 0.000 0.818 212 A HN 0.722 nan 8.150 nan 0.000 0.445 213 H N 0.288 119.378 119.070 0.035 0.000 2.353 213 H HA -0.079 4.459 4.556 -0.032 0.000 0.300 213 H C 1.984 177.344 175.328 0.054 0.000 1.090 213 H CA 2.024 58.121 56.048 0.082 0.000 1.327 213 H CB -0.024 29.744 29.762 0.010 0.000 1.383 213 H HN 0.423 nan 8.280 nan 0.000 0.508 214 N N -0.361 118.361 118.700 0.037 0.000 2.244 214 N HA -0.124 4.597 4.740 -0.032 0.000 0.183 214 N C 1.753 177.181 175.510 -0.136 0.000 1.016 214 N CA 0.882 53.912 53.050 -0.035 0.000 0.866 214 N CB -0.433 38.039 38.487 -0.026 0.000 0.980 214 N HN 0.350 nan 8.380 nan 0.000 0.430 215 F N 1.186 120.937 119.950 -0.331 0.000 2.134 215 F HA -0.075 4.433 4.527 -0.032 0.000 0.299 215 F C 2.217 177.837 175.800 -0.300 0.000 1.097 215 F CA 0.630 58.186 58.000 -0.740 0.000 1.264 215 F CB -0.200 38.194 39.000 -1.011 0.000 1.001 215 F HN -0.035 nan 8.300 nan 0.000 0.479 216 L N -0.349 120.923 121.223 0.082 0.000 2.017 216 L HA -0.250 4.072 4.340 -0.032 0.000 0.208 216 L C 2.301 179.261 176.870 0.151 0.000 1.073 216 L CA 1.162 56.084 54.840 0.135 0.000 0.745 216 L CB -0.695 41.464 42.059 0.166 0.000 0.894 216 L HN 0.178 nan 8.230 nan 0.000 0.432 217 L N -1.242 120.037 121.223 0.094 0.000 2.083 217 L HA -0.179 4.142 4.340 -0.032 0.000 0.209 217 L C 2.661 179.629 176.870 0.162 0.000 1.083 217 L CA 0.966 55.867 54.840 0.101 0.000 0.752 217 L CB -0.493 41.597 42.059 0.051 0.000 0.899 217 L HN 0.205 nan 8.230 nan 0.000 0.433 218 S N -1.353 114.473 115.700 0.211 0.000 2.355 218 S HA -0.227 4.225 4.470 -0.032 0.000 0.222 218 S C 1.887 176.752 174.600 0.441 0.000 1.031 218 S CA 1.236 59.646 58.200 0.350 0.000 0.993 218 S CB -0.387 63.060 63.200 0.411 0.000 0.859 218 S HN 0.525 nan 8.310 nan 0.000 0.453 219 H N 2.095 121.412 119.070 0.411 0.000 2.289 219 H HA -0.108 4.429 4.556 -0.032 0.000 0.296 219 H C 2.066 177.508 175.328 0.189 0.000 1.091 219 H CA 1.985 58.227 56.048 0.323 0.000 1.274 219 H CB -0.596 29.326 29.762 0.267 0.000 1.364 219 H HN 0.313 nan 8.280 nan 0.000 0.490 220 A N 0.657 123.557 122.820 0.133 0.000 1.902 220 A HA -0.056 4.245 4.320 -0.032 0.000 0.217 220 A C 2.627 180.210 177.584 -0.001 0.000 1.181 220 A CA 1.810 53.864 52.037 0.027 0.000 0.623 220 A CB -1.325 17.707 19.000 0.054 0.000 0.818 220 A HN 0.660 nan 8.150 nan 0.000 0.443 221 A N -0.235 122.627 122.820 0.070 0.000 1.898 221 A HA 0.223 4.525 4.320 -0.032 0.000 0.216 221 A C 2.498 180.120 177.584 0.063 0.000 1.181 221 A CA 1.917 53.998 52.037 0.073 0.000 0.620 221 A CB -0.967 18.102 19.000 0.114 0.000 0.819 221 A HN 1.002 nan 8.150 nan 0.000 0.442 222 A N -0.528 122.350 122.820 0.096 0.000 1.902 222 A HA 0.003 4.304 4.320 -0.032 0.000 0.217 222 A C 2.221 179.833 177.584 0.047 0.000 1.181 222 A CA 1.781 53.857 52.037 0.066 0.000 0.623 222 A CB -0.930 18.129 19.000 0.099 0.000 0.818 222 A HN 0.375 nan 8.150 nan 0.000 0.443 223 V N -0.095 119.755 119.914 -0.107 0.000 2.343 223 V HA -0.239 3.862 4.120 -0.032 0.000 0.247 223 V C 3.057 179.121 176.094 -0.051 0.000 1.051 223 V CA 1.860 64.072 62.300 -0.147 0.000 1.036 223 V CB -1.232 30.407 31.823 -0.307 0.000 0.654 223 V HN 0.618 nan 8.190 nan 0.000 0.451 224 A N 0.421 123.216 122.820 -0.042 0.000 1.908 224 A HA -0.290 4.011 4.320 -0.032 0.000 0.218 224 A C 2.303 179.875 177.584 -0.020 0.000 1.181 224 A CA 2.330 54.349 52.037 -0.031 0.000 0.627 224 A CB -0.546 18.442 19.000 -0.021 0.000 0.818 224 A HN 0.474 nan 8.150 nan 0.000 0.445 225 R N -1.376 119.139 120.500 0.024 0.000 2.073 225 R HA -0.173 4.148 4.340 -0.032 0.000 0.234 225 R C 1.938 178.280 176.300 0.070 0.000 1.134 225 R CA 2.102 58.236 56.100 0.057 0.000 0.952 225 R CB -1.154 29.221 30.300 0.124 0.000 0.850 225 R HN 0.569 nan 8.270 nan 0.000 0.433 226 Y N 0.826 121.071 120.300 -0.091 0.000 2.128 226 Y HA -0.214 4.317 4.550 -0.032 0.000 0.284 226 Y C 2.073 177.836 175.900 -0.230 0.000 1.154 226 Y CA 2.273 60.167 58.100 -0.343 0.000 1.149 226 Y CB -0.152 37.819 38.460 -0.816 0.000 0.976 226 Y HN 0.046 nan 8.280 nan 0.000 0.505 227 R N -1.044 119.353 120.500 -0.171 0.000 2.092 227 R HA -0.103 4.218 4.340 -0.032 0.000 0.231 227 R C 2.258 178.421 176.300 -0.227 0.000 1.119 227 R CA 1.855 57.830 56.100 -0.209 0.000 0.970 227 R CB -0.533 29.709 30.300 -0.098 0.000 0.864 227 R HN 0.525 nan 8.270 nan 0.000 0.440 228 T N -1.874 112.569 114.554 -0.186 0.000 3.043 228 T HA 0.034 4.365 4.350 -0.032 0.000 0.263 228 T C 1.752 176.303 174.700 -0.247 0.000 1.094 228 T CA 0.695 62.688 62.100 -0.177 0.000 1.127 228 T CB 0.262 69.055 68.868 -0.124 0.000 0.905 228 T HN 0.133 nan 8.240 nan 0.000 0.490 229 K N -1.156 119.038 120.400 -0.342 0.000 2.367 229 K HA 0.248 4.549 4.320 -0.032 0.000 0.198 229 K C 1.072 177.233 176.600 -0.733 0.000 1.132 229 K CA -0.011 55.945 56.287 -0.551 0.000 0.941 229 K CB 0.471 32.555 32.500 -0.693 0.000 1.052 229 K HN 0.317 nan 8.250 nan 0.000 0.507 230 Y N 0.239 120.277 120.300 -0.436 0.000 2.535 230 Y HA 0.217 4.748 4.550 -0.031 0.000 0.264 230 Y C 2.106 177.606 175.900 -0.667 0.000 1.087 230 Y CA 0.044 57.830 58.100 -0.522 0.000 1.285 230 Y CB 0.251 38.376 38.460 -0.557 0.000 1.200 230 Y HN 0.052 nan 8.280 nan 0.000 0.514 231 Q N 0.615 119.957 119.800 -0.762 0.000 2.119 231 Q HA -0.131 4.190 4.340 -0.032 0.000 0.201 231 Q C 2.321 178.147 176.000 -0.289 0.000 0.972 231 Q CA 1.316 56.727 55.803 -0.653 0.000 0.847 231 Q CB -0.069 28.335 28.738 -0.557 0.000 0.903 231 Q HN 0.471 nan 8.270 nan 0.000 0.433 232 A N 0.649 123.324 122.820 -0.243 0.000 1.883 232 A HA -0.190 4.111 4.320 -0.032 0.000 0.217 232 A C 2.207 179.721 177.584 -0.116 0.000 1.186 232 A CA 1.876 53.822 52.037 -0.153 0.000 0.624 232 A CB -0.919 17.996 19.000 -0.142 0.000 0.822 232 A HN 0.527 nan 8.150 nan 0.000 0.444 233 A N -1.344 121.405 122.820 -0.119 0.000 1.930 233 A HA -0.076 4.226 4.320 -0.032 0.000 0.215 233 A C 2.105 179.664 177.584 -0.043 0.000 1.176 233 A CA 1.456 53.453 52.037 -0.068 0.000 0.632 233 A CB -0.335 18.635 19.000 -0.050 0.000 0.819 233 A HN 0.637 nan 8.150 nan 0.000 0.445 234 Q N -1.990 117.779 119.800 -0.053 0.000 2.297 234 Q HA 0.023 4.345 4.340 -0.032 0.000 0.203 234 Q C -0.247 175.760 176.000 0.012 0.000 0.931 234 Q CA 0.267 56.075 55.803 0.009 0.000 0.885 234 Q CB 0.350 29.134 28.738 0.077 0.000 0.991 234 Q HN 0.504 nan 8.270 nan 0.000 0.498 235 Q N -0.671 119.115 119.800 -0.023 0.000 2.468 235 Q HA -0.150 4.171 4.340 -0.032 0.000 0.289 235 Q C -0.100 175.900 176.000 -0.000 0.000 1.299 235 Q CA 1.025 56.817 55.803 -0.018 0.000 0.838 235 Q CB -2.016 26.706 28.738 -0.027 0.000 1.195 235 Q HN 0.490 nan 8.270 nan 0.000 0.456 236 G N -0.302 108.557 108.800 0.100 0.000 2.753 236 G HA2 0.708 4.649 3.960 -0.032 0.000 0.285 236 G HA3 0.708 4.649 3.960 -0.032 0.000 0.285 236 G C -0.458 174.444 174.900 0.002 0.000 1.344 236 G CA -0.640 44.468 45.100 0.013 0.000 1.050 236 G HN 0.017 nan 8.290 nan 0.000 0.532 237 K N -1.304 118.976 120.400 -0.200 0.000 2.435 237 K HA 0.625 4.926 4.320 -0.032 0.000 0.251 237 K C -1.549 174.778 176.600 -0.455 0.000 0.954 237 K CA -0.663 55.441 56.287 -0.304 0.000 0.820 237 K CB 2.993 35.346 32.500 -0.245 0.000 1.292 237 K HN 0.230 nan 8.250 nan 0.000 0.436 238 V N 1.327 120.889 119.914 -0.587 0.000 2.577 238 V HA 0.616 4.717 4.120 -0.032 0.000 0.303 238 V C 0.071 175.843 176.094 -0.537 0.000 1.042 238 V CA -0.666 61.334 62.300 -0.499 0.000 0.872 238 V CB 1.607 33.121 31.823 -0.515 0.000 0.998 238 V HN 1.005 nan 8.190 nan 0.000 0.423 239 G N 3.080 111.634 108.800 -0.410 0.000 3.217 239 G HA2 0.882 4.824 3.960 -0.032 0.000 0.213 239 G HA3 0.882 4.824 3.960 -0.032 0.000 0.213 239 G C -1.354 173.753 174.900 0.345 0.000 1.294 239 G CA -0.647 44.419 45.100 -0.057 0.000 0.987 239 G HN 0.686 nan 8.290 nan 0.000 0.584 240 I N -1.011 119.784 120.570 0.375 0.000 2.894 240 I HA 0.575 4.726 4.170 -0.032 0.000 0.302 240 I C -1.351 174.848 176.117 0.137 0.000 1.188 240 I CA -0.953 60.468 61.300 0.200 0.000 1.014 240 I CB 2.405 40.286 38.000 -0.197 0.000 1.242 240 I HN 0.276 nan 8.210 nan 0.000 0.430 241 V N 7.147 127.019 119.914 -0.070 0.000 2.417 241 V HA 0.501 4.602 4.120 -0.032 0.000 0.291 241 V C -0.370 175.580 176.094 -0.240 0.000 1.024 241 V CA -0.419 61.742 62.300 -0.233 0.000 0.861 241 V CB 1.432 32.990 31.823 -0.442 0.000 0.985 241 V HN 0.438 nan 8.190 nan 0.000 0.436 242 L N 4.876 125.997 121.223 -0.169 0.000 2.365 242 L HA 0.598 4.919 4.340 -0.032 0.000 0.273 242 L C -0.320 176.549 176.870 -0.001 0.000 1.000 242 L CA -0.846 53.897 54.840 -0.162 0.000 0.819 242 L CB 2.188 44.174 42.059 -0.122 0.000 1.284 242 L HN 0.660 nan 8.230 nan 0.000 0.418 243 D N 1.415 121.847 120.400 0.053 0.000 2.302 243 D HA 0.259 4.880 4.640 -0.032 0.000 0.248 243 D C -1.054 175.563 176.300 0.528 0.000 1.094 243 D CA -0.123 54.029 54.000 0.254 0.000 0.897 243 D CB 2.424 43.369 40.800 0.243 0.000 1.200 243 D HN 0.179 nan 8.370 nan 0.000 0.429 244 F N 1.758 121.854 119.950 0.243 0.000 2.671 244 F HA 0.297 4.805 4.527 -0.032 0.000 0.332 244 F C -1.498 174.308 175.800 0.009 0.000 1.189 244 F CA -1.296 56.753 58.000 0.082 0.000 0.988 244 F CB 1.117 40.206 39.000 0.147 0.000 1.258 244 F HN 0.178 nan 8.300 nan 0.000 0.471 245 N N 4.482 123.064 118.700 -0.197 0.000 2.456 245 N HA 0.159 4.880 4.740 -0.032 0.000 0.296 245 N C -0.709 174.371 175.510 -0.717 0.000 1.102 245 N CA -0.363 52.505 53.050 -0.303 0.000 0.924 245 N CB 1.834 40.287 38.487 -0.057 0.000 1.186 245 N HN 0.755 nan 8.380 nan 0.000 0.492 246 W N 2.227 123.068 121.300 -0.765 0.000 2.202 246 W HA 0.218 4.859 4.660 -0.032 0.000 0.332 246 W C -1.167 174.944 176.519 -0.679 0.000 1.263 246 W CA -0.181 56.732 57.345 -0.719 0.000 1.223 246 W CB 0.463 29.644 29.460 -0.465 0.000 1.128 246 W HN 0.438 nan 8.180 nan 0.000 0.573 247 Y N 3.438 122.978 120.300 -1.267 0.000 2.338 247 Y HA 0.157 4.688 4.550 -0.031 0.000 0.333 247 Y C -0.403 174.789 175.900 -1.180 0.000 0.968 247 Y CA -0.943 56.620 58.100 -0.895 0.000 1.123 247 Y CB 1.820 39.952 38.460 -0.547 0.000 1.165 247 Y HN 0.361 nan 8.280 nan 0.000 0.452 248 E N 2.358 122.323 120.200 -0.392 0.000 2.171 248 E HA 0.714 5.045 4.350 -0.032 0.000 0.271 248 E C -0.878 175.805 176.600 0.138 0.000 0.916 248 E CA -0.727 55.679 56.400 0.010 0.000 0.774 248 E CB 1.325 31.283 29.700 0.430 0.000 1.128 248 E HN 0.696 nan 8.360 nan 0.000 0.403 249 A N 4.367 127.251 122.820 0.107 0.000 2.546 249 A HA 0.031 4.332 4.320 -0.032 0.000 0.243 249 A C 0.915 178.577 177.584 0.129 0.000 1.063 249 A CA -0.140 51.946 52.037 0.083 0.000 0.757 249 A CB 0.104 19.137 19.000 0.055 0.000 0.991 249 A HN 0.874 nan 8.150 nan 0.000 0.503 250 L N 2.896 124.155 121.223 0.060 0.000 2.083 250 L HA -0.017 4.304 4.340 -0.032 0.000 0.209 250 L C 1.291 178.105 176.870 -0.094 0.000 1.083 250 L CA 2.578 57.382 54.840 -0.061 0.000 0.752 250 L CB -0.478 41.530 42.059 -0.085 0.000 0.899 250 L HN 0.963 nan 8.230 nan 0.000 0.433 251 S N -2.957 112.721 115.700 -0.037 0.000 2.720 251 S HA 0.295 4.746 4.470 -0.032 0.000 0.287 251 S C 0.196 174.795 174.600 -0.003 0.000 1.168 251 S CA -0.421 57.759 58.200 -0.032 0.000 0.832 251 S CB 0.827 64.004 63.200 -0.038 0.000 1.166 251 S HN 0.072 nan 8.310 nan 0.000 0.493 252 N N 1.320 120.020 118.700 -0.000 0.000 2.370 252 N HA 0.136 4.857 4.740 -0.032 0.000 0.198 252 N C 0.399 175.914 175.510 0.009 0.000 1.156 252 N CA 0.286 53.343 53.050 0.012 0.000 0.839 252 N CB -0.249 38.246 38.487 0.013 0.000 0.989 252 N HN 0.721 nan 8.380 nan 0.000 0.468 253 S N -1.968 113.733 115.700 0.001 0.000 2.573 253 S HA 0.014 4.465 4.470 -0.032 0.000 0.277 253 S C 1.416 176.019 174.600 0.004 0.000 1.346 253 S CA -0.184 58.016 58.200 -0.000 0.000 1.034 253 S CB 0.858 64.054 63.200 -0.007 0.000 0.879 253 S HN 0.212 nan 8.310 nan 0.000 0.528 254 T N 1.992 116.549 114.554 0.005 0.000 2.720 254 T HA -0.139 4.192 4.350 -0.032 0.000 0.268 254 T C 1.629 176.330 174.700 0.002 0.000 1.037 254 T CA 1.946 64.050 62.100 0.007 0.000 1.144 254 T CB -0.466 68.405 68.868 0.006 0.000 0.864 254 T HN 0.773 nan 8.240 nan 0.000 0.444 255 E N 0.675 120.873 120.200 -0.004 0.000 2.072 255 E HA -0.138 4.193 4.350 -0.032 0.000 0.191 255 E C 2.033 178.624 176.600 -0.017 0.000 0.985 255 E CA 1.121 57.514 56.400 -0.011 0.000 0.801 255 E CB -0.106 29.586 29.700 -0.013 0.000 0.750 255 E HN 0.439 nan 8.360 nan 0.000 0.452 256 D N 0.425 120.817 120.400 -0.015 0.000 2.149 256 D HA -0.121 4.500 4.640 -0.032 0.000 0.201 256 D C 2.029 178.321 176.300 -0.013 0.000 0.972 256 D CA 0.738 54.726 54.000 -0.019 0.000 0.835 256 D CB -0.138 40.653 40.800 -0.015 0.000 0.966 256 D HN 0.058 nan 8.370 nan 0.000 0.476 257 Q N 0.411 120.212 119.800 0.002 0.000 2.124 257 Q HA -0.034 4.287 4.340 -0.032 0.000 0.202 257 Q C 2.174 178.177 176.000 0.004 0.000 0.977 257 Q CA 1.108 56.920 55.803 0.014 0.000 0.850 257 Q CB -0.372 28.385 28.738 0.032 0.000 0.901 257 Q HN 0.258 nan 8.270 nan 0.000 0.429 258 A N 0.986 123.805 122.820 -0.001 0.000 1.898 258 A HA -0.062 4.239 4.320 -0.032 0.000 0.216 258 A C 2.333 179.900 177.584 -0.028 0.000 1.181 258 A CA 1.809 53.843 52.037 -0.004 0.000 0.620 258 A CB -0.630 18.369 19.000 -0.002 0.000 0.819 258 A HN 0.358 nan 8.150 nan 0.000 0.442 259 A N -0.011 122.781 122.820 -0.046 0.000 1.877 259 A HA 0.141 4.442 4.320 -0.032 0.000 0.216 259 A C 2.531 180.036 177.584 -0.132 0.000 1.186 259 A CA 2.202 54.189 52.037 -0.084 0.000 0.620 259 A CB -1.114 17.834 19.000 -0.087 0.000 0.822 259 A HN 1.082 nan 8.150 nan 0.000 0.443 260 A N -1.046 121.703 122.820 -0.118 0.000 1.908 260 A HA -0.215 4.086 4.320 -0.032 0.000 0.218 260 A C 2.164 179.643 177.584 -0.175 0.000 1.181 260 A CA 2.224 54.162 52.037 -0.165 0.000 0.627 260 A CB -0.505 18.419 19.000 -0.126 0.000 0.818 260 A HN 0.548 nan 8.150 nan 0.000 0.445 261 Q N -0.164 119.582 119.800 -0.090 0.000 2.119 261 Q HA -0.061 4.260 4.340 -0.032 0.000 0.201 261 Q C 2.154 178.126 176.000 -0.048 0.000 0.972 261 Q CA 1.640 57.421 55.803 -0.038 0.000 0.847 261 Q CB -0.316 28.445 28.738 0.038 0.000 0.903 261 Q HN 0.639 nan 8.270 nan 0.000 0.433 262 R N -0.506 119.958 120.500 -0.060 0.000 2.091 262 R HA -0.112 4.209 4.340 -0.032 0.000 0.238 262 R C 2.182 178.382 176.300 -0.167 0.000 1.136 262 R CA 1.247 57.328 56.100 -0.031 0.000 0.959 262 R CB -0.516 29.774 30.300 -0.016 0.000 0.856 262 R HN 0.370 nan 8.270 nan 0.000 0.437 263 A N 1.225 123.834 122.820 -0.352 0.000 1.883 263 A HA -0.215 4.086 4.320 -0.032 0.000 0.217 263 A C 2.123 179.375 177.584 -0.553 0.000 1.186 263 A CA 1.471 53.060 52.037 -0.747 0.000 0.624 263 A CB -0.439 17.890 19.000 -1.118 0.000 0.822 263 A HN 0.268 nan 8.150 nan 0.000 0.444 264 R N -0.372 120.003 120.500 -0.208 0.000 2.083 264 R HA -0.137 4.184 4.340 -0.032 0.000 0.237 264 R C 1.736 178.062 176.300 0.044 0.000 1.137 264 R CA 1.569 57.694 56.100 0.042 0.000 0.951 264 R CB -0.454 29.775 30.300 -0.118 0.000 0.851 264 R HN 0.495 nan 8.270 nan 0.000 0.434 265 D N -0.067 120.332 120.400 -0.002 0.000 2.117 265 D HA -0.136 4.485 4.640 -0.032 0.000 0.197 265 D C 1.617 177.833 176.300 -0.139 0.000 0.987 265 D CA 1.214 55.210 54.000 -0.005 0.000 0.829 265 D CB -0.138 40.641 40.800 -0.035 0.000 0.961 265 D HN 0.133 nan 8.370 nan 0.000 0.460 266 F N -0.402 119.280 119.950 -0.448 0.000 2.558 266 F HA -0.021 4.487 4.527 -0.032 0.000 0.298 266 F C 2.288 177.936 175.800 -0.252 0.000 1.119 266 F CA 0.761 58.367 58.000 -0.656 0.000 1.451 266 F CB -0.004 37.970 39.000 -1.710 0.000 1.091 266 F HN 0.095 nan 8.300 nan 0.000 0.563 267 H N -1.466 117.569 119.070 -0.059 0.000 2.316 267 H HA 0.030 4.567 4.556 -0.032 0.000 0.314 267 H C 1.942 177.513 175.328 0.405 0.000 1.057 267 H CA 1.310 57.567 56.048 0.348 0.000 1.402 267 H CB 0.104 30.165 29.762 0.499 0.000 1.443 267 H HN 0.073 nan 8.280 nan 0.000 0.559 268 I N 0.042 120.859 120.570 0.412 0.000 3.172 268 I HA 0.204 4.355 4.170 -0.032 0.000 0.278 268 I C 2.328 178.540 176.117 0.159 0.000 1.174 268 I CA 1.104 62.500 61.300 0.159 0.000 1.445 268 I CB -0.294 37.373 38.000 -0.555 0.000 1.175 268 I HN 0.389 nan 8.210 nan 0.000 0.447 269 G N -0.018 108.891 108.800 0.181 0.000 2.432 269 G HA2 -0.312 3.629 3.960 -0.032 0.000 0.219 269 G HA3 -0.312 3.629 3.960 -0.032 0.000 0.219 269 G C 1.472 176.500 174.900 0.214 0.000 1.135 269 G CA 0.660 45.890 45.100 0.216 0.000 0.767 269 G HN 0.501 nan 8.290 nan 0.000 0.550 270 W N 1.021 122.293 121.300 -0.045 0.000 2.292 270 W HA -0.170 4.471 4.660 -0.031 0.000 0.304 270 W C 1.878 178.211 176.519 -0.310 0.000 1.228 270 W CA 1.317 58.552 57.345 -0.184 0.000 1.241 270 W CB -0.543 28.728 29.460 -0.315 0.000 1.142 270 W HN 0.401 nan 8.180 nan 0.000 0.520 271 Y N -2.086 118.311 120.300 0.162 0.000 2.500 271 Y HA 0.106 4.637 4.550 -0.031 0.000 0.284 271 Y C 2.494 178.322 175.900 -0.119 0.000 1.118 271 Y CA 0.612 58.679 58.100 -0.056 0.000 1.241 271 Y CB -0.892 37.464 38.460 -0.174 0.000 1.171 271 Y HN -0.276 nan 8.280 nan 0.000 0.540 272 L N -0.063 121.140 121.223 -0.034 0.000 2.109 272 L HA -0.174 4.147 4.340 -0.032 0.000 0.207 272 L C 1.701 178.406 176.870 -0.275 0.000 1.086 272 L CA 1.223 55.877 54.840 -0.311 0.000 0.760 272 L CB -0.305 41.306 42.059 -0.748 0.000 0.910 272 L HN 0.325 nan 8.230 nan 0.000 0.437 273 D N -0.002 120.361 120.400 -0.061 0.000 2.097 273 D HA -0.146 4.475 4.640 -0.032 0.000 0.195 273 D C -0.539 175.621 176.300 -0.233 0.000 0.989 273 D CA 1.446 55.428 54.000 -0.030 0.000 0.827 273 D CB -1.004 39.834 40.800 0.063 0.000 0.966 273 D HN 0.277 nan 8.370 nan 0.000 0.456 274 P HA -0.080 nan 4.420 nan 0.000 0.215 274 P C 1.825 178.939 177.300 -0.309 0.000 1.157 274 P CA 0.784 63.662 63.100 -0.370 0.000 0.863 274 P CB -0.040 31.417 31.700 -0.406 0.000 0.787 275 L N -1.787 119.307 121.223 -0.215 0.000 2.141 275 L HA -0.111 4.211 4.340 -0.032 0.000 0.209 275 L C 2.274 179.058 176.870 -0.143 0.000 1.094 275 L CA 1.323 56.061 54.840 -0.170 0.000 0.763 275 L CB -0.482 41.484 42.059 -0.155 0.000 0.908 275 L HN -0.045 nan 8.230 nan 0.000 0.437 276 I N -1.090 119.394 120.570 -0.144 0.000 2.810 276 I HA -0.051 4.100 4.170 -0.032 0.000 0.262 276 I C 1.430 177.507 176.117 -0.067 0.000 1.131 276 I CA 0.506 61.764 61.300 -0.070 0.000 1.453 276 I CB 0.050 38.048 38.000 -0.003 0.000 1.161 276 I HN 0.228 nan 8.210 nan 0.000 0.444 277 N N 0.413 119.030 118.700 -0.138 0.000 2.197 277 N HA 0.128 4.849 4.740 -0.032 0.000 0.201 277 N C 1.207 176.568 175.510 -0.248 0.000 1.148 277 N CA 0.903 53.842 53.050 -0.184 0.000 0.883 277 N CB 1.214 39.540 38.487 -0.269 0.000 1.012 277 N HN 0.335 nan 8.380 nan 0.000 0.507 278 G N 1.499 110.124 108.800 -0.292 0.000 2.160 278 G HA2 -0.267 3.674 3.960 -0.032 0.000 0.251 278 G HA3 -0.267 3.674 3.960 -0.032 0.000 0.251 278 G C -0.284 174.491 174.900 -0.208 0.000 1.008 278 G CA 1.097 46.032 45.100 -0.276 0.000 0.724 278 G HN 0.736 nan 8.290 nan 0.000 0.514 279 H N -3.583 115.407 119.070 -0.134 0.000 3.017 279 H HA 0.683 5.220 4.556 -0.031 0.000 0.346 279 H C -0.474 174.856 175.328 0.004 0.000 1.286 279 H CA -1.715 54.311 56.048 -0.037 0.000 1.120 279 H CB 0.276 30.066 29.762 0.046 0.000 1.860 279 H HN 0.069 nan 8.280 nan 0.000 0.542 280 Y N 0.449 120.974 120.300 0.376 0.000 2.357 280 Y HA 0.253 4.784 4.550 -0.032 0.000 0.340 280 Y C -1.944 174.114 175.900 0.263 0.000 1.260 280 Y CA -1.977 56.277 58.100 0.258 0.000 1.425 280 Y CB 0.045 38.620 38.460 0.191 0.000 1.326 280 Y HN 0.546 nan 8.280 nan 0.000 0.580 281 P HA -0.064 nan 4.420 nan 0.000 0.264 281 P C 0.208 177.566 177.300 0.095 0.000 1.183 281 P CA 0.194 63.398 63.100 0.174 0.000 0.763 281 P CB 0.685 32.392 31.700 0.012 0.000 0.807 282 Q N 3.564 123.415 119.800 0.084 0.000 2.112 282 Q HA -0.212 4.110 4.340 -0.032 0.000 0.206 282 Q C 1.587 177.570 176.000 -0.028 0.000 0.987 282 Q CA 1.897 57.708 55.803 0.013 0.000 0.858 282 Q CB -1.107 27.630 28.738 -0.001 0.000 0.905 282 Q HN 0.426 nan 8.270 nan 0.000 0.420 283 I N -0.490 120.055 120.570 -0.042 0.000 2.226 283 I HA -0.253 3.898 4.170 -0.032 0.000 0.245 283 I C 1.913 177.955 176.117 -0.124 0.000 1.100 283 I CA 1.517 62.791 61.300 -0.043 0.000 1.374 283 I CB -0.171 37.835 38.000 0.010 0.000 1.057 283 I HN 0.334 nan 8.210 nan 0.000 0.413 284 M N -0.911 118.479 119.600 -0.350 0.000 2.132 284 M HA -0.232 4.229 4.480 -0.032 0.000 0.263 284 M C 2.249 178.379 176.300 -0.284 0.000 1.065 284 M CA 1.651 56.620 55.300 -0.550 0.000 1.122 284 M CB -0.554 31.552 32.600 -0.823 0.000 1.365 284 M HN 0.268 nan 8.290 nan 0.000 0.411 285 Q N 0.469 120.172 119.800 -0.161 0.000 2.096 285 Q HA -0.199 4.122 4.340 -0.032 0.000 0.204 285 Q C 1.588 177.539 176.000 -0.081 0.000 0.982 285 Q CA 1.393 57.138 55.803 -0.096 0.000 0.850 285 Q CB -0.221 28.506 28.738 -0.018 0.000 0.901 285 Q HN 0.491 nan 8.270 nan 0.000 0.422 286 D N 0.284 120.650 120.400 -0.056 0.000 2.144 286 D HA -0.093 4.529 4.640 -0.032 0.000 0.200 286 D C 1.855 178.143 176.300 -0.020 0.000 0.978 286 D CA 1.022 55.004 54.000 -0.030 0.000 0.833 286 D CB 0.048 40.841 40.800 -0.012 0.000 0.961 286 D HN 0.224 nan 8.370 nan 0.000 0.470 287 L N -0.200 121.022 121.223 -0.001 0.000 2.253 287 L HA 0.027 4.348 4.340 -0.032 0.000 0.205 287 L C 2.229 179.100 176.870 0.001 0.000 1.078 287 L CA 0.260 55.125 54.840 0.042 0.000 0.805 287 L CB 0.169 42.323 42.059 0.158 0.000 0.963 287 L HN -0.116 nan 8.230 nan 0.000 0.459 288 V N -0.961 118.910 119.914 -0.071 0.000 2.878 288 V HA -0.034 4.067 4.120 -0.032 0.000 0.250 288 V C 1.262 177.233 176.094 -0.205 0.000 1.075 288 V CA 0.554 62.735 62.300 -0.199 0.000 1.096 288 V CB -0.306 31.217 31.823 -0.499 0.000 0.724 288 V HN 0.405 nan 8.190 nan 0.000 0.467 289 K N 0.548 120.850 120.400 -0.163 0.000 1.791 289 K HA -0.346 3.955 4.320 -0.032 0.000 0.140 289 K C 0.949 177.466 176.600 -0.139 0.000 1.312 289 K CA 1.988 58.204 56.287 -0.118 0.000 0.382 289 K CB -1.455 31.000 32.500 -0.076 0.000 0.635 289 K HN 0.605 nan 8.250 nan 0.000 0.838 290 D N 0.777 121.114 120.400 -0.104 0.000 2.371 290 D HA -0.034 4.587 4.640 -0.032 0.000 0.221 290 D C 1.400 177.628 176.300 -0.120 0.000 0.986 290 D CA 0.909 54.850 54.000 -0.098 0.000 0.899 290 D CB -0.082 40.680 40.800 -0.063 0.000 0.902 290 D HN 0.264 nan 8.370 nan 0.000 0.530 291 R N -0.669 119.739 120.500 -0.153 0.000 2.276 291 R HA 0.152 4.474 4.340 -0.032 0.000 0.203 291 R C -0.007 176.117 176.300 -0.294 0.000 1.017 291 R CA -0.094 55.908 56.100 -0.164 0.000 1.010 291 R CB -0.006 30.218 30.300 -0.128 0.000 0.900 291 R HN 0.196 nan 8.270 nan 0.000 0.469 292 L N 2.094 123.089 121.223 -0.379 0.000 2.257 292 L HA 0.349 4.670 4.340 -0.032 0.000 0.290 292 L C -2.442 174.244 176.870 -0.307 0.000 1.044 292 L CA -2.442 52.125 54.840 -0.455 0.000 0.810 292 L CB 1.029 42.757 42.059 -0.553 0.000 1.193 292 L HN -0.216 nan 8.230 nan 0.000 0.425 293 P HA 0.124 nan 4.420 nan 0.000 0.268 293 P C -1.338 175.737 177.300 -0.376 0.000 1.208 293 P CA -0.132 62.668 63.100 -0.500 0.000 0.777 293 P CB 0.445 31.480 31.700 -1.109 0.000 0.875 294 K N 1.937 122.182 120.400 -0.259 0.000 2.213 294 K HA 0.418 4.719 4.320 -0.032 0.000 0.270 294 K C -0.623 175.968 176.600 -0.014 0.000 1.002 294 K CA -0.282 55.969 56.287 -0.060 0.000 0.868 294 K CB 0.030 32.530 32.500 -0.000 0.000 1.093 294 K HN 0.238 nan 8.250 nan 0.000 0.454 295 F N 1.599 121.690 119.950 0.235 0.000 2.484 295 F HA 0.059 4.567 4.527 -0.032 0.000 0.360 295 F C 1.509 177.370 175.800 0.101 0.000 1.101 295 F CA -0.217 57.892 58.000 0.181 0.000 1.251 295 F CB 0.264 39.304 39.000 0.067 0.000 1.132 295 F HN 0.496 nan 8.300 nan 0.000 0.570 296 T N 1.270 115.985 114.554 0.269 0.000 2.856 296 T HA 0.116 4.447 4.350 -0.032 0.000 0.306 296 T C -1.811 172.977 174.700 0.147 0.000 1.062 296 T CA -1.362 60.837 62.100 0.164 0.000 1.083 296 T CB 0.952 69.891 68.868 0.120 0.000 0.984 296 T HN 0.323 nan 8.240 nan 0.000 0.542 297 P HA -0.111 nan 4.420 nan 0.000 0.215 297 P C 1.347 178.672 177.300 0.042 0.000 1.157 297 P CA 1.192 64.329 63.100 0.061 0.000 0.874 297 P CB 0.027 31.753 31.700 0.044 0.000 0.790 298 E N -0.482 119.746 120.200 0.046 0.000 2.051 298 E HA -0.199 4.132 4.350 -0.032 0.000 0.192 298 E C 2.172 178.788 176.600 0.027 0.000 0.991 298 E CA 1.295 57.713 56.400 0.030 0.000 0.799 298 E CB -0.907 28.813 29.700 0.033 0.000 0.748 298 E HN 0.393 nan 8.360 nan 0.000 0.449 299 Q N -0.014 119.827 119.800 0.069 0.000 2.084 299 Q HA -0.081 4.240 4.340 -0.032 0.000 0.202 299 Q C 2.247 178.206 176.000 -0.068 0.000 0.978 299 Q CA 1.427 57.275 55.803 0.075 0.000 0.844 299 Q CB -0.264 28.623 28.738 0.248 0.000 0.898 299 Q HN 0.322 nan 8.270 nan 0.000 0.426 300 A N 1.148 123.920 122.820 -0.080 0.000 1.908 300 A HA -0.236 4.065 4.320 -0.032 0.000 0.218 300 A C 2.070 179.531 177.584 -0.206 0.000 1.181 300 A CA 1.782 53.653 52.037 -0.276 0.000 0.627 300 A CB -0.426 18.513 19.000 -0.101 0.000 0.818 300 A HN 0.120 nan 8.150 nan 0.000 0.445 301 R N -0.765 119.676 120.500 -0.099 0.000 2.148 301 R HA 0.027 4.348 4.340 -0.032 0.000 0.223 301 R C 1.747 177.999 176.300 -0.079 0.000 1.088 301 R CA 1.153 57.208 56.100 -0.075 0.000 0.985 301 R CB -0.785 29.492 30.300 -0.037 0.000 0.880 301 R HN 0.433 nan 8.270 nan 0.000 0.451 302 L N -0.642 120.535 121.223 -0.078 0.000 2.109 302 L HA -0.014 4.307 4.340 -0.032 0.000 0.207 302 L C 1.857 178.676 176.870 -0.085 0.000 1.086 302 L CA 1.300 56.102 54.840 -0.062 0.000 0.760 302 L CB -0.202 41.837 42.059 -0.033 0.000 0.910 302 L HN 0.013 nan 8.230 nan 0.000 0.437 303 V N -0.747 119.069 119.914 -0.164 0.000 2.407 303 V HA -0.157 3.944 4.120 -0.032 0.000 0.245 303 V C 1.384 177.377 176.094 -0.167 0.000 1.041 303 V CA 0.781 62.965 62.300 -0.193 0.000 1.040 303 V CB -0.597 30.951 31.823 -0.458 0.000 0.671 303 V HN 0.326 nan 8.190 nan 0.000 0.455 304 K N 0.594 120.877 120.400 -0.195 0.000 2.451 304 K HA 0.236 4.537 4.320 -0.032 0.000 0.280 304 K C 1.082 177.632 176.600 -0.084 0.000 1.020 304 K CA 0.852 57.052 56.287 -0.145 0.000 1.008 304 K CB 0.215 32.636 32.500 -0.131 0.000 0.917 304 K HN 0.465 nan 8.250 nan 0.000 0.478 305 G N 2.469 111.230 108.800 -0.064 0.000 2.162 305 G HA2 -0.322 3.620 3.960 -0.032 0.000 0.260 305 G HA3 -0.322 3.620 3.960 -0.032 0.000 0.260 305 G C 0.523 175.408 174.900 -0.025 0.000 0.976 305 G CA 0.750 45.827 45.100 -0.040 0.000 0.655 305 G HN 0.783 nan 8.290 nan 0.000 0.533 306 S N -1.120 114.580 115.700 -0.000 0.000 2.603 306 S HA 0.638 5.089 4.470 -0.032 0.000 0.220 306 S C 0.989 175.686 174.600 0.162 0.000 0.967 306 S CA 1.065 59.297 58.200 0.052 0.000 0.920 306 S CB 0.531 63.785 63.200 0.090 0.000 0.773 306 S HN 1.870 nan 8.310 nan 0.000 0.529 307 A N 1.067 123.937 122.820 0.083 0.000 2.304 307 A HA 0.572 4.873 4.320 -0.032 0.000 0.314 307 A C 0.308 177.834 177.584 -0.096 0.000 1.187 307 A CA -0.707 51.347 52.037 0.028 0.000 0.810 307 A CB 0.808 19.804 19.000 -0.006 0.000 1.183 307 A HN 0.138 nan 8.150 nan 0.000 0.487 308 D N 0.625 120.865 120.400 -0.267 0.000 2.224 308 D HA 0.039 4.660 4.640 -0.032 0.000 0.205 308 D C -0.138 176.022 176.300 -0.233 0.000 0.965 308 D CA 2.087 55.898 54.000 -0.315 0.000 0.852 308 D CB -0.051 40.468 40.800 -0.470 0.000 0.947 308 D HN 0.674 nan 8.370 nan 0.000 0.494 309 Y N -1.797 118.525 120.300 0.037 0.000 2.609 309 Y HA 0.494 5.025 4.550 -0.032 0.000 0.336 309 Y C -1.106 174.858 175.900 0.106 0.000 1.129 309 Y CA -1.706 56.439 58.100 0.076 0.000 1.040 309 Y CB 0.790 39.311 38.460 0.101 0.000 1.310 309 Y HN -0.367 nan 8.280 nan 0.000 0.460 310 I N 2.455 123.237 120.570 0.354 0.000 2.355 310 I HA 0.460 4.611 4.170 -0.032 0.000 0.288 310 I C 0.603 176.878 176.117 0.263 0.000 0.999 310 I CA -0.641 60.803 61.300 0.240 0.000 1.163 310 I CB 1.003 39.063 38.000 0.100 0.000 1.316 310 I HN 0.940 nan 8.210 nan 0.000 0.454 311 G N 7.432 116.396 108.800 0.273 0.000 2.380 311 G HA2 0.492 4.434 3.960 -0.032 0.000 0.262 311 G HA3 0.492 4.434 3.960 -0.032 0.000 0.262 311 G C -0.270 174.635 174.900 0.009 0.000 1.243 311 G CA -0.274 44.868 45.100 0.070 0.000 0.865 311 G HN 0.407 nan 8.290 nan 0.000 0.513 312 I N 2.382 122.972 120.570 0.034 0.000 2.389 312 I HA 0.208 4.359 4.170 -0.032 0.000 0.288 312 I C -0.778 175.361 176.117 0.035 0.000 0.999 312 I CA -1.265 60.086 61.300 0.086 0.000 1.129 312 I CB 1.663 39.782 38.000 0.198 0.000 1.288 312 I HN 0.301 nan 8.210 nan 0.000 0.444 313 N N 5.862 124.580 118.700 0.030 0.000 2.406 313 N HA 0.184 4.905 4.740 -0.032 0.000 0.251 313 N C -0.230 175.324 175.510 0.074 0.000 1.069 313 N CA -0.150 52.898 53.050 -0.002 0.000 0.947 313 N CB 1.101 39.612 38.487 0.041 0.000 1.111 313 N HN 0.408 nan 8.380 nan 0.000 0.497 314 Q N 2.525 122.295 119.800 -0.051 0.000 2.327 314 Q HA 0.263 4.585 4.340 -0.032 0.000 0.270 314 Q C -0.735 175.252 176.000 -0.021 0.000 1.022 314 Q CA -0.333 55.508 55.803 0.064 0.000 0.773 314 Q CB 0.948 29.757 28.738 0.118 0.000 1.251 314 Q HN 0.622 nan 8.270 nan 0.000 0.457 315 Y N 0.863 121.351 120.300 0.314 0.000 2.701 315 Y HA 0.227 4.757 4.550 -0.032 0.000 0.275 315 Y C 1.071 177.236 175.900 0.441 0.000 1.133 315 Y CA 0.202 58.551 58.100 0.416 0.000 1.241 315 Y CB 1.390 40.190 38.460 0.567 0.000 1.389 315 Y HN 0.513 nan 8.280 nan 0.000 0.486 316 T N -0.775 114.082 114.554 0.505 0.000 2.645 316 T HA 0.827 5.158 4.350 -0.032 0.000 0.300 316 T C -1.914 172.863 174.700 0.130 0.000 1.210 316 T CA -0.097 62.229 62.100 0.377 0.000 1.034 316 T CB 1.288 70.469 68.868 0.521 0.000 1.537 316 T HN 0.137 nan 8.240 nan 0.000 0.492 317 A N 0.718 123.560 122.820 0.036 0.000 2.606 317 A HA 0.821 5.122 4.320 -0.032 0.000 0.293 317 A C -1.072 176.416 177.584 -0.161 0.000 1.082 317 A CA -0.542 51.391 52.037 -0.173 0.000 0.685 317 A CB 1.745 20.505 19.000 -0.401 0.000 1.284 317 A HN 0.781 nan 8.150 nan 0.000 0.408 318 S N -0.515 115.026 115.700 -0.266 0.000 2.595 318 S HA 0.718 5.169 4.470 -0.032 0.000 0.281 318 S C -1.431 172.954 174.600 -0.359 0.000 1.117 318 S CA -0.360 57.655 58.200 -0.308 0.000 0.873 318 S CB 0.868 64.017 63.200 -0.086 0.000 1.108 318 S HN 0.494 nan 8.310 nan 0.000 0.477 319 Y N 1.289 121.463 120.300 -0.210 0.000 2.307 319 Y HA 0.552 5.083 4.550 -0.031 0.000 0.324 319 Y C 0.532 176.314 175.900 -0.196 0.000 1.238 319 Y CA -0.544 57.483 58.100 -0.122 0.000 1.280 319 Y CB 0.617 39.034 38.460 -0.072 0.000 1.248 319 Y HN 0.281 nan 8.280 nan 0.000 0.508 320 M N 2.451 122.069 119.600 0.031 0.000 2.326 320 M HA 0.331 4.792 4.480 -0.032 0.000 0.306 320 M C -0.928 175.337 176.300 -0.059 0.000 1.054 320 M CA -0.882 54.357 55.300 -0.102 0.000 0.922 320 M CB 2.129 34.630 32.600 -0.164 0.000 1.632 320 M HN 0.604 nan 8.290 nan 0.000 0.436 321 K N 0.836 121.189 120.400 -0.079 0.000 2.221 321 K HA 0.790 5.091 4.320 -0.032 0.000 0.258 321 K C -0.322 176.242 176.600 -0.061 0.000 0.944 321 K CA -0.384 55.870 56.287 -0.053 0.000 0.823 321 K CB 2.003 34.481 32.500 -0.038 0.000 1.113 321 K HN 0.892 nan 8.250 nan 0.000 0.431 322 G N 1.928 110.700 108.800 -0.047 0.000 2.600 322 G HA2 0.456 4.397 3.960 -0.032 0.000 0.303 322 G HA3 0.456 4.397 3.960 -0.032 0.000 0.303 322 G C -1.484 173.396 174.900 -0.032 0.000 1.253 322 G CA -0.592 44.481 45.100 -0.045 0.000 0.974 322 G HN 0.626 nan 8.290 nan 0.000 0.483 323 Q N -0.227 119.554 119.800 -0.031 0.000 2.495 323 Q HA 0.429 4.750 4.340 -0.032 0.000 0.287 323 Q C -1.036 174.951 176.000 -0.021 0.000 1.078 323 Q CA -1.096 54.693 55.803 -0.025 0.000 0.793 323 Q CB 1.681 30.402 28.738 -0.028 0.000 1.459 323 Q HN 0.370 nan 8.270 nan 0.000 0.422 324 Q N 1.254 121.044 119.800 -0.016 0.000 2.286 324 Q HA 0.139 4.460 4.340 -0.032 0.000 0.290 324 Q C -0.363 175.628 176.000 -0.015 0.000 1.049 324 Q CA 0.332 56.127 55.803 -0.013 0.000 0.923 324 Q CB 0.427 29.158 28.738 -0.011 0.000 1.183 324 Q HN 0.520 nan 8.270 nan 0.000 0.383 325 L N 4.083 125.298 121.223 -0.013 0.000 2.490 325 L HA 0.062 4.383 4.340 -0.032 0.000 0.274 325 L C 0.451 177.314 176.870 -0.012 0.000 1.201 325 L CA 0.746 55.578 54.840 -0.013 0.000 0.869 325 L CB 0.222 42.278 42.059 -0.005 0.000 1.123 325 L HN 0.485 nan 8.230 nan 0.000 0.484 326 M N 2.606 122.197 119.600 -0.015 0.000 2.530 326 M HA 0.271 4.732 4.480 -0.032 0.000 0.307 326 M C -0.642 175.650 176.300 -0.013 0.000 1.161 326 M CA -0.894 54.398 55.300 -0.014 0.000 0.903 326 M CB 2.321 34.912 32.600 -0.016 0.000 1.711 326 M HN 0.400 nan 8.290 nan 0.000 0.451 327 Q N 3.261 123.054 119.800 -0.011 0.000 2.289 327 Q HA 0.147 4.468 4.340 -0.032 0.000 0.273 327 Q C -1.312 174.682 176.000 -0.011 0.000 1.029 327 Q CA 0.640 56.437 55.803 -0.010 0.000 0.896 327 Q CB 0.591 29.324 28.738 -0.009 0.000 1.182 327 Q HN 0.550 nan 8.270 nan 0.000 0.385 328 Q N 1.461 121.254 119.800 -0.012 0.000 2.377 328 Q HA 0.474 4.795 4.340 -0.032 0.000 0.279 328 Q C -1.058 174.937 176.000 -0.009 0.000 1.049 328 Q CA -0.984 54.811 55.803 -0.012 0.000 0.825 328 Q CB 1.031 29.758 28.738 -0.019 0.000 1.401 328 Q HN 0.451 nan 8.270 nan 0.000 0.404 329 T N 4.016 118.565 114.554 -0.007 0.000 2.871 329 T HA 0.154 4.485 4.350 -0.032 0.000 0.296 329 T C -2.196 172.504 174.700 0.001 0.000 0.998 329 T CA -0.331 61.767 62.100 -0.003 0.000 1.162 329 T CB -0.168 68.699 68.868 -0.003 0.000 0.947 329 T HN 0.405 nan 8.240 nan 0.000 0.536 330 P HA 0.152 nan 4.420 nan 0.000 0.267 330 P C 0.826 178.141 177.300 0.025 0.000 1.205 330 P CA -0.183 62.930 63.100 0.022 0.000 0.765 330 P CB 0.631 32.352 31.700 0.034 0.000 0.828 331 T N -1.538 113.030 114.554 0.024 0.000 3.075 331 T HA 0.253 4.584 4.350 -0.032 0.000 0.251 331 T C 0.491 175.213 174.700 0.037 0.000 0.979 331 T CA 0.395 62.507 62.100 0.020 0.000 1.033 331 T CB -0.079 68.788 68.868 -0.002 0.000 1.104 331 T HN 0.514 nan 8.240 nan 0.000 0.473 332 S N -0.545 115.179 115.700 0.039 0.000 2.588 332 S HA 0.455 4.906 4.470 -0.032 0.000 0.269 332 S C 0.219 174.878 174.600 0.099 0.000 1.157 332 S CA -0.497 57.742 58.200 0.064 0.000 0.824 332 S CB 0.968 64.175 63.200 0.011 0.000 1.126 332 S HN 0.201 nan 8.310 nan 0.000 0.464 333 Y N 2.444 122.742 120.300 -0.004 0.000 2.114 333 Y HA -0.152 4.379 4.550 -0.031 0.000 0.282 333 Y C 2.281 178.165 175.900 -0.025 0.000 1.165 333 Y CA 2.661 60.754 58.100 -0.011 0.000 1.148 333 Y CB -0.912 37.392 38.460 -0.260 0.000 0.972 333 Y HN 0.694 nan 8.280 nan 0.000 0.504 334 S N 0.494 115.943 115.700 -0.418 0.000 2.359 334 S HA -0.224 4.227 4.470 -0.032 0.000 0.224 334 S C 2.234 176.391 174.600 -0.738 0.000 1.035 334 S CA 1.334 59.042 58.200 -0.819 0.000 1.018 334 S CB -0.903 62.020 63.200 -0.460 0.000 0.876 334 S HN 0.683 nan 8.310 nan 0.000 0.448 335 A N 1.461 124.063 122.820 -0.365 0.000 2.066 335 A HA -0.080 4.221 4.320 -0.032 0.000 0.218 335 A C 1.652 179.103 177.584 -0.223 0.000 1.157 335 A CA 1.200 53.087 52.037 -0.250 0.000 0.670 335 A CB -0.451 18.469 19.000 -0.132 0.000 0.804 335 A HN 0.303 nan 8.150 nan 0.000 0.453 336 D N -0.781 119.499 120.400 -0.201 0.000 2.221 336 D HA -0.164 4.457 4.640 -0.032 0.000 0.204 336 D C 1.323 177.357 176.300 -0.444 0.000 0.982 336 D CA 0.910 54.809 54.000 -0.169 0.000 0.857 336 D CB -0.261 40.578 40.800 0.064 0.000 0.934 336 D HN 0.714 nan 8.370 nan 0.000 0.475 337 W N 0.890 121.592 121.300 -0.997 0.000 2.425 337 W HA 0.053 4.694 4.660 -0.032 0.000 0.277 337 W C 0.750 176.937 176.519 -0.553 0.000 1.231 337 W CA 0.032 56.689 57.345 -1.147 0.000 1.248 337 W CB -0.885 28.032 29.460 -0.905 0.000 1.117 337 W HN 0.081 nan 8.180 nan 0.000 0.568 338 Q N -0.421 119.279 119.800 -0.167 0.000 2.452 338 Q HA -0.146 4.175 4.340 -0.032 0.000 0.318 338 Q C -0.319 175.627 176.000 -0.090 0.000 1.386 338 Q CA 0.742 56.478 55.803 -0.110 0.000 0.872 338 Q CB -2.145 26.543 28.738 -0.083 0.000 1.151 338 Q HN 0.228 nan 8.270 nan 0.000 0.417 339 V N -3.943 115.912 119.914 -0.099 0.000 3.102 339 V HA 0.859 4.960 4.120 -0.032 0.000 0.312 339 V C -0.061 175.974 176.094 -0.098 0.000 1.135 339 V CA -0.694 61.539 62.300 -0.112 0.000 1.022 339 V CB 2.709 34.438 31.823 -0.156 0.000 1.056 339 V HN 0.091 nan 8.190 nan 0.000 0.436 340 T N 2.183 116.679 114.554 -0.097 0.000 2.815 340 T HA 0.569 4.900 4.350 -0.032 0.000 0.289 340 T C -0.999 173.666 174.700 -0.057 0.000 1.000 340 T CA 0.011 62.097 62.100 -0.022 0.000 0.958 340 T CB 0.593 69.455 68.868 -0.009 0.000 0.944 340 T HN 0.589 nan 8.240 nan 0.000 0.442 341 Y N 2.048 122.305 120.300 -0.072 0.000 2.425 341 Y HA 0.399 4.930 4.550 -0.031 0.000 0.331 341 Y C 0.463 176.235 175.900 -0.214 0.000 1.157 341 Y CA -0.176 57.826 58.100 -0.163 0.000 1.372 341 Y CB 0.517 38.934 38.460 -0.072 0.000 1.253 341 Y HN 0.278 nan 8.280 nan 0.000 0.536 342 V N 4.777 124.537 119.914 -0.256 0.000 2.638 342 V HA 0.241 4.342 4.120 -0.032 0.000 0.306 342 V C -0.649 175.247 176.094 -0.331 0.000 1.052 342 V CA -0.886 61.328 62.300 -0.142 0.000 0.885 342 V CB 1.643 33.466 31.823 -0.000 0.000 0.999 342 V HN 0.637 nan 8.190 nan 0.000 0.424 343 F N 2.314 122.355 119.950 0.151 0.000 2.654 343 F HA 0.727 5.235 4.527 -0.031 0.000 0.303 343 F C 0.797 176.698 175.800 0.169 0.000 1.099 343 F CA 0.107 58.129 58.000 0.037 0.000 1.270 343 F CB 0.824 39.703 39.000 -0.201 0.000 1.024 343 F HN 0.540 nan 8.300 nan 0.000 0.548 344 A N 0.612 123.635 122.820 0.339 0.000 2.515 344 A HA 0.731 5.032 4.320 -0.032 0.000 0.298 344 A C -1.117 176.503 177.584 0.061 0.000 1.059 344 A CA -0.724 51.470 52.037 0.262 0.000 0.698 344 A CB 1.959 21.068 19.000 0.182 0.000 1.289 344 A HN 0.043 nan 8.150 nan 0.000 0.404 345 K N 1.348 121.738 120.400 -0.018 0.000 2.468 345 K HA 0.395 4.696 4.320 -0.032 0.000 0.252 345 K C -0.664 175.892 176.600 -0.074 0.000 0.932 345 K CA -0.574 55.568 56.287 -0.240 0.000 0.794 345 K CB 0.876 32.995 32.500 -0.634 0.000 1.241 345 K HN 0.728 nan 8.250 nan 0.000 0.428 346 N N 2.084 120.740 118.700 -0.073 0.000 2.721 346 N HA -0.219 4.502 4.740 -0.032 0.000 0.249 346 N C 0.458 175.975 175.510 0.011 0.000 1.072 346 N CA 1.591 54.625 53.050 -0.026 0.000 0.710 346 N CB -1.303 37.169 38.487 -0.025 0.000 0.993 346 N HN 1.085 nan 8.380 nan 0.000 0.547 347 G N -1.948 106.866 108.800 0.023 0.000 2.162 347 G HA2 -0.344 3.597 3.960 -0.032 0.000 0.260 347 G HA3 -0.344 3.597 3.960 -0.032 0.000 0.260 347 G C -0.131 174.813 174.900 0.074 0.000 0.976 347 G CA 0.811 45.939 45.100 0.047 0.000 0.655 347 G HN 0.356 nan 8.290 nan 0.000 0.533 348 K N 0.645 121.100 120.400 0.093 0.000 2.292 348 K HA 0.568 4.869 4.320 -0.032 0.000 0.257 348 K C -2.553 174.162 176.600 0.191 0.000 0.940 348 K CA -2.498 53.867 56.287 0.131 0.000 0.811 348 K CB 1.928 34.506 32.500 0.130 0.000 1.120 348 K HN 0.006 nan 8.250 nan 0.000 0.428 349 P HA 0.167 nan 4.420 nan 0.000 0.269 349 P C 1.025 178.510 177.300 0.308 0.000 1.209 349 P CA -0.241 63.017 63.100 0.264 0.000 0.776 349 P CB 0.659 32.509 31.700 0.250 0.000 0.876 350 I N 0.366 121.138 120.570 0.336 0.000 2.454 350 I HA -0.048 4.104 4.170 -0.032 0.000 0.254 350 I C 0.755 177.015 176.117 0.238 0.000 1.156 350 I CA 1.522 62.998 61.300 0.294 0.000 1.433 350 I CB -0.254 37.746 38.000 -0.000 0.000 1.082 350 I HN 0.524 nan 8.210 nan 0.000 0.432 351 G N -0.056 108.907 108.800 0.272 0.000 2.466 351 G HA2 0.324 4.265 3.960 -0.032 0.000 0.291 351 G HA3 0.324 4.265 3.960 -0.032 0.000 0.291 351 G C -3.095 171.970 174.900 0.275 0.000 1.460 351 G CA -0.746 44.497 45.100 0.238 0.000 0.791 351 G HN -0.129 nan 8.290 nan 0.000 0.505 352 P HA 0.294 nan 4.420 nan 0.000 0.274 352 P C -0.712 176.590 177.300 0.005 0.000 1.237 352 P CA -0.110 63.049 63.100 0.098 0.000 0.793 352 P CB 1.167 32.907 31.700 0.067 0.000 0.977 353 Q N 0.063 119.779 119.800 -0.140 0.000 2.230 353 Q HA 0.555 4.876 4.340 -0.032 0.000 0.248 353 Q C 0.369 176.219 176.000 -0.249 0.000 0.915 353 Q CA -0.734 54.864 55.803 -0.342 0.000 0.900 353 Q CB 1.489 29.928 28.738 -0.498 0.000 1.229 353 Q HN 0.542 nan 8.270 nan 0.000 0.439 354 A N 1.413 124.049 122.820 -0.307 0.000 2.372 354 A HA 0.032 4.333 4.320 -0.032 0.000 0.271 354 A C 0.877 178.261 177.584 -0.333 0.000 1.470 354 A CA 0.324 52.176 52.037 -0.307 0.000 0.827 354 A CB -0.143 18.622 19.000 -0.392 0.000 1.405 354 A HN 0.951 nan 8.150 nan 0.000 0.536 355 N N -0.528 117.968 118.700 -0.340 0.000 2.120 355 N HA -0.084 4.637 4.740 -0.032 0.000 0.188 355 N C 0.418 175.740 175.510 -0.313 0.000 1.024 355 N CA 1.534 54.416 53.050 -0.280 0.000 0.852 355 N CB -0.224 38.117 38.487 -0.245 0.000 1.003 355 N HN 0.417 nan 8.380 nan 0.000 0.424 356 S N 0.778 116.210 115.700 -0.447 0.000 2.510 356 S HA 0.085 4.536 4.470 -0.032 0.000 0.279 356 S C 0.763 174.998 174.600 -0.608 0.000 1.284 356 S CA -0.650 57.241 58.200 -0.514 0.000 1.059 356 S CB 0.869 63.605 63.200 -0.774 0.000 0.901 356 S HN 0.348 nan 8.310 nan 0.000 0.491 357 N N 2.823 121.311 118.700 -0.353 0.000 2.223 357 N HA -0.101 4.621 4.740 -0.032 0.000 0.185 357 N C 1.589 176.909 175.510 -0.317 0.000 1.016 357 N CA 1.007 53.880 53.050 -0.295 0.000 0.863 357 N CB -0.125 38.294 38.487 -0.112 0.000 0.983 357 N HN 0.897 nan 8.380 nan 0.000 0.429 358 W N 0.122 121.352 121.300 -0.116 0.000 2.800 358 W HA 0.209 4.850 4.660 -0.032 0.000 0.249 358 W C 0.047 176.600 176.519 0.057 0.000 1.294 358 W CA -0.339 57.008 57.345 0.002 0.000 1.402 358 W CB -0.624 28.869 29.460 0.056 0.000 1.126 358 W HN -0.084 nan 8.180 nan 0.000 0.652 359 L N 2.537 123.335 121.223 -0.709 0.000 2.315 359 L HA 0.300 4.621 4.340 -0.032 0.000 0.278 359 L C -1.051 175.626 176.870 -0.321 0.000 1.088 359 L CA -0.825 53.659 54.840 -0.594 0.000 0.899 359 L CB -0.095 41.287 42.059 -1.129 0.000 1.277 359 L HN -0.240 nan 8.230 nan 0.000 0.431 360 Y N 3.904 124.226 120.300 0.036 0.000 2.316 360 Y HA 0.264 4.795 4.550 -0.031 0.000 0.331 360 Y C 0.577 176.554 175.900 0.127 0.000 1.083 360 Y CA -0.389 57.751 58.100 0.066 0.000 1.206 360 Y CB 0.963 39.495 38.460 0.120 0.000 1.195 360 Y HN 0.350 nan 8.280 nan 0.000 0.497 361 I N 4.854 125.563 120.570 0.232 0.000 2.389 361 I HA 0.111 4.262 4.170 -0.032 0.000 0.295 361 I C -0.678 175.508 176.117 0.115 0.000 1.117 361 I CA -0.013 61.452 61.300 0.274 0.000 1.317 361 I CB -0.165 37.973 38.000 0.230 0.000 1.431 361 I HN 0.285 nan 8.210 nan 0.000 0.521 362 V N 8.459 128.375 119.914 0.004 0.000 2.465 362 V HA 0.175 4.276 4.120 -0.032 0.000 0.263 362 V C -1.776 173.815 176.094 -0.838 0.000 0.981 362 V CA -0.944 61.087 62.300 -0.448 0.000 0.838 362 V CB 1.087 32.529 31.823 -0.636 0.000 1.068 362 V HN 0.511 nan 8.190 nan 0.000 0.458 363 P HA -0.140 nan 4.420 nan 0.000 0.216 363 P C 1.662 178.522 177.300 -0.733 0.000 1.150 363 P CA 1.494 63.790 63.100 -1.341 0.000 0.837 363 P CB 0.070 31.346 31.700 -0.707 0.000 0.786 364 W N -0.879 120.200 121.300 -0.370 0.000 2.611 364 W HA 0.116 4.757 4.660 -0.031 0.000 0.251 364 W C 1.466 177.848 176.519 -0.228 0.000 1.265 364 W CA 0.620 57.829 57.345 -0.227 0.000 1.295 364 W CB -2.091 27.282 29.460 -0.144 0.000 1.129 364 W HN -0.096 nan 8.180 nan 0.000 0.630 365 G N 1.940 110.419 108.800 -0.535 0.000 2.432 365 G HA2 -0.306 3.635 3.960 -0.032 0.000 0.219 365 G HA3 -0.306 3.635 3.960 -0.032 0.000 0.219 365 G C 1.411 176.127 174.900 -0.308 0.000 1.135 365 G CA 1.385 46.243 45.100 -0.403 0.000 0.767 365 G HN 0.222 nan 8.290 nan 0.000 0.550 366 M N -0.264 119.188 119.600 -0.247 0.000 2.086 366 M HA -0.034 4.427 4.480 -0.032 0.000 0.261 366 M C 2.240 178.485 176.300 -0.092 0.000 1.067 366 M CA 1.444 56.693 55.300 -0.086 0.000 1.116 366 M CB -0.691 31.910 32.600 0.002 0.000 1.348 366 M HN 0.312 nan 8.290 nan 0.000 0.407 367 Y N 0.223 120.415 120.300 -0.181 0.000 2.145 367 Y HA -0.009 4.522 4.550 -0.032 0.000 0.286 367 Y C 2.065 177.779 175.900 -0.310 0.000 1.145 367 Y CA 2.034 60.041 58.100 -0.156 0.000 1.148 367 Y CB -0.994 37.407 38.460 -0.099 0.000 0.981 367 Y HN 0.293 nan 8.280 nan 0.000 0.507 368 G N -0.255 108.234 108.800 -0.518 0.000 2.553 368 G HA2 -0.359 3.582 3.960 -0.032 0.000 0.218 368 G HA3 -0.359 3.582 3.960 -0.032 0.000 0.218 368 G C 1.746 175.869 174.900 -1.295 0.000 1.195 368 G CA 1.444 45.693 45.100 -1.419 0.000 0.779 368 G HN 0.553 nan 8.290 nan 0.000 0.577 369 C N -0.421 118.414 119.300 -0.776 0.000 2.432 369 C HA 0.015 4.457 4.460 -0.032 0.000 0.277 369 C C 3.143 178.200 174.990 0.112 0.000 1.249 369 C CA 0.819 59.691 59.018 -0.244 0.000 1.725 369 C CB -0.943 26.576 27.740 -0.367 0.000 2.028 369 C HN 0.291 nan 8.230 nan 0.000 0.477 370 V N 1.419 121.295 119.914 -0.063 0.000 2.307 370 V HA -0.180 3.921 4.120 -0.032 0.000 0.245 370 V C 2.287 178.347 176.094 -0.058 0.000 1.045 370 V CA 2.381 64.688 62.300 0.012 0.000 1.024 370 V CB -0.914 30.911 31.823 0.005 0.000 0.651 370 V HN 0.566 nan 8.190 nan 0.000 0.449 371 N N -0.268 118.239 118.700 -0.321 0.000 2.104 371 N HA -0.264 4.457 4.740 -0.032 0.000 0.190 371 N C 1.824 177.321 175.510 -0.022 0.000 1.024 371 N CA 2.002 54.868 53.050 -0.306 0.000 0.853 371 N CB -0.408 37.674 38.487 -0.676 0.000 1.008 371 N HN 0.583 nan 8.380 nan 0.000 0.424 372 Y N 0.676 120.954 120.300 -0.037 0.000 2.145 372 Y HA -0.049 4.482 4.550 -0.032 0.000 0.286 372 Y C 2.008 178.060 175.900 0.255 0.000 1.145 372 Y CA 1.618 59.842 58.100 0.207 0.000 1.148 372 Y CB -0.394 38.376 38.460 0.517 0.000 0.981 372 Y HN 0.125 nan 8.280 nan 0.000 0.507 373 I N 0.545 121.307 120.570 0.320 0.000 2.226 373 I HA -0.318 3.833 4.170 -0.032 0.000 0.245 373 I C 2.598 178.799 176.117 0.141 0.000 1.100 373 I CA 1.817 63.280 61.300 0.273 0.000 1.374 373 I CB -0.474 37.724 38.000 0.330 0.000 1.057 373 I HN 0.209 nan 8.210 nan 0.000 0.413 374 K N 0.668 121.123 120.400 0.091 0.000 2.009 374 K HA -0.242 4.059 4.320 -0.032 0.000 0.210 374 K C 2.166 178.773 176.600 0.011 0.000 1.049 374 K CA 1.515 57.836 56.287 0.056 0.000 0.929 374 K CB -0.022 32.498 32.500 0.033 0.000 0.714 374 K HN 0.250 nan 8.250 nan 0.000 0.440 375 Q N 0.299 120.081 119.800 -0.031 0.000 2.172 375 Q HA -0.106 4.216 4.340 -0.032 0.000 0.200 375 Q C 1.876 177.785 176.000 -0.152 0.000 0.964 375 Q CA 1.203 56.969 55.803 -0.061 0.000 0.855 375 Q CB 0.068 28.788 28.738 -0.030 0.000 0.918 375 Q HN 0.376 nan 8.270 nan 0.000 0.444 376 K N -0.589 119.629 120.400 -0.304 0.000 2.202 376 K HA -0.022 4.279 4.320 -0.032 0.000 0.201 376 K C 0.443 176.691 176.600 -0.586 0.000 1.051 376 K CA 0.467 56.418 56.287 -0.559 0.000 0.977 376 K CB 0.415 32.288 32.500 -1.044 0.000 0.792 376 K HN 0.061 nan 8.250 nan 0.000 0.469 377 Y N -0.092 120.136 120.300 -0.120 0.000 2.681 377 Y HA 0.282 4.814 4.550 -0.031 0.000 0.267 377 Y C 0.627 176.507 175.900 -0.033 0.000 1.166 377 Y CA -0.041 58.018 58.100 -0.069 0.000 1.209 377 Y CB 1.191 39.615 38.460 -0.060 0.000 1.161 377 Y HN 0.250 nan 8.280 nan 0.000 0.534 378 G N 1.409 110.241 108.800 0.052 0.000 2.221 378 G HA2 -0.388 3.553 3.960 -0.032 0.000 0.265 378 G HA3 -0.388 3.553 3.960 -0.032 0.000 0.265 378 G C 0.278 175.219 174.900 0.068 0.000 1.041 378 G CA 0.341 45.470 45.100 0.048 0.000 0.807 378 G HN 0.523 nan 8.290 nan 0.000 0.502 379 N N -1.302 117.446 118.700 0.080 0.000 2.696 379 N HA -0.122 4.599 4.740 -0.032 0.000 0.256 379 N C -1.216 174.352 175.510 0.096 0.000 1.031 379 N CA 1.190 54.291 53.050 0.085 0.000 0.730 379 N CB -0.367 38.160 38.487 0.067 0.000 0.894 379 N HN 0.630 nan 8.380 nan 0.000 0.544 380 P HA 0.075 nan 4.420 nan 0.000 0.272 380 P C -0.328 177.044 177.300 0.120 0.000 1.230 380 P CA 0.035 63.195 63.100 0.100 0.000 0.788 380 P CB 0.396 32.148 31.700 0.086 0.000 0.949 381 T N 1.147 115.781 114.554 0.133 0.000 2.817 381 T HA 0.211 4.542 4.350 -0.032 0.000 0.295 381 T C 0.355 175.171 174.700 0.193 0.000 0.958 381 T CA 0.002 62.202 62.100 0.166 0.000 1.157 381 T CB -0.139 68.846 68.868 0.196 0.000 0.898 381 T HN 0.103 nan 8.240 nan 0.000 0.536 382 V N 4.415 124.434 119.914 0.175 0.000 2.667 382 V HA 0.557 4.658 4.120 -0.032 0.000 0.308 382 V C -0.109 176.071 176.094 0.144 0.000 1.048 382 V CA -0.721 61.685 62.300 0.175 0.000 0.928 382 V CB 2.202 34.130 31.823 0.175 0.000 1.004 382 V HN 0.645 nan 8.190 nan 0.000 0.444 383 V N 4.800 124.788 119.914 0.123 0.000 2.531 383 V HA 0.439 4.540 4.120 -0.032 0.000 0.301 383 V C -0.363 175.781 176.094 0.082 0.000 1.034 383 V CA -0.641 61.696 62.300 0.063 0.000 0.865 383 V CB 1.956 33.782 31.823 0.005 0.000 0.995 383 V HN 0.586 nan 8.190 nan 0.000 0.424 384 I N 4.945 125.590 120.570 0.126 0.000 2.406 384 I HA 0.121 4.272 4.170 -0.032 0.000 0.293 384 I C 1.588 177.707 176.117 0.003 0.000 1.101 384 I CA 0.448 61.813 61.300 0.109 0.000 1.334 384 I CB 0.742 38.898 38.000 0.261 0.000 1.421 384 I HN 0.841 nan 8.210 nan 0.000 0.513 385 T N 2.272 116.762 114.554 -0.105 0.000 3.065 385 T HA 0.258 4.589 4.350 -0.032 0.000 0.252 385 T C 0.523 175.119 174.700 -0.173 0.000 1.099 385 T CA 0.062 62.001 62.100 -0.268 0.000 1.063 385 T CB 0.346 68.904 68.868 -0.518 0.000 0.948 385 T HN 0.576 nan 8.240 nan 0.000 0.506 386 E N 0.657 120.776 120.200 -0.134 0.000 2.354 386 E HA 0.432 4.763 4.350 -0.032 0.000 0.283 386 E C -1.534 174.903 176.600 -0.272 0.000 0.938 386 E CA -0.728 55.619 56.400 -0.088 0.000 0.777 386 E CB 1.872 31.557 29.700 -0.026 0.000 1.222 386 E HN 0.245 nan 8.360 nan 0.000 0.423 387 N N 1.685 120.288 118.700 -0.161 0.000 2.516 387 N HA 0.593 5.314 4.740 -0.032 0.000 0.268 387 N C -1.252 174.426 175.510 0.280 0.000 1.096 387 N CA -0.219 52.757 53.050 -0.122 0.000 0.954 387 N CB 2.092 40.690 38.487 0.185 0.000 1.676 387 N HN 0.648 nan 8.380 nan 0.000 0.490 388 G N 1.187 110.120 108.800 0.223 0.000 2.315 388 G HA2 0.464 4.405 3.960 -0.032 0.000 0.294 388 G HA3 0.464 4.405 3.960 -0.032 0.000 0.294 388 G C -1.666 173.080 174.900 -0.257 0.000 1.300 388 G CA -0.567 44.560 45.100 0.046 0.000 0.843 388 G HN 0.715 nan 8.290 nan 0.000 0.527 389 M N -0.811 118.545 119.600 -0.407 0.000 2.721 389 M HA 0.763 5.224 4.480 -0.032 0.000 0.271 389 M C -2.038 173.851 176.300 -0.684 0.000 1.259 389 M CA -1.019 53.946 55.300 -0.558 0.000 0.835 389 M CB 2.573 34.533 32.600 -1.066 0.000 1.689 389 M HN 0.578 nan 8.290 nan 0.000 0.470 390 D N 0.345 120.154 120.400 -0.985 0.000 2.342 390 D HA 0.479 5.100 4.640 -0.032 0.000 0.243 390 D C -1.292 174.735 176.300 -0.455 0.000 1.019 390 D CA -0.411 53.003 54.000 -0.977 0.000 0.864 390 D CB 1.576 41.435 40.800 -1.568 0.000 1.315 390 D HN 0.819 nan 8.370 nan 0.000 0.468 391 Q N 0.300 119.963 119.800 -0.228 0.000 2.205 391 Q HA 0.467 4.788 4.340 -0.032 0.000 0.249 391 Q C -2.101 173.901 176.000 0.004 0.000 0.948 391 Q CA -1.704 54.068 55.803 -0.052 0.000 0.895 391 Q CB 1.900 30.725 28.738 0.146 0.000 1.249 391 Q HN 0.383 nan 8.270 nan 0.000 0.458 392 P HA 0.168 nan 4.420 nan 0.000 0.282 392 P C -1.214 176.192 177.300 0.177 0.000 1.287 392 P CA -0.300 62.822 63.100 0.036 0.000 0.792 392 P CB 0.560 32.247 31.700 -0.022 0.000 1.163 393 A N 0.389 123.297 122.820 0.147 0.000 2.327 393 A HA 0.264 4.565 4.320 -0.032 0.000 0.255 393 A C 0.736 178.435 177.584 0.192 0.000 1.099 393 A CA -0.006 52.162 52.037 0.217 0.000 0.801 393 A CB -1.017 18.064 19.000 0.134 0.000 1.062 393 A HN 0.730 nan 8.150 nan 0.000 0.496 394 N N -2.153 116.691 118.700 0.240 0.000 2.878 394 N HA -0.139 4.582 4.740 -0.032 0.000 0.247 394 N C -0.246 175.289 175.510 0.041 0.000 1.021 394 N CA 1.299 54.433 53.050 0.139 0.000 0.873 394 N CB -1.882 36.649 38.487 0.072 0.000 1.128 394 N HN 0.600 nan 8.380 nan 0.000 0.571 395 L N 0.905 122.076 121.223 -0.086 0.000 2.466 395 L HA 0.282 4.603 4.340 -0.032 0.000 0.257 395 L C 1.496 178.246 176.870 -0.200 0.000 1.189 395 L CA -0.369 54.234 54.840 -0.395 0.000 0.813 395 L CB 0.447 41.865 42.059 -1.069 0.000 1.118 395 L HN 0.222 nan 8.230 nan 0.000 0.471 396 S N 0.161 115.737 115.700 -0.206 0.000 2.614 396 S HA 0.174 4.625 4.470 -0.032 0.000 0.265 396 S C 0.947 175.477 174.600 -0.116 0.000 1.303 396 S CA -0.554 57.593 58.200 -0.089 0.000 1.000 396 S CB 1.302 64.447 63.200 -0.092 0.000 0.935 396 S HN 0.697 nan 8.310 nan 0.000 0.551 397 R N 0.561 121.006 120.500 -0.092 0.000 2.094 397 R HA -0.173 4.148 4.340 -0.032 0.000 0.239 397 R C 1.089 177.212 176.300 -0.296 0.000 1.137 397 R CA 2.329 58.244 56.100 -0.308 0.000 0.943 397 R CB -0.727 29.421 30.300 -0.253 0.000 0.850 397 R HN 0.772 nan 8.270 nan 0.000 0.433 398 D N 0.189 120.478 120.400 -0.184 0.000 2.144 398 D HA -0.159 4.462 4.640 -0.032 0.000 0.199 398 D C 2.026 178.248 176.300 -0.129 0.000 0.984 398 D CA 1.193 55.112 54.000 -0.135 0.000 0.834 398 D CB -0.202 40.543 40.800 -0.092 0.000 0.955 398 D HN 0.443 nan 8.370 nan 0.000 0.465 399 Q N -0.684 119.007 119.800 -0.181 0.000 2.084 399 Q HA -0.162 4.159 4.340 -0.032 0.000 0.202 399 Q C 2.050 177.910 176.000 -0.234 0.000 0.978 399 Q CA 1.039 56.712 55.803 -0.218 0.000 0.844 399 Q CB -0.220 28.340 28.738 -0.297 0.000 0.898 399 Q HN 0.482 nan 8.270 nan 0.000 0.426 400 Y N 0.532 120.723 120.300 -0.182 0.000 2.181 400 Y HA -0.221 4.311 4.550 -0.030 0.000 0.288 400 Y C 2.088 177.928 175.900 -0.100 0.000 1.146 400 Y CA 0.819 58.816 58.100 -0.171 0.000 1.164 400 Y CB -0.023 38.220 38.460 -0.362 0.000 0.982 400 Y HN 0.082 nan 8.280 nan 0.000 0.515 401 L N -0.421 120.807 121.223 0.009 0.000 2.156 401 L HA -0.116 4.205 4.340 -0.032 0.000 0.208 401 L C 0.908 177.846 176.870 0.113 0.000 1.095 401 L CA 0.921 55.806 54.840 0.076 0.000 0.770 401 L CB -0.368 41.715 42.059 0.040 0.000 0.914 401 L HN 0.043 nan 8.230 nan 0.000 0.439 402 R N 2.075 122.610 120.500 0.059 0.000 4.164 402 R HA 0.012 4.333 4.340 -0.032 0.000 0.195 402 R C -0.334 176.017 176.300 0.084 0.000 1.712 402 R CA -0.180 55.965 56.100 0.076 0.000 1.457 402 R CB -0.543 29.774 30.300 0.028 0.000 1.387 402 R HN 0.239 nan 8.270 nan 0.000 0.785 403 D N 0.091 120.569 120.400 0.130 0.000 2.896 403 D HA -0.027 4.594 4.640 -0.032 0.000 0.240 403 D C 0.741 177.111 176.300 0.118 0.000 1.193 403 D CA -0.228 53.840 54.000 0.114 0.000 0.983 403 D CB 0.931 41.815 40.800 0.141 0.000 1.074 403 D HN -0.064 nan 8.370 nan 0.000 0.496 404 T N 0.017 114.634 114.554 0.105 0.000 2.759 404 T HA -0.174 4.157 4.350 -0.032 0.000 0.269 404 T C 1.609 176.375 174.700 0.108 0.000 1.042 404 T CA 1.952 64.122 62.100 0.116 0.000 1.140 404 T CB -0.048 68.876 68.868 0.093 0.000 0.864 404 T HN 0.371 nan 8.240 nan 0.000 0.455 405 T N 1.029 115.634 114.554 0.086 0.000 2.821 405 T HA -0.032 4.299 4.350 -0.032 0.000 0.267 405 T C 2.007 176.753 174.700 0.077 0.000 1.046 405 T CA 1.079 63.237 62.100 0.098 0.000 1.139 405 T CB -0.152 68.742 68.868 0.043 0.000 0.871 405 T HN 0.357 nan 8.240 nan 0.000 0.454 406 R N 0.637 121.154 120.500 0.029 0.000 2.090 406 R HA -0.029 4.292 4.340 -0.032 0.000 0.228 406 R C 2.288 178.604 176.300 0.027 0.000 1.110 406 R CA 0.861 56.950 56.100 -0.019 0.000 0.973 406 R CB -0.406 29.909 30.300 0.026 0.000 0.869 406 R HN 0.209 nan 8.270 nan 0.000 0.440 407 V N 0.531 120.449 119.914 0.006 0.000 2.287 407 V HA -0.308 3.793 4.120 -0.032 0.000 0.248 407 V C 2.313 178.231 176.094 -0.294 0.000 1.053 407 V CA 2.326 64.475 62.300 -0.250 0.000 1.027 407 V CB -0.828 30.907 31.823 -0.147 0.000 0.646 407 V HN 0.536 nan 8.190 nan 0.000 0.447 408 H N -1.284 117.695 119.070 -0.151 0.000 2.352 408 H HA -0.255 4.282 4.556 -0.032 0.000 0.299 408 H C 2.274 177.575 175.328 -0.045 0.000 1.097 408 H CA 2.041 58.038 56.048 -0.085 0.000 1.311 408 H CB -0.082 29.684 29.762 0.007 0.000 1.377 408 H HN 0.434 nan 8.280 nan 0.000 0.504 409 F N 0.677 120.513 119.950 -0.190 0.000 2.069 409 F HA -0.336 4.172 4.527 -0.031 0.000 0.298 409 F C 1.887 177.562 175.800 -0.208 0.000 1.113 409 F CA 1.726 59.575 58.000 -0.251 0.000 1.214 409 F CB -0.554 38.204 39.000 -0.404 0.000 0.978 409 F HN 0.144 nan 8.300 nan 0.000 0.474 410 Y N 0.368 120.706 120.300 0.062 0.000 2.181 410 Y HA -0.174 4.357 4.550 -0.032 0.000 0.288 410 Y C 2.722 178.424 175.900 -0.330 0.000 1.146 410 Y CA 1.797 59.817 58.100 -0.134 0.000 1.164 410 Y CB -1.000 37.219 38.460 -0.402 0.000 0.982 410 Y HN 0.051 nan 8.280 nan 0.000 0.515 411 R N -0.171 120.076 120.500 -0.420 0.000 2.083 411 R HA -0.165 4.156 4.340 -0.032 0.000 0.237 411 R C 2.285 178.617 176.300 0.054 0.000 1.137 411 R CA 1.921 57.950 56.100 -0.118 0.000 0.951 411 R CB -0.348 29.907 30.300 -0.076 0.000 0.851 411 R HN 0.222 nan 8.270 nan 0.000 0.434 412 S N -0.248 115.463 115.700 0.018 0.000 2.356 412 S HA -0.139 4.312 4.470 -0.032 0.000 0.223 412 S C 1.715 176.286 174.600 -0.047 0.000 1.032 412 S CA 1.293 59.482 58.200 -0.018 0.000 1.005 412 S CB -0.443 62.676 63.200 -0.135 0.000 0.867 412 S HN 0.372 nan 8.310 nan 0.000 0.449 413 Y N 1.573 121.741 120.300 -0.220 0.000 2.181 413 Y HA 0.001 4.533 4.550 -0.031 0.000 0.288 413 Y C 2.113 178.025 175.900 0.020 0.000 1.146 413 Y CA 0.794 58.800 58.100 -0.158 0.000 1.164 413 Y CB -0.464 37.825 38.460 -0.284 0.000 0.982 413 Y HN 0.151 nan 8.280 nan 0.000 0.515 414 L N -1.271 120.085 121.223 0.221 0.000 2.156 414 L HA -0.191 4.130 4.340 -0.032 0.000 0.208 414 L C 2.222 179.233 176.870 0.235 0.000 1.095 414 L CA 1.363 56.337 54.840 0.224 0.000 0.770 414 L CB -0.652 41.559 42.059 0.252 0.000 0.914 414 L HN 0.181 nan 8.230 nan 0.000 0.439 415 T N -1.177 113.464 114.554 0.145 0.000 2.788 415 T HA -0.181 4.150 4.350 -0.032 0.000 0.268 415 T C 1.910 176.633 174.700 0.038 0.000 1.044 415 T CA 1.039 63.179 62.100 0.066 0.000 1.139 415 T CB -0.052 68.844 68.868 0.047 0.000 0.867 415 T HN 0.279 nan 8.240 nan 0.000 0.454 416 Q N 0.291 120.116 119.800 0.041 0.000 2.123 416 Q HA 0.082 4.403 4.340 -0.032 0.000 0.199 416 Q C 2.394 178.480 176.000 0.145 0.000 0.966 416 Q CA 0.690 56.526 55.803 0.056 0.000 0.845 416 Q CB -0.621 28.108 28.738 -0.015 0.000 0.907 416 Q HN 0.375 nan 8.270 nan 0.000 0.439 417 L N 1.701 123.020 121.223 0.160 0.000 2.017 417 L HA -0.181 4.140 4.340 -0.032 0.000 0.208 417 L C 2.362 179.329 176.870 0.163 0.000 1.073 417 L CA 1.964 56.930 54.840 0.210 0.000 0.745 417 L CB -0.572 41.661 42.059 0.289 0.000 0.894 417 L HN 0.087 nan 8.230 nan 0.000 0.432 418 K N -0.321 120.127 120.400 0.079 0.000 2.032 418 K HA -0.288 4.013 4.320 -0.032 0.000 0.209 418 K C 2.337 178.891 176.600 -0.076 0.000 1.048 418 K CA 1.994 58.174 56.287 -0.179 0.000 0.927 418 K CB -0.245 32.011 32.500 -0.407 0.000 0.712 418 K HN 0.346 nan 8.250 nan 0.000 0.441 419 K N 0.098 120.502 120.400 0.008 0.000 2.044 419 K HA -0.191 4.110 4.320 -0.032 0.000 0.210 419 K C 1.993 178.706 176.600 0.189 0.000 1.049 419 K CA 1.548 57.871 56.287 0.059 0.000 0.927 419 K CB -0.278 32.234 32.500 0.020 0.000 0.713 419 K HN 0.267 nan 8.250 nan 0.000 0.443 420 A N 1.167 124.156 122.820 0.281 0.000 1.902 420 A HA -0.124 4.177 4.320 -0.032 0.000 0.217 420 A C 2.106 179.746 177.584 0.092 0.000 1.181 420 A CA 1.516 53.652 52.037 0.166 0.000 0.623 420 A CB -0.525 18.471 19.000 -0.006 0.000 0.818 420 A HN 0.377 nan 8.150 nan 0.000 0.443 421 I N -0.176 120.443 120.570 0.081 0.000 2.252 421 I HA -0.204 3.947 4.170 -0.032 0.000 0.245 421 I C 1.539 177.674 176.117 0.031 0.000 1.102 421 I CA 1.325 62.663 61.300 0.064 0.000 1.385 421 I CB -0.413 37.615 38.000 0.047 0.000 1.064 421 I HN 0.218 nan 8.210 nan 0.000 0.414 422 D N 0.798 121.199 120.400 0.000 0.000 2.264 422 D HA -0.149 4.472 4.640 -0.032 0.000 0.208 422 D C 1.693 178.008 176.300 0.026 0.000 0.966 422 D CA 1.019 55.013 54.000 -0.010 0.000 0.864 422 D CB -0.132 40.641 40.800 -0.045 0.000 0.933 422 D HN 0.437 nan 8.370 nan 0.000 0.499 423 E N -0.738 119.498 120.200 0.060 0.000 2.489 423 E HA 0.233 4.564 4.350 -0.032 0.000 0.193 423 E C 1.018 177.653 176.600 0.058 0.000 1.057 423 E CA 0.223 56.666 56.400 0.072 0.000 0.866 423 E CB 0.523 30.298 29.700 0.124 0.000 0.916 423 E HN 0.263 nan 8.360 nan 0.000 0.500 424 G N 0.908 109.740 108.800 0.055 0.000 2.184 424 G HA2 -0.226 3.715 3.960 -0.032 0.000 0.206 424 G HA3 -0.226 3.715 3.960 -0.032 0.000 0.206 424 G C 0.334 175.273 174.900 0.065 0.000 0.995 424 G CA -0.210 44.923 45.100 0.056 0.000 0.651 424 G HN 0.396 nan 8.290 nan 0.000 0.511 425 A N 0.177 123.038 122.820 0.068 0.000 2.477 425 A HA 0.549 4.850 4.320 -0.032 0.000 0.246 425 A C 0.737 178.392 177.584 0.119 0.000 1.078 425 A CA 0.488 52.574 52.037 0.082 0.000 0.770 425 A CB 0.262 19.303 19.000 0.068 0.000 1.011 425 A HN 0.575 nan 8.150 nan 0.000 0.494 426 N N 2.513 121.287 118.700 0.124 0.000 3.254 426 N HA 0.186 4.907 4.740 -0.032 0.000 0.308 426 N C -0.817 174.797 175.510 0.174 0.000 1.281 426 N CA 0.034 53.168 53.050 0.141 0.000 1.212 426 N CB -0.404 38.155 38.487 0.121 0.000 1.478 426 N HN 0.281 nan 8.380 nan 0.000 0.548 427 V N 1.443 121.492 119.914 0.226 0.000 2.406 427 V HA 0.414 4.515 4.120 -0.032 0.000 0.272 427 V C 1.158 177.439 176.094 0.312 0.000 1.043 427 V CA -0.397 62.072 62.300 0.282 0.000 0.915 427 V CB 0.966 33.015 31.823 0.378 0.000 0.988 427 V HN 0.475 nan 8.190 nan 0.000 0.466 428 A N 3.683 126.555 122.820 0.085 0.000 2.220 428 A HA 0.718 5.019 4.320 -0.032 0.000 0.211 428 A C 0.957 178.134 177.584 -0.679 0.000 1.176 428 A CA 0.698 52.677 52.037 -0.096 0.000 0.834 428 A CB 0.191 19.181 19.000 -0.015 0.000 0.868 428 A HN 1.172 nan 8.150 nan 0.000 0.488 429 G N -2.227 106.023 108.800 -0.917 0.000 2.466 429 G HA2 0.444 4.385 3.960 -0.032 0.000 0.291 429 G HA3 0.444 4.385 3.960 -0.032 0.000 0.291 429 G C -1.959 172.587 174.900 -0.590 0.000 1.460 429 G CA -0.400 43.904 45.100 -1.326 0.000 0.791 429 G HN 0.526 nan 8.290 nan 0.000 0.505 430 Y N -0.233 119.640 120.300 -0.713 0.000 2.441 430 Y HA 0.746 5.277 4.550 -0.031 0.000 0.334 430 Y C -1.989 173.736 175.900 -0.293 0.000 1.061 430 Y CA -1.368 56.616 58.100 -0.194 0.000 1.032 430 Y CB 1.820 40.283 38.460 0.004 0.000 1.266 430 Y HN 0.483 nan 8.280 nan 0.000 0.441 431 F N 4.522 124.094 119.950 -0.630 0.000 2.539 431 F HA 0.737 5.244 4.527 -0.032 0.000 0.318 431 F C -0.033 175.448 175.800 -0.531 0.000 1.135 431 F CA -0.843 56.883 58.000 -0.457 0.000 0.915 431 F CB 1.985 40.780 39.000 -0.342 0.000 1.176 431 F HN 0.671 nan 8.300 nan 0.000 0.440 432 A N 4.102 126.779 122.820 -0.238 0.000 2.362 432 A HA 0.243 4.544 4.320 -0.032 0.000 0.276 432 A C -0.963 176.657 177.584 0.060 0.000 1.153 432 A CA -0.439 51.563 52.037 -0.059 0.000 0.813 432 A CB 0.284 19.118 19.000 -0.278 0.000 1.081 432 A HN 0.853 nan 8.150 nan 0.000 0.507 433 W N 4.009 125.363 121.300 0.089 0.000 2.332 433 W HA 0.507 5.149 4.660 -0.030 0.000 0.306 433 W C -0.449 176.215 176.519 0.241 0.000 1.149 433 W CA -0.068 57.340 57.345 0.105 0.000 1.271 433 W CB 1.387 30.906 29.460 0.097 0.000 1.243 433 W HN 0.679 nan 8.180 nan 0.000 0.459 434 S N 4.407 119.918 115.700 -0.314 0.000 2.632 434 S HA 0.288 4.739 4.470 -0.032 0.000 0.289 434 S C 0.456 174.830 174.600 -0.376 0.000 1.115 434 S CA -0.726 57.001 58.200 -0.789 0.000 0.889 434 S CB 1.546 63.894 63.200 -1.419 0.000 1.116 434 S HN 0.541 nan 8.310 nan 0.000 0.486 435 L N 2.773 123.775 121.223 -0.368 0.000 2.043 435 L HA 0.272 4.593 4.340 -0.032 0.000 0.212 435 L C -0.143 176.613 176.870 -0.191 0.000 1.075 435 L CA 1.985 56.664 54.840 -0.269 0.000 0.752 435 L CB -0.403 41.523 42.059 -0.221 0.000 0.891 435 L HN 0.633 nan 8.230 nan 0.000 0.432 436 L N -0.468 120.633 121.223 -0.204 0.000 2.388 436 L HA 0.365 4.686 4.340 -0.032 0.000 0.264 436 L C -0.699 176.124 176.870 -0.078 0.000 0.998 436 L CA -1.256 53.505 54.840 -0.131 0.000 0.817 436 L CB 1.517 43.503 42.059 -0.121 0.000 1.338 436 L HN -0.169 nan 8.230 nan 0.000 0.414 437 D N 2.109 122.503 120.400 -0.010 0.000 2.472 437 D HA 0.162 4.783 4.640 -0.032 0.000 0.237 437 D C -0.428 176.059 176.300 0.311 0.000 1.141 437 D CA 0.692 54.776 54.000 0.140 0.000 0.875 437 D CB 0.635 41.515 40.800 0.133 0.000 1.192 437 D HN 0.661 nan 8.370 nan 0.000 0.450 438 N N -0.514 118.388 118.700 0.337 0.000 3.439 438 N HA 0.272 4.993 4.740 -0.032 0.000 0.313 438 N C -1.469 174.069 175.510 0.046 0.000 1.598 438 N CA -0.902 52.334 53.050 0.309 0.000 0.830 438 N CB 0.231 38.779 38.487 0.102 0.000 1.849 438 N HN 0.212 nan 8.380 nan 0.000 0.598 439 F N 0.857 120.628 119.950 -0.299 0.000 2.434 439 F HA 0.357 4.866 4.527 -0.031 0.000 0.358 439 F C 0.451 175.867 175.800 -0.639 0.000 1.136 439 F CA -0.452 57.096 58.000 -0.753 0.000 1.157 439 F CB 0.584 39.165 39.000 -0.698 0.000 1.167 439 F HN 0.627 nan 8.300 nan 0.000 0.539 440 E N 7.389 127.035 120.200 -0.923 0.000 2.232 440 E HA 0.195 4.526 4.350 -0.032 0.000 0.296 440 E C -0.137 176.070 176.600 -0.656 0.000 1.372 440 E CA -0.219 55.812 56.400 -0.615 0.000 1.527 440 E CB -0.473 29.181 29.700 -0.077 0.000 1.424 440 E HN 0.738 nan 8.360 nan 0.000 0.485 441 W N 0.615 121.423 121.300 -0.819 0.000 2.350 441 W HA -0.510 4.132 4.660 -0.030 0.000 0.302 441 W C 1.430 177.808 176.519 -0.235 0.000 1.425 441 W CA 0.973 57.974 57.345 -0.574 0.000 1.371 441 W CB -1.348 27.934 29.460 -0.297 0.000 0.895 441 W HN 0.272 nan 8.180 nan 0.000 0.511 442 L N -0.075 121.387 121.223 0.398 0.000 2.191 442 L HA -0.159 4.162 4.340 -0.032 0.000 0.212 442 L C 2.112 179.055 176.870 0.121 0.000 1.103 442 L CA 1.702 56.747 54.840 0.341 0.000 0.769 442 L CB -0.878 41.374 42.059 0.322 0.000 0.908 442 L HN 0.245 nan 8.230 nan 0.000 0.438 443 S N -0.568 115.139 115.700 0.012 0.000 2.562 443 S HA 0.135 4.586 4.470 -0.032 0.000 0.221 443 S C 1.437 175.921 174.600 -0.194 0.000 0.975 443 S CA 0.467 58.641 58.200 -0.044 0.000 0.918 443 S CB -0.036 63.167 63.200 0.005 0.000 0.772 443 S HN 0.670 nan 8.310 nan 0.000 0.531 444 G N 1.533 110.054 108.800 -0.466 0.000 2.634 444 G HA2 -0.346 3.595 3.960 -0.032 0.000 0.309 444 G HA3 -0.346 3.595 3.960 -0.032 0.000 0.309 444 G C 0.200 174.635 174.900 -0.776 0.000 1.265 444 G CA 0.764 45.441 45.100 -0.704 0.000 0.998 444 G HN 0.518 nan 8.290 nan 0.000 0.551 445 Y N 1.816 122.000 120.300 -0.193 0.000 2.470 445 Y HA 0.308 4.840 4.550 -0.030 0.000 0.284 445 Y C 2.783 178.612 175.900 -0.119 0.000 1.188 445 Y CA 1.131 59.061 58.100 -0.285 0.000 1.269 445 Y CB 0.091 38.239 38.460 -0.520 0.000 1.094 445 Y HN 0.643 nan 8.280 nan 0.000 0.518 446 T N -4.051 110.497 114.554 -0.010 0.000 3.100 446 T HA 0.052 4.383 4.350 -0.032 0.000 0.253 446 T C 0.687 175.408 174.700 0.034 0.000 1.118 446 T CA 0.198 62.323 62.100 0.042 0.000 1.058 446 T CB 0.033 68.920 68.868 0.032 0.000 0.953 446 T HN 0.107 nan 8.240 nan 0.000 0.515 447 S N 0.583 116.289 115.700 0.009 0.000 2.552 447 S HA 0.630 5.081 4.470 -0.032 0.000 0.314 447 S C -1.315 173.312 174.600 0.044 0.000 1.099 447 S CA -0.813 57.386 58.200 -0.002 0.000 1.070 447 S CB 0.803 64.029 63.200 0.042 0.000 0.998 447 S HN 0.199 nan 8.310 nan 0.000 0.474 448 K N 4.138 124.534 120.400 -0.007 0.000 2.404 448 K HA 0.440 4.741 4.320 -0.032 0.000 0.257 448 K C -0.591 175.997 176.600 -0.021 0.000 1.026 448 K CA -0.187 56.134 56.287 0.058 0.000 0.951 448 K CB 0.377 32.917 32.500 0.067 0.000 1.203 448 K HN 0.622 nan 8.250 nan 0.000 0.446 449 F N 0.236 120.248 119.950 0.104 0.000 2.749 449 F HA 0.219 4.726 4.527 -0.032 0.000 0.300 449 F C 1.439 177.266 175.800 0.045 0.000 1.103 449 F CA -0.316 57.754 58.000 0.118 0.000 1.342 449 F CB 0.474 39.657 39.000 0.305 0.000 1.098 449 F HN 0.558 nan 8.300 nan 0.000 0.586 450 G N 0.830 109.728 108.800 0.164 0.000 2.483 450 G HA2 0.293 4.234 3.960 -0.032 0.000 0.248 450 G HA3 0.293 4.234 3.960 -0.032 0.000 0.248 450 G C 1.114 176.092 174.900 0.130 0.000 1.248 450 G CA -0.400 44.742 45.100 0.070 0.000 0.838 450 G HN 0.428 nan 8.290 nan 0.000 0.566 451 I N -0.761 119.875 120.570 0.109 0.000 3.251 451 I HA 0.209 4.360 4.170 -0.032 0.000 0.277 451 I C -0.187 175.996 176.117 0.111 0.000 1.268 451 I CA 0.114 61.515 61.300 0.167 0.000 1.449 451 I CB -0.007 38.111 38.000 0.195 0.000 1.083 451 I HN 0.015 nan 8.210 nan 0.000 0.464 452 V N 1.555 121.499 119.914 0.049 0.000 2.448 452 V HA 0.254 4.355 4.120 -0.032 0.000 0.295 452 V C -0.664 175.469 176.094 0.064 0.000 1.025 452 V CA -0.747 61.578 62.300 0.041 0.000 0.859 452 V CB 1.301 33.098 31.823 -0.042 0.000 0.988 452 V HN 0.227 nan 8.190 nan 0.000 0.431 453 Y N 5.434 125.735 120.300 0.003 0.000 2.425 453 Y HA 0.492 5.024 4.550 -0.030 0.000 0.331 453 Y C -0.255 175.576 175.900 -0.114 0.000 1.157 453 Y CA -0.143 57.934 58.100 -0.038 0.000 1.372 453 Y CB 1.104 39.596 38.460 0.052 0.000 1.253 453 Y HN 0.375 nan 8.280 nan 0.000 0.536 454 V N 6.955 126.294 119.914 -0.959 0.000 2.409 454 V HA 0.151 4.252 4.120 -0.032 0.000 0.291 454 V C -0.562 174.596 176.094 -1.560 0.000 1.020 454 V CA -1.117 60.507 62.300 -1.127 0.000 0.848 454 V CB 1.494 32.664 31.823 -1.087 0.000 0.990 454 V HN 0.761 nan 8.190 nan 0.000 0.430 455 D N 3.724 123.462 120.400 -1.103 0.000 2.336 455 D HA 0.161 4.782 4.640 -0.032 0.000 0.249 455 D C 0.456 176.446 176.300 -0.517 0.000 1.213 455 D CA -0.099 53.532 54.000 -0.615 0.000 0.870 455 D CB 0.892 41.610 40.800 -0.138 0.000 1.076 455 D HN 0.394 nan 8.370 nan 0.000 0.483 456 F N 2.677 122.496 119.950 -0.218 0.000 2.802 456 F HA 0.030 4.538 4.527 -0.032 0.000 0.300 456 F C 1.936 177.636 175.800 -0.167 0.000 1.168 456 F CA -0.012 57.850 58.000 -0.230 0.000 1.433 456 F CB -0.031 38.780 39.000 -0.316 0.000 1.115 456 F HN 0.346 nan 8.300 nan 0.000 0.582 457 N N -0.625 118.084 118.700 0.015 0.000 2.278 457 N HA -0.069 4.652 4.740 -0.032 0.000 0.181 457 N C 2.097 177.594 175.510 -0.020 0.000 1.023 457 N CA 1.973 55.029 53.050 0.010 0.000 0.862 457 N CB -0.593 37.914 38.487 0.033 0.000 1.003 457 N HN 0.271 nan 8.380 nan 0.000 0.431 458 T N -1.560 112.968 114.554 -0.044 0.000 3.022 458 T HA 0.285 4.616 4.350 -0.032 0.000 0.250 458 T C 1.120 175.762 174.700 -0.097 0.000 1.060 458 T CA -0.023 62.048 62.100 -0.048 0.000 1.013 458 T CB 0.211 69.067 68.868 -0.019 0.000 0.982 458 T HN 0.170 nan 8.240 nan 0.000 0.508 459 L N -0.362 120.760 121.223 -0.169 0.000 4.884 459 L HA -0.186 4.135 4.340 -0.032 0.000 0.430 459 L C 0.038 176.747 176.870 -0.268 0.000 1.087 459 L CA 0.534 55.230 54.840 -0.240 0.000 1.033 459 L CB -2.056 39.916 42.059 -0.146 0.000 2.030 459 L HN 0.456 nan 8.230 nan 0.000 0.762 460 E N 0.613 120.670 120.200 -0.239 0.000 2.413 460 E HA 0.225 4.556 4.350 -0.032 0.000 0.263 460 E C 0.381 176.732 176.600 -0.415 0.000 1.015 460 E CA -0.109 56.117 56.400 -0.290 0.000 0.916 460 E CB 0.481 30.044 29.700 -0.229 0.000 0.947 460 E HN 0.075 nan 8.360 nan 0.000 0.440 461 R N 2.077 122.322 120.500 -0.425 0.000 2.368 461 R HA 0.347 4.668 4.340 -0.032 0.000 0.302 461 R C -0.670 175.365 176.300 -0.441 0.000 1.002 461 R CA -0.268 55.620 56.100 -0.354 0.000 0.929 461 R CB 0.855 31.015 30.300 -0.232 0.000 1.073 461 R HN 0.494 nan 8.270 nan 0.000 0.464 462 H N 2.661 121.755 119.070 0.041 0.000 3.018 462 H HA 0.257 4.795 4.556 -0.030 0.000 0.334 462 H C -2.413 172.986 175.328 0.118 0.000 0.983 462 H CA -2.145 53.980 56.048 0.129 0.000 1.363 462 H CB 1.891 31.799 29.762 0.243 0.000 1.668 462 H HN 0.343 nan 8.280 nan 0.000 0.513 463 P HA 0.028 nan 4.420 nan 0.000 0.267 463 P C 0.152 177.519 177.300 0.111 0.000 1.205 463 P CA 0.111 63.206 63.100 -0.008 0.000 0.765 463 P CB 1.227 32.714 31.700 -0.356 0.000 0.828 464 K N 1.841 122.321 120.400 0.133 0.000 2.117 464 K HA 0.413 4.714 4.320 -0.032 0.000 0.240 464 K C 1.591 178.374 176.600 0.306 0.000 1.031 464 K CA -0.491 55.932 56.287 0.227 0.000 0.909 464 K CB 0.303 32.937 32.500 0.224 0.000 1.097 464 K HN 0.287 nan 8.250 nan 0.000 0.492 465 A N 0.890 123.939 122.820 0.381 0.000 1.917 465 A HA -0.224 4.077 4.320 -0.032 0.000 0.219 465 A C 2.165 180.052 177.584 0.506 0.000 1.182 465 A CA 2.443 54.794 52.037 0.523 0.000 0.633 465 A CB -1.037 18.227 19.000 0.441 0.000 0.819 465 A HN 0.791 nan 8.150 nan 0.000 0.448 466 S N 0.189 116.101 115.700 0.353 0.000 2.399 466 S HA 0.004 4.455 4.470 -0.032 0.000 0.231 466 S C 2.073 176.925 174.600 0.419 0.000 1.022 466 S CA 1.368 59.768 58.200 0.334 0.000 0.983 466 S CB -0.750 62.667 63.200 0.362 0.000 0.803 466 S HN 0.957 nan 8.310 nan 0.000 0.480 467 A N 1.044 124.042 122.820 0.297 0.000 1.877 467 A HA -0.010 4.291 4.320 -0.032 0.000 0.216 467 A C 2.029 179.689 177.584 0.128 0.000 1.186 467 A CA 1.463 53.608 52.037 0.180 0.000 0.620 467 A CB -1.211 17.741 19.000 -0.081 0.000 0.822 467 A HN 0.662 nan 8.150 nan 0.000 0.443 468 Y N -2.901 117.599 120.300 0.334 0.000 2.293 468 Y HA -0.195 4.336 4.550 -0.032 0.000 0.291 468 Y C 2.211 178.317 175.900 0.344 0.000 1.137 468 Y CA 1.004 59.302 58.100 0.329 0.000 1.202 468 Y CB -0.321 38.366 38.460 0.378 0.000 0.990 468 Y HN 0.605 nan 8.280 nan 0.000 0.537 469 W N 0.091 121.489 121.300 0.162 0.000 2.335 469 W HA -0.275 4.365 4.660 -0.032 0.000 0.311 469 W C 1.622 177.915 176.519 -0.376 0.000 1.213 469 W CA 1.844 58.896 57.345 -0.488 0.000 1.274 469 W CB -0.718 28.232 29.460 -0.850 0.000 1.148 469 W HN 0.016 nan 8.180 nan 0.000 0.498 470 F N 0.358 120.318 119.950 0.015 0.000 2.134 470 F HA -0.145 4.364 4.527 -0.031 0.000 0.299 470 F C 2.759 178.275 175.800 -0.474 0.000 1.097 470 F CA 2.303 60.127 58.000 -0.294 0.000 1.264 470 F CB -1.166 37.724 39.000 -0.184 0.000 1.001 470 F HN -0.186 nan 8.300 nan 0.000 0.479 471 R N 0.495 120.949 120.500 -0.077 0.000 2.096 471 R HA -0.195 4.126 4.340 -0.032 0.000 0.240 471 R C 1.792 177.999 176.300 -0.155 0.000 1.139 471 R CA 2.210 58.244 56.100 -0.110 0.000 0.952 471 R CB -0.421 29.919 30.300 0.068 0.000 0.854 471 R HN 0.166 nan 8.270 nan 0.000 0.436 472 D N 0.009 120.333 120.400 -0.127 0.000 2.117 472 D HA -0.185 4.436 4.640 -0.032 0.000 0.198 472 D C 1.827 177.916 176.300 -0.352 0.000 0.982 472 D CA 0.992 54.905 54.000 -0.145 0.000 0.828 472 D CB -0.204 40.612 40.800 0.027 0.000 0.967 472 D HN 0.225 nan 8.370 nan 0.000 0.464 473 M N 0.143 119.352 119.600 -0.650 0.000 2.213 473 M HA -0.064 4.397 4.480 -0.032 0.000 0.263 473 M C 1.428 177.383 176.300 -0.575 0.000 1.062 473 M CA 1.098 55.940 55.300 -0.764 0.000 1.105 473 M CB -0.082 31.749 32.600 -1.282 0.000 1.385 473 M HN 0.006 nan 8.290 nan 0.000 0.417 474 L N 0.456 121.343 121.223 -0.559 0.000 2.607 474 L HA 0.080 4.401 4.340 -0.032 0.000 0.228 474 L C 0.582 177.141 176.870 -0.519 0.000 1.123 474 L CA -0.295 54.196 54.840 -0.582 0.000 0.890 474 L CB -0.279 41.373 42.059 -0.678 0.000 1.103 474 L HN 0.189 nan 8.230 nan 0.000 0.468 475 K N -0.048 120.144 120.400 -0.347 0.000 2.489 475 K HA 0.076 4.378 4.320 -0.032 0.000 0.278 475 K C -0.554 175.915 176.600 -0.218 0.000 1.000 475 K CA -0.100 56.051 56.287 -0.226 0.000 1.012 475 K CB 0.479 32.914 32.500 -0.108 0.000 0.903 475 K HN 0.076 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.036 119.070 -0.056 0.000 2.539 476 H HA 0.000 4.537 4.556 -0.032 0.000 0.296 476 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 476 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496