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 3aq0_1_H DATA FIRST_RESID 8 DATA SEQUENCE LDPFSLVADE LSLLSNKLRE MVLAEVPKLA SAAEYFFKRG VQGKQFRSTI DATA SEQUENCE LLLMATALDX XXXXXXXXXX XXXXXSELRV RQRGIAEITE MIHVASLLHD DATA SEQUENCE DVLDDADTRR GVGSLNVVMG NKMSVLAGDF LLSRACGALA ALKNTEVVAL DATA SEQUENCE LATAVEHLVT GETMEITSST AARYSMDYYM QKTYYKTASL ISNSCKAVAV DATA SEQUENCE LTGQTAEVAV LAFEYGRNLG LAFQLIDDIL DFTGTSASLG KGSLSDIRHG DATA SEQUENCE VITAPILFAM EEFPQLREVV DQVAADPRNV DIALEYLGKS KGIQRARELA DATA SEQUENCE MEHANLAAAA IGSLPETDNE DVKRSRRALI DLTHRVITRN 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.909 176.870 0.065 0.000 1.165 8 L CA 0.000 54.868 54.840 0.046 0.000 0.813 8 L CB 0.000 42.080 42.059 0.035 0.000 0.961 9 D N 1.641 122.092 120.400 0.084 0.000 2.378 9 D HA 0.151 4.791 4.640 0.000 0.000 0.238 9 D C -1.349 175.052 176.300 0.169 0.000 1.180 9 D CA -1.016 53.062 54.000 0.129 0.000 0.895 9 D CB 0.600 41.483 40.800 0.139 0.000 1.192 9 D HN 0.094 nan 8.370 nan 0.000 0.438 10 P HA -0.113 nan 4.420 nan 0.000 0.220 10 P C 1.422 178.768 177.300 0.076 0.000 1.148 10 P CA 1.122 64.285 63.100 0.106 0.000 0.803 10 P CB -0.069 31.656 31.700 0.042 0.000 0.782 11 F N 0.095 120.082 119.950 0.061 0.000 2.149 11 F HA -0.031 4.496 4.527 0.000 0.000 0.294 11 F C 2.812 178.650 175.800 0.062 0.000 1.095 11 F CA 0.954 59.004 58.000 0.082 0.000 1.276 11 F CB -1.048 38.018 39.000 0.110 0.000 1.023 11 F HN -0.140 nan 8.300 nan 0.000 0.480 12 S N 0.384 116.241 115.700 0.262 0.000 2.382 12 S HA -0.161 4.309 4.470 0.000 0.000 0.228 12 S C 1.873 176.533 174.600 0.099 0.000 1.027 12 S CA 0.753 59.041 58.200 0.147 0.000 0.991 12 S CB -0.488 62.780 63.200 0.113 0.000 0.823 12 S HN 0.217 nan 8.310 nan 0.000 0.469 13 L N 0.689 121.966 121.223 0.091 0.000 2.456 13 L HA 0.153 4.493 4.340 0.000 0.000 0.224 13 L C 1.441 178.332 176.870 0.035 0.000 1.148 13 L CA 1.149 56.020 54.840 0.053 0.000 0.825 13 L CB 0.058 42.142 42.059 0.043 0.000 0.937 13 L HN 0.195 nan 8.230 nan 0.000 0.450 14 V N -2.062 117.876 119.914 0.040 0.000 3.411 14 V HA 0.293 4.414 4.120 0.000 0.000 0.287 14 V C 2.071 178.187 176.094 0.036 0.000 1.543 14 V CA 0.667 62.980 62.300 0.021 0.000 1.028 14 V CB 0.660 32.476 31.823 -0.011 0.000 0.840 14 V HN 0.372 nan 8.190 nan 0.000 0.435 15 A N 0.251 123.108 122.820 0.062 0.000 1.927 15 A HA -0.288 4.032 4.320 0.000 0.000 0.220 15 A C 1.763 179.377 177.584 0.049 0.000 1.185 15 A CA 2.637 54.716 52.037 0.070 0.000 0.639 15 A CB -0.425 18.626 19.000 0.085 0.000 0.820 15 A HN 0.584 nan 8.150 nan 0.000 0.451 16 D N -1.295 119.128 120.400 0.039 0.000 2.162 16 D HA -0.069 4.572 4.640 0.000 0.000 0.203 16 D C 1.880 178.196 176.300 0.026 0.000 0.967 16 D CA 1.208 55.227 54.000 0.031 0.000 0.840 16 D CB -0.345 40.471 40.800 0.026 0.000 0.972 16 D HN 0.715 nan 8.370 nan 0.000 0.482 17 E N 0.082 120.295 120.200 0.022 0.000 2.204 17 E HA -0.137 4.213 4.350 0.000 0.000 0.195 17 E C 2.040 178.652 176.600 0.021 0.000 0.990 17 E CA 0.247 56.657 56.400 0.017 0.000 0.821 17 E CB 0.032 29.739 29.700 0.011 0.000 0.750 17 E HN 0.071 nan 8.360 nan 0.000 0.477 18 L N -0.113 121.126 121.223 0.027 0.000 2.109 18 L HA -0.109 4.232 4.340 0.000 0.000 0.207 18 L C 2.365 179.258 176.870 0.038 0.000 1.086 18 L CA 1.445 56.305 54.840 0.032 0.000 0.760 18 L CB -0.324 41.757 42.059 0.038 0.000 0.910 18 L HN 0.025 nan 8.230 nan 0.000 0.437 19 S N -0.974 114.747 115.700 0.036 0.000 2.387 19 S HA -0.150 4.320 4.470 0.000 0.000 0.226 19 S C 2.011 176.631 174.600 0.032 0.000 1.026 19 S CA 1.316 59.538 58.200 0.036 0.000 0.972 19 S CB -0.373 62.847 63.200 0.032 0.000 0.814 19 S HN 0.487 nan 8.310 nan 0.000 0.477 20 L N 0.654 121.893 121.223 0.026 0.000 1.994 20 L HA -0.081 4.259 4.340 0.000 0.000 0.208 20 L C 2.148 179.031 176.870 0.022 0.000 1.071 20 L CA 1.363 56.215 54.840 0.021 0.000 0.745 20 L CB -0.384 41.684 42.059 0.015 0.000 0.892 20 L HN 0.295 nan 8.230 nan 0.000 0.431 21 L N -0.274 120.965 121.223 0.026 0.000 2.012 21 L HA -0.257 4.083 4.340 0.000 0.000 0.210 21 L C 2.857 179.755 176.870 0.047 0.000 1.073 21 L CA 2.002 56.860 54.840 0.030 0.000 0.748 21 L CB -1.132 40.948 42.059 0.034 0.000 0.891 21 L HN 0.337 nan 8.230 nan 0.000 0.431 22 S N -0.720 115.018 115.700 0.062 0.000 2.365 22 S HA -0.216 4.254 4.470 0.000 0.000 0.225 22 S C 1.893 176.540 174.600 0.077 0.000 1.039 22 S CA 1.657 59.913 58.200 0.093 0.000 1.033 22 S CB -0.248 63.000 63.200 0.079 0.000 0.887 22 S HN 0.534 nan 8.310 nan 0.000 0.447 23 N N 0.416 119.143 118.700 0.046 0.000 2.270 23 N HA -0.072 4.669 4.740 0.000 0.000 0.181 23 N C 1.779 177.295 175.510 0.009 0.000 1.016 23 N CA 0.892 53.959 53.050 0.029 0.000 0.870 23 N CB -0.209 38.291 38.487 0.022 0.000 0.979 23 N HN 0.338 nan 8.380 nan 0.000 0.431 24 K N 1.392 121.794 120.400 0.004 0.000 2.026 24 K HA -0.044 4.276 4.320 0.000 0.000 0.208 24 K C 1.889 178.459 176.600 -0.050 0.000 1.048 24 K CA 0.670 56.947 56.287 -0.016 0.000 0.929 24 K CB -0.356 32.138 32.500 -0.011 0.000 0.713 24 K HN -0.067 nan 8.250 nan 0.000 0.439 25 L N 1.122 122.312 121.223 -0.055 0.000 2.051 25 L HA -0.228 4.112 4.340 0.000 0.000 0.214 25 L C 2.301 179.021 176.870 -0.250 0.000 1.076 25 L CA 1.788 56.523 54.840 -0.175 0.000 0.758 25 L CB -0.995 41.004 42.059 -0.101 0.000 0.890 25 L HN 0.221 nan 8.230 nan 0.000 0.433 26 R N -0.156 120.281 120.500 -0.105 0.000 2.073 26 R HA -0.166 4.174 4.340 0.000 0.000 0.234 26 R C 2.242 178.507 176.300 -0.058 0.000 1.134 26 R CA 1.535 57.596 56.100 -0.065 0.000 0.952 26 R CB -0.214 30.093 30.300 0.011 0.000 0.850 26 R HN 0.644 nan 8.270 nan 0.000 0.433 27 E N 0.182 120.356 120.200 -0.044 0.000 2.072 27 E HA -0.194 4.156 4.350 0.000 0.000 0.190 27 E C 1.909 178.485 176.600 -0.040 0.000 0.982 27 E CA 1.057 57.440 56.400 -0.028 0.000 0.803 27 E CB -0.341 29.348 29.700 -0.018 0.000 0.755 27 E HN 0.300 nan 8.360 nan 0.000 0.453 28 M N 0.978 120.532 119.600 -0.078 0.000 2.260 28 M HA -0.117 4.363 4.480 0.000 0.000 0.261 28 M C 1.626 177.862 176.300 -0.108 0.000 1.066 28 M CA 1.129 56.370 55.300 -0.100 0.000 1.082 28 M CB 0.103 32.621 32.600 -0.136 0.000 1.388 28 M HN 0.030 nan 8.290 nan 0.000 0.419 29 V N -0.253 119.592 119.914 -0.115 0.000 3.578 29 V HA 0.167 4.287 4.120 0.000 0.000 0.290 29 V C 0.772 176.972 176.094 0.178 0.000 1.376 29 V CA -0.008 62.282 62.300 -0.017 0.000 1.083 29 V CB 0.085 31.740 31.823 -0.280 0.000 0.911 29 V HN 0.289 nan 8.190 nan 0.000 0.433 30 L N 1.742 123.022 121.223 0.095 0.000 2.397 30 L HA 0.622 4.962 4.340 0.000 0.000 0.271 30 L C 0.064 177.014 176.870 0.132 0.000 1.148 30 L CA 0.169 55.058 54.840 0.082 0.000 0.825 30 L CB 1.280 43.360 42.059 0.036 0.000 1.117 30 L HN 0.302 nan 8.230 nan 0.000 0.456 31 A N 4.685 127.529 122.820 0.040 0.000 2.540 31 A HA 0.484 4.804 4.320 0.000 0.000 0.297 31 A C -1.188 176.362 177.584 -0.057 0.000 1.056 31 A CA -0.759 51.275 52.037 -0.006 0.000 0.700 31 A CB 1.351 20.230 19.000 -0.200 0.000 1.280 31 A HN 0.691 nan 8.150 nan 0.000 0.398 32 E N 1.545 121.727 120.200 -0.030 0.000 2.216 32 E HA 0.445 4.795 4.350 0.000 0.000 0.279 32 E C -0.169 176.400 176.600 -0.052 0.000 0.997 32 E CA -0.820 55.556 56.400 -0.040 0.000 0.817 32 E CB 1.911 31.600 29.700 -0.017 0.000 1.096 32 E HN 0.454 nan 8.360 nan 0.000 0.393 33 V N 4.102 123.974 119.914 -0.069 0.000 2.788 33 V HA -0.073 4.047 4.120 0.000 0.000 0.307 33 V C -1.032 175.013 176.094 -0.081 0.000 1.069 33 V CA -0.729 61.531 62.300 -0.067 0.000 1.173 33 V CB 0.109 31.891 31.823 -0.069 0.000 0.925 33 V HN 0.710 nan 8.190 nan 0.000 0.492 34 P HA -0.149 nan 4.420 nan 0.000 0.218 34 P C 1.414 178.680 177.300 -0.057 0.000 1.149 34 P CA 1.175 64.246 63.100 -0.049 0.000 0.817 34 P CB 0.381 32.062 31.700 -0.031 0.000 0.785 35 K N -0.270 120.094 120.400 -0.061 0.000 2.155 35 K HA -0.042 4.279 4.320 0.000 0.000 0.203 35 K C 2.226 178.773 176.600 -0.088 0.000 1.052 35 K CA 0.448 56.698 56.287 -0.062 0.000 0.948 35 K CB -0.647 31.821 32.500 -0.054 0.000 0.728 35 K HN -0.013 nan 8.250 nan 0.000 0.448 36 L N 0.208 121.353 121.223 -0.130 0.000 2.093 36 L HA -0.057 4.283 4.340 0.000 0.000 0.208 36 L C 2.151 178.880 176.870 -0.236 0.000 1.085 36 L CA 1.433 56.144 54.840 -0.215 0.000 0.755 36 L CB -0.271 41.595 42.059 -0.321 0.000 0.904 36 L HN 0.238 nan 8.230 nan 0.000 0.435 37 A N -1.378 121.338 122.820 -0.173 0.000 1.873 37 A HA -0.184 4.136 4.320 0.000 0.000 0.215 37 A C 2.399 179.967 177.584 -0.026 0.000 1.186 37 A CA 1.888 53.861 52.037 -0.107 0.000 0.616 37 A CB -0.870 18.090 19.000 -0.066 0.000 0.823 37 A HN 0.446 nan 8.150 nan 0.000 0.442 38 S N -0.173 115.516 115.700 -0.019 0.000 2.374 38 S HA -0.134 4.337 4.470 0.000 0.000 0.227 38 S C 2.285 176.919 174.600 0.056 0.000 1.037 38 S CA 1.445 59.660 58.200 0.024 0.000 1.024 38 S CB -0.469 62.733 63.200 0.004 0.000 0.861 38 S HN 0.800 nan 8.310 nan 0.000 0.456 39 A N 1.326 124.147 122.820 0.002 0.000 1.873 39 A HA 0.203 4.523 4.320 0.000 0.000 0.215 39 A C 2.363 180.019 177.584 0.121 0.000 1.186 39 A CA 1.623 53.663 52.037 0.004 0.000 0.616 39 A CB -1.132 17.847 19.000 -0.034 0.000 0.823 39 A HN 0.519 nan 8.150 nan 0.000 0.442 40 A N -0.654 122.238 122.820 0.119 0.000 1.930 40 A HA -0.119 4.201 4.320 0.000 0.000 0.217 40 A C 1.935 179.753 177.584 0.390 0.000 1.175 40 A CA 1.965 54.164 52.037 0.269 0.000 0.627 40 A CB -0.401 18.735 19.000 0.226 0.000 0.815 40 A HN 0.539 nan 8.150 nan 0.000 0.443 41 E N -1.832 118.533 120.200 0.275 0.000 2.285 41 E HA -0.083 4.267 4.350 0.000 0.000 0.194 41 E C 1.493 178.284 176.600 0.318 0.000 0.997 41 E CA 0.431 57.017 56.400 0.310 0.000 0.845 41 E CB -0.371 29.422 29.700 0.155 0.000 0.782 41 E HN 0.649 nan 8.360 nan 0.000 0.491 42 Y N -0.429 119.903 120.300 0.054 0.000 2.133 42 Y HA -0.279 4.271 4.550 0.000 0.000 0.279 42 Y C 0.792 176.497 175.900 -0.325 0.000 1.209 42 Y CA 1.729 59.716 58.100 -0.188 0.000 1.152 42 Y CB -0.073 38.183 38.460 -0.340 0.000 0.961 42 Y HN 0.071 nan 8.280 nan 0.000 0.512 43 F N -1.901 118.064 119.950 0.025 0.000 2.750 43 F HA 0.212 4.740 4.527 0.000 0.000 0.297 43 F C 0.146 175.650 175.800 -0.495 0.000 1.138 43 F CA -0.217 57.629 58.000 -0.257 0.000 1.346 43 F CB -0.351 38.468 39.000 -0.302 0.000 0.965 43 F HN -0.067 nan 8.300 nan 0.000 0.514 44 F N -0.214 119.799 119.950 0.105 0.000 2.746 44 F HA 0.194 4.721 4.527 0.000 0.000 0.320 44 F C 1.039 176.853 175.800 0.022 0.000 1.097 44 F CA -0.647 57.397 58.000 0.075 0.000 1.195 44 F CB 0.003 39.053 39.000 0.083 0.000 1.056 44 F HN -0.232 nan 8.300 nan 0.000 0.562 45 K N 0.866 121.329 120.400 0.105 0.000 2.102 45 K HA 0.287 4.607 4.320 0.000 0.000 0.244 45 K C 0.405 177.017 176.600 0.020 0.000 1.021 45 K CA -0.850 55.463 56.287 0.043 0.000 0.913 45 K CB 1.001 33.487 32.500 -0.024 0.000 1.062 45 K HN -0.069 nan 8.250 nan 0.000 0.485 46 R N 0.222 120.731 120.500 0.014 0.000 2.486 46 R HA -0.067 4.273 4.340 0.000 0.000 0.303 46 R C 0.582 176.873 176.300 -0.013 0.000 0.958 46 R CA 1.779 57.883 56.100 0.007 0.000 1.077 46 R CB -0.614 29.690 30.300 0.007 0.000 0.921 46 R HN 1.055 nan 8.270 nan 0.000 0.406 47 G N 2.236 111.030 108.800 -0.010 0.000 2.254 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.225 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.225 47 G C 0.230 175.114 174.900 -0.026 0.000 1.003 47 G CA 0.096 45.184 45.100 -0.019 0.000 0.622 47 G HN 0.516 nan 8.290 nan 0.000 0.507 48 V N 0.918 120.810 119.914 -0.035 0.000 3.159 48 V HA 0.242 4.362 4.120 0.000 0.000 0.333 48 V C 1.657 177.758 176.094 0.012 0.000 1.424 48 V CA 1.024 63.308 62.300 -0.026 0.000 1.125 48 V CB 0.678 32.427 31.823 -0.124 0.000 1.075 48 V HN 0.400 nan 8.190 nan 0.000 0.482 49 Q N 1.443 121.237 119.800 -0.010 0.000 2.472 49 Q HA 0.423 4.763 4.340 0.000 0.000 0.208 49 Q C 1.356 177.319 176.000 -0.062 0.000 0.958 49 Q CA 0.834 56.618 55.803 -0.032 0.000 0.932 49 Q CB -0.111 28.634 28.738 0.012 0.000 1.007 49 Q HN 0.698 nan 8.270 nan 0.000 0.508 50 G N 0.954 109.720 108.800 -0.056 0.000 2.828 50 G HA2 -0.267 3.693 3.960 0.000 0.000 0.463 50 G HA3 -0.267 3.693 3.960 0.000 0.000 0.463 50 G C -1.174 173.637 174.900 -0.148 0.000 1.394 50 G CA -0.649 44.394 45.100 -0.095 0.000 0.862 50 G HN 0.227 nan 8.290 nan 0.000 0.540 51 K N 0.441 120.683 120.400 -0.263 0.000 2.416 51 K HA 0.286 4.606 4.320 0.000 0.000 0.283 51 K C 0.565 176.857 176.600 -0.514 0.000 1.037 51 K CA 0.218 56.215 56.287 -0.483 0.000 0.995 51 K CB 0.711 32.645 32.500 -0.942 0.000 0.938 51 K HN 0.528 nan 8.250 nan 0.000 0.475 52 Q N 2.842 122.455 119.800 -0.311 0.000 3.135 52 Q HA 0.099 4.439 4.340 0.000 0.000 0.344 52 Q C -0.048 175.905 176.000 -0.078 0.000 1.321 52 Q CA -0.322 55.382 55.803 -0.165 0.000 1.050 52 Q CB 0.110 28.817 28.738 -0.052 0.000 1.498 52 Q HN 0.578 nan 8.270 nan 0.000 0.503 53 F N 0.261 120.131 119.950 -0.133 0.000 2.186 53 F HA -0.099 4.428 4.527 0.000 0.000 0.299 53 F C 2.074 177.741 175.800 -0.221 0.000 1.090 53 F CA 1.023 58.901 58.000 -0.204 0.000 1.307 53 F CB -0.116 38.713 39.000 -0.285 0.000 1.019 53 F HN 0.270 nan 8.300 nan 0.000 0.489 54 R N -0.166 120.305 120.500 -0.047 0.000 2.073 54 R HA -0.125 4.215 4.340 0.000 0.000 0.234 54 R C 2.406 178.675 176.300 -0.052 0.000 1.134 54 R CA 1.747 57.790 56.100 -0.094 0.000 0.952 54 R CB -0.687 29.514 30.300 -0.165 0.000 0.850 54 R HN 0.133 nan 8.270 nan 0.000 0.433 55 S N -0.065 115.614 115.700 -0.036 0.000 2.356 55 S HA -0.154 4.316 4.470 0.000 0.000 0.223 55 S C 1.966 176.552 174.600 -0.023 0.000 1.032 55 S CA 1.823 60.013 58.200 -0.017 0.000 1.005 55 S CB -0.399 62.801 63.200 0.001 0.000 0.867 55 S HN 0.375 nan 8.310 nan 0.000 0.449 56 T N 2.647 117.185 114.554 -0.027 0.000 2.624 56 T HA -0.115 4.235 4.350 0.000 0.000 0.268 56 T C 1.740 176.390 174.700 -0.083 0.000 1.041 56 T CA 1.548 63.608 62.100 -0.067 0.000 1.159 56 T CB -0.544 68.253 68.868 -0.119 0.000 0.863 56 T HN 0.283 nan 8.240 nan 0.000 0.434 57 I N 0.403 120.930 120.570 -0.071 0.000 2.264 57 I HA -0.144 4.026 4.170 0.000 0.000 0.248 57 I C 2.242 178.340 176.117 -0.031 0.000 1.111 57 I CA 1.124 62.401 61.300 -0.038 0.000 1.382 57 I CB -0.287 37.714 38.000 0.001 0.000 1.060 57 I HN 0.213 nan 8.210 nan 0.000 0.418 58 L N -0.256 120.950 121.223 -0.028 0.000 2.056 58 L HA -0.199 4.141 4.340 0.000 0.000 0.207 58 L C 2.450 179.303 176.870 -0.029 0.000 1.078 58 L CA 1.271 56.098 54.840 -0.023 0.000 0.749 58 L CB -0.479 41.570 42.059 -0.016 0.000 0.901 58 L HN 0.248 nan 8.230 nan 0.000 0.433 59 L N -0.666 120.539 121.223 -0.030 0.000 2.056 59 L HA -0.216 4.124 4.340 0.000 0.000 0.207 59 L C 2.482 179.329 176.870 -0.040 0.000 1.078 59 L CA 1.094 55.917 54.840 -0.028 0.000 0.749 59 L CB -0.508 41.539 42.059 -0.021 0.000 0.901 59 L HN 0.236 nan 8.230 nan 0.000 0.433 60 L N -1.121 120.069 121.223 -0.055 0.000 2.093 60 L HA -0.213 4.127 4.340 0.000 0.000 0.208 60 L C 2.619 179.435 176.870 -0.091 0.000 1.085 60 L CA 0.943 55.741 54.840 -0.071 0.000 0.755 60 L CB -0.332 41.674 42.059 -0.087 0.000 0.904 60 L HN 0.304 nan 8.230 nan 0.000 0.435 61 M N 0.028 119.569 119.600 -0.098 0.000 2.132 61 M HA -0.112 4.368 4.480 0.000 0.000 0.263 61 M C 2.346 178.603 176.300 -0.071 0.000 1.065 61 M CA 1.969 57.201 55.300 -0.113 0.000 1.122 61 M CB -0.500 32.045 32.600 -0.091 0.000 1.365 61 M HN 0.170 nan 8.290 nan 0.000 0.411 62 A N -0.938 121.854 122.820 -0.047 0.000 1.903 62 A HA -0.236 4.084 4.320 0.000 0.000 0.219 62 A C 2.212 179.777 177.584 -0.033 0.000 1.191 62 A CA 2.679 54.697 52.037 -0.031 0.000 0.638 62 A CB -1.554 17.433 19.000 -0.023 0.000 0.823 62 A HN 0.605 nan 8.150 nan 0.000 0.451 63 T N -0.023 114.508 114.554 -0.038 0.000 2.812 63 T HA 0.120 4.471 4.350 0.000 0.000 0.264 63 T C 2.247 176.923 174.700 -0.040 0.000 1.042 63 T CA 1.331 63.411 62.100 -0.033 0.000 1.140 63 T CB -0.487 68.363 68.868 -0.030 0.000 0.870 63 T HN 0.628 nan 8.240 nan 0.000 0.445 64 A N 1.239 124.023 122.820 -0.060 0.000 1.917 64 A HA 0.033 4.353 4.320 0.000 0.000 0.219 64 A C 0.935 178.486 177.584 -0.055 0.000 1.182 64 A CA 1.068 53.062 52.037 -0.072 0.000 0.633 64 A CB -0.842 18.085 19.000 -0.122 0.000 0.819 64 A HN 0.415 nan 8.150 nan 0.000 0.448 65 L N 0.611 121.805 121.223 -0.048 0.000 2.331 65 L HA 0.290 4.630 4.340 0.000 0.000 0.278 65 L C 0.508 177.365 176.870 -0.022 0.000 1.106 65 L CA -0.146 54.676 54.840 -0.030 0.000 0.824 65 L CB 0.095 42.140 42.059 -0.023 0.000 1.142 65 L HN 0.415 nan 8.230 nan 0.000 0.443 84 E N 2.442 122.639 120.200 -0.004 0.000 2.401 84 E HA -0.045 4.305 4.350 0.000 0.000 0.199 84 E C 1.905 178.502 176.600 -0.005 0.000 1.023 84 E CA 1.280 57.678 56.400 -0.005 0.000 0.859 84 E CB -0.506 29.191 29.700 -0.005 0.000 0.780 84 E HN 0.771 nan 8.360 nan 0.000 0.523 85 L N -1.068 120.152 121.223 -0.005 0.000 2.240 85 L HA 0.160 4.500 4.340 0.000 0.000 0.211 85 L C 2.323 179.190 176.870 -0.006 0.000 1.106 85 L CA 1.178 56.015 54.840 -0.005 0.000 0.793 85 L CB -0.305 41.751 42.059 -0.005 0.000 0.927 85 L HN -0.189 nan 8.230 nan 0.000 0.446 86 R N 0.327 120.823 120.500 -0.006 0.000 2.092 86 R HA -0.088 4.252 4.340 0.000 0.000 0.231 86 R C 2.378 178.675 176.300 -0.006 0.000 1.119 86 R CA 1.668 57.765 56.100 -0.006 0.000 0.970 86 R CB -0.794 29.503 30.300 -0.005 0.000 0.864 86 R HN 0.473 nan 8.270 nan 0.000 0.440 87 V N 0.186 120.097 119.914 -0.005 0.000 2.515 87 V HA -0.178 3.942 4.120 0.000 0.000 0.250 87 V C 1.879 177.969 176.094 -0.007 0.000 1.058 87 V CA 1.653 63.949 62.300 -0.006 0.000 1.064 87 V CB -0.268 31.552 31.823 -0.006 0.000 0.675 87 V HN 0.289 nan 8.190 nan 0.000 0.461 88 R N -0.474 120.022 120.500 -0.007 0.000 2.075 88 R HA -0.128 4.212 4.340 0.000 0.000 0.232 88 R C 2.526 178.822 176.300 -0.007 0.000 1.126 88 R CA 2.187 58.282 56.100 -0.008 0.000 0.963 88 R CB -0.381 29.915 30.300 -0.007 0.000 0.858 88 R HN 0.634 nan 8.270 nan 0.000 0.435 89 Q N -0.038 119.759 119.800 -0.006 0.000 2.084 89 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 89 Q C 2.135 178.131 176.000 -0.005 0.000 0.978 89 Q CA 1.259 57.059 55.803 -0.006 0.000 0.844 89 Q CB -0.048 28.686 28.738 -0.007 0.000 0.898 89 Q HN 0.262 nan 8.270 nan 0.000 0.426 90 R N -0.034 120.463 120.500 -0.005 0.000 2.117 90 R HA -0.151 4.189 4.340 0.000 0.000 0.243 90 R C 2.358 178.656 176.300 -0.004 0.000 1.143 90 R CA 1.194 57.292 56.100 -0.003 0.000 0.968 90 R CB -0.619 29.680 30.300 -0.003 0.000 0.863 90 R HN 0.365 nan 8.270 nan 0.000 0.444 91 G N 1.810 110.605 108.800 -0.008 0.000 2.476 91 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 91 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 91 G C 1.381 176.275 174.900 -0.009 0.000 1.164 91 G CA 0.780 45.873 45.100 -0.012 0.000 0.768 91 G HN 0.118 nan 8.290 nan 0.000 0.560 92 I N 1.870 122.437 120.570 -0.006 0.000 2.208 92 I HA -0.202 3.968 4.170 0.000 0.000 0.245 92 I C 3.256 179.374 176.117 0.001 0.000 1.097 92 I CA 1.420 62.718 61.300 -0.003 0.000 1.363 92 I CB -1.390 36.610 38.000 -0.000 0.000 1.051 92 I HN 0.281 nan 8.210 nan 0.000 0.413 93 A N 0.579 123.401 122.820 0.002 0.000 1.933 93 A HA -0.202 4.118 4.320 0.000 0.000 0.218 93 A C 2.262 179.862 177.584 0.025 0.000 1.175 93 A CA 1.588 53.630 52.037 0.008 0.000 0.628 93 A CB -0.537 18.467 19.000 0.006 0.000 0.814 93 A HN 0.461 nan 8.150 nan 0.000 0.444 94 E N -0.237 119.975 120.200 0.020 0.000 2.047 94 E HA -0.114 4.236 4.350 0.000 0.000 0.191 94 E C 1.850 178.466 176.600 0.027 0.000 0.987 94 E CA 1.259 57.674 56.400 0.025 0.000 0.799 94 E CB -0.286 29.410 29.700 -0.006 0.000 0.752 94 E HN 0.672 nan 8.360 nan 0.000 0.449 95 I N 0.907 121.480 120.570 0.005 0.000 2.127 95 I HA -0.316 3.854 4.170 0.000 0.000 0.241 95 I C 2.380 178.511 176.117 0.023 0.000 1.075 95 I CA 1.361 62.660 61.300 -0.001 0.000 1.334 95 I CB -0.474 37.517 38.000 -0.016 0.000 1.040 95 I HN 0.133 nan 8.210 nan 0.000 0.405 96 T N -0.265 114.303 114.554 0.023 0.000 2.665 96 T HA -0.263 4.088 4.350 0.000 0.000 0.268 96 T C 1.833 176.579 174.700 0.076 0.000 1.035 96 T CA 1.789 63.906 62.100 0.028 0.000 1.151 96 T CB -0.262 68.607 68.868 0.002 0.000 0.862 96 T HN 0.256 nan 8.240 nan 0.000 0.438 97 E N 0.502 120.765 120.200 0.105 0.000 2.072 97 E HA 0.033 4.383 4.350 0.000 0.000 0.191 97 E C 2.180 178.941 176.600 0.268 0.000 0.985 97 E CA 0.959 57.474 56.400 0.190 0.000 0.801 97 E CB -0.292 29.535 29.700 0.212 0.000 0.750 97 E HN 0.458 nan 8.360 nan 0.000 0.452 98 M N -0.405 119.340 119.600 0.242 0.000 2.065 98 M HA -0.193 4.287 4.480 0.000 0.000 0.259 98 M C 2.121 178.506 176.300 0.142 0.000 1.069 98 M CA 1.501 56.948 55.300 0.244 0.000 1.110 98 M CB -0.349 32.296 32.600 0.074 0.000 1.328 98 M HN 0.154 nan 8.290 nan 0.000 0.405 99 I N -1.014 119.601 120.570 0.075 0.000 2.151 99 I HA -0.381 3.789 4.170 0.000 0.000 0.243 99 I C 2.520 178.664 176.117 0.045 0.000 1.080 99 I CA 1.706 63.025 61.300 0.031 0.000 1.339 99 I CB -0.718 37.289 38.000 0.013 0.000 1.039 99 I HN 0.363 nan 8.210 nan 0.000 0.409 100 H N 0.966 120.024 119.070 -0.020 0.000 2.265 100 H HA -0.181 4.375 4.556 0.000 0.000 0.295 100 H C 2.133 177.416 175.328 -0.076 0.000 1.084 100 H CA 2.378 58.394 56.048 -0.053 0.000 1.261 100 H CB -0.507 29.218 29.762 -0.061 0.000 1.360 100 H HN 0.066 nan 8.280 nan 0.000 0.487 101 V N 0.935 120.712 119.914 -0.229 0.000 2.407 101 V HA -0.257 3.863 4.120 0.000 0.000 0.248 101 V C 2.798 178.793 176.094 -0.165 0.000 1.055 101 V CA 1.582 63.688 62.300 -0.323 0.000 1.049 101 V CB -1.404 30.273 31.823 -0.243 0.000 0.662 101 V HN 0.712 nan 8.190 nan 0.000 0.455 102 A N 0.995 123.779 122.820 -0.059 0.000 1.883 102 A HA -0.250 4.070 4.320 0.000 0.000 0.217 102 A C 2.538 180.019 177.584 -0.172 0.000 1.186 102 A CA 2.547 54.533 52.037 -0.084 0.000 0.624 102 A CB -0.897 18.043 19.000 -0.099 0.000 0.822 102 A HN 0.670 nan 8.150 nan 0.000 0.444 103 S N 0.589 116.191 115.700 -0.164 0.000 2.370 103 S HA -0.176 4.294 4.470 0.000 0.000 0.226 103 S C 1.856 176.394 174.600 -0.102 0.000 1.033 103 S CA 1.615 59.741 58.200 -0.123 0.000 1.011 103 S CB -0.903 62.251 63.200 -0.076 0.000 0.852 103 S HN 0.475 nan 8.310 nan 0.000 0.457 104 L N 0.927 122.019 121.223 -0.219 0.000 2.012 104 L HA -0.099 4.241 4.340 0.000 0.000 0.210 104 L C 2.700 179.504 176.870 -0.110 0.000 1.073 104 L CA 1.284 55.979 54.840 -0.242 0.000 0.748 104 L CB -0.858 40.904 42.059 -0.495 0.000 0.891 104 L HN 0.281 nan 8.230 nan 0.000 0.431 105 L N -0.954 120.246 121.223 -0.038 0.000 1.989 105 L HA -0.289 4.052 4.340 0.000 0.000 0.211 105 L C 2.698 179.673 176.870 0.175 0.000 1.071 105 L CA 1.562 56.475 54.840 0.122 0.000 0.749 105 L CB -0.776 41.408 42.059 0.208 0.000 0.890 105 L HN 0.352 nan 8.230 nan 0.000 0.431 106 H N -1.408 117.660 119.070 -0.003 0.000 2.389 106 H HA -0.194 4.363 4.556 0.000 0.000 0.299 106 H C 1.865 177.191 175.328 -0.005 0.000 1.081 106 H CA 1.215 57.264 56.048 0.002 0.000 1.345 106 H CB 0.137 29.902 29.762 0.004 0.000 1.393 106 H HN 0.359 nan 8.280 nan 0.000 0.520 107 D N 0.655 121.119 120.400 0.107 0.000 2.123 107 D HA -0.144 4.496 4.640 0.000 0.000 0.196 107 D C 1.579 177.898 176.300 0.032 0.000 0.992 107 D CA 1.209 55.236 54.000 0.046 0.000 0.833 107 D CB -0.198 40.603 40.800 0.001 0.000 0.954 107 D HN 0.260 nan 8.370 nan 0.000 0.455 108 D N -0.721 119.696 120.400 0.028 0.000 2.224 108 D HA -0.071 4.569 4.640 0.000 0.000 0.205 108 D C 2.216 178.533 176.300 0.028 0.000 0.965 108 D CA 0.316 54.335 54.000 0.031 0.000 0.852 108 D CB 0.089 40.918 40.800 0.049 0.000 0.947 108 D HN 0.182 nan 8.370 nan 0.000 0.494 109 V N 0.974 120.898 119.914 0.017 0.000 2.379 109 V HA -0.121 3.999 4.120 0.000 0.000 0.245 109 V C 1.533 177.626 176.094 -0.001 0.000 1.044 109 V CA 0.922 63.218 62.300 -0.007 0.000 1.036 109 V CB -0.394 31.400 31.823 -0.049 0.000 0.664 109 V HN 0.060 nan 8.190 nan 0.000 0.453 110 L N -0.117 121.111 121.223 0.008 0.000 2.482 110 L HA 0.309 4.649 4.340 0.000 0.000 0.242 110 L C 1.150 178.038 176.870 0.030 0.000 1.210 110 L CA -0.205 54.646 54.840 0.019 0.000 0.819 110 L CB -0.252 41.824 42.059 0.028 0.000 1.203 110 L HN 0.146 nan 8.230 nan 0.000 0.495 111 D N -0.921 119.502 120.400 0.039 0.000 3.041 111 D HA -0.262 4.378 4.640 0.000 0.000 0.214 111 D C 0.345 176.676 176.300 0.050 0.000 1.153 111 D CA 1.495 55.526 54.000 0.050 0.000 0.972 111 D CB -1.341 39.487 40.800 0.046 0.000 1.126 111 D HN 0.772 nan 8.370 nan 0.000 0.400 112 D N -0.977 119.444 120.400 0.036 0.000 2.730 112 D HA -0.219 4.421 4.640 0.000 0.000 0.227 112 D C 0.300 176.623 176.300 0.039 0.000 1.196 112 D CA 1.183 55.202 54.000 0.031 0.000 0.620 112 D CB -0.951 39.864 40.800 0.026 0.000 1.012 112 D HN 0.647 nan 8.370 nan 0.000 0.411 113 A N 0.602 123.447 122.820 0.043 0.000 2.346 113 A HA 0.416 4.736 4.320 0.000 0.000 0.252 113 A C 1.130 178.743 177.584 0.049 0.000 1.089 113 A CA 0.322 52.390 52.037 0.052 0.000 0.797 113 A CB 0.498 19.530 19.000 0.053 0.000 1.047 113 A HN 0.352 nan 8.150 nan 0.000 0.494 114 D N -1.876 118.557 120.400 0.055 0.000 2.500 114 D HA 0.215 4.855 4.640 0.000 0.000 0.218 114 D C 0.081 176.423 176.300 0.071 0.000 1.140 114 D CA 0.212 54.244 54.000 0.053 0.000 0.830 114 D CB 0.512 41.337 40.800 0.041 0.000 1.055 114 D HN 0.316 nan 8.370 nan 0.000 0.512 115 T N 0.032 114.633 114.554 0.079 0.000 2.886 115 T HA 0.623 4.973 4.350 0.000 0.000 0.292 115 T C -1.526 173.238 174.700 0.107 0.000 1.012 115 T CA -0.706 61.449 62.100 0.092 0.000 0.982 115 T CB 1.907 70.817 68.868 0.069 0.000 1.018 115 T HN 0.068 nan 8.240 nan 0.000 0.451 116 R N 2.021 122.618 120.500 0.161 0.000 2.584 116 R HA 0.529 4.870 4.340 0.000 0.000 0.276 116 R C -0.478 175.937 176.300 0.190 0.000 1.046 116 R CA -0.611 55.582 56.100 0.154 0.000 0.906 116 R CB 0.778 31.191 30.300 0.189 0.000 1.215 116 R HN 0.708 nan 8.270 nan 0.000 0.449 117 R N 2.824 123.381 120.500 0.095 0.000 3.333 117 R HA -0.210 4.130 4.340 0.000 0.000 0.256 117 R C 0.520 176.865 176.300 0.075 0.000 1.010 117 R CA 0.929 57.078 56.100 0.082 0.000 0.680 117 R CB -1.787 28.589 30.300 0.127 0.000 1.102 117 R HN 1.156 nan 8.270 nan 0.000 0.440 118 G N -1.382 107.454 108.800 0.060 0.000 2.180 118 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 118 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 118 G C 0.059 174.989 174.900 0.050 0.000 0.989 118 G CA 0.326 45.453 45.100 0.045 0.000 0.692 118 G HN 0.464 nan 8.290 nan 0.000 0.526 119 V N -0.742 119.221 119.914 0.082 0.000 3.078 119 V HA 0.833 4.953 4.120 0.000 0.000 0.311 119 V C 1.055 177.231 176.094 0.136 0.000 1.138 119 V CA -0.017 62.332 62.300 0.081 0.000 1.007 119 V CB 1.904 33.740 31.823 0.023 0.000 1.045 119 V HN 1.145 nan 8.190 nan 0.000 0.432 120 G N 2.743 111.621 108.800 0.129 0.000 2.224 120 G HA2 0.247 4.207 3.960 0.000 0.000 0.239 120 G HA3 0.247 4.207 3.960 0.000 0.000 0.239 120 G C 0.369 175.393 174.900 0.207 0.000 1.240 120 G CA 0.676 45.859 45.100 0.137 0.000 0.896 120 G HN 1.282 nan 8.290 nan 0.000 0.496 121 S N 2.102 117.902 115.700 0.167 0.000 2.603 121 S HA 0.171 4.642 4.470 0.000 0.000 0.268 121 S C 1.378 175.999 174.600 0.035 0.000 1.317 121 S CA -0.725 57.603 58.200 0.214 0.000 1.012 121 S CB 1.437 64.734 63.200 0.162 0.000 0.926 121 S HN 0.484 nan 8.310 nan 0.000 0.539 122 L N 2.007 123.232 121.223 0.003 0.000 2.141 122 L HA -0.057 4.283 4.340 0.000 0.000 0.209 122 L C 2.229 179.019 176.870 -0.133 0.000 1.094 122 L CA 2.149 56.840 54.840 -0.249 0.000 0.763 122 L CB -1.131 40.802 42.059 -0.210 0.000 0.908 122 L HN 0.978 nan 8.230 nan 0.000 0.437 123 N N -2.169 116.510 118.700 -0.036 0.000 2.289 123 N HA -0.173 4.567 4.740 0.000 0.000 0.184 123 N C 1.466 176.955 175.510 -0.035 0.000 1.016 123 N CA 1.346 54.378 53.050 -0.030 0.000 0.872 123 N CB -0.414 38.070 38.487 -0.004 0.000 0.973 123 N HN 0.191 nan 8.380 nan 0.000 0.433 124 V N 0.040 119.935 119.914 -0.030 0.000 2.379 124 V HA -0.077 4.043 4.120 0.000 0.000 0.243 124 V C 2.347 178.410 176.094 -0.052 0.000 1.035 124 V CA 0.800 63.084 62.300 -0.026 0.000 1.035 124 V CB -0.091 31.732 31.823 -0.000 0.000 0.673 124 V HN 0.217 nan 8.190 nan 0.000 0.457 125 V N -0.454 119.404 119.914 -0.093 0.000 2.244 125 V HA -0.245 3.875 4.120 0.000 0.000 0.244 125 V C 2.131 178.146 176.094 -0.131 0.000 1.042 125 V CA 2.344 64.572 62.300 -0.121 0.000 1.006 125 V CB -0.430 31.267 31.823 -0.208 0.000 0.641 125 V HN 0.425 nan 8.190 nan 0.000 0.446 126 M N -1.391 118.103 119.600 -0.177 0.000 2.367 126 M HA 0.400 4.880 4.480 0.000 0.000 0.256 126 M C 0.862 177.106 176.300 -0.093 0.000 1.091 126 M CA 0.844 56.059 55.300 -0.142 0.000 1.049 126 M CB 0.967 33.454 32.600 -0.188 0.000 1.406 126 M HN 0.555 nan 8.290 nan 0.000 0.498 127 G N 0.930 109.681 108.800 -0.082 0.000 2.555 127 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 127 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 127 G C -0.185 174.684 174.900 -0.051 0.000 1.275 127 G CA -0.620 44.447 45.100 -0.056 0.000 0.871 127 G HN 0.220 nan 8.290 nan 0.000 0.603 128 N N -0.031 118.644 118.700 -0.042 0.000 2.084 128 N HA -0.085 4.655 4.740 0.000 0.000 0.190 128 N C 2.198 177.679 175.510 -0.049 0.000 1.030 128 N CA 1.473 54.496 53.050 -0.044 0.000 0.849 128 N CB -0.175 38.287 38.487 -0.041 0.000 1.012 128 N HN 0.603 nan 8.380 nan 0.000 0.423 129 K N 0.380 120.755 120.400 -0.042 0.000 2.009 129 K HA -0.057 4.263 4.320 0.000 0.000 0.210 129 K C 1.930 178.512 176.600 -0.029 0.000 1.049 129 K CA 1.032 57.298 56.287 -0.036 0.000 0.929 129 K CB -0.047 32.435 32.500 -0.030 0.000 0.714 129 K HN 0.068 nan 8.250 nan 0.000 0.440 130 M N 0.631 120.211 119.600 -0.034 0.000 2.213 130 M HA -0.109 4.371 4.480 0.000 0.000 0.263 130 M C 2.136 178.432 176.300 -0.007 0.000 1.062 130 M CA 1.461 56.742 55.300 -0.031 0.000 1.105 130 M CB -0.906 31.661 32.600 -0.056 0.000 1.385 130 M HN 0.016 nan 8.290 nan 0.000 0.417 131 S N 0.186 115.879 115.700 -0.012 0.000 2.356 131 S HA -0.078 4.392 4.470 0.000 0.000 0.223 131 S C 2.131 176.779 174.600 0.081 0.000 1.032 131 S CA 1.326 59.545 58.200 0.032 0.000 1.005 131 S CB -0.523 62.685 63.200 0.014 0.000 0.867 131 S HN 0.310 nan 8.310 nan 0.000 0.449 132 V N 2.382 122.290 119.914 -0.010 0.000 2.358 132 V HA -0.087 4.033 4.120 0.000 0.000 0.246 132 V C 2.197 178.367 176.094 0.128 0.000 1.047 132 V CA 1.296 63.544 62.300 -0.087 0.000 1.035 132 V CB -0.846 30.836 31.823 -0.234 0.000 0.658 132 V HN 0.409 nan 8.190 nan 0.000 0.452 133 L N 0.257 121.530 121.223 0.083 0.000 2.083 133 L HA -0.135 4.205 4.340 0.000 0.000 0.209 133 L C 2.748 179.723 176.870 0.174 0.000 1.083 133 L CA 1.510 56.416 54.840 0.110 0.000 0.752 133 L CB -0.847 41.240 42.059 0.047 0.000 0.899 133 L HN 0.372 nan 8.230 nan 0.000 0.433 134 A N 0.440 123.358 122.820 0.163 0.000 1.933 134 A HA -0.093 4.227 4.320 0.000 0.000 0.218 134 A C 2.405 180.168 177.584 0.299 0.000 1.175 134 A CA 1.645 53.815 52.037 0.221 0.000 0.628 134 A CB -1.078 18.026 19.000 0.175 0.000 0.814 134 A HN 0.433 nan 8.150 nan 0.000 0.444 135 G N -0.068 108.902 108.800 0.283 0.000 2.404 135 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 135 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 135 G C 1.106 176.066 174.900 0.100 0.000 1.174 135 G CA 1.176 46.380 45.100 0.173 0.000 0.780 135 G HN 0.446 nan 8.290 nan 0.000 0.537 136 D N 0.090 120.618 120.400 0.213 0.000 2.123 136 D HA -0.119 4.521 4.640 0.000 0.000 0.196 136 D C 1.939 178.319 176.300 0.134 0.000 0.992 136 D CA 0.554 54.641 54.000 0.145 0.000 0.833 136 D CB -0.426 40.478 40.800 0.173 0.000 0.954 136 D HN 0.281 nan 8.370 nan 0.000 0.455 137 F N 1.324 121.307 119.950 0.054 0.000 2.069 137 F HA -0.152 4.375 4.527 0.000 0.000 0.298 137 F C 2.103 177.920 175.800 0.028 0.000 1.113 137 F CA 1.261 59.284 58.000 0.038 0.000 1.214 137 F CB -0.415 38.613 39.000 0.046 0.000 0.978 137 F HN -0.106 nan 8.300 nan 0.000 0.474 138 L N -0.268 120.968 121.223 0.022 0.000 2.046 138 L HA -0.241 4.099 4.340 0.000 0.000 0.208 138 L C 2.638 179.433 176.870 -0.124 0.000 1.077 138 L CA 1.219 56.013 54.840 -0.077 0.000 0.747 138 L CB -0.866 41.270 42.059 0.129 0.000 0.896 138 L HN 0.290 nan 8.230 nan 0.000 0.432 139 L N -0.106 121.071 121.223 -0.077 0.000 2.012 139 L HA -0.265 4.075 4.340 0.000 0.000 0.210 139 L C 2.911 179.715 176.870 -0.109 0.000 1.073 139 L CA 2.065 56.854 54.840 -0.084 0.000 0.748 139 L CB -0.205 41.810 42.059 -0.072 0.000 0.891 139 L HN 0.477 nan 8.230 nan 0.000 0.431 140 S N -0.904 114.716 115.700 -0.133 0.000 2.383 140 S HA -0.166 4.304 4.470 0.000 0.000 0.227 140 S C 2.034 176.510 174.600 -0.205 0.000 1.026 140 S CA 0.412 58.526 58.200 -0.143 0.000 0.981 140 S CB -0.414 62.718 63.200 -0.113 0.000 0.818 140 S HN 0.382 nan 8.310 nan 0.000 0.472 141 R N 1.754 122.048 120.500 -0.343 0.000 2.120 141 R HA 0.164 4.504 4.340 0.000 0.000 0.234 141 R C 2.633 178.819 176.300 -0.190 0.000 1.123 141 R CA 1.308 57.212 56.100 -0.326 0.000 0.975 141 R CB -1.463 28.546 30.300 -0.486 0.000 0.866 141 R HN 0.622 nan 8.270 nan 0.000 0.446 142 A N 0.282 123.010 122.820 -0.153 0.000 1.898 142 A HA -0.150 4.170 4.320 0.000 0.000 0.216 142 A C 2.601 180.138 177.584 -0.079 0.000 1.181 142 A CA 1.426 53.406 52.037 -0.095 0.000 0.620 142 A CB -0.805 18.155 19.000 -0.067 0.000 0.819 142 A HN 0.379 nan 8.150 nan 0.000 0.442 143 C N -0.912 118.339 119.300 -0.081 0.000 2.429 143 C HA 0.014 4.474 4.460 0.000 0.000 0.277 143 C C 3.014 177.966 174.990 -0.062 0.000 1.262 143 C CA 0.526 59.506 59.018 -0.064 0.000 1.733 143 C CB -1.642 26.062 27.740 -0.059 0.000 2.010 143 C HN 0.705 nan 8.230 nan 0.000 0.483 144 G N 0.591 109.344 108.800 -0.078 0.000 2.476 144 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 144 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 144 G C 1.865 176.729 174.900 -0.060 0.000 1.164 144 G CA 1.283 46.340 45.100 -0.071 0.000 0.768 144 G HN 0.636 nan 8.290 nan 0.000 0.560 145 A N 0.161 122.940 122.820 -0.068 0.000 1.929 145 A HA 0.212 4.532 4.320 0.000 0.000 0.216 145 A C 2.453 180.012 177.584 -0.041 0.000 1.176 145 A CA 1.120 53.124 52.037 -0.054 0.000 0.628 145 A CB -0.318 18.646 19.000 -0.060 0.000 0.816 145 A HN 0.358 nan 8.150 nan 0.000 0.444 146 L N -0.710 120.488 121.223 -0.041 0.000 2.046 146 L HA -0.211 4.130 4.340 0.000 0.000 0.208 146 L C 3.111 179.964 176.870 -0.029 0.000 1.077 146 L CA 1.116 55.937 54.840 -0.032 0.000 0.747 146 L CB -0.493 41.546 42.059 -0.034 0.000 0.896 146 L HN 0.438 nan 8.230 nan 0.000 0.432 147 A N -0.072 122.729 122.820 -0.032 0.000 1.902 147 A HA -0.194 4.126 4.320 0.000 0.000 0.217 147 A C 2.486 180.055 177.584 -0.024 0.000 1.181 147 A CA 1.746 53.767 52.037 -0.027 0.000 0.623 147 A CB -0.770 18.213 19.000 -0.029 0.000 0.818 147 A HN 0.411 nan 8.150 nan 0.000 0.443 148 A N -0.464 122.340 122.820 -0.027 0.000 2.019 148 A HA 0.021 4.341 4.320 0.000 0.000 0.219 148 A C 2.023 179.595 177.584 -0.019 0.000 1.164 148 A CA 1.330 53.353 52.037 -0.023 0.000 0.644 148 A CB -0.556 18.429 19.000 -0.026 0.000 0.805 148 A HN 0.489 nan 8.150 nan 0.000 0.449 149 L N -1.455 119.757 121.223 -0.020 0.000 2.376 149 L HA -0.065 4.276 4.340 0.000 0.000 0.219 149 L C 0.673 177.535 176.870 -0.014 0.000 1.133 149 L CA 0.818 55.648 54.840 -0.016 0.000 0.816 149 L CB -0.287 41.763 42.059 -0.015 0.000 0.933 149 L HN 0.365 nan 8.230 nan 0.000 0.449 150 K N 0.113 120.504 120.400 -0.015 0.000 3.088 150 K HA -0.217 4.103 4.320 0.000 0.000 0.273 150 K C 0.003 176.596 176.600 -0.011 0.000 1.111 150 K CA 0.483 56.762 56.287 -0.013 0.000 0.803 150 K CB -1.822 30.671 32.500 -0.011 0.000 1.226 150 K HN 0.328 nan 8.250 nan 0.000 0.485 151 N N 1.000 119.693 118.700 -0.012 0.000 2.443 151 N HA 0.102 4.842 4.740 0.000 0.000 0.269 151 N C 0.887 176.390 175.510 -0.011 0.000 0.985 151 N CA 0.353 53.397 53.050 -0.010 0.000 0.921 151 N CB 1.477 39.959 38.487 -0.008 0.000 1.195 151 N HN 0.168 nan 8.380 nan 0.000 0.492 152 T N 0.192 114.739 114.554 -0.012 0.000 2.867 152 T HA -0.070 4.280 4.350 0.000 0.000 0.268 152 T C 1.270 175.962 174.700 -0.014 0.000 1.057 152 T CA 0.968 63.059 62.100 -0.013 0.000 1.136 152 T CB 0.015 68.875 68.868 -0.013 0.000 0.874 152 T HN 0.586 nan 8.240 nan 0.000 0.466 153 E N 0.365 120.559 120.200 -0.011 0.000 2.152 153 E HA -0.050 4.300 4.350 0.000 0.000 0.192 153 E C 2.103 178.699 176.600 -0.007 0.000 0.983 153 E CA 0.615 57.009 56.400 -0.011 0.000 0.818 153 E CB -0.017 29.678 29.700 -0.009 0.000 0.758 153 E HN 0.393 nan 8.360 nan 0.000 0.467 154 V N 0.359 120.270 119.914 -0.005 0.000 2.427 154 V HA -0.208 3.912 4.120 0.000 0.000 0.248 154 V C 2.296 178.384 176.094 -0.010 0.000 1.051 154 V CA 1.108 63.407 62.300 -0.003 0.000 1.048 154 V CB -0.041 31.781 31.823 -0.003 0.000 0.666 154 V HN 0.176 nan 8.190 nan 0.000 0.456 155 V N 0.576 120.480 119.914 -0.016 0.000 2.295 155 V HA -0.269 3.852 4.120 0.000 0.000 0.246 155 V C 2.730 178.807 176.094 -0.027 0.000 1.049 155 V CA 2.103 64.389 62.300 -0.023 0.000 1.024 155 V CB -1.298 30.511 31.823 -0.024 0.000 0.648 155 V HN 0.552 nan 8.190 nan 0.000 0.447 156 A N -0.366 122.439 122.820 -0.025 0.000 1.933 156 A HA -0.138 4.182 4.320 0.000 0.000 0.218 156 A C 2.253 179.817 177.584 -0.033 0.000 1.175 156 A CA 1.745 53.763 52.037 -0.031 0.000 0.628 156 A CB -0.526 18.458 19.000 -0.026 0.000 0.814 156 A HN 0.505 nan 8.150 nan 0.000 0.444 157 L N -1.374 119.840 121.223 -0.015 0.000 2.056 157 L HA -0.153 4.188 4.340 0.000 0.000 0.207 157 L C 2.361 179.225 176.870 -0.010 0.000 1.078 157 L CA 0.963 55.805 54.840 0.005 0.000 0.749 157 L CB -0.396 41.683 42.059 0.034 0.000 0.901 157 L HN 0.319 nan 8.230 nan 0.000 0.433 158 L N -0.705 120.506 121.223 -0.019 0.000 2.313 158 L HA -0.030 4.310 4.340 0.000 0.000 0.214 158 L C 2.616 179.451 176.870 -0.059 0.000 1.119 158 L CA 1.184 56.005 54.840 -0.032 0.000 0.809 158 L CB -0.714 41.331 42.059 -0.024 0.000 0.933 158 L HN 0.124 nan 8.230 nan 0.000 0.449 159 A N -0.841 121.939 122.820 -0.066 0.000 1.873 159 A HA -0.184 4.136 4.320 0.000 0.000 0.215 159 A C 2.363 179.865 177.584 -0.137 0.000 1.186 159 A CA 2.200 54.187 52.037 -0.083 0.000 0.616 159 A CB -0.987 17.972 19.000 -0.068 0.000 0.823 159 A HN 0.379 nan 8.150 nan 0.000 0.442 160 T N 0.767 115.218 114.554 -0.170 0.000 2.635 160 T HA -0.175 4.175 4.350 0.000 0.000 0.267 160 T C 2.207 176.628 174.700 -0.464 0.000 1.040 160 T CA 2.013 63.907 62.100 -0.344 0.000 1.156 160 T CB -0.655 68.051 68.868 -0.269 0.000 0.863 160 T HN 0.644 nan 8.240 nan 0.000 0.430 161 A N 0.874 123.559 122.820 -0.226 0.000 1.917 161 A HA -0.118 4.202 4.320 0.000 0.000 0.219 161 A C 2.621 180.144 177.584 -0.101 0.000 1.182 161 A CA 1.840 53.802 52.037 -0.124 0.000 0.633 161 A CB -1.107 17.861 19.000 -0.053 0.000 0.819 161 A HN 0.389 nan 8.150 nan 0.000 0.448 162 V N -0.206 119.645 119.914 -0.106 0.000 2.453 162 V HA -0.225 3.895 4.120 0.000 0.000 0.247 162 V C 2.355 178.402 176.094 -0.078 0.000 1.048 162 V CA 2.081 64.335 62.300 -0.076 0.000 1.049 162 V CB -0.815 30.967 31.823 -0.070 0.000 0.672 162 V HN 0.629 nan 8.190 nan 0.000 0.457 163 E N -0.585 119.541 120.200 -0.124 0.000 2.118 163 E HA -0.236 4.114 4.350 0.000 0.000 0.195 163 E C 2.100 178.668 176.600 -0.054 0.000 0.992 163 E CA 1.627 57.961 56.400 -0.110 0.000 0.804 163 E CB -0.209 29.399 29.700 -0.153 0.000 0.741 163 E HN 0.755 nan 8.360 nan 0.000 0.458 164 H N 0.197 119.173 119.070 -0.156 0.000 2.363 164 H HA -0.035 4.521 4.556 0.000 0.000 0.301 164 H C 2.349 177.608 175.328 -0.115 0.000 1.074 164 H CA 0.497 56.414 56.048 -0.218 0.000 1.354 164 H CB 0.115 29.795 29.762 -0.135 0.000 1.397 164 H HN 0.068 nan 8.280 nan 0.000 0.516 165 L N 0.221 121.474 121.223 0.050 0.000 2.013 165 L HA -0.220 4.121 4.340 0.000 0.000 0.212 165 L C 2.427 179.306 176.870 0.015 0.000 1.073 165 L CA 0.976 55.828 54.840 0.020 0.000 0.753 165 L CB -0.321 41.737 42.059 -0.002 0.000 0.890 165 L HN 0.163 nan 8.230 nan 0.000 0.432 166 V N -1.046 118.868 119.914 0.000 0.000 2.453 166 V HA -0.232 3.888 4.120 0.000 0.000 0.247 166 V C 2.493 178.588 176.094 0.003 0.000 1.048 166 V CA 2.156 64.459 62.300 0.005 0.000 1.049 166 V CB -0.609 31.213 31.823 -0.002 0.000 0.672 166 V HN 0.477 nan 8.190 nan 0.000 0.457 167 T N 0.469 115.004 114.554 -0.032 0.000 2.746 167 T HA -0.116 4.235 4.350 0.000 0.000 0.267 167 T C 1.921 176.641 174.700 0.034 0.000 1.039 167 T CA 1.608 63.677 62.100 -0.051 0.000 1.142 167 T CB -0.609 68.113 68.868 -0.243 0.000 0.866 167 T HN 0.607 nan 8.240 nan 0.000 0.444 168 G N 0.950 109.792 108.800 0.070 0.000 2.402 168 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 168 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 168 G C 1.487 176.425 174.900 0.063 0.000 1.162 168 G CA 0.986 46.147 45.100 0.102 0.000 0.777 168 G HN 0.486 nan 8.290 nan 0.000 0.539 169 E N 0.312 120.543 120.200 0.051 0.000 2.150 169 E HA -0.054 4.296 4.350 0.000 0.000 0.193 169 E C 2.533 179.171 176.600 0.063 0.000 0.985 169 E CA 1.511 57.943 56.400 0.053 0.000 0.814 169 E CB -0.408 29.320 29.700 0.047 0.000 0.752 169 E HN 0.314 nan 8.360 nan 0.000 0.466 170 T N 0.229 114.819 114.554 0.060 0.000 2.777 170 T HA -0.087 4.263 4.350 0.000 0.000 0.266 170 T C 1.797 176.554 174.700 0.096 0.000 1.040 170 T CA 1.439 63.578 62.100 0.065 0.000 1.141 170 T CB -0.183 68.714 68.868 0.049 0.000 0.868 170 T HN 0.191 nan 8.240 nan 0.000 0.444 171 M N 0.780 120.445 119.600 0.109 0.000 2.149 171 M HA -0.122 4.359 4.480 0.000 0.000 0.261 171 M C 2.389 178.848 176.300 0.264 0.000 1.064 171 M CA 1.534 56.945 55.300 0.185 0.000 1.102 171 M CB -0.331 32.290 32.600 0.036 0.000 1.369 171 M HN 0.227 nan 8.290 nan 0.000 0.408 172 E N 0.571 120.876 120.200 0.175 0.000 2.204 172 E HA -0.145 4.205 4.350 0.000 0.000 0.195 172 E C 1.644 178.317 176.600 0.121 0.000 0.990 172 E CA 0.977 57.474 56.400 0.161 0.000 0.821 172 E CB 0.093 29.859 29.700 0.111 0.000 0.750 172 E HN 0.503 nan 8.360 nan 0.000 0.477 173 I N -1.064 119.567 120.570 0.101 0.000 2.368 173 I HA -0.146 4.024 4.170 0.000 0.000 0.238 173 I C 2.598 178.752 176.117 0.062 0.000 1.076 173 I CA 1.144 62.487 61.300 0.071 0.000 1.397 173 I CB -0.449 37.586 38.000 0.058 0.000 1.141 173 I HN 0.098 nan 8.210 nan 0.000 0.430 174 T N 0.728 115.328 114.554 0.077 0.000 2.812 174 T HA -0.047 4.303 4.350 0.000 0.000 0.264 174 T C 1.137 175.864 174.700 0.045 0.000 1.042 174 T CA 0.814 62.950 62.100 0.059 0.000 1.140 174 T CB -0.359 68.550 68.868 0.068 0.000 0.870 174 T HN 0.467 nan 8.240 nan 0.000 0.445 175 S N 2.351 118.101 115.700 0.083 0.000 2.554 175 S HA 0.152 4.623 4.470 0.000 0.000 0.290 175 S C 0.622 175.156 174.600 -0.109 0.000 1.309 175 S CA -0.137 58.066 58.200 0.006 0.000 1.047 175 S CB 0.198 63.322 63.200 -0.126 0.000 0.828 175 S HN 0.735 nan 8.310 nan 0.000 0.509 176 S N 1.385 117.014 115.700 -0.120 0.000 2.598 176 S HA 0.095 4.565 4.470 0.000 0.000 0.256 176 S C 1.202 175.638 174.600 -0.273 0.000 1.350 176 S CA 0.132 58.242 58.200 -0.150 0.000 0.984 176 S CB -0.053 63.083 63.200 -0.107 0.000 0.930 176 S HN 0.827 nan 8.310 nan 0.000 0.577 177 T N 0.506 114.893 114.554 -0.278 0.000 2.777 177 T HA 0.013 4.363 4.350 0.000 0.000 0.266 177 T C 2.041 176.389 174.700 -0.586 0.000 1.040 177 T CA 1.438 63.257 62.100 -0.467 0.000 1.141 177 T CB -1.038 67.633 68.868 -0.328 0.000 0.868 177 T HN 0.784 nan 8.240 nan 0.000 0.444 178 A N 0.860 123.489 122.820 -0.318 0.000 1.969 178 A HA 0.235 4.555 4.320 0.000 0.000 0.218 178 A C 2.548 180.005 177.584 -0.211 0.000 1.169 178 A CA 1.852 53.766 52.037 -0.206 0.000 0.635 178 A CB -0.961 17.979 19.000 -0.101 0.000 0.810 178 A HN 0.559 nan 8.150 nan 0.000 0.445 179 A N -0.164 122.491 122.820 -0.275 0.000 1.841 179 A HA -0.134 4.186 4.320 0.000 0.000 0.214 179 A C 2.199 179.441 177.584 -0.569 0.000 1.195 179 A CA 1.437 53.291 52.037 -0.305 0.000 0.611 179 A CB -0.574 18.252 19.000 -0.291 0.000 0.835 179 A HN 0.476 nan 8.150 nan 0.000 0.443 180 R N -1.569 118.420 120.500 -0.850 0.000 2.154 180 R HA -0.170 4.170 4.340 0.000 0.000 0.248 180 R C 0.322 176.548 176.300 -0.123 0.000 1.155 180 R CA 1.415 57.061 56.100 -0.757 0.000 0.979 180 R CB -0.360 29.616 30.300 -0.540 0.000 0.869 180 R HN 0.613 nan 8.270 nan 0.000 0.452 181 Y N 0.167 120.372 120.300 -0.159 0.000 2.873 181 Y HA 0.177 4.727 4.550 0.000 0.000 0.375 181 Y C 0.426 176.293 175.900 -0.055 0.000 1.070 181 Y CA -0.873 57.180 58.100 -0.078 0.000 1.644 181 Y CB -0.582 37.836 38.460 -0.069 0.000 1.495 181 Y HN -0.070 nan 8.280 nan 0.000 0.494 182 S N -1.678 114.098 115.700 0.126 0.000 2.599 182 S HA 0.418 4.889 4.470 0.000 0.000 0.287 182 S C 0.737 175.382 174.600 0.075 0.000 1.105 182 S CA -0.841 57.403 58.200 0.073 0.000 0.899 182 S CB 1.506 64.752 63.200 0.076 0.000 1.100 182 S HN 0.053 nan 8.310 nan 0.000 0.482 183 M N 1.515 121.090 119.600 -0.041 0.000 2.374 183 M HA -0.016 4.464 4.480 0.000 0.000 0.264 183 M C 0.741 177.085 176.300 0.073 0.000 1.067 183 M CA 1.138 56.391 55.300 -0.078 0.000 1.103 183 M CB -1.509 30.907 32.600 -0.307 0.000 1.402 183 M HN 0.735 nan 8.290 nan 0.000 0.444 184 D N -0.720 119.725 120.400 0.076 0.000 2.097 184 D HA -0.194 4.446 4.640 0.000 0.000 0.195 184 D C 1.860 178.209 176.300 0.082 0.000 0.989 184 D CA 1.251 55.293 54.000 0.070 0.000 0.827 184 D CB -0.481 40.359 40.800 0.066 0.000 0.966 184 D HN 0.370 nan 8.370 nan 0.000 0.456 185 Y N 0.025 120.344 120.300 0.032 0.000 2.114 185 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 185 Y C 2.428 178.349 175.900 0.036 0.000 1.143 185 Y CA 1.561 59.679 58.100 0.030 0.000 1.135 185 Y CB -0.481 38.008 38.460 0.048 0.000 0.980 185 Y HN -0.002 nan 8.280 nan 0.000 0.499 186 Y N -0.405 119.997 120.300 0.170 0.000 2.165 186 Y HA -0.363 4.187 4.550 0.000 0.000 0.286 186 Y C 2.360 178.252 175.900 -0.013 0.000 1.155 186 Y CA 2.135 60.288 58.100 0.088 0.000 1.164 186 Y CB -0.495 37.993 38.460 0.047 0.000 0.978 186 Y HN 0.234 nan 8.280 nan 0.000 0.513 187 M N 0.277 119.906 119.600 0.047 0.000 2.108 187 M HA -0.251 4.229 4.480 0.000 0.000 0.261 187 M C 2.150 178.321 176.300 -0.215 0.000 1.066 187 M CA 1.775 57.047 55.300 -0.047 0.000 1.107 187 M CB -0.521 32.100 32.600 0.036 0.000 1.356 187 M HN 0.307 nan 8.290 nan 0.000 0.406 188 Q N -0.452 119.179 119.800 -0.281 0.000 2.049 188 Q HA -0.202 4.138 4.340 0.000 0.000 0.198 188 Q C 2.181 177.859 176.000 -0.537 0.000 0.971 188 Q CA 1.525 57.043 55.803 -0.475 0.000 0.833 188 Q CB -0.434 28.024 28.738 -0.466 0.000 0.896 188 Q HN 0.585 nan 8.270 nan 0.000 0.434 189 K N 0.227 120.373 120.400 -0.422 0.000 2.032 189 K HA -0.145 4.176 4.320 0.000 0.000 0.209 189 K C 1.923 178.372 176.600 -0.252 0.000 1.048 189 K CA 1.824 57.942 56.287 -0.282 0.000 0.927 189 K CB -0.045 32.336 32.500 -0.198 0.000 0.712 189 K HN 0.085 nan 8.250 nan 0.000 0.441 190 T N 0.338 114.671 114.554 -0.369 0.000 2.746 190 T HA -0.189 4.161 4.350 0.000 0.000 0.267 190 T C 1.537 176.109 174.700 -0.213 0.000 1.039 190 T CA 1.544 63.441 62.100 -0.338 0.000 1.142 190 T CB -0.521 68.037 68.868 -0.515 0.000 0.866 190 T HN 0.385 nan 8.240 nan 0.000 0.444 191 Y N 0.932 121.030 120.300 -0.337 0.000 2.145 191 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 191 Y C 2.106 177.916 175.900 -0.150 0.000 1.145 191 Y CA 1.087 59.015 58.100 -0.287 0.000 1.148 191 Y CB -0.521 37.709 38.460 -0.382 0.000 0.981 191 Y HN 0.176 nan 8.280 nan 0.000 0.507 192 Y N 0.396 120.528 120.300 -0.280 0.000 2.200 192 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 192 Y C 2.585 178.349 175.900 -0.226 0.000 1.137 192 Y CA 1.399 59.306 58.100 -0.321 0.000 1.163 192 Y CB -0.864 37.481 38.460 -0.192 0.000 0.988 192 Y HN 0.100 nan 8.280 nan 0.000 0.518 193 K N -1.089 119.300 120.400 -0.017 0.000 2.228 193 K HA -0.047 4.274 4.320 0.000 0.000 0.202 193 K C 1.013 177.579 176.600 -0.057 0.000 1.051 193 K CA 1.565 57.839 56.287 -0.022 0.000 0.960 193 K CB 0.226 32.716 32.500 -0.017 0.000 0.743 193 K HN 0.293 nan 8.250 nan 0.000 0.458 194 T N -1.455 113.029 114.554 -0.117 0.000 3.232 194 T HA 0.174 4.524 4.350 0.000 0.000 0.259 194 T C 1.430 176.025 174.700 -0.175 0.000 0.987 194 T CA 0.300 62.333 62.100 -0.111 0.000 1.096 194 T CB 0.250 69.075 68.868 -0.073 0.000 1.131 194 T HN 0.138 nan 8.240 nan 0.000 0.445 195 A N 0.982 123.649 122.820 -0.255 0.000 2.081 195 A HA 0.251 4.571 4.320 0.000 0.000 0.214 195 A C 2.304 179.651 177.584 -0.395 0.000 1.158 195 A CA 1.387 53.261 52.037 -0.272 0.000 0.724 195 A CB -0.562 18.344 19.000 -0.157 0.000 0.826 195 A HN 0.365 nan 8.150 nan 0.000 0.463 196 S N -0.349 114.996 115.700 -0.593 0.000 2.383 196 S HA -0.133 4.337 4.470 0.000 0.000 0.227 196 S C 1.895 176.403 174.600 -0.152 0.000 1.026 196 S CA 1.519 59.446 58.200 -0.455 0.000 0.981 196 S CB -0.385 62.639 63.200 -0.294 0.000 0.818 196 S HN 0.483 nan 8.310 nan 0.000 0.472 197 L N 1.242 122.383 121.223 -0.136 0.000 2.093 197 L HA 0.135 4.475 4.340 0.000 0.000 0.208 197 L C 1.875 178.690 176.870 -0.092 0.000 1.085 197 L CA 1.610 56.400 54.840 -0.084 0.000 0.755 197 L CB -0.565 41.450 42.059 -0.074 0.000 0.904 197 L HN 0.370 nan 8.230 nan 0.000 0.435 198 I N -0.961 119.528 120.570 -0.135 0.000 2.233 198 I HA -0.230 3.940 4.170 0.000 0.000 0.243 198 I C 2.562 178.604 176.117 -0.124 0.000 1.093 198 I CA 1.345 62.568 61.300 -0.128 0.000 1.380 198 I CB -0.560 37.344 38.000 -0.159 0.000 1.067 198 I HN 0.360 nan 8.210 nan 0.000 0.413 199 S N 0.678 116.251 115.700 -0.212 0.000 2.355 199 S HA -0.138 4.332 4.470 0.000 0.000 0.222 199 S C 1.897 176.450 174.600 -0.079 0.000 1.031 199 S CA 1.166 59.143 58.200 -0.372 0.000 0.993 199 S CB -0.693 61.953 63.200 -0.922 0.000 0.859 199 S HN 0.396 nan 8.310 nan 0.000 0.453 200 N N 2.219 120.960 118.700 0.069 0.000 2.188 200 N HA -0.066 4.675 4.740 0.000 0.000 0.184 200 N C 2.168 177.747 175.510 0.114 0.000 1.018 200 N CA 1.665 54.840 53.050 0.208 0.000 0.858 200 N CB -0.530 38.053 38.487 0.161 0.000 0.989 200 N HN 0.742 nan 8.380 nan 0.000 0.426 201 S N 0.094 115.821 115.700 0.045 0.000 2.387 201 S HA -0.063 4.407 4.470 0.000 0.000 0.226 201 S C 2.493 177.116 174.600 0.038 0.000 1.026 201 S CA 0.631 58.847 58.200 0.027 0.000 0.972 201 S CB -0.738 62.461 63.200 -0.002 0.000 0.814 201 S HN 0.311 nan 8.310 nan 0.000 0.477 202 C N 1.907 121.232 119.300 0.042 0.000 2.413 202 C HA 0.011 4.471 4.460 0.000 0.000 0.276 202 C C 2.854 177.902 174.990 0.097 0.000 1.248 202 C CA 1.286 60.341 59.018 0.061 0.000 1.742 202 C CB -1.085 26.699 27.740 0.073 0.000 2.017 202 C HN 0.724 nan 8.230 nan 0.000 0.481 203 K N 0.772 121.269 120.400 0.161 0.000 2.057 203 K HA -0.103 4.217 4.320 0.000 0.000 0.206 203 K C 2.141 178.801 176.600 0.099 0.000 1.050 203 K CA 1.427 57.823 56.287 0.182 0.000 0.935 203 K CB -0.272 32.405 32.500 0.295 0.000 0.715 203 K HN 0.415 nan 8.250 nan 0.000 0.439 204 A N 0.701 123.568 122.820 0.080 0.000 1.883 204 A HA -0.145 4.176 4.320 0.000 0.000 0.217 204 A C 2.232 179.833 177.584 0.029 0.000 1.186 204 A CA 1.761 53.824 52.037 0.044 0.000 0.624 204 A CB -0.847 18.173 19.000 0.032 0.000 0.822 204 A HN 0.165 nan 8.150 nan 0.000 0.444 205 V N -0.128 119.802 119.914 0.027 0.000 2.278 205 V HA -0.344 3.776 4.120 0.000 0.000 0.251 205 V C 3.062 179.165 176.094 0.014 0.000 1.062 205 V CA 2.306 64.614 62.300 0.014 0.000 1.038 205 V CB -1.251 30.577 31.823 0.008 0.000 0.646 205 V HN 0.658 nan 8.190 nan 0.000 0.447 206 A N -0.752 122.084 122.820 0.026 0.000 1.902 206 A HA -0.153 4.167 4.320 0.000 0.000 0.217 206 A C 2.386 179.981 177.584 0.019 0.000 1.181 206 A CA 2.007 54.058 52.037 0.023 0.000 0.623 206 A CB -0.674 18.349 19.000 0.039 0.000 0.818 206 A HN 0.332 nan 8.150 nan 0.000 0.443 207 V N 0.126 120.053 119.914 0.023 0.000 2.343 207 V HA -0.251 3.870 4.120 0.000 0.000 0.247 207 V C 2.517 178.616 176.094 0.007 0.000 1.051 207 V CA 1.861 64.169 62.300 0.014 0.000 1.036 207 V CB -0.677 31.156 31.823 0.016 0.000 0.654 207 V HN 0.586 nan 8.190 nan 0.000 0.451 208 L N 0.660 121.888 121.223 0.007 0.000 2.189 208 L HA -0.190 4.150 4.340 0.000 0.000 0.214 208 L C 2.498 179.368 176.870 0.000 0.000 1.097 208 L CA 2.101 56.943 54.840 0.002 0.000 0.764 208 L CB -0.673 41.386 42.059 0.001 0.000 0.900 208 L HN 0.632 nan 8.230 nan 0.000 0.436 209 T N -3.880 110.674 114.554 0.001 0.000 3.129 209 T HA 0.135 4.485 4.350 0.000 0.000 0.251 209 T C 1.375 176.074 174.700 -0.000 0.000 1.117 209 T CA 0.413 62.513 62.100 -0.001 0.000 1.034 209 T CB 0.195 69.062 68.868 -0.002 0.000 0.968 209 T HN 0.464 nan 8.240 nan 0.000 0.526 210 G N 1.658 110.458 108.800 0.001 0.000 2.225 210 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 210 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 210 G C -0.009 174.891 174.900 0.001 0.000 1.024 210 G CA 0.102 45.202 45.100 -0.000 0.000 0.784 210 G HN 0.641 nan 8.290 nan 0.000 0.507 211 Q N 0.383 120.185 119.800 0.003 0.000 2.492 211 Q HA 0.340 4.680 4.340 0.000 0.000 0.238 211 Q C 1.478 177.481 176.000 0.004 0.000 1.045 211 Q CA 0.704 56.509 55.803 0.003 0.000 0.934 211 Q CB 0.355 29.097 28.738 0.006 0.000 1.276 211 Q HN 0.737 nan 8.270 nan 0.000 0.521 212 T N -2.299 112.257 114.554 0.003 0.000 2.855 212 T HA 0.120 4.470 4.350 0.000 0.000 0.322 212 T C 1.313 176.015 174.700 0.003 0.000 1.088 212 T CA 0.078 62.180 62.100 0.002 0.000 1.104 212 T CB 0.547 69.416 68.868 0.003 0.000 0.996 212 T HN 0.586 nan 8.240 nan 0.000 0.549 213 A N 1.707 124.526 122.820 -0.001 0.000 1.940 213 A HA -0.120 4.201 4.320 0.000 0.000 0.219 213 A C 2.357 179.940 177.584 -0.001 0.000 1.176 213 A CA 1.605 53.639 52.037 -0.005 0.000 0.631 213 A CB -0.714 18.279 19.000 -0.013 0.000 0.814 213 A HN 0.943 nan 8.150 nan 0.000 0.446 214 E N 0.037 120.239 120.200 0.003 0.000 2.106 214 E HA -0.109 4.241 4.350 0.000 0.000 0.192 214 E C 2.086 178.700 176.600 0.023 0.000 0.984 214 E CA 1.355 57.762 56.400 0.010 0.000 0.806 214 E CB -0.807 28.899 29.700 0.010 0.000 0.750 214 E HN 0.440 nan 8.360 nan 0.000 0.458 215 V N 2.050 121.977 119.914 0.021 0.000 2.427 215 V HA -0.190 3.930 4.120 0.000 0.000 0.248 215 V C 2.569 178.689 176.094 0.044 0.000 1.051 215 V CA 1.571 63.888 62.300 0.028 0.000 1.048 215 V CB -0.899 30.934 31.823 0.017 0.000 0.666 215 V HN 0.261 nan 8.190 nan 0.000 0.456 216 A N 0.156 123.000 122.820 0.040 0.000 1.908 216 A HA -0.184 4.137 4.320 0.000 0.000 0.218 216 A C 2.391 180.037 177.584 0.104 0.000 1.181 216 A CA 2.242 54.315 52.037 0.060 0.000 0.627 216 A CB -0.720 18.301 19.000 0.034 0.000 0.818 216 A HN 0.360 nan 8.150 nan 0.000 0.445 217 V N 0.357 120.315 119.914 0.073 0.000 2.407 217 V HA -0.259 3.861 4.120 0.000 0.000 0.248 217 V C 2.535 178.738 176.094 0.183 0.000 1.055 217 V CA 1.902 64.264 62.300 0.102 0.000 1.049 217 V CB -0.878 30.965 31.823 0.033 0.000 0.662 217 V HN 0.586 nan 8.190 nan 0.000 0.455 218 L N 0.462 121.761 121.223 0.127 0.000 2.046 218 L HA -0.134 4.206 4.340 0.000 0.000 0.208 218 L C 2.773 179.739 176.870 0.161 0.000 1.077 218 L CA 1.633 56.550 54.840 0.128 0.000 0.747 218 L CB -1.035 41.070 42.059 0.077 0.000 0.896 218 L HN 0.340 nan 8.230 nan 0.000 0.432 219 A N -0.063 122.843 122.820 0.143 0.000 1.933 219 A HA -0.246 4.074 4.320 0.000 0.000 0.218 219 A C 2.205 179.921 177.584 0.219 0.000 1.175 219 A CA 1.507 53.632 52.037 0.145 0.000 0.628 219 A CB -0.759 18.301 19.000 0.100 0.000 0.814 219 A HN 0.427 nan 8.150 nan 0.000 0.444 220 F N 0.776 120.782 119.950 0.093 0.000 2.163 220 F HA -0.096 4.431 4.527 0.000 0.000 0.297 220 F C 2.257 178.123 175.800 0.110 0.000 1.094 220 F CA 1.813 59.872 58.000 0.099 0.000 1.290 220 F CB 0.016 39.066 39.000 0.083 0.000 1.017 220 F HN 0.198 nan 8.300 nan 0.000 0.483 221 E N -0.338 120.041 120.200 0.299 0.000 2.110 221 E HA -0.268 4.082 4.350 0.000 0.000 0.193 221 E C 1.955 178.592 176.600 0.060 0.000 0.988 221 E CA 1.382 57.883 56.400 0.168 0.000 0.804 221 E CB -1.011 28.803 29.700 0.190 0.000 0.745 221 E HN 0.616 nan 8.360 nan 0.000 0.458 222 Y N 1.509 121.811 120.300 0.003 0.000 2.114 222 Y HA -0.152 4.399 4.550 0.000 0.000 0.284 222 Y C 2.461 178.319 175.900 -0.071 0.000 1.143 222 Y CA 2.110 60.196 58.100 -0.023 0.000 1.135 222 Y CB -0.717 37.734 38.460 -0.014 0.000 0.980 222 Y HN 0.026 nan 8.280 nan 0.000 0.499 223 G N 0.540 109.336 108.800 -0.008 0.000 2.446 223 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 223 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 223 G C 1.841 176.586 174.900 -0.259 0.000 1.168 223 G CA 0.976 45.995 45.100 -0.135 0.000 0.771 223 G HN 0.378 nan 8.290 nan 0.000 0.551 224 R N 0.478 120.795 120.500 -0.305 0.000 2.080 224 R HA -0.094 4.247 4.340 0.000 0.000 0.236 224 R C 2.328 178.515 176.300 -0.189 0.000 1.137 224 R CA 1.658 57.616 56.100 -0.237 0.000 0.943 224 R CB -0.501 29.640 30.300 -0.265 0.000 0.846 224 R HN 0.305 nan 8.270 nan 0.000 0.431 225 N N 0.841 119.434 118.700 -0.179 0.000 2.171 225 N HA -0.166 4.575 4.740 0.000 0.000 0.184 225 N C 1.869 177.259 175.510 -0.201 0.000 1.021 225 N CA 0.863 53.831 53.050 -0.137 0.000 0.854 225 N CB -0.242 38.232 38.487 -0.022 0.000 0.994 225 N HN 0.160 nan 8.380 nan 0.000 0.426 226 L N 1.333 122.355 121.223 -0.336 0.000 2.046 226 L HA -0.011 4.329 4.340 0.000 0.000 0.208 226 L C 2.194 178.966 176.870 -0.163 0.000 1.077 226 L CA 1.623 56.271 54.840 -0.320 0.000 0.747 226 L CB -0.959 40.752 42.059 -0.581 0.000 0.896 226 L HN 0.099 nan 8.230 nan 0.000 0.432 227 G N -0.568 108.122 108.800 -0.183 0.000 2.421 227 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 227 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 227 G C 1.589 176.450 174.900 -0.065 0.000 1.171 227 G CA 1.076 46.107 45.100 -0.115 0.000 0.775 227 G HN 0.410 nan 8.290 nan 0.000 0.543 228 L N 0.677 121.796 121.223 -0.173 0.000 2.046 228 L HA -0.074 4.267 4.340 0.000 0.000 0.208 228 L C 3.412 180.211 176.870 -0.119 0.000 1.077 228 L CA 1.036 55.726 54.840 -0.250 0.000 0.747 228 L CB -0.405 41.242 42.059 -0.686 0.000 0.896 228 L HN 0.317 nan 8.230 nan 0.000 0.432 229 A N -0.381 122.398 122.820 -0.069 0.000 1.933 229 A HA -0.255 4.065 4.320 0.000 0.000 0.218 229 A C 2.167 179.790 177.584 0.066 0.000 1.175 229 A CA 1.378 53.447 52.037 0.054 0.000 0.628 229 A CB -0.761 18.271 19.000 0.053 0.000 0.814 229 A HN 0.412 nan 8.150 nan 0.000 0.444 230 F N 0.281 120.199 119.950 -0.052 0.000 2.146 230 F HA -0.159 4.368 4.527 0.000 0.000 0.298 230 F C 2.401 178.209 175.800 0.013 0.000 1.096 230 F CA 2.143 60.123 58.000 -0.032 0.000 1.275 230 F CB -0.118 38.845 39.000 -0.061 0.000 1.008 230 F HN 0.294 nan 8.300 nan 0.000 0.480 231 Q N 0.695 120.607 119.800 0.187 0.000 2.119 231 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 231 Q C 2.024 178.087 176.000 0.106 0.000 0.972 231 Q CA 1.813 57.703 55.803 0.145 0.000 0.847 231 Q CB -0.507 28.312 28.738 0.136 0.000 0.903 231 Q HN 0.570 nan 8.270 nan 0.000 0.433 232 L N -0.368 120.929 121.223 0.123 0.000 2.046 232 L HA -0.162 4.178 4.340 0.000 0.000 0.208 232 L C 2.026 178.930 176.870 0.057 0.000 1.077 232 L CA 0.684 55.614 54.840 0.150 0.000 0.747 232 L CB -0.414 41.755 42.059 0.183 0.000 0.896 232 L HN 0.288 nan 8.230 nan 0.000 0.432 233 I N -0.458 120.089 120.570 -0.037 0.000 2.315 233 I HA -0.252 3.919 4.170 0.000 0.000 0.248 233 I C 2.049 178.087 176.117 -0.131 0.000 1.117 233 I CA 1.401 62.645 61.300 -0.092 0.000 1.404 233 I CB -1.018 36.888 38.000 -0.156 0.000 1.071 233 I HN 0.271 nan 8.210 nan 0.000 0.419 234 D N 1.145 121.416 120.400 -0.216 0.000 2.117 234 D HA -0.181 4.459 4.640 0.000 0.000 0.197 234 D C 1.653 177.928 176.300 -0.042 0.000 0.987 234 D CA 1.123 55.016 54.000 -0.178 0.000 0.829 234 D CB 0.106 40.796 40.800 -0.183 0.000 0.961 234 D HN 0.194 nan 8.370 nan 0.000 0.460 235 D N -0.448 119.969 120.400 0.029 0.000 2.144 235 D HA -0.090 4.551 4.640 0.000 0.000 0.199 235 D C 2.080 178.464 176.300 0.141 0.000 0.984 235 D CA 0.508 54.559 54.000 0.084 0.000 0.834 235 D CB -0.156 40.741 40.800 0.162 0.000 0.955 235 D HN 0.342 nan 8.370 nan 0.000 0.465 236 I N 0.138 120.792 120.570 0.139 0.000 2.315 236 I HA -0.194 3.976 4.170 0.000 0.000 0.248 236 I C 2.073 178.279 176.117 0.149 0.000 1.117 236 I CA 0.612 62.027 61.300 0.192 0.000 1.404 236 I CB -0.040 38.020 38.000 0.100 0.000 1.071 236 I HN -0.050 nan 8.210 nan 0.000 0.419 237 L N 0.149 121.399 121.223 0.045 0.000 2.291 237 L HA -0.182 4.158 4.340 0.000 0.000 0.214 237 L C 1.974 178.834 176.870 -0.017 0.000 1.120 237 L CA 0.914 55.761 54.840 0.013 0.000 0.799 237 L CB -0.501 41.542 42.059 -0.025 0.000 0.925 237 L HN 0.209 nan 8.230 nan 0.000 0.446 238 D N -0.264 120.088 120.400 -0.080 0.000 2.178 238 D HA -0.194 4.447 4.640 0.000 0.000 0.201 238 D C 1.900 178.048 176.300 -0.254 0.000 0.980 238 D CA 1.539 55.409 54.000 -0.216 0.000 0.842 238 D CB 0.124 40.699 40.800 -0.374 0.000 0.948 238 D HN 0.203 nan 8.370 nan 0.000 0.472 239 F N -0.257 119.697 119.950 0.006 0.000 2.220 239 F HA 0.061 4.588 4.527 0.000 0.000 0.290 239 F C 2.743 178.547 175.800 0.006 0.000 1.080 239 F CA 1.403 59.408 58.000 0.009 0.000 1.318 239 F CB -0.884 38.123 39.000 0.011 0.000 1.063 239 F HN -0.001 nan 8.300 nan 0.000 0.498 240 T N -2.530 112.137 114.554 0.188 0.000 2.894 240 T HA 0.467 4.817 4.350 0.000 0.000 0.258 240 T C 1.368 176.103 174.700 0.059 0.000 1.043 240 T CA 0.640 62.802 62.100 0.104 0.000 1.141 240 T CB -0.628 68.285 68.868 0.075 0.000 0.873 240 T HN 0.510 nan 8.240 nan 0.000 0.449 241 G N 0.394 109.218 108.800 0.040 0.000 2.728 241 G HA2 -0.207 3.753 3.960 0.000 0.000 0.294 241 G HA3 -0.207 3.753 3.960 0.000 0.000 0.294 241 G C 0.613 175.522 174.900 0.015 0.000 1.342 241 G CA 0.042 45.153 45.100 0.019 0.000 0.866 241 G HN 0.389 nan 8.290 nan 0.000 0.534 242 T N 0.616 115.176 114.554 0.011 0.000 2.594 242 T HA -0.117 4.233 4.350 0.000 0.000 0.266 242 T C 2.095 176.801 174.700 0.009 0.000 1.070 242 T CA 2.793 64.898 62.100 0.009 0.000 1.166 242 T CB -0.871 68.001 68.868 0.008 0.000 0.862 242 T HN 1.972 nan 8.240 nan 0.000 0.436 243 S N 1.090 116.797 115.700 0.011 0.000 2.600 243 S HA 0.577 5.047 4.470 0.000 0.000 0.265 243 S C 1.568 176.177 174.600 0.015 0.000 1.325 243 S CA -0.382 57.825 58.200 0.011 0.000 1.002 243 S CB 1.162 64.369 63.200 0.011 0.000 0.921 243 S HN 0.415 nan 8.310 nan 0.000 0.554 244 A N 1.760 124.587 122.820 0.012 0.000 1.930 244 A HA 0.152 4.472 4.320 0.000 0.000 0.217 244 A C 1.506 179.101 177.584 0.018 0.000 1.175 244 A CA 0.817 52.862 52.037 0.013 0.000 0.627 244 A CB -0.874 18.130 19.000 0.008 0.000 0.815 244 A HN 0.704 nan 8.150 nan 0.000 0.443 245 S N -1.333 114.377 115.700 0.018 0.000 2.645 245 S HA 0.466 4.936 4.470 0.000 0.000 0.266 245 S C -0.078 174.542 174.600 0.033 0.000 1.258 245 S CA -0.547 57.665 58.200 0.019 0.000 0.990 245 S CB 0.789 63.996 63.200 0.012 0.000 0.967 245 S HN 0.465 nan 8.310 nan 0.000 0.556 246 L N 1.085 122.328 121.223 0.033 0.000 2.397 246 L HA 0.557 4.897 4.340 0.000 0.000 0.271 246 L C 1.105 178.008 176.870 0.055 0.000 1.148 246 L CA 1.159 56.031 54.840 0.054 0.000 0.825 246 L CB 0.276 42.356 42.059 0.035 0.000 1.117 246 L HN 0.880 nan 8.230 nan 0.000 0.456 247 G N 2.637 111.485 108.800 0.081 0.000 2.232 247 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 247 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 247 G C 1.109 176.038 174.900 0.049 0.000 0.996 247 G CA 0.236 45.376 45.100 0.066 0.000 0.626 247 G HN 0.607 nan 8.290 nan 0.000 0.509 248 K N 1.761 122.187 120.400 0.043 0.000 2.103 248 K HA 0.151 4.471 4.320 0.000 0.000 0.204 248 K C 1.834 178.449 176.600 0.025 0.000 1.052 248 K CA 1.254 57.558 56.287 0.029 0.000 0.945 248 K CB -1.108 31.407 32.500 0.025 0.000 0.722 248 K HN 0.661 nan 8.250 nan 0.000 0.443 249 G N 0.257 109.076 108.800 0.032 0.000 2.614 249 G HA2 0.046 4.006 3.960 0.000 0.000 0.239 249 G HA3 0.046 4.006 3.960 0.000 0.000 0.239 249 G C 0.955 175.847 174.900 -0.013 0.000 1.240 249 G CA 0.366 45.470 45.100 0.007 0.000 0.842 249 G HN 0.307 nan 8.290 nan 0.000 0.584 250 S N 0.313 115.991 115.700 -0.037 0.000 2.402 250 S HA -0.108 4.363 4.470 0.000 0.000 0.229 250 S C 1.619 176.185 174.600 -0.057 0.000 1.021 250 S CA 1.117 59.295 58.200 -0.037 0.000 0.974 250 S CB -0.505 62.669 63.200 -0.042 0.000 0.800 250 S HN 1.174 nan 8.310 nan 0.000 0.484 251 L N 0.953 122.097 121.223 -0.132 0.000 4.040 251 L HA -0.240 4.100 4.340 0.000 0.000 0.410 251 L C 1.626 178.406 176.870 -0.150 0.000 1.187 251 L CA 0.374 55.093 54.840 -0.200 0.000 0.956 251 L CB -3.240 38.779 42.059 -0.068 0.000 2.022 251 L HN 0.595 nan 8.230 nan 0.000 0.897 252 S N -1.451 114.156 115.700 -0.156 0.000 2.382 252 S HA -0.164 4.306 4.470 0.000 0.000 0.228 252 S C 1.313 175.773 174.600 -0.234 0.000 1.027 252 S CA 1.364 59.460 58.200 -0.174 0.000 0.991 252 S CB -0.027 63.041 63.200 -0.220 0.000 0.823 252 S HN 0.539 nan 8.310 nan 0.000 0.469 253 D N 1.684 121.953 120.400 -0.219 0.000 2.084 253 D HA -0.030 4.610 4.640 0.000 0.000 0.194 253 D C 1.887 178.169 176.300 -0.030 0.000 0.990 253 D CA 1.081 54.996 54.000 -0.142 0.000 0.826 253 D CB -0.514 40.203 40.800 -0.138 0.000 0.971 253 D HN 0.455 nan 8.370 nan 0.000 0.453 254 I N 0.870 121.404 120.570 -0.060 0.000 2.546 254 I HA -0.139 4.031 4.170 0.000 0.000 0.255 254 I C 2.077 178.254 176.117 0.099 0.000 1.163 254 I CA 1.002 62.334 61.300 0.053 0.000 1.457 254 I CB 0.026 38.096 38.000 0.117 0.000 1.092 254 I HN -0.156 nan 8.210 nan 0.000 0.434 255 R N -0.493 120.079 120.500 0.120 0.000 2.096 255 R HA -0.173 4.167 4.340 0.000 0.000 0.235 255 R C 1.688 178.100 176.300 0.188 0.000 1.127 255 R CA 1.534 57.736 56.100 0.171 0.000 0.968 255 R CB -0.547 29.889 30.300 0.228 0.000 0.861 255 R HN 0.501 nan 8.270 nan 0.000 0.440 256 H N -1.636 117.443 119.070 0.013 0.000 2.553 256 H HA 0.194 4.750 4.556 0.000 0.000 0.265 256 H C 0.974 176.324 175.328 0.037 0.000 0.964 256 H CA 0.605 56.666 56.048 0.022 0.000 1.156 256 H CB 0.690 30.463 29.762 0.019 0.000 1.411 256 H HN 0.453 nan 8.280 nan 0.000 0.558 257 G N 0.411 109.308 108.800 0.162 0.000 2.165 257 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 257 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 257 G C -0.353 174.631 174.900 0.141 0.000 1.035 257 G CA 0.223 45.402 45.100 0.131 0.000 0.744 257 G HN 0.237 nan 8.290 nan 0.000 0.501 258 V N 0.833 120.826 119.914 0.130 0.000 2.383 258 V HA 0.578 4.698 4.120 0.000 0.000 0.275 258 V C 0.388 176.562 176.094 0.133 0.000 1.036 258 V CA -0.618 61.758 62.300 0.126 0.000 0.889 258 V CB 1.485 33.362 31.823 0.090 0.000 0.985 258 V HN 0.261 nan 8.190 nan 0.000 0.459 259 I N 5.546 126.218 120.570 0.169 0.000 2.347 259 I HA 0.287 4.457 4.170 0.000 0.000 0.283 259 I C 0.880 177.092 176.117 0.158 0.000 1.058 259 I CA 0.300 61.689 61.300 0.148 0.000 1.202 259 I CB 1.317 39.392 38.000 0.126 0.000 1.386 259 I HN 0.795 nan 8.210 nan 0.000 0.475 260 T N 1.688 116.332 114.554 0.150 0.000 2.862 260 T HA 0.601 4.951 4.350 0.000 0.000 0.276 260 T C 1.489 176.099 174.700 -0.150 0.000 0.974 260 T CA -0.172 61.986 62.100 0.098 0.000 0.966 260 T CB 1.326 70.305 68.868 0.185 0.000 1.072 260 T HN 0.418 nan 8.240 nan 0.000 0.538 261 A N 0.898 123.419 122.820 -0.498 0.000 1.917 261 A HA 0.032 4.352 4.320 0.000 0.000 0.219 261 A C -0.177 177.329 177.584 -0.131 0.000 1.182 261 A CA 1.517 53.203 52.037 -0.585 0.000 0.633 261 A CB -2.124 16.517 19.000 -0.598 0.000 0.819 261 A HN 0.735 nan 8.150 nan 0.000 0.448 262 P HA -0.175 nan 4.420 nan 0.000 0.214 262 P C 1.425 178.683 177.300 -0.070 0.000 1.163 262 P CA 1.056 64.158 63.100 0.004 0.000 0.889 262 P CB -0.117 31.497 31.700 -0.143 0.000 0.790 263 I N -1.489 119.018 120.570 -0.105 0.000 2.286 263 I HA -0.188 3.983 4.170 0.000 0.000 0.248 263 I C 2.337 178.395 176.117 -0.098 0.000 1.115 263 I CA 1.505 62.748 61.300 -0.094 0.000 1.392 263 I CB -1.433 36.559 38.000 -0.013 0.000 1.065 263 I HN -0.020 nan 8.210 nan 0.000 0.418 264 L N -0.710 120.424 121.223 -0.149 0.000 2.017 264 L HA -0.225 4.116 4.340 0.000 0.000 0.208 264 L C 2.563 179.322 176.870 -0.186 0.000 1.073 264 L CA 1.298 56.013 54.840 -0.208 0.000 0.745 264 L CB -0.701 41.172 42.059 -0.309 0.000 0.894 264 L HN 0.040 nan 8.230 nan 0.000 0.432 265 F N 0.188 120.078 119.950 -0.100 0.000 2.126 265 F HA -0.264 4.263 4.527 0.000 0.000 0.299 265 F C 2.610 178.362 175.800 -0.079 0.000 1.096 265 F CA 1.259 59.208 58.000 -0.085 0.000 1.255 265 F CB -1.050 37.898 39.000 -0.088 0.000 0.997 265 F HN 0.029 nan 8.300 nan 0.000 0.479 266 A N -0.351 122.540 122.820 0.118 0.000 1.940 266 A HA -0.257 4.063 4.320 0.000 0.000 0.219 266 A C 2.277 179.908 177.584 0.079 0.000 1.176 266 A CA 1.916 54.020 52.037 0.111 0.000 0.631 266 A CB -0.851 18.222 19.000 0.122 0.000 0.814 266 A HN 0.389 nan 8.150 nan 0.000 0.446 267 M N -0.967 118.636 119.600 0.005 0.000 2.202 267 M HA -0.192 4.288 4.480 0.000 0.000 0.262 267 M C 1.959 178.235 176.300 -0.040 0.000 1.063 267 M CA 1.592 56.870 55.300 -0.037 0.000 1.097 267 M CB -0.350 32.192 32.600 -0.096 0.000 1.382 267 M HN 0.512 nan 8.290 nan 0.000 0.413 268 E N -0.024 120.157 120.200 -0.033 0.000 2.110 268 E HA -0.203 4.147 4.350 0.000 0.000 0.193 268 E C 1.821 178.348 176.600 -0.122 0.000 0.988 268 E CA 1.141 57.518 56.400 -0.039 0.000 0.804 268 E CB 0.011 29.726 29.700 0.025 0.000 0.745 268 E HN 0.578 nan 8.360 nan 0.000 0.458 269 E N -0.571 119.486 120.200 -0.237 0.000 2.086 269 E HA -0.032 4.319 4.350 0.000 0.000 0.190 269 E C -0.180 175.986 176.600 -0.722 0.000 0.975 269 E CA 0.486 56.536 56.400 -0.583 0.000 0.813 269 E CB 0.274 29.413 29.700 -0.935 0.000 0.768 269 E HN 0.107 nan 8.360 nan 0.000 0.457 270 F N 0.138 120.097 119.950 0.014 0.000 2.564 270 F HA 0.296 4.823 4.527 0.000 0.000 0.368 270 F C -2.071 173.671 175.800 -0.097 0.000 1.127 270 F CA -2.617 55.383 58.000 0.000 0.000 1.170 270 F CB 1.372 40.429 39.000 0.095 0.000 1.397 270 F HN -0.138 nan 8.300 nan 0.000 0.493 271 P HA -0.230 nan 4.420 nan 0.000 0.216 271 P C 1.147 178.421 177.300 -0.043 0.000 1.153 271 P CA 1.704 64.804 63.100 -0.001 0.000 0.858 271 P CB 0.168 31.875 31.700 0.013 0.000 0.789 272 Q N -0.963 118.810 119.800 -0.044 0.000 2.443 272 Q HA -0.128 4.212 4.340 0.000 0.000 0.213 272 Q C 1.871 177.704 176.000 -0.279 0.000 0.982 272 Q CA 0.749 56.488 55.803 -0.107 0.000 0.894 272 Q CB -1.185 27.528 28.738 -0.042 0.000 0.947 272 Q HN 0.208 nan 8.270 nan 0.000 0.480 273 L N 0.643 121.617 121.223 -0.415 0.000 2.275 273 L HA -0.092 4.248 4.340 0.000 0.000 0.215 273 L C 1.758 178.454 176.870 -0.290 0.000 1.119 273 L CA 1.509 56.036 54.840 -0.521 0.000 0.790 273 L CB -0.158 41.628 42.059 -0.456 0.000 0.919 273 L HN 0.056 nan 8.230 nan 0.000 0.443 274 R N 0.069 120.453 120.500 -0.193 0.000 2.073 274 R HA -0.138 4.202 4.340 0.000 0.000 0.234 274 R C 1.957 178.229 176.300 -0.047 0.000 1.134 274 R CA 1.584 57.603 56.100 -0.134 0.000 0.952 274 R CB -0.644 29.664 30.300 0.014 0.000 0.850 274 R HN 0.515 nan 8.270 nan 0.000 0.433 275 E N 1.072 121.253 120.200 -0.031 0.000 2.274 275 E HA -0.081 4.269 4.350 0.000 0.000 0.194 275 E C 2.015 178.604 176.600 -0.018 0.000 0.996 275 E CA 0.804 57.206 56.400 0.003 0.000 0.840 275 E CB -0.417 29.286 29.700 0.006 0.000 0.772 275 E HN 0.179 nan 8.360 nan 0.000 0.491 276 V N 1.438 121.309 119.914 -0.071 0.000 2.270 276 V HA -0.188 3.932 4.120 0.000 0.000 0.245 276 V C 2.583 178.654 176.094 -0.038 0.000 1.043 276 V CA 1.454 63.720 62.300 -0.057 0.000 1.014 276 V CB -0.462 31.298 31.823 -0.106 0.000 0.645 276 V HN 0.103 nan 8.190 nan 0.000 0.447 277 V N 0.694 120.554 119.914 -0.089 0.000 2.515 277 V HA -0.226 3.894 4.120 0.000 0.000 0.250 277 V C 2.261 178.362 176.094 0.011 0.000 1.058 277 V CA 2.206 64.456 62.300 -0.083 0.000 1.064 277 V CB -0.553 31.121 31.823 -0.249 0.000 0.675 277 V HN 0.691 nan 8.190 nan 0.000 0.461 278 D N -0.231 120.210 120.400 0.068 0.000 2.183 278 D HA -0.178 4.462 4.640 0.000 0.000 0.203 278 D C 1.964 178.318 176.300 0.090 0.000 0.969 278 D CA 1.052 55.156 54.000 0.172 0.000 0.842 278 D CB -0.002 40.922 40.800 0.208 0.000 0.957 278 D HN 0.430 nan 8.370 nan 0.000 0.484 279 Q N -0.399 119.433 119.800 0.053 0.000 2.212 279 Q HA 0.156 4.496 4.340 0.000 0.000 0.213 279 Q C 1.458 177.478 176.000 0.033 0.000 0.874 279 Q CA -0.274 55.552 55.803 0.037 0.000 0.965 279 Q CB 0.852 29.606 28.738 0.027 0.000 1.074 279 Q HN 0.193 nan 8.270 nan 0.000 0.473 280 V N -0.256 119.682 119.914 0.041 0.000 2.270 280 V HA -0.234 3.886 4.120 0.000 0.000 0.245 280 V C 1.907 178.019 176.094 0.030 0.000 1.043 280 V CA 2.189 64.512 62.300 0.039 0.000 1.014 280 V CB -0.364 31.490 31.823 0.051 0.000 0.645 280 V HN 0.468 nan 8.190 nan 0.000 0.447 281 A N 0.241 123.079 122.820 0.030 0.000 1.892 281 A HA -0.172 4.148 4.320 0.000 0.000 0.218 281 A C 2.487 180.075 177.584 0.006 0.000 1.188 281 A CA 2.881 54.925 52.037 0.012 0.000 0.631 281 A CB -1.320 17.689 19.000 0.015 0.000 0.822 281 A HN 0.986 nan 8.150 nan 0.000 0.447 282 A N -1.289 121.539 122.820 0.013 0.000 1.858 282 A HA -0.068 4.252 4.320 0.000 0.000 0.216 282 A C 1.099 178.689 177.584 0.009 0.000 1.190 282 A CA 1.716 53.758 52.037 0.010 0.000 0.617 282 A CB -0.228 18.779 19.000 0.013 0.000 0.827 282 A HN 0.411 nan 8.150 nan 0.000 0.443 283 D N -1.748 118.660 120.400 0.014 0.000 2.454 283 D HA 0.419 5.059 4.640 0.000 0.000 0.247 283 D C -2.360 173.951 176.300 0.018 0.000 1.129 283 D CA -1.922 52.087 54.000 0.014 0.000 0.877 283 D CB 1.431 42.240 40.800 0.016 0.000 1.082 283 D HN -0.045 nan 8.370 nan 0.000 0.537 284 P HA 0.039 nan 4.420 nan 0.000 0.234 284 P C 1.011 178.325 177.300 0.024 0.000 1.167 284 P CA 0.530 63.641 63.100 0.018 0.000 0.763 284 P CB 0.323 32.029 31.700 0.010 0.000 0.835 285 R N -0.978 119.535 120.500 0.021 0.000 2.236 285 R HA 0.063 4.403 4.340 0.000 0.000 0.208 285 R C 1.527 177.846 176.300 0.031 0.000 1.036 285 R CA 0.447 56.561 56.100 0.023 0.000 1.001 285 R CB -0.455 29.855 30.300 0.018 0.000 0.896 285 R HN 0.216 nan 8.270 nan 0.000 0.464 286 N N 0.537 119.257 118.700 0.034 0.000 2.512 286 N HA -0.078 4.662 4.740 0.000 0.000 0.183 286 N C 1.592 177.134 175.510 0.053 0.000 1.073 286 N CA 0.620 53.695 53.050 0.042 0.000 0.911 286 N CB 0.228 38.735 38.487 0.034 0.000 0.964 286 N HN 0.032 nan 8.380 nan 0.000 0.447 287 V N 1.455 121.401 119.914 0.054 0.000 2.295 287 V HA -0.216 3.904 4.120 0.000 0.000 0.246 287 V C 1.648 177.787 176.094 0.076 0.000 1.049 287 V CA 1.689 64.032 62.300 0.072 0.000 1.024 287 V CB -0.402 31.462 31.823 0.067 0.000 0.648 287 V HN 0.161 nan 8.190 nan 0.000 0.447 288 D N 0.064 120.498 120.400 0.056 0.000 2.117 288 D HA -0.120 4.520 4.640 0.000 0.000 0.197 288 D C 2.049 178.374 176.300 0.041 0.000 0.987 288 D CA 1.321 55.347 54.000 0.043 0.000 0.829 288 D CB -0.271 40.544 40.800 0.026 0.000 0.961 288 D HN 0.398 nan 8.370 nan 0.000 0.460 289 I N 0.952 121.555 120.570 0.056 0.000 2.226 289 I HA -0.250 3.920 4.170 0.000 0.000 0.245 289 I C 2.401 178.625 176.117 0.179 0.000 1.100 289 I CA 1.003 62.357 61.300 0.090 0.000 1.374 289 I CB -0.269 37.804 38.000 0.121 0.000 1.057 289 I HN -0.060 nan 8.210 nan 0.000 0.413 290 A N 0.730 123.636 122.820 0.144 0.000 1.933 290 A HA -0.152 4.168 4.320 0.000 0.000 0.218 290 A C 2.117 179.765 177.584 0.107 0.000 1.175 290 A CA 1.315 53.435 52.037 0.138 0.000 0.628 290 A CB -0.537 18.511 19.000 0.080 0.000 0.814 290 A HN 0.280 nan 8.150 nan 0.000 0.444 291 L N 0.160 121.430 121.223 0.077 0.000 2.141 291 L HA -0.116 4.224 4.340 0.000 0.000 0.209 291 L C 2.297 179.157 176.870 -0.017 0.000 1.094 291 L CA 1.763 56.624 54.840 0.034 0.000 0.763 291 L CB -1.224 40.873 42.059 0.064 0.000 0.908 291 L HN 0.502 nan 8.230 nan 0.000 0.437 292 E N -1.678 118.496 120.200 -0.043 0.000 2.077 292 E HA -0.239 4.112 4.350 0.000 0.000 0.193 292 E C 2.174 178.622 176.600 -0.253 0.000 0.989 292 E CA 1.270 57.575 56.400 -0.158 0.000 0.800 292 E CB -0.211 29.352 29.700 -0.228 0.000 0.746 292 E HN 0.432 nan 8.360 nan 0.000 0.452 293 Y N 0.473 120.661 120.300 -0.185 0.000 2.200 293 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 293 Y C 2.237 178.062 175.900 -0.124 0.000 1.137 293 Y CA 0.794 58.729 58.100 -0.276 0.000 1.163 293 Y CB -0.271 38.066 38.460 -0.204 0.000 0.988 293 Y HN 0.070 nan 8.280 nan 0.000 0.518 294 L N 0.027 121.287 121.223 0.062 0.000 2.012 294 L HA -0.103 4.237 4.340 0.000 0.000 0.210 294 L C 2.403 179.259 176.870 -0.023 0.000 1.073 294 L CA 2.230 57.058 54.840 -0.019 0.000 0.748 294 L CB -1.304 40.647 42.059 -0.181 0.000 0.891 294 L HN 0.214 nan 8.230 nan 0.000 0.431 295 G N -0.577 108.193 108.800 -0.050 0.000 2.476 295 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 295 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 295 G C 1.634 176.520 174.900 -0.023 0.000 1.164 295 G CA 1.016 46.087 45.100 -0.048 0.000 0.768 295 G HN 0.478 nan 8.290 nan 0.000 0.560 296 K N 0.728 121.106 120.400 -0.037 0.000 2.217 296 K HA 0.049 4.369 4.320 0.000 0.000 0.202 296 K C 1.872 178.610 176.600 0.230 0.000 1.051 296 K CA 0.679 56.984 56.287 0.030 0.000 0.952 296 K CB -0.028 32.396 32.500 -0.126 0.000 0.736 296 K HN 0.435 nan 8.250 nan 0.000 0.453 297 S N 0.717 116.605 115.700 0.313 0.000 2.634 297 S HA 0.161 4.631 4.470 0.000 0.000 0.261 297 S C 0.520 175.172 174.600 0.087 0.000 1.271 297 S CA -0.473 57.911 58.200 0.307 0.000 0.985 297 S CB 1.082 64.481 63.200 0.332 0.000 0.968 297 S HN -0.117 nan 8.310 nan 0.000 0.568 298 K N 0.726 121.134 120.400 0.014 0.000 2.570 298 K HA 0.361 4.682 4.320 0.000 0.000 0.210 298 K C 1.454 178.002 176.600 -0.087 0.000 1.048 298 K CA 0.310 56.566 56.287 -0.051 0.000 1.167 298 K CB -0.461 31.987 32.500 -0.087 0.000 0.892 298 K HN 0.733 nan 8.250 nan 0.000 0.480 299 G N 1.254 110.035 108.800 -0.031 0.000 2.453 299 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 299 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 299 G C 1.338 176.213 174.900 -0.042 0.000 1.201 299 G CA 0.559 45.659 45.100 0.000 0.000 0.784 299 G HN 0.249 nan 8.290 nan 0.000 0.545 300 I N 0.854 121.379 120.570 -0.076 0.000 2.208 300 I HA -0.214 3.957 4.170 0.000 0.000 0.245 300 I C 2.847 178.925 176.117 -0.065 0.000 1.097 300 I CA 1.429 62.693 61.300 -0.060 0.000 1.363 300 I CB -1.241 36.722 38.000 -0.062 0.000 1.051 300 I HN 0.229 nan 8.210 nan 0.000 0.413 301 Q N 0.623 120.366 119.800 -0.095 0.000 2.046 301 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 301 Q C 2.417 178.304 176.000 -0.188 0.000 0.975 301 Q CA 1.468 57.203 55.803 -0.114 0.000 0.836 301 Q CB -0.264 28.412 28.738 -0.103 0.000 0.896 301 Q HN 0.432 nan 8.270 nan 0.000 0.428 302 R N -0.040 120.262 120.500 -0.331 0.000 2.092 302 R HA 0.001 4.341 4.340 0.000 0.000 0.231 302 R C 2.261 178.239 176.300 -0.537 0.000 1.119 302 R CA 1.042 56.773 56.100 -0.614 0.000 0.970 302 R CB -0.454 29.135 30.300 -1.185 0.000 0.864 302 R HN 0.248 nan 8.270 nan 0.000 0.440 303 A N 1.529 124.187 122.820 -0.269 0.000 1.883 303 A HA -0.239 4.081 4.320 0.000 0.000 0.217 303 A C 2.152 179.760 177.584 0.040 0.000 1.186 303 A CA 1.690 53.780 52.037 0.087 0.000 0.624 303 A CB -0.536 18.565 19.000 0.169 0.000 0.822 303 A HN 0.289 nan 8.150 nan 0.000 0.444 304 R N -0.752 119.739 120.500 -0.016 0.000 2.083 304 R HA -0.195 4.145 4.340 0.000 0.000 0.237 304 R C 2.069 178.355 176.300 -0.024 0.000 1.137 304 R CA 1.842 57.935 56.100 -0.010 0.000 0.951 304 R CB -0.293 29.993 30.300 -0.023 0.000 0.851 304 R HN 0.380 nan 8.270 nan 0.000 0.434 305 E N 0.772 120.929 120.200 -0.073 0.000 2.085 305 E HA -0.202 4.148 4.350 0.000 0.000 0.194 305 E C 1.836 178.402 176.600 -0.057 0.000 0.994 305 E CA 1.189 57.540 56.400 -0.082 0.000 0.801 305 E CB -0.370 29.246 29.700 -0.140 0.000 0.743 305 E HN 0.331 nan 8.360 nan 0.000 0.453 306 L N 0.197 121.402 121.223 -0.031 0.000 2.046 306 L HA -0.062 4.278 4.340 0.000 0.000 0.208 306 L C 2.146 179.060 176.870 0.073 0.000 1.077 306 L CA 2.232 57.092 54.840 0.033 0.000 0.747 306 L CB -0.934 41.240 42.059 0.192 0.000 0.896 306 L HN 0.100 nan 8.230 nan 0.000 0.432 307 A N -0.613 122.280 122.820 0.122 0.000 1.877 307 A HA -0.265 4.055 4.320 0.000 0.000 0.216 307 A C 2.310 179.941 177.584 0.079 0.000 1.186 307 A CA 2.248 54.371 52.037 0.143 0.000 0.620 307 A CB -0.647 18.409 19.000 0.094 0.000 0.822 307 A HN 0.532 nan 8.150 nan 0.000 0.443 308 M N -1.058 118.557 119.600 0.025 0.000 2.202 308 M HA -0.168 4.312 4.480 0.000 0.000 0.262 308 M C 2.158 178.447 176.300 -0.019 0.000 1.063 308 M CA 1.529 56.829 55.300 0.001 0.000 1.097 308 M CB -0.252 32.342 32.600 -0.010 0.000 1.382 308 M HN 0.453 nan 8.290 nan 0.000 0.413 309 E N -0.345 119.825 120.200 -0.050 0.000 2.072 309 E HA -0.163 4.187 4.350 0.000 0.000 0.190 309 E C 1.933 178.464 176.600 -0.115 0.000 0.982 309 E CA 1.132 57.469 56.400 -0.106 0.000 0.803 309 E CB -0.093 29.504 29.700 -0.171 0.000 0.755 309 E HN 0.563 nan 8.360 nan 0.000 0.453 310 H N 0.227 119.291 119.070 -0.010 0.000 2.293 310 H HA -0.081 4.475 4.556 0.000 0.000 0.300 310 H C 2.026 177.319 175.328 -0.058 0.000 1.082 310 H CA 1.474 57.506 56.048 -0.027 0.000 1.308 310 H CB -0.412 29.340 29.762 -0.015 0.000 1.375 310 H HN 0.211 nan 8.280 nan 0.000 0.495 311 A N 1.181 124.040 122.820 0.064 0.000 1.948 311 A HA -0.251 4.069 4.320 0.000 0.000 0.220 311 A C 2.336 179.886 177.584 -0.057 0.000 1.177 311 A CA 1.960 53.980 52.037 -0.028 0.000 0.636 311 A CB -0.865 18.111 19.000 -0.039 0.000 0.815 311 A HN 0.561 nan 8.150 nan 0.000 0.449 312 N N -0.394 118.283 118.700 -0.038 0.000 2.084 312 N HA -0.116 4.624 4.740 0.000 0.000 0.190 312 N C 1.648 177.152 175.510 -0.009 0.000 1.030 312 N CA 1.448 54.478 53.050 -0.033 0.000 0.849 312 N CB -0.283 38.189 38.487 -0.025 0.000 1.012 312 N HN 0.469 nan 8.380 nan 0.000 0.423 313 L N 0.729 121.953 121.223 0.002 0.000 2.131 313 L HA -0.131 4.209 4.340 0.000 0.000 0.210 313 L C 2.545 179.438 176.870 0.039 0.000 1.092 313 L CA 0.704 55.559 54.840 0.025 0.000 0.759 313 L CB -0.497 41.585 42.059 0.038 0.000 0.903 313 L HN 0.210 nan 8.230 nan 0.000 0.435 314 A N 0.327 123.147 122.820 0.001 0.000 1.858 314 A HA -0.177 4.143 4.320 0.000 0.000 0.216 314 A C 2.586 180.276 177.584 0.176 0.000 1.190 314 A CA 1.804 53.835 52.037 -0.010 0.000 0.617 314 A CB -0.852 17.962 19.000 -0.311 0.000 0.827 314 A HN 0.370 nan 8.150 nan 0.000 0.443 315 A N -0.148 122.726 122.820 0.090 0.000 1.908 315 A HA 0.093 4.413 4.320 0.000 0.000 0.218 315 A C 2.516 180.151 177.584 0.085 0.000 1.181 315 A CA 2.371 54.464 52.037 0.093 0.000 0.627 315 A CB -1.106 17.891 19.000 -0.005 0.000 0.818 315 A HN 1.161 nan 8.150 nan 0.000 0.445 316 A N -0.206 122.652 122.820 0.063 0.000 1.940 316 A HA 0.114 4.434 4.320 0.000 0.000 0.219 316 A C 2.504 180.130 177.584 0.069 0.000 1.176 316 A CA 2.223 54.293 52.037 0.055 0.000 0.631 316 A CB -1.013 18.011 19.000 0.040 0.000 0.814 316 A HN 1.099 nan 8.150 nan 0.000 0.446 317 A N 0.080 122.960 122.820 0.101 0.000 1.877 317 A HA -0.083 4.237 4.320 0.000 0.000 0.216 317 A C 1.978 179.612 177.584 0.084 0.000 1.186 317 A CA 1.669 53.773 52.037 0.111 0.000 0.620 317 A CB -0.518 18.583 19.000 0.168 0.000 0.822 317 A HN 0.402 nan 8.150 nan 0.000 0.443 318 I N 0.217 120.839 120.570 0.087 0.000 2.264 318 I HA -0.197 3.973 4.170 0.000 0.000 0.248 318 I C 2.611 178.735 176.117 0.012 0.000 1.111 318 I CA 1.482 62.786 61.300 0.006 0.000 1.382 318 I CB -1.982 35.996 38.000 -0.036 0.000 1.060 318 I HN 0.362 nan 8.210 nan 0.000 0.418 319 G N 0.128 108.948 108.800 0.033 0.000 2.443 319 G HA2 -0.169 3.792 3.960 0.000 0.000 0.219 319 G HA3 -0.169 3.792 3.960 0.000 0.000 0.219 319 G C 1.619 176.533 174.900 0.023 0.000 1.131 319 G CA 0.815 45.932 45.100 0.028 0.000 0.775 319 G HN 0.470 nan 8.290 nan 0.000 0.547 320 S N 0.221 115.938 115.700 0.028 0.000 2.562 320 S HA 0.252 4.722 4.470 0.000 0.000 0.221 320 S C 0.979 175.590 174.600 0.019 0.000 0.975 320 S CA -0.389 57.826 58.200 0.025 0.000 0.918 320 S CB 0.040 63.260 63.200 0.033 0.000 0.772 320 S HN 0.238 nan 8.310 nan 0.000 0.531 321 L N 3.239 124.469 121.223 0.013 0.000 2.499 321 L HA 0.120 4.460 4.340 0.000 0.000 0.281 321 L C -1.814 175.058 176.870 0.003 0.000 1.234 321 L CA -1.324 53.518 54.840 0.004 0.000 0.839 321 L CB -0.224 41.829 42.059 -0.011 0.000 1.104 321 L HN 0.073 nan 8.230 nan 0.000 0.500 322 P HA 0.055 nan 4.420 nan 0.000 0.271 322 P C -0.973 176.327 177.300 -0.001 0.000 1.216 322 P CA -0.511 62.590 63.100 0.002 0.000 0.771 322 P CB 0.388 32.088 31.700 0.001 0.000 0.864 323 E N 1.066 121.266 120.200 0.001 0.000 2.442 323 E HA 0.207 4.557 4.350 0.000 0.000 0.262 323 E C -0.333 176.266 176.600 -0.002 0.000 1.004 323 E CA -0.268 56.132 56.400 0.000 0.000 0.928 323 E CB 0.147 29.848 29.700 0.002 0.000 0.937 323 E HN 0.290 nan 8.360 nan 0.000 0.446 324 T N 1.036 115.589 114.554 -0.003 0.000 2.896 324 T HA 0.156 4.506 4.350 0.000 0.000 0.297 324 T C -0.142 174.556 174.700 -0.002 0.000 1.108 324 T CA -0.690 61.408 62.100 -0.004 0.000 1.004 324 T CB 1.438 70.302 68.868 -0.007 0.000 1.159 324 T HN 0.587 nan 8.240 nan 0.000 0.499 325 D N 1.106 121.504 120.400 -0.002 0.000 2.201 325 D HA -0.009 4.631 4.640 0.000 0.000 0.209 325 D C 0.778 177.077 176.300 -0.002 0.000 0.961 325 D CA 0.160 54.159 54.000 -0.001 0.000 0.861 325 D CB -0.315 40.485 40.800 -0.001 0.000 0.997 325 D HN 0.425 nan 8.370 nan 0.000 0.486 326 N N 1.820 120.518 118.700 -0.003 0.000 2.294 326 N HA -0.138 4.602 4.740 0.000 0.000 0.263 326 N C 0.894 176.402 175.510 -0.003 0.000 1.281 326 N CA 0.337 53.385 53.050 -0.003 0.000 0.846 326 N CB 1.392 39.876 38.487 -0.005 0.000 1.061 326 N HN -0.082 nan 8.380 nan 0.000 0.478 327 E N 2.771 122.970 120.200 -0.001 0.000 2.072 327 E HA -0.120 4.231 4.350 0.000 0.000 0.190 327 E C 0.830 177.430 176.600 -0.001 0.000 0.982 327 E CA 1.334 57.733 56.400 -0.000 0.000 0.803 327 E CB -0.170 29.531 29.700 0.002 0.000 0.755 327 E HN 0.731 nan 8.360 nan 0.000 0.453 328 D N -1.345 119.054 120.400 -0.002 0.000 2.178 328 D HA -0.117 4.523 4.640 0.000 0.000 0.201 328 D C 1.685 177.980 176.300 -0.008 0.000 0.980 328 D CA 0.957 54.955 54.000 -0.003 0.000 0.842 328 D CB 0.262 41.060 40.800 -0.003 0.000 0.948 328 D HN 0.042 nan 8.370 nan 0.000 0.472 329 V N 0.222 120.130 119.914 -0.010 0.000 2.323 329 V HA -0.174 3.946 4.120 0.000 0.000 0.244 329 V C 2.230 178.314 176.094 -0.018 0.000 1.041 329 V CA 1.406 63.696 62.300 -0.017 0.000 1.025 329 V CB -0.305 31.508 31.823 -0.016 0.000 0.656 329 V HN 0.159 nan 8.190 nan 0.000 0.451 330 K N -0.086 120.308 120.400 -0.011 0.000 2.032 330 K HA -0.248 4.073 4.320 0.000 0.000 0.209 330 K C 2.383 178.980 176.600 -0.005 0.000 1.048 330 K CA 1.862 58.145 56.287 -0.007 0.000 0.927 330 K CB -0.291 32.208 32.500 -0.001 0.000 0.712 330 K HN 0.219 nan 8.250 nan 0.000 0.441 331 R N 0.358 120.857 120.500 -0.002 0.000 2.117 331 R HA -0.142 4.199 4.340 0.000 0.000 0.243 331 R C 2.405 178.703 176.300 -0.003 0.000 1.143 331 R CA 1.719 57.821 56.100 0.003 0.000 0.968 331 R CB -0.160 30.143 30.300 0.005 0.000 0.863 331 R HN 0.052 nan 8.270 nan 0.000 0.444 332 S N -0.580 115.110 115.700 -0.016 0.000 2.406 332 S HA 0.038 4.508 4.470 0.000 0.000 0.224 332 S C 1.722 176.291 174.600 -0.052 0.000 1.030 332 S CA 0.462 58.643 58.200 -0.032 0.000 0.958 332 S CB 0.063 63.240 63.200 -0.039 0.000 0.811 332 S HN 0.321 nan 8.310 nan 0.000 0.489 333 R N 0.726 121.196 120.500 -0.050 0.000 2.081 333 R HA 0.046 4.387 4.340 0.000 0.000 0.235 333 R C 2.563 178.843 176.300 -0.033 0.000 1.131 333 R CA 1.243 57.305 56.100 -0.063 0.000 0.960 333 R CB -0.233 30.040 30.300 -0.046 0.000 0.856 333 R HN 0.323 nan 8.270 nan 0.000 0.436 334 R N 0.149 120.646 120.500 -0.004 0.000 2.096 334 R HA -0.066 4.274 4.340 0.000 0.000 0.235 334 R C 2.242 178.567 176.300 0.041 0.000 1.127 334 R CA 1.317 57.433 56.100 0.025 0.000 0.968 334 R CB -0.254 30.063 30.300 0.028 0.000 0.861 334 R HN 0.207 nan 8.270 nan 0.000 0.440 335 A N 0.953 123.786 122.820 0.022 0.000 1.968 335 A HA -0.054 4.267 4.320 0.000 0.000 0.217 335 A C 2.117 179.719 177.584 0.030 0.000 1.169 335 A CA 0.822 52.879 52.037 0.033 0.000 0.638 335 A CB -0.298 18.711 19.000 0.015 0.000 0.812 335 A HN 0.155 nan 8.150 nan 0.000 0.446 336 L N -0.398 120.815 121.223 -0.017 0.000 2.093 336 L HA -0.151 4.189 4.340 0.000 0.000 0.208 336 L C 2.413 179.364 176.870 0.136 0.000 1.085 336 L CA 1.035 55.867 54.840 -0.013 0.000 0.755 336 L CB -0.460 41.404 42.059 -0.325 0.000 0.904 336 L HN 0.386 nan 8.230 nan 0.000 0.435 337 I N -0.372 120.253 120.570 0.092 0.000 2.179 337 I HA -0.323 3.847 4.170 0.000 0.000 0.242 337 I C 2.409 178.624 176.117 0.164 0.000 1.088 337 I CA 1.481 62.855 61.300 0.123 0.000 1.357 337 I CB -0.601 37.467 38.000 0.114 0.000 1.051 337 I HN 0.401 nan 8.210 nan 0.000 0.409 338 D N 1.584 122.095 120.400 0.184 0.000 2.149 338 D HA -0.219 4.421 4.640 0.000 0.000 0.194 338 D C 2.229 178.647 176.300 0.196 0.000 1.001 338 D CA 1.596 55.729 54.000 0.221 0.000 0.849 338 D CB -0.017 40.873 40.800 0.150 0.000 0.939 338 D HN 0.319 nan 8.370 nan 0.000 0.449 339 L N 0.138 121.445 121.223 0.140 0.000 2.201 339 L HA -0.118 4.222 4.340 0.000 0.000 0.212 339 L C 2.744 179.655 176.870 0.068 0.000 1.105 339 L CA 0.901 55.804 54.840 0.106 0.000 0.775 339 L CB -0.484 41.609 42.059 0.056 0.000 0.913 339 L HN 0.012 nan 8.230 nan 0.000 0.440 340 T N -1.387 113.189 114.554 0.037 0.000 2.720 340 T HA -0.211 4.139 4.350 0.000 0.000 0.268 340 T C 1.712 176.330 174.700 -0.136 0.000 1.037 340 T CA 1.751 63.795 62.100 -0.092 0.000 1.144 340 T CB -0.208 68.558 68.868 -0.170 0.000 0.864 340 T HN 0.469 nan 8.240 nan 0.000 0.444 341 H N -0.014 119.088 119.070 0.053 0.000 2.372 341 H HA 0.215 4.772 4.556 0.000 0.000 0.301 341 H C 2.547 177.899 175.328 0.040 0.000 1.065 341 H CA 0.924 56.996 56.048 0.041 0.000 1.364 341 H CB 0.024 29.809 29.762 0.040 0.000 1.406 341 H HN 0.088 nan 8.280 nan 0.000 0.521 342 R N 0.467 121.073 120.500 0.177 0.000 2.120 342 R HA -0.112 4.228 4.340 0.000 0.000 0.234 342 R C 2.136 178.488 176.300 0.086 0.000 1.123 342 R CA 0.843 57.019 56.100 0.128 0.000 0.975 342 R CB -0.315 30.081 30.300 0.161 0.000 0.866 342 R HN 0.217 nan 8.270 nan 0.000 0.446 343 V N 0.759 120.716 119.914 0.073 0.000 2.626 343 V HA -0.186 3.934 4.120 0.000 0.000 0.252 343 V C 1.819 177.913 176.094 0.001 0.000 1.067 343 V CA 1.338 63.668 62.300 0.051 0.000 1.081 343 V CB -0.126 31.737 31.823 0.067 0.000 0.686 343 V HN 0.282 nan 8.190 nan 0.000 0.468 344 I N -0.670 119.912 120.570 0.020 0.000 2.585 344 I HA -0.057 4.113 4.170 0.000 0.000 0.254 344 I C 2.438 178.563 176.117 0.014 0.000 1.129 344 I CA 1.446 62.754 61.300 0.013 0.000 1.455 344 I CB -1.635 36.382 38.000 0.029 0.000 1.111 344 I HN 0.252 nan 8.210 nan 0.000 0.433 345 T N 1.154 115.729 114.554 0.036 0.000 2.951 345 T HA -0.018 4.332 4.350 0.000 0.000 0.268 345 T C 0.970 175.677 174.700 0.013 0.000 1.073 345 T CA 0.076 62.195 62.100 0.031 0.000 1.134 345 T CB -0.178 68.721 68.868 0.051 0.000 0.884 345 T HN 0.247 nan 8.240 nan 0.000 0.479 346 R N 2.951 123.454 120.500 0.005 0.000 2.598 346 R HA 0.004 4.344 4.340 0.000 0.000 0.266 346 R C 0.652 176.945 176.300 -0.011 0.000 0.977 346 R CA 0.530 56.626 56.100 -0.006 0.000 1.097 346 R CB 0.028 30.310 30.300 -0.030 0.000 0.911 346 R HN 0.631 nan 8.270 nan 0.000 0.419 347 N N 0.000 118.698 118.700 -0.004 0.000 1.763 347 N HA 0.000 4.740 4.740 0.000 0.000 0.220 347 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 347 N CB 0.000 38.487 38.487 0.000 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667