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 1qfx_1_A DATA FIRST_RESID 14 DATA SEQUENCE KQFSQEFRDG YSILKHYGGN GPYSERVSYG IARDPPTScE VDQVIMVKRH DATA SEQUENCE GERYPSPSAG KDIEEALAKV YSIXXTEYKG DLAFLNDWTY YVPNEcYYNA DATA SEQUENCE ETTSGPYAGL LDAYNHGNDY KARYGHLWNG ETVVPFFSSG YGRVIETARK DATA SEQUENCE FGEGFFGYNY STNAALNIIS ESEVMGADSL TPTcDTXXXX TTcDNLTYQL DATA SEQUENCE PQFKVAAARL NSQNPGMNLT ASDVYNLMVM ASFELNARPF SNWINAFTQD DATA SEQUENCE EWVSFGYVED LNYYYcAGPG DKNMAAVGAV YANASLTLLN QGPKEAGSLF DATA SEQUENCE FNFAHDTNIT PILAALGVLI PNEDLPLDRV AFGNPYSIGN IVPMGGHLTI DATA SEQUENCE ERLScQATAL SDEGTYVRLV LNEAVLPFND cTSGPGYScP LANYTSILNK DATA SEQUENCE NLPDYTTTcN VSASYPQYLS FWWNYNTTTE LNYRSSPIAc QEGDAMD 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.547 176.600 -0.089 0.000 0.988 14 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 14 K CB 0.000 32.508 32.500 0.013 0.000 1.064 15 Q N 0.116 119.833 119.800 -0.139 0.000 2.083 15 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 15 Q C -0.729 174.869 176.000 -0.670 0.000 0.969 15 Q CA 1.338 56.883 55.803 -0.430 0.000 0.838 15 Q CB 0.140 28.573 28.738 -0.509 0.000 0.900 15 Q HN 0.455 nan 8.270 nan 0.000 0.436 16 F N -0.889 119.078 119.950 0.028 0.000 2.576 16 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 16 F C -0.176 175.644 175.800 0.033 0.000 1.078 16 F CA -1.073 56.949 58.000 0.037 0.000 0.921 16 F CB 1.853 40.898 39.000 0.074 0.000 1.232 16 F HN -0.271 nan 8.300 nan 0.000 0.459 17 S N 0.767 116.581 115.700 0.190 0.000 2.565 17 S HA 0.190 4.660 4.470 -0.000 0.000 0.274 17 S C 0.449 175.132 174.600 0.139 0.000 1.309 17 S CA -0.312 57.935 58.200 0.078 0.000 1.043 17 S CB 0.964 64.137 63.200 -0.045 0.000 0.939 17 S HN 0.773 nan 8.310 nan 0.000 0.504 18 Q N 1.668 121.561 119.800 0.156 0.000 2.360 18 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 18 Q C -0.297 175.894 176.000 0.318 0.000 0.915 18 Q CA 0.331 56.299 55.803 0.275 0.000 0.943 18 Q CB 0.374 29.221 28.738 0.182 0.000 1.064 18 Q HN 0.703 nan 8.270 nan 0.000 0.511 19 E N 0.456 120.723 120.200 0.111 0.000 2.259 19 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 19 E C -1.095 175.434 176.600 -0.120 0.000 1.027 19 E CA -0.172 56.279 56.400 0.085 0.000 0.838 19 E CB 0.790 30.495 29.700 0.009 0.000 1.066 19 E HN 0.008 nan 8.360 nan 0.000 0.401 20 F N 2.403 122.397 119.950 0.073 0.000 2.552 20 F HA 0.278 4.805 4.527 -0.000 0.000 0.369 20 F C 0.833 176.704 175.800 0.118 0.000 1.112 20 F CA -0.631 57.409 58.000 0.068 0.000 1.129 20 F CB 0.827 39.849 39.000 0.036 0.000 1.360 20 F HN 0.260 nan 8.300 nan 0.000 0.473 21 R N 0.225 120.815 120.500 0.149 0.000 2.397 21 R HA 0.109 4.449 4.340 -0.000 0.000 0.241 21 R C 0.816 177.242 176.300 0.210 0.000 0.914 21 R CA 0.129 56.393 56.100 0.274 0.000 1.071 21 R CB 0.015 30.421 30.300 0.178 0.000 1.116 21 R HN 0.420 nan 8.270 nan 0.000 0.524 22 D N 1.031 121.485 120.400 0.089 0.000 2.158 22 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 22 D C 1.843 178.153 176.300 0.016 0.000 0.995 22 D CA 1.792 55.812 54.000 0.033 0.000 0.846 22 D CB -0.300 40.497 40.800 -0.004 0.000 0.941 22 D HN 0.360 nan 8.370 nan 0.000 0.456 23 G N -0.821 107.967 108.800 -0.019 0.000 2.479 23 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 23 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 23 G C 1.118 176.008 174.900 -0.018 0.000 1.115 23 G CA 0.408 45.453 45.100 -0.091 0.000 0.757 23 G HN 0.319 nan 8.290 nan 0.000 0.560 24 Y N 0.782 121.154 120.300 0.120 0.000 2.544 24 Y HA 0.256 4.806 4.550 -0.000 0.000 0.286 24 Y C 1.996 177.970 175.900 0.124 0.000 1.141 24 Y CA -0.177 58.003 58.100 0.134 0.000 1.299 24 Y CB -0.095 38.408 38.460 0.072 0.000 1.030 24 Y HN 0.099 nan 8.280 nan 0.000 0.543 25 S N 0.949 116.756 115.700 0.177 0.000 2.544 25 S HA -0.022 4.448 4.470 -0.000 0.000 0.290 25 S C 1.432 176.037 174.600 0.007 0.000 1.276 25 S CA -0.423 57.804 58.200 0.044 0.000 1.075 25 S CB 0.024 63.194 63.200 -0.050 0.000 0.849 25 S HN 0.224 nan 8.310 nan 0.000 0.494 26 I N 5.820 126.337 120.570 -0.088 0.000 2.567 26 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 26 I C 1.981 177.766 176.117 -0.553 0.000 1.184 26 I CA 1.051 62.197 61.300 -0.257 0.000 1.451 26 I CB -1.249 36.448 38.000 -0.505 0.000 1.089 26 I HN 0.712 nan 8.210 nan 0.000 0.441 27 L N 0.357 121.279 121.223 -0.502 0.000 2.261 27 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 27 L C 1.690 178.018 176.870 -0.903 0.000 1.114 27 L CA 1.092 55.488 54.840 -0.739 0.000 0.777 27 L CB -0.593 41.275 42.059 -0.317 0.000 0.910 27 L HN 0.190 nan 8.230 nan 0.000 0.440 28 K N -1.019 118.988 120.400 -0.656 0.000 2.397 28 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 28 K C 0.295 176.418 176.600 -0.795 0.000 1.022 28 K CA 0.249 56.144 56.287 -0.654 0.000 1.141 28 K CB 0.211 32.368 32.500 -0.573 0.000 0.857 28 K HN 0.320 nan 8.250 nan 0.000 0.514 29 H N -0.146 118.701 119.070 -0.372 0.000 2.637 29 H HA 0.107 4.663 4.556 -0.000 0.000 0.245 29 H C -0.542 174.949 175.328 0.271 0.000 1.190 29 H CA -0.161 55.879 56.048 -0.013 0.000 0.934 29 H CB 0.308 30.154 29.762 0.141 0.000 1.950 29 H HN 0.121 nan 8.280 nan 0.000 0.614 30 Y N -1.916 118.575 120.300 0.318 0.000 2.750 30 Y HA 0.481 5.031 4.550 -0.000 0.000 0.247 30 Y C 0.928 176.945 175.900 0.194 0.000 1.098 30 Y CA -1.305 57.080 58.100 0.475 0.000 1.120 30 Y CB -0.269 38.457 38.460 0.442 0.000 1.210 30 Y HN 0.231 nan 8.280 nan 0.000 0.601 31 G N 1.678 110.658 108.800 0.300 0.000 2.611 31 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.301 31 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.301 31 G C 1.007 176.040 174.900 0.221 0.000 1.233 31 G CA 0.577 45.807 45.100 0.216 0.000 0.993 31 G HN 1.292 nan 8.290 nan 0.000 0.553 32 G N -0.182 108.753 108.800 0.226 0.000 3.690 32 G HA2 0.385 4.345 3.960 -0.000 0.000 0.283 32 G HA3 0.385 4.345 3.960 -0.000 0.000 0.283 32 G C 1.035 175.937 174.900 0.002 0.000 1.057 32 G CA 1.076 46.237 45.100 0.103 0.000 0.821 32 G HN 0.489 nan 8.290 nan 0.000 0.526 33 N N 1.003 119.614 118.700 -0.148 0.000 2.216 33 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 33 N C 1.486 176.368 175.510 -1.047 0.000 1.017 33 N CA 0.935 53.568 53.050 -0.697 0.000 0.861 33 N CB 0.166 38.242 38.487 -0.685 0.000 0.986 33 N HN 0.343 nan 8.380 nan 0.000 0.428 34 G N 0.452 108.504 108.800 -1.246 0.000 2.642 34 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 34 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 34 G C -2.654 171.936 174.900 -0.516 0.000 1.345 34 G CA -1.187 43.160 45.100 -1.256 0.000 1.043 34 G HN -0.080 nan 8.290 nan 0.000 0.528 35 P HA -0.034 nan 4.420 nan 0.000 0.266 35 P C -0.574 176.747 177.300 0.035 0.000 1.186 35 P CA 0.138 63.152 63.100 -0.143 0.000 0.767 35 P CB 0.174 31.596 31.700 -0.465 0.000 0.820 36 Y N 2.754 123.058 120.300 0.007 0.000 2.550 36 Y HA 0.264 4.814 4.550 -0.000 0.000 0.343 36 Y C 0.329 176.230 175.900 0.001 0.000 1.245 36 Y CA 0.803 58.903 58.100 0.001 0.000 1.462 36 Y CB 0.392 38.860 38.460 0.013 0.000 1.340 36 Y HN 0.473 nan 8.280 nan 0.000 0.604 37 S N 3.436 118.472 115.700 -1.107 0.000 2.550 37 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 37 S C -1.485 172.518 174.600 -0.996 0.000 1.145 37 S CA -1.259 56.482 58.200 -0.766 0.000 0.852 37 S CB 1.397 64.357 63.200 -0.399 0.000 1.119 37 S HN 0.742 nan 8.310 nan 0.000 0.465 38 E N 1.302 121.203 120.200 -0.499 0.000 2.360 38 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 38 E C 0.264 176.695 176.600 -0.282 0.000 1.022 38 E CA -0.312 55.914 56.400 -0.291 0.000 0.887 38 E CB 0.650 30.291 29.700 -0.099 0.000 0.990 38 E HN 0.517 nan 8.360 nan 0.000 0.426 39 R N 2.369 122.720 120.500 -0.247 0.000 2.590 39 R HA 0.061 4.401 4.340 -0.000 0.000 0.274 39 R C -0.596 175.582 176.300 -0.204 0.000 1.061 39 R CA -0.466 55.492 56.100 -0.237 0.000 1.081 39 R CB 0.554 30.724 30.300 -0.216 0.000 0.984 39 R HN 0.284 nan 8.270 nan 0.000 0.448 40 V N 3.897 123.679 119.914 -0.219 0.000 2.540 40 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 40 V C 0.676 176.613 176.094 -0.262 0.000 1.024 40 V CA 0.577 62.758 62.300 -0.199 0.000 1.105 40 V CB 1.092 32.802 31.823 -0.187 0.000 0.938 40 V HN 0.815 nan 8.190 nan 0.000 0.482 41 S N 3.851 119.440 115.700 -0.185 0.000 2.584 41 S HA 0.330 4.800 4.470 -0.000 0.000 0.273 41 S C 0.435 174.929 174.600 -0.176 0.000 1.311 41 S CA -0.436 57.656 58.200 -0.180 0.000 1.034 41 S CB 0.431 63.598 63.200 -0.055 0.000 0.939 41 S HN 0.547 nan 8.310 nan 0.000 0.513 42 Y N 2.406 122.689 120.300 -0.028 0.000 2.546 42 Y HA 0.252 4.802 4.550 -0.000 0.000 0.287 42 Y C 2.039 177.908 175.900 -0.051 0.000 1.158 42 Y CA 0.388 58.456 58.100 -0.053 0.000 1.307 42 Y CB -0.146 38.262 38.460 -0.087 0.000 1.036 42 Y HN 0.977 nan 8.280 nan 0.000 0.532 43 G N -0.125 108.735 108.800 0.099 0.000 2.201 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 43 G C 0.204 175.155 174.900 0.085 0.000 0.994 43 G CA -0.187 44.958 45.100 0.074 0.000 0.644 43 G HN 0.202 nan 8.290 nan 0.000 0.508 44 I N 2.356 122.986 120.570 0.100 0.000 2.618 44 I HA 0.391 4.561 4.170 -0.000 0.000 0.284 44 I C 1.384 177.576 176.117 0.126 0.000 1.146 44 I CA 0.184 61.568 61.300 0.139 0.000 1.425 44 I CB 1.033 39.129 38.000 0.160 0.000 1.383 44 I HN 0.373 nan 8.210 nan 0.000 0.562 45 A N 5.879 128.776 122.820 0.127 0.000 2.546 45 A HA 0.034 4.354 4.320 -0.000 0.000 0.243 45 A C 1.404 179.041 177.584 0.089 0.000 1.063 45 A CA -0.193 51.900 52.037 0.092 0.000 0.757 45 A CB 0.179 19.226 19.000 0.077 0.000 0.991 45 A HN 0.859 nan 8.150 nan 0.000 0.503 46 R N 1.657 122.201 120.500 0.073 0.000 2.115 46 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 46 R C -0.067 176.270 176.300 0.062 0.000 1.100 46 R CA 1.493 57.638 56.100 0.074 0.000 0.980 46 R CB -0.127 30.214 30.300 0.067 0.000 0.875 46 R HN 0.791 nan 8.270 nan 0.000 0.445 47 D N 1.128 121.552 120.400 0.041 0.000 2.344 47 D HA 0.156 4.796 4.640 -0.000 0.000 0.244 47 D C -2.232 174.087 176.300 0.032 0.000 1.134 47 D CA -1.629 52.384 54.000 0.022 0.000 0.930 47 D CB 0.254 41.055 40.800 0.002 0.000 1.175 47 D HN 0.067 nan 8.370 nan 0.000 0.437 48 P HA 0.137 nan 4.420 nan 0.000 0.265 48 P C -2.364 174.940 177.300 0.006 0.000 1.193 48 P CA -0.626 62.490 63.100 0.028 0.000 0.765 48 P CB -0.197 31.519 31.700 0.028 0.000 0.823 49 P HA 0.035 nan 4.420 nan 0.000 0.269 49 P C -0.178 177.103 177.300 -0.031 0.000 1.217 49 P CA 0.134 63.217 63.100 -0.028 0.000 0.783 49 P CB 0.184 31.844 31.700 -0.067 0.000 0.898 50 T N 1.542 116.076 114.554 -0.033 0.000 2.940 50 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 50 T C 0.849 175.528 174.700 -0.035 0.000 1.056 50 T CA 1.055 63.137 62.100 -0.030 0.000 1.137 50 T CB -0.353 68.499 68.868 -0.027 0.000 0.976 50 T HN 0.530 nan 8.240 nan 0.000 0.547 51 S N -0.645 115.040 115.700 -0.025 0.000 2.659 51 S HA -0.157 4.313 4.470 -0.000 0.000 0.264 51 S C 0.408 175.003 174.600 -0.008 0.000 1.310 51 S CA 0.715 58.904 58.200 -0.018 0.000 1.262 51 S CB -1.669 61.515 63.200 -0.027 0.000 1.548 51 S HN 0.863 nan 8.310 nan 0.000 0.657 52 c N 1.533 120.128 118.600 -0.009 0.000 2.913 52 c HA 0.858 5.428 4.570 -0.000 0.000 0.322 52 c C -0.159 173.939 174.090 0.014 0.000 1.292 52 c CA -0.744 55.593 56.329 0.013 0.000 1.649 52 c CB 1.772 44.286 42.510 0.008 0.000 2.139 52 c HN 0.710 nan 8.230 nan 0.000 0.475 53 E N -0.593 119.630 120.200 0.038 0.000 2.375 53 E HA 0.561 4.911 4.350 -0.000 0.000 0.280 53 E C -1.881 174.781 176.600 0.102 0.000 0.972 53 E CA -0.726 55.699 56.400 0.040 0.000 0.782 53 E CB 0.945 30.645 29.700 0.000 0.000 1.229 53 E HN 0.255 nan 8.360 nan 0.000 0.439 54 V N 2.612 122.627 119.914 0.168 0.000 2.508 54 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 54 V C 0.177 176.413 176.094 0.237 0.000 1.041 54 V CA 0.408 62.832 62.300 0.207 0.000 1.016 54 V CB 0.732 32.737 31.823 0.303 0.000 0.984 54 V HN 0.906 nan 8.190 nan 0.000 0.478 55 D N 2.539 123.013 120.400 0.124 0.000 2.433 55 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 55 D C 0.345 176.659 176.300 0.023 0.000 1.114 55 D CA 0.004 54.061 54.000 0.096 0.000 0.837 55 D CB 0.573 41.419 40.800 0.078 0.000 0.984 55 D HN 0.573 nan 8.370 nan 0.000 0.505 56 Q N 0.071 119.857 119.800 -0.023 0.000 2.403 56 Q HA 0.464 4.804 4.340 -0.000 0.000 0.267 56 Q C -2.267 173.636 176.000 -0.161 0.000 0.991 56 Q CA -0.690 55.063 55.803 -0.084 0.000 0.906 56 Q CB 2.437 31.140 28.738 -0.059 0.000 1.422 56 Q HN -0.052 nan 8.270 nan 0.000 0.400 57 V N 4.915 124.681 119.914 -0.247 0.000 2.588 57 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 57 V C -0.623 175.326 176.094 -0.241 0.000 1.042 57 V CA -0.513 61.585 62.300 -0.338 0.000 0.877 57 V CB 1.857 33.283 31.823 -0.662 0.000 0.996 57 V HN 0.676 nan 8.190 nan 0.000 0.425 58 I N 5.624 126.084 120.570 -0.184 0.000 2.476 58 I HA 0.514 4.684 4.170 -0.000 0.000 0.281 58 I C -0.420 175.691 176.117 -0.009 0.000 1.040 58 I CA -0.105 61.088 61.300 -0.178 0.000 1.094 58 I CB 1.494 39.274 38.000 -0.367 0.000 1.219 58 I HN 0.567 nan 8.210 nan 0.000 0.450 59 M N 7.216 126.855 119.600 0.066 0.000 2.535 59 M HA 0.680 5.160 4.480 -0.000 0.000 0.314 59 M C -2.038 174.303 176.300 0.069 0.000 1.153 59 M CA -0.709 54.660 55.300 0.115 0.000 0.924 59 M CB 2.812 35.500 32.600 0.146 0.000 1.710 59 M HN 0.360 nan 8.290 nan 0.000 0.451 60 V N 5.498 125.429 119.914 0.030 0.000 2.409 60 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 60 V C -1.339 174.681 176.094 -0.123 0.000 1.017 60 V CA -0.474 61.784 62.300 -0.070 0.000 0.841 60 V CB 1.760 33.509 31.823 -0.124 0.000 1.003 60 V HN 0.962 nan 8.190 nan 0.000 0.426 61 K N 6.392 126.621 120.400 -0.285 0.000 2.221 61 K HA 0.565 4.885 4.320 -0.000 0.000 0.258 61 K C -0.147 176.434 176.600 -0.032 0.000 0.944 61 K CA -0.848 55.362 56.287 -0.129 0.000 0.823 61 K CB 1.629 33.980 32.500 -0.248 0.000 1.113 61 K HN 0.840 nan 8.250 nan 0.000 0.431 62 R N 2.426 122.923 120.500 -0.004 0.000 2.582 62 R HA 0.051 4.391 4.340 -0.000 0.000 0.271 62 R C -0.250 176.020 176.300 -0.050 0.000 1.078 62 R CA -0.118 55.926 56.100 -0.094 0.000 1.127 62 R CB 0.323 30.514 30.300 -0.182 0.000 1.038 62 R HN 0.808 nan 8.270 nan 0.000 0.500 63 H N 0.369 119.491 119.070 0.087 0.000 2.964 63 H HA 0.199 4.755 4.556 -0.000 0.000 0.368 63 H C 0.601 176.005 175.328 0.125 0.000 1.212 63 H CA 0.013 56.126 56.048 0.108 0.000 1.421 63 H CB 0.127 29.934 29.762 0.075 0.000 1.385 63 H HN 0.740 nan 8.280 nan 0.000 0.614 64 G N 0.225 109.186 108.800 0.269 0.000 2.553 64 G HA2 0.194 4.154 3.960 -0.000 0.000 0.278 64 G HA3 0.194 4.154 3.960 -0.000 0.000 0.278 64 G C -0.622 174.437 174.900 0.265 0.000 1.349 64 G CA -0.887 44.333 45.100 0.200 0.000 1.037 64 G HN 0.765 nan 8.290 nan 0.000 0.508 65 E N -0.226 120.071 120.200 0.162 0.000 2.465 65 E HA 0.295 4.645 4.350 -0.000 0.000 0.260 65 E C 0.777 177.453 176.600 0.125 0.000 0.980 65 E CA 0.666 57.138 56.400 0.121 0.000 0.927 65 E CB 0.414 30.144 29.700 0.050 0.000 0.934 65 E HN 0.559 nan 8.360 nan 0.000 0.459 66 R N 1.218 121.826 120.500 0.180 0.000 2.885 66 R HA 0.495 4.835 4.340 -0.000 0.000 0.260 66 R C -0.928 175.505 176.300 0.222 0.000 1.107 66 R CA -0.932 55.263 56.100 0.159 0.000 0.978 66 R CB 0.531 30.978 30.300 0.244 0.000 1.227 66 R HN 0.303 nan 8.270 nan 0.000 0.473 67 Y N 0.106 120.584 120.300 0.297 0.000 2.298 67 Y HA 0.329 4.878 4.550 -0.000 0.000 0.329 67 Y C -1.832 174.151 175.900 0.137 0.000 1.293 67 Y CA -1.996 56.265 58.100 0.268 0.000 1.388 67 Y CB 0.267 38.840 38.460 0.188 0.000 1.309 67 Y HN 0.450 nan 8.280 nan 0.000 0.544 68 P HA 0.025 nan 4.420 nan 0.000 0.271 68 P C -0.681 176.622 177.300 0.004 0.000 1.244 68 P CA -0.274 62.557 63.100 -0.448 0.000 0.793 68 P CB 0.420 31.857 31.700 -0.438 0.000 0.984 69 S N 0.319 115.945 115.700 -0.124 0.000 2.645 69 S HA 0.271 4.741 4.470 -0.000 0.000 0.266 69 S C -1.812 172.612 174.600 -0.294 0.000 1.258 69 S CA -0.888 57.280 58.200 -0.053 0.000 0.990 69 S CB -0.073 63.116 63.200 -0.019 0.000 0.967 69 S HN 0.225 nan 8.310 nan 0.000 0.556 70 P HA -0.131 nan 4.420 nan 0.000 0.215 70 P C 1.935 179.015 177.300 -0.367 0.000 1.157 70 P CA 1.924 64.815 63.100 -0.348 0.000 0.868 70 P CB -0.200 31.447 31.700 -0.090 0.000 0.788 71 S N -0.455 115.119 115.700 -0.211 0.000 2.368 71 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 71 S C 2.148 176.633 174.600 -0.192 0.000 1.030 71 S CA 1.257 59.360 58.200 -0.163 0.000 0.999 71 S CB -1.569 61.573 63.200 -0.097 0.000 0.844 71 S HN 0.105 nan 8.310 nan 0.000 0.459 72 A N 1.968 124.661 122.820 -0.211 0.000 1.933 72 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 72 A C 2.410 179.840 177.584 -0.258 0.000 1.175 72 A CA 1.604 53.529 52.037 -0.187 0.000 0.628 72 A CB -1.762 17.131 19.000 -0.178 0.000 0.814 72 A HN 0.672 nan 8.150 nan 0.000 0.444 73 G N -0.346 108.147 108.800 -0.511 0.000 2.422 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 73 G C 1.622 176.355 174.900 -0.278 0.000 1.146 73 G CA 1.197 45.927 45.100 -0.616 0.000 0.769 73 G HN 0.604 nan 8.290 nan 0.000 0.547 74 K N 0.400 120.638 120.400 -0.270 0.000 2.002 74 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 74 K C 1.991 178.537 176.600 -0.090 0.000 1.048 74 K CA 1.717 57.928 56.287 -0.127 0.000 0.930 74 K CB -0.206 32.227 32.500 -0.111 0.000 0.714 74 K HN 0.108 nan 8.250 nan 0.000 0.438 75 D N 0.863 121.205 120.400 -0.096 0.000 2.117 75 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 75 D C 2.009 178.263 176.300 -0.077 0.000 0.987 75 D CA 1.137 55.099 54.000 -0.065 0.000 0.829 75 D CB -0.194 40.580 40.800 -0.044 0.000 0.961 75 D HN 0.312 nan 8.370 nan 0.000 0.460 76 I N 0.971 121.482 120.570 -0.098 0.000 2.179 76 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 76 I C 2.278 178.291 176.117 -0.173 0.000 1.088 76 I CA 1.199 62.421 61.300 -0.130 0.000 1.357 76 I CB -0.177 37.776 38.000 -0.078 0.000 1.051 76 I HN -0.015 nan 8.210 nan 0.000 0.409 77 E N 0.533 120.649 120.200 -0.139 0.000 2.077 77 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 77 E C 2.093 178.654 176.600 -0.066 0.000 0.989 77 E CA 1.260 57.586 56.400 -0.123 0.000 0.800 77 E CB -0.026 29.651 29.700 -0.039 0.000 0.746 77 E HN 0.490 nan 8.360 nan 0.000 0.452 78 E N 0.272 120.443 120.200 -0.049 0.000 2.077 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 78 E C 2.041 178.626 176.600 -0.025 0.000 0.989 78 E CA 0.899 57.285 56.400 -0.023 0.000 0.800 78 E CB -0.090 29.599 29.700 -0.018 0.000 0.746 78 E HN 0.235 nan 8.360 nan 0.000 0.452 79 A N 1.014 123.802 122.820 -0.055 0.000 1.898 79 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 79 A C 2.142 179.681 177.584 -0.076 0.000 1.181 79 A CA 0.910 52.909 52.037 -0.063 0.000 0.620 79 A CB -0.517 18.422 19.000 -0.101 0.000 0.819 79 A HN 0.149 nan 8.150 nan 0.000 0.442 80 L N -0.894 120.267 121.223 -0.104 0.000 2.201 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 80 L C 3.002 179.910 176.870 0.063 0.000 1.105 80 L CA 0.749 55.541 54.840 -0.080 0.000 0.775 80 L CB -0.418 41.598 42.059 -0.071 0.000 0.913 80 L HN 0.474 nan 8.230 nan 0.000 0.440 81 A N 0.303 123.167 122.820 0.073 0.000 1.898 81 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 81 A C 2.295 179.946 177.584 0.111 0.000 1.181 81 A CA 1.412 53.523 52.037 0.123 0.000 0.620 81 A CB -0.232 18.810 19.000 0.070 0.000 0.819 81 A HN 0.300 nan 8.150 nan 0.000 0.442 82 K N -0.342 120.093 120.400 0.058 0.000 2.097 82 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 82 K C 1.853 178.490 176.600 0.062 0.000 1.049 82 K CA 1.341 57.661 56.287 0.055 0.000 0.933 82 K CB -0.388 32.133 32.500 0.035 0.000 0.717 82 K HN 0.294 nan 8.250 nan 0.000 0.442 83 V N 0.537 120.459 119.914 0.015 0.000 2.295 83 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 83 V C 1.729 177.847 176.094 0.041 0.000 1.049 83 V CA 1.639 63.922 62.300 -0.029 0.000 1.024 83 V CB -0.521 31.184 31.823 -0.197 0.000 0.648 83 V HN 0.234 nan 8.190 nan 0.000 0.447 84 Y N 0.795 121.207 120.300 0.188 0.000 2.578 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.297 84 Y C 2.379 178.370 175.900 0.153 0.000 1.176 84 Y CA 0.439 58.670 58.100 0.218 0.000 1.315 84 Y CB -0.695 37.860 38.460 0.158 0.000 1.031 84 Y HN 0.384 nan 8.280 nan 0.000 0.524 85 S N 0.144 115.980 115.700 0.228 0.000 2.851 85 S HA 0.224 4.694 4.470 -0.000 0.000 0.227 85 S C 0.381 175.035 174.600 0.090 0.000 0.958 85 S CA -0.151 58.133 58.200 0.139 0.000 0.990 85 S CB -1.728 61.528 63.200 0.093 0.000 0.790 85 S HN 0.430 nan 8.310 nan 0.000 0.509 90 E N 1.059 121.192 120.200 -0.111 0.000 2.558 90 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 90 E C -0.887 175.631 176.600 -0.136 0.000 0.968 90 E CA -0.119 56.242 56.400 -0.065 0.000 0.939 90 E CB 0.197 29.890 29.700 -0.012 0.000 0.921 90 E HN 0.570 nan 8.360 nan 0.000 0.477 91 Y N 3.860 124.137 120.300 -0.038 0.000 2.480 91 Y HA 0.056 4.606 4.550 -0.000 0.000 0.338 91 Y C 0.780 176.629 175.900 -0.085 0.000 1.220 91 Y CA 0.318 58.368 58.100 -0.083 0.000 1.430 91 Y CB 0.650 39.017 38.460 -0.156 0.000 1.311 91 Y HN 0.359 nan 8.280 nan 0.000 0.575 92 K N 1.067 121.500 120.400 0.055 0.000 2.313 92 K HA 0.626 4.946 4.320 -0.000 0.000 0.235 92 K C 0.659 177.255 176.600 -0.007 0.000 1.035 92 K CA -0.117 56.176 56.287 0.009 0.000 0.868 92 K CB 1.154 33.645 32.500 -0.014 0.000 1.232 92 K HN 0.809 nan 8.250 nan 0.000 0.459 93 G N 1.488 110.279 108.800 -0.016 0.000 2.596 93 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.295 93 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.295 93 G C 0.374 175.249 174.900 -0.042 0.000 1.240 93 G CA 0.685 45.767 45.100 -0.029 0.000 0.985 93 G HN 0.613 nan 8.290 nan 0.000 0.555 94 D N 0.507 120.867 120.400 -0.067 0.000 2.310 94 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 94 D C 2.280 178.528 176.300 -0.088 0.000 0.965 94 D CA 0.833 54.788 54.000 -0.075 0.000 0.879 94 D CB -0.036 40.690 40.800 -0.123 0.000 0.921 94 D HN 0.347 nan 8.370 nan 0.000 0.510 95 L N 0.267 121.356 121.223 -0.223 0.000 2.653 95 L HA 0.250 4.590 4.340 -0.000 0.000 0.231 95 L C 2.085 178.639 176.870 -0.526 0.000 1.153 95 L CA -0.155 54.340 54.840 -0.575 0.000 0.933 95 L CB -0.063 41.663 42.059 -0.555 0.000 1.175 95 L HN -0.086 nan 8.230 nan 0.000 0.473 96 A N 1.289 124.002 122.820 -0.178 0.000 1.978 96 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 96 A C 1.982 179.503 177.584 -0.104 0.000 1.170 96 A CA 1.583 53.579 52.037 -0.068 0.000 0.636 96 A CB -0.681 18.326 19.000 0.010 0.000 0.810 96 A HN 0.569 nan 8.150 nan 0.000 0.448 97 F N -0.497 119.359 119.950 -0.157 0.000 2.333 97 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 97 F C 1.446 177.211 175.800 -0.059 0.000 1.083 97 F CA 0.816 58.750 58.000 -0.110 0.000 1.395 97 F CB -0.794 38.102 39.000 -0.174 0.000 1.056 97 F HN 0.101 nan 8.300 nan 0.000 0.529 98 L N 0.807 121.431 121.223 -0.999 0.000 2.353 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 98 L C 1.788 178.619 176.870 -0.065 0.000 1.133 98 L CA 0.847 55.278 54.840 -0.682 0.000 0.798 98 L CB -0.818 40.485 42.059 -1.261 0.000 0.922 98 L HN 0.259 nan 8.230 nan 0.000 0.445 99 N N -0.196 118.521 118.700 0.029 0.000 2.381 99 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 99 N C 0.454 176.061 175.510 0.161 0.000 1.025 99 N CA 1.027 54.174 53.050 0.163 0.000 0.888 99 N CB -0.082 38.488 38.487 0.137 0.000 0.965 99 N HN 0.251 nan 8.380 nan 0.000 0.438 100 D N -0.808 119.704 120.400 0.186 0.000 2.772 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.326 100 D C -1.599 174.905 176.300 0.340 0.000 1.207 100 D CA -0.436 53.690 54.000 0.208 0.000 0.777 100 D CB -0.184 40.715 40.800 0.165 0.000 1.169 100 D HN 0.026 nan 8.370 nan 0.000 0.506 101 W N 1.732 123.124 121.300 0.153 0.000 3.256 101 W HA 0.523 5.183 4.660 -0.000 0.000 0.324 101 W C -1.397 175.272 176.519 0.250 0.000 1.196 101 W CA -0.591 56.901 57.345 0.245 0.000 1.206 101 W CB 1.496 31.149 29.460 0.323 0.000 1.385 101 W HN 0.048 nan 8.180 nan 0.000 0.522 102 T N 2.213 116.419 114.554 -0.579 0.000 2.861 102 T HA 0.338 4.688 4.350 -0.000 0.000 0.287 102 T C -0.939 173.099 174.700 -1.103 0.000 1.003 102 T CA -0.599 61.157 62.100 -0.574 0.000 0.977 102 T CB 1.382 70.091 68.868 -0.266 0.000 0.996 102 T HN 0.421 nan 8.240 nan 0.000 0.448 103 Y N 3.747 123.479 120.300 -0.946 0.000 2.805 103 Y HA 0.098 4.648 4.550 -0.000 0.000 0.337 103 Y C 1.101 176.731 175.900 -0.450 0.000 1.252 103 Y CA -1.175 56.484 58.100 -0.735 0.000 1.515 103 Y CB 0.316 38.586 38.460 -0.318 0.000 1.305 103 Y HN 0.815 nan 8.280 nan 0.000 0.600 104 Y N 1.588 121.637 120.300 -0.419 0.000 2.546 104 Y HA 0.349 4.899 4.550 -0.000 0.000 0.287 104 Y C 0.275 175.913 175.900 -0.437 0.000 1.158 104 Y CA -0.508 57.401 58.100 -0.318 0.000 1.307 104 Y CB -0.918 37.519 38.460 -0.038 0.000 1.036 104 Y HN 0.103 nan 8.280 nan 0.000 0.532 105 V N 4.255 123.476 119.914 -1.155 0.000 2.389 105 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 105 V C -1.240 174.443 176.094 -0.685 0.000 1.049 105 V CA -1.465 60.260 62.300 -0.959 0.000 0.932 105 V CB 0.979 32.080 31.823 -1.203 0.000 1.011 105 V HN 0.112 nan 8.190 nan 0.000 0.475 106 P HA -0.143 nan 4.420 nan 0.000 0.215 106 P C 0.027 177.181 177.300 -0.244 0.000 1.163 106 P CA 1.465 64.304 63.100 -0.436 0.000 0.894 106 P CB 0.164 31.437 31.700 -0.710 0.000 0.791 107 N N -3.983 114.601 118.700 -0.192 0.000 3.046 107 N HA 0.057 4.797 4.740 -0.000 0.000 0.243 107 N C 0.329 175.706 175.510 -0.222 0.000 1.452 107 N CA -0.770 52.206 53.050 -0.123 0.000 0.882 107 N CB 0.045 38.519 38.487 -0.021 0.000 1.425 107 N HN -0.074 nan 8.380 nan 0.000 0.517 108 E N -1.082 119.027 120.200 -0.152 0.000 2.267 108 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 108 E C 0.340 176.888 176.600 -0.087 0.000 0.998 108 E CA 1.280 57.612 56.400 -0.113 0.000 0.830 108 E CB -0.488 29.281 29.700 0.115 0.000 0.751 108 E HN 0.529 nan 8.360 nan 0.000 0.491 109 c N 0.394 118.917 118.600 -0.127 0.000 2.472 109 c HA -0.013 4.557 4.570 -0.000 0.000 0.278 109 c C 1.696 175.603 174.090 -0.306 0.000 1.447 109 c CA 0.132 56.351 56.329 -0.182 0.000 1.773 109 c CB -1.368 41.008 42.510 -0.224 0.000 1.793 109 c HN 0.458 nan 8.230 nan 0.000 0.544 110 Y N -1.603 118.506 120.300 -0.319 0.000 2.519 110 Y HA 0.105 4.655 4.550 -0.000 0.000 0.287 110 Y C 1.031 176.766 175.900 -0.276 0.000 1.128 110 Y CA 0.242 58.099 58.100 -0.406 0.000 1.282 110 Y CB -0.438 37.527 38.460 -0.825 0.000 1.027 110 Y HN 0.240 nan 8.280 nan 0.000 0.551 111 Y N 1.863 122.143 120.300 -0.033 0.000 2.712 111 Y HA -0.082 4.468 4.550 0.000 0.000 0.333 111 Y C 1.309 177.261 175.900 0.088 0.000 1.225 111 Y CA 0.148 58.269 58.100 0.036 0.000 1.499 111 Y CB 0.012 38.472 38.460 -0.001 0.000 1.288 111 Y HN 0.225 nan 8.280 nan 0.000 0.575 112 N N -1.626 117.282 118.700 0.346 0.000 2.938 112 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 112 N C -0.255 175.410 175.510 0.258 0.000 0.990 112 N CA 0.982 54.191 53.050 0.265 0.000 1.020 112 N CB -1.127 37.481 38.487 0.202 0.000 0.986 112 N HN 0.648 nan 8.380 nan 0.000 0.575 113 A N 0.955 123.968 122.820 0.321 0.000 2.304 113 A HA 0.445 4.765 4.320 -0.000 0.000 0.271 113 A C 0.512 178.282 177.584 0.310 0.000 1.091 113 A CA -0.095 52.132 52.037 0.315 0.000 0.812 113 A CB 0.517 19.736 19.000 0.365 0.000 1.056 113 A HN 0.111 nan 8.150 nan 0.000 0.489 114 E N 1.083 121.404 120.200 0.201 0.000 2.373 114 E HA 0.228 4.578 4.350 -0.000 0.000 0.267 114 E C 0.464 177.095 176.600 0.051 0.000 1.032 114 E CA 0.281 56.752 56.400 0.118 0.000 0.889 114 E CB 0.759 30.523 29.700 0.108 0.000 0.984 114 E HN 0.746 nan 8.360 nan 0.000 0.425 115 T N -1.024 113.458 114.554 -0.119 0.000 2.882 115 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 115 T C 0.719 175.386 174.700 -0.055 0.000 1.014 115 T CA -0.624 61.320 62.100 -0.260 0.000 1.049 115 T CB 0.829 69.476 68.868 -0.368 0.000 1.001 115 T HN 0.441 nan 8.240 nan 0.000 0.525 116 T N -2.237 112.303 114.554 -0.024 0.000 3.672 116 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 116 T C -0.116 174.583 174.700 -0.002 0.000 0.979 116 T CA -0.407 61.698 62.100 0.008 0.000 1.013 116 T CB -0.731 68.165 68.868 0.047 0.000 1.184 116 T HN 1.007 nan 8.240 nan 0.000 0.477 117 S N -0.571 115.119 115.700 -0.017 0.000 2.550 117 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 117 S C 0.193 174.784 174.600 -0.015 0.000 1.145 117 S CA -0.339 57.854 58.200 -0.010 0.000 0.852 117 S CB 1.442 64.643 63.200 0.002 0.000 1.119 117 S HN 1.740 nan 8.310 nan 0.000 0.465 118 G N 2.209 110.996 108.800 -0.022 0.000 2.781 118 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.683 118 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.683 118 G C -1.823 173.011 174.900 -0.110 0.000 1.390 118 G CA -0.258 44.814 45.100 -0.048 0.000 0.850 118 G HN 0.723 nan 8.290 nan 0.000 0.557 119 P HA -0.045 nan 4.420 nan 0.000 0.223 119 P C 0.715 177.777 177.300 -0.396 0.000 1.151 119 P CA 1.563 64.430 63.100 -0.388 0.000 0.787 119 P CB -0.013 31.308 31.700 -0.632 0.000 0.788 120 Y N -0.150 120.107 120.300 -0.071 0.000 2.524 120 Y HA 0.468 5.018 4.550 -0.000 0.000 0.266 120 Y C 1.463 177.336 175.900 -0.045 0.000 1.180 120 Y CA -0.954 57.115 58.100 -0.052 0.000 1.244 120 Y CB -0.816 37.601 38.460 -0.072 0.000 1.125 120 Y HN -0.103 nan 8.280 nan 0.000 0.524 121 A N 0.700 123.552 122.820 0.053 0.000 2.587 121 A HA 0.221 4.541 4.320 -0.000 0.000 0.235 121 A C 1.909 179.518 177.584 0.042 0.000 1.044 121 A CA 0.871 52.920 52.037 0.019 0.000 0.754 121 A CB -0.042 18.955 19.000 -0.005 0.000 0.968 121 A HN 0.611 nan 8.150 nan 0.000 0.509 122 G N 1.148 109.969 108.800 0.036 0.000 2.422 122 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 122 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 122 G C 1.223 176.164 174.900 0.068 0.000 1.146 122 G CA 1.107 46.249 45.100 0.071 0.000 0.769 122 G HN 0.657 nan 8.290 nan 0.000 0.547 123 L N -0.348 120.901 121.223 0.043 0.000 2.156 123 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 123 L C 2.642 179.533 176.870 0.034 0.000 1.095 123 L CA 0.280 55.136 54.840 0.027 0.000 0.770 123 L CB -0.379 41.679 42.059 -0.002 0.000 0.914 123 L HN 0.227 nan 8.230 nan 0.000 0.439 124 L N 0.409 121.652 121.223 0.033 0.000 2.056 124 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 124 L C 2.216 179.122 176.870 0.061 0.000 1.078 124 L CA 1.874 56.746 54.840 0.053 0.000 0.749 124 L CB -0.775 41.295 42.059 0.019 0.000 0.901 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 D N -0.076 120.355 120.400 0.051 0.000 2.103 125 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 125 D C 1.994 178.326 176.300 0.053 0.000 0.997 125 D CA 1.859 55.881 54.000 0.038 0.000 0.833 125 D CB -0.065 40.772 40.800 0.062 0.000 0.961 125 D HN 0.436 nan 8.370 nan 0.000 0.447 126 A N -0.494 122.383 122.820 0.095 0.000 1.883 126 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 126 A C 2.404 180.025 177.584 0.062 0.000 1.186 126 A CA 1.737 53.856 52.037 0.138 0.000 0.624 126 A CB -1.363 17.703 19.000 0.109 0.000 0.822 126 A HN 0.484 nan 8.150 nan 0.000 0.444 127 Y N 1.362 121.590 120.300 -0.120 0.000 2.145 127 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 127 Y C 2.409 178.174 175.900 -0.224 0.000 1.145 127 Y CA 1.741 59.716 58.100 -0.208 0.000 1.148 127 Y CB -0.446 37.915 38.460 -0.166 0.000 0.981 127 Y HN 0.502 nan 8.280 nan 0.000 0.507 128 N N -0.637 117.981 118.700 -0.137 0.000 2.084 128 N HA -0.282 4.458 4.740 -0.000 0.000 0.190 128 N C 2.069 177.455 175.510 -0.206 0.000 1.030 128 N CA 1.766 54.694 53.050 -0.204 0.000 0.849 128 N CB -0.712 37.719 38.487 -0.093 0.000 1.012 128 N HN 0.687 nan 8.380 nan 0.000 0.423 129 H N -0.744 118.152 119.070 -0.289 0.000 2.387 129 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 129 H C 1.952 176.938 175.328 -0.570 0.000 1.090 129 H CA 1.291 57.130 56.048 -0.348 0.000 1.332 129 H CB -0.120 29.495 29.762 -0.245 0.000 1.386 129 H HN 0.371 nan 8.280 nan 0.000 0.516 130 G N 0.364 108.649 108.800 -0.858 0.000 2.402 130 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 130 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 130 G C 1.581 176.029 174.900 -0.753 0.000 1.162 130 G CA 0.558 44.810 45.100 -1.412 0.000 0.777 130 G HN 0.429 nan 8.290 nan 0.000 0.539 131 N N 0.636 118.954 118.700 -0.636 0.000 2.166 131 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 131 N C 1.856 177.168 175.510 -0.329 0.000 1.019 131 N CA 1.488 54.225 53.050 -0.521 0.000 0.856 131 N CB -0.170 37.990 38.487 -0.545 0.000 0.993 131 N HN 0.297 nan 8.380 nan 0.000 0.426 132 D N -0.083 120.185 120.400 -0.220 0.000 2.084 132 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 132 D C 1.624 177.980 176.300 0.093 0.000 0.990 132 D CA 1.073 55.044 54.000 -0.049 0.000 0.826 132 D CB -0.042 40.777 40.800 0.031 0.000 0.971 132 D HN 0.147 nan 8.370 nan 0.000 0.453 133 Y N 0.438 120.687 120.300 -0.084 0.000 2.403 133 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 133 Y C 2.128 178.068 175.900 0.068 0.000 1.143 133 Y CA 0.781 58.944 58.100 0.105 0.000 1.257 133 Y CB -0.509 38.117 38.460 0.277 0.000 0.984 133 Y HN -0.063 nan 8.280 nan 0.000 0.550 134 K N 0.590 120.867 120.400 -0.205 0.000 2.026 134 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 134 K C 2.209 178.611 176.600 -0.330 0.000 1.048 134 K CA 1.535 57.387 56.287 -0.725 0.000 0.929 134 K CB -0.595 31.418 32.500 -0.812 0.000 0.713 134 K HN 0.126 nan 8.250 nan 0.000 0.439 135 A N 0.617 123.309 122.820 -0.215 0.000 1.898 135 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 135 A C 2.268 179.779 177.584 -0.121 0.000 1.181 135 A CA 1.701 53.651 52.037 -0.144 0.000 0.620 135 A CB -0.541 18.384 19.000 -0.126 0.000 0.819 135 A HN 0.395 nan 8.150 nan 0.000 0.442 136 R N -2.241 118.141 120.500 -0.196 0.000 2.090 136 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 136 R C 0.533 176.604 176.300 -0.382 0.000 1.110 136 R CA 1.493 57.350 56.100 -0.405 0.000 0.973 136 R CB -0.113 29.732 30.300 -0.759 0.000 0.869 136 R HN 0.568 nan 8.270 nan 0.000 0.440 137 Y N -1.627 118.734 120.300 0.100 0.000 2.641 137 Y HA 0.373 4.923 4.550 -0.000 0.000 0.248 137 Y C 1.625 177.564 175.900 0.065 0.000 1.170 137 Y CA -0.210 57.938 58.100 0.081 0.000 1.201 137 Y CB 0.489 39.018 38.460 0.115 0.000 1.232 137 Y HN 0.116 nan 8.280 nan 0.000 0.537 138 G N 0.881 109.775 108.800 0.158 0.000 2.475 138 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 138 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 138 G C 1.523 176.519 174.900 0.160 0.000 1.125 138 G CA 1.463 46.615 45.100 0.087 0.000 0.755 138 G HN 0.626 nan 8.290 nan 0.000 0.565 139 H N 0.233 119.387 119.070 0.140 0.000 2.541 139 H HA 0.069 4.625 4.556 -0.000 0.000 0.289 139 H C 1.838 177.259 175.328 0.155 0.000 1.054 139 H CA 0.684 56.799 56.048 0.113 0.000 1.250 139 H CB -0.402 29.406 29.762 0.077 0.000 1.369 139 H HN 0.373 nan 8.280 nan 0.000 0.578 140 L N -0.916 120.156 121.223 -0.253 0.000 2.592 140 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 140 L C -0.144 176.832 176.870 0.177 0.000 1.127 140 L CA -0.261 54.519 54.840 -0.100 0.000 0.884 140 L CB 0.028 41.968 42.059 -0.198 0.000 1.065 140 L HN 0.192 nan 8.230 nan 0.000 0.457 141 W N 1.546 122.884 121.300 0.062 0.000 2.715 141 W HA 0.250 4.910 4.660 -0.000 0.000 0.331 141 W C 0.578 177.163 176.519 0.110 0.000 1.031 141 W CA -1.559 55.866 57.345 0.134 0.000 1.237 141 W CB 0.827 30.461 29.460 0.289 0.000 1.378 141 W HN 0.039 nan 8.180 nan 0.000 0.454 142 N N 3.275 121.776 118.700 -0.333 0.000 2.449 142 N HA 0.133 4.873 4.740 -0.000 0.000 0.191 142 N C 1.411 176.477 175.510 -0.741 0.000 1.161 142 N CA 0.817 53.629 53.050 -0.396 0.000 0.863 142 N CB -0.006 38.368 38.487 -0.187 0.000 0.980 142 N HN 0.949 nan 8.380 nan 0.000 0.458 143 G N -0.588 107.160 108.800 -1.752 0.000 2.212 143 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 143 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 143 G C 0.881 175.310 174.900 -0.784 0.000 0.978 143 G CA 0.670 44.715 45.100 -1.759 0.000 0.632 143 G HN 0.423 nan 8.290 nan 0.000 0.537 144 E N -0.124 119.806 120.200 -0.449 0.000 2.306 144 E HA 0.108 4.458 4.350 -0.000 0.000 0.201 144 E C 1.328 178.021 176.600 0.156 0.000 0.874 144 E CA 0.872 57.235 56.400 -0.061 0.000 0.972 144 E CB -0.351 29.312 29.700 -0.061 0.000 0.957 144 E HN 0.419 nan 8.360 nan 0.000 0.492 145 T N 1.988 116.684 114.554 0.236 0.000 2.906 145 T HA 0.135 4.485 4.350 -0.000 0.000 0.320 145 T C 0.354 175.316 174.700 0.436 0.000 1.088 145 T CA 0.049 62.353 62.100 0.342 0.000 1.120 145 T CB 1.202 70.281 68.868 0.352 0.000 1.000 145 T HN -0.226 nan 8.240 nan 0.000 0.550 146 V N 3.709 123.745 119.914 0.203 0.000 2.364 146 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 146 V C 0.117 176.185 176.094 -0.042 0.000 1.036 146 V CA -0.605 61.727 62.300 0.054 0.000 0.880 146 V CB 1.169 33.016 31.823 0.041 0.000 0.991 146 V HN 0.671 nan 8.190 nan 0.000 0.460 147 V N 8.610 128.371 119.914 -0.256 0.000 2.383 147 V HA 0.378 4.497 4.120 -0.000 0.000 0.275 147 V C -1.941 173.957 176.094 -0.327 0.000 1.036 147 V CA -1.695 60.423 62.300 -0.303 0.000 0.889 147 V CB 1.609 33.248 31.823 -0.308 0.000 0.985 147 V HN 0.714 nan 8.190 nan 0.000 0.459 148 P HA 0.441 nan 4.420 nan 0.000 0.282 148 P C -1.183 175.801 177.300 -0.527 0.000 1.249 148 P CA -0.216 62.572 63.100 -0.520 0.000 0.806 148 P CB 1.221 32.395 31.700 -0.877 0.000 0.984 149 F N 0.246 119.747 119.950 -0.748 0.000 2.588 149 F HA 0.747 5.274 4.527 -0.000 0.000 0.314 149 F C -1.537 173.881 175.800 -0.637 0.000 1.069 149 F CA -1.949 55.772 58.000 -0.466 0.000 0.931 149 F CB 0.926 40.003 39.000 0.129 0.000 1.260 149 F HN 0.019 nan 8.300 nan 0.000 0.465 150 F N 0.996 121.139 119.950 0.322 0.000 2.508 150 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 150 F C 0.162 176.117 175.800 0.259 0.000 1.090 150 F CA -0.975 57.133 58.000 0.180 0.000 0.945 150 F CB 2.063 41.231 39.000 0.280 0.000 1.156 150 F HN 0.712 nan 8.300 nan 0.000 0.463 151 S N 1.104 116.933 115.700 0.214 0.000 2.541 151 S HA 0.623 5.093 4.470 -0.000 0.000 0.280 151 S C -0.577 174.070 174.600 0.078 0.000 1.112 151 S CA -0.700 57.618 58.200 0.196 0.000 0.925 151 S CB 1.151 64.394 63.200 0.071 0.000 1.067 151 S HN 0.801 nan 8.310 nan 0.000 0.479 152 S N 2.789 118.546 115.700 0.095 0.000 2.593 152 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 152 S C 0.756 175.414 174.600 0.098 0.000 1.334 152 S CA -0.172 58.068 58.200 0.065 0.000 1.015 152 S CB 0.557 63.825 63.200 0.113 0.000 0.912 152 S HN 1.161 nan 8.310 nan 0.000 0.541 153 G N 1.321 110.178 108.800 0.095 0.000 2.916 153 G HA2 0.371 4.331 3.960 -0.000 0.000 0.280 153 G HA3 0.371 4.331 3.960 -0.000 0.000 0.280 153 G C -0.998 174.024 174.900 0.203 0.000 0.758 153 G CA -0.218 44.942 45.100 0.099 0.000 1.993 153 G HN 0.675 nan 8.290 nan 0.000 0.564 154 Y N 0.578 120.915 120.300 0.061 0.000 2.442 154 Y HA 0.433 4.983 4.550 -0.000 0.000 0.330 154 Y C 1.252 177.180 175.900 0.047 0.000 1.100 154 Y CA -0.223 57.931 58.100 0.090 0.000 1.034 154 Y CB 1.580 40.170 38.460 0.215 0.000 1.285 154 Y HN 0.381 nan 8.280 nan 0.000 0.440 155 G N 4.993 113.749 108.800 -0.073 0.000 2.719 155 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 155 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 155 G C 1.466 176.427 174.900 0.102 0.000 1.234 155 G CA 1.695 46.791 45.100 -0.007 0.000 0.788 155 G HN 0.816 nan 8.290 nan 0.000 0.619 156 R N -0.056 120.556 120.500 0.186 0.000 2.152 156 R HA 0.042 4.381 4.340 -0.000 0.000 0.232 156 R C 2.304 178.694 176.300 0.150 0.000 1.117 156 R CA 1.540 57.724 56.100 0.141 0.000 0.981 156 R CB -0.721 29.618 30.300 0.064 0.000 0.870 156 R HN 0.325 nan 8.270 nan 0.000 0.451 157 V N 1.613 121.634 119.914 0.179 0.000 2.379 157 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 157 V C 2.429 178.570 176.094 0.077 0.000 1.044 157 V CA 1.484 63.866 62.300 0.138 0.000 1.036 157 V CB -0.369 31.485 31.823 0.052 0.000 0.664 157 V HN 0.238 nan 8.190 nan 0.000 0.453 158 I N -0.063 120.544 120.570 0.062 0.000 2.226 158 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 158 I C 2.645 178.743 176.117 -0.031 0.000 1.100 158 I CA 1.326 62.624 61.300 -0.003 0.000 1.374 158 I CB -0.374 37.628 38.000 0.003 0.000 1.057 158 I HN 0.293 nan 8.210 nan 0.000 0.413 159 E N 0.301 120.505 120.200 0.006 0.000 2.153 159 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 159 E C 2.227 178.808 176.600 -0.032 0.000 0.988 159 E CA 1.449 57.848 56.400 -0.001 0.000 0.811 159 E CB -0.500 29.220 29.700 0.033 0.000 0.746 159 E HN 0.468 nan 8.360 nan 0.000 0.466 160 T N 1.137 115.676 114.554 -0.025 0.000 2.770 160 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 160 T C 1.969 176.481 174.700 -0.312 0.000 1.039 160 T CA 1.373 63.445 62.100 -0.046 0.000 1.142 160 T CB -0.194 68.728 68.868 0.090 0.000 0.868 160 T HN 0.273 nan 8.240 nan 0.000 0.435 161 A N 2.027 124.492 122.820 -0.592 0.000 1.883 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 161 A C 2.370 179.781 177.584 -0.287 0.000 1.186 161 A CA 1.628 52.975 52.037 -1.150 0.000 0.624 161 A CB -0.568 18.040 19.000 -0.654 0.000 0.822 161 A HN 0.405 nan 8.150 nan 0.000 0.444 162 R N -0.621 119.833 120.500 -0.077 0.000 2.080 162 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 162 R C 2.155 178.330 176.300 -0.208 0.000 1.137 162 R CA 1.561 57.672 56.100 0.019 0.000 0.943 162 R CB -0.259 30.038 30.300 -0.005 0.000 0.846 162 R HN 0.306 nan 8.270 nan 0.000 0.431 163 K N -0.096 120.199 120.400 -0.176 0.000 2.211 163 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 163 K C 1.838 178.363 176.600 -0.125 0.000 1.050 163 K CA 0.882 57.068 56.287 -0.168 0.000 0.945 163 K CB -0.230 32.218 32.500 -0.087 0.000 0.732 163 K HN 0.129 nan 8.250 nan 0.000 0.451 164 F N 1.206 120.980 119.950 -0.293 0.000 2.084 164 F HA -0.072 4.455 4.527 -0.000 0.000 0.296 164 F C 2.148 177.711 175.800 -0.395 0.000 1.111 164 F CA 1.828 59.640 58.000 -0.313 0.000 1.224 164 F CB -0.730 38.107 39.000 -0.271 0.000 0.991 164 F HN 0.032 nan 8.300 nan 0.000 0.471 165 G N -0.410 108.252 108.800 -0.230 0.000 2.469 165 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 165 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 165 G C 1.579 176.183 174.900 -0.494 0.000 1.136 165 G CA 0.975 45.816 45.100 -0.430 0.000 0.759 165 G HN 0.508 nan 8.290 nan 0.000 0.562 166 E N 0.162 119.805 120.200 -0.929 0.000 2.152 166 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 166 E C 2.626 179.070 176.600 -0.260 0.000 0.983 166 E CA 0.777 56.659 56.400 -0.863 0.000 0.818 166 E CB -0.361 28.849 29.700 -0.815 0.000 0.758 166 E HN 0.356 nan 8.360 nan 0.000 0.467 167 G N 0.329 108.952 108.800 -0.294 0.000 2.394 167 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 167 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 167 G C 1.298 175.857 174.900 -0.569 0.000 1.165 167 G CA 0.405 45.172 45.100 -0.555 0.000 0.784 167 G HN 0.308 nan 8.290 nan 0.000 0.535 168 F N 0.627 120.101 119.950 -0.794 0.000 2.098 168 F HA 0.143 4.670 4.527 -0.000 0.000 0.294 168 F C 2.113 177.481 175.800 -0.719 0.000 1.107 168 F CA 1.166 58.666 58.000 -0.834 0.000 1.234 168 F CB -0.058 38.283 39.000 -1.099 0.000 1.002 168 F HN 0.103 nan 8.300 nan 0.000 0.472 169 F N 0.486 120.412 119.950 -0.039 0.000 2.710 169 F HA 0.230 4.757 4.527 -0.000 0.000 0.298 169 F C 2.020 177.814 175.800 -0.010 0.000 1.137 169 F CA 0.559 58.518 58.000 -0.068 0.000 1.444 169 F CB -1.098 37.862 39.000 -0.066 0.000 1.111 169 F HN 0.216 nan 8.300 nan 0.000 0.580 170 G N 0.755 109.566 108.800 0.019 0.000 2.698 170 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.337 170 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.337 170 G C 0.955 175.914 174.900 0.099 0.000 1.286 170 G CA 1.055 46.117 45.100 -0.064 0.000 1.000 170 G HN 0.278 nan 8.290 nan 0.000 0.547 171 Y N 1.628 122.034 120.300 0.175 0.000 2.365 171 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 171 Y C 2.603 178.641 175.900 0.229 0.000 1.162 171 Y CA 1.894 60.103 58.100 0.182 0.000 1.260 171 Y CB -0.466 38.078 38.460 0.139 0.000 0.976 171 Y HN 0.443 nan 8.280 nan 0.000 0.548 172 N N -1.914 117.043 118.700 0.428 0.000 2.238 172 N HA -0.009 4.731 4.740 -0.000 0.000 0.222 172 N C 0.963 176.660 175.510 0.311 0.000 1.133 172 N CA -0.176 53.108 53.050 0.390 0.000 0.854 172 N CB -0.112 38.707 38.487 0.554 0.000 1.041 172 N HN 0.167 nan 8.380 nan 0.000 0.510 173 Y N 1.430 121.850 120.300 0.201 0.000 2.181 173 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 173 Y C 2.139 178.098 175.900 0.099 0.000 1.146 173 Y CA 1.371 59.539 58.100 0.114 0.000 1.164 173 Y CB -0.249 38.273 38.460 0.102 0.000 0.982 173 Y HN 0.014 nan 8.280 nan 0.000 0.515 174 S N -0.923 114.833 115.700 0.095 0.000 2.399 174 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 174 S C 1.909 176.500 174.600 -0.015 0.000 1.022 174 S CA 1.911 60.158 58.200 0.078 0.000 0.983 174 S CB -0.589 62.726 63.200 0.192 0.000 0.803 174 S HN 0.795 nan 8.310 nan 0.000 0.480 175 T N -1.592 112.970 114.554 0.014 0.000 3.018 175 T HA 0.220 4.570 4.350 -0.000 0.000 0.246 175 T C 0.997 175.686 174.700 -0.018 0.000 1.026 175 T CA 0.198 62.307 62.100 0.016 0.000 1.081 175 T CB -0.245 68.669 68.868 0.078 0.000 0.970 175 T HN 0.199 nan 8.240 nan 0.000 0.475 176 N N 1.591 120.262 118.700 -0.048 0.000 2.203 176 N HA 0.565 5.305 4.740 -0.000 0.000 0.207 176 N C -0.289 174.873 175.510 -0.580 0.000 1.130 176 N CA 0.018 52.990 53.050 -0.130 0.000 0.861 176 N CB 0.978 39.592 38.487 0.211 0.000 1.005 176 N HN 0.614 nan 8.380 nan 0.000 0.507 177 A N 0.265 122.716 122.820 -0.615 0.000 2.355 177 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 177 A C -0.928 176.522 177.584 -0.224 0.000 1.094 177 A CA -0.761 50.849 52.037 -0.713 0.000 0.764 177 A CB 1.228 19.810 19.000 -0.698 0.000 1.230 177 A HN 0.095 nan 8.150 nan 0.000 0.448 178 A N 2.274 125.052 122.820 -0.070 0.000 2.466 178 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 178 A C -0.723 176.635 177.584 -0.375 0.000 1.234 178 A CA -0.463 51.485 52.037 -0.149 0.000 0.752 178 A CB 0.246 19.172 19.000 -0.124 0.000 1.153 178 A HN 1.387 nan 8.150 nan 0.000 0.458 179 L N 2.772 123.642 121.223 -0.588 0.000 2.477 179 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 179 L C -0.247 176.291 176.870 -0.552 0.000 1.157 179 L CA 0.615 54.830 54.840 -1.042 0.000 0.889 179 L CB -0.194 41.371 42.059 -0.823 0.000 1.158 179 L HN 0.645 nan 8.230 nan 0.000 0.473 180 N N 6.563 124.934 118.700 -0.548 0.000 2.417 180 N HA 0.392 5.132 4.740 -0.000 0.000 0.274 180 N C -0.989 174.422 175.510 -0.165 0.000 0.987 180 N CA -0.490 52.416 53.050 -0.240 0.000 0.912 180 N CB 1.572 39.992 38.487 -0.112 0.000 1.177 180 N HN 0.529 nan 8.380 nan 0.000 0.490 181 I N 3.827 124.329 120.570 -0.113 0.000 2.321 181 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 181 I C -0.109 175.957 176.117 -0.085 0.000 0.998 181 I CA -0.671 60.577 61.300 -0.087 0.000 1.227 181 I CB 1.185 39.141 38.000 -0.073 0.000 1.368 181 I HN 0.247 nan 8.210 nan 0.000 0.466 182 I N 5.059 125.551 120.570 -0.130 0.000 2.312 182 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 182 I C 0.771 176.825 176.117 -0.106 0.000 1.008 182 I CA -0.176 61.002 61.300 -0.203 0.000 1.226 182 I CB 1.110 38.811 38.000 -0.499 0.000 1.371 182 I HN 0.521 nan 8.210 nan 0.000 0.468 183 S N 4.811 120.468 115.700 -0.072 0.000 2.558 183 S HA -0.010 4.460 4.470 -0.000 0.000 0.291 183 S C 1.168 175.757 174.600 -0.017 0.000 1.306 183 S CA 0.113 58.294 58.200 -0.031 0.000 1.056 183 S CB 0.347 63.525 63.200 -0.037 0.000 0.836 183 S HN 0.593 nan 8.310 nan 0.000 0.504 184 E N 2.215 122.433 120.200 0.029 0.000 2.489 184 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 184 E C 0.434 177.046 176.600 0.019 0.000 1.057 184 E CA -0.124 56.308 56.400 0.052 0.000 0.866 184 E CB 0.260 30.038 29.700 0.130 0.000 0.916 184 E HN 0.524 nan 8.360 nan 0.000 0.500 185 S N 1.482 117.176 115.700 -0.011 0.000 2.560 185 S HA -0.061 4.409 4.470 -0.000 0.000 0.284 185 S C 1.270 175.816 174.600 -0.090 0.000 1.327 185 S CA -0.227 57.948 58.200 -0.041 0.000 1.055 185 S CB 0.794 63.960 63.200 -0.057 0.000 0.868 185 S HN 0.315 nan 8.310 nan 0.000 0.506 186 E N 3.508 123.649 120.200 -0.098 0.000 2.265 186 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 186 E C 1.514 177.811 176.600 -0.505 0.000 0.996 186 E CA 1.155 57.468 56.400 -0.146 0.000 0.832 186 E CB -0.363 29.319 29.700 -0.029 0.000 0.756 186 E HN 0.482 nan 8.360 nan 0.000 0.491 187 V N 1.386 120.950 119.914 -0.584 0.000 2.688 187 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 187 V C 2.128 177.859 176.094 -0.605 0.000 1.084 187 V CA 1.468 63.230 62.300 -0.896 0.000 1.103 187 V CB -0.454 31.151 31.823 -0.365 0.000 0.688 187 V HN 0.437 nan 8.190 nan 0.000 0.480 188 M N -0.799 118.607 119.600 -0.323 0.000 2.492 188 M HA 0.162 4.642 4.480 -0.000 0.000 0.262 188 M C 1.782 178.033 176.300 -0.082 0.000 1.090 188 M CA 1.122 56.333 55.300 -0.149 0.000 1.110 188 M CB -1.545 31.007 32.600 -0.081 0.000 1.407 188 M HN 0.479 nan 8.290 nan 0.000 0.470 189 G N 1.210 109.952 108.800 -0.098 0.000 2.622 189 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.307 189 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.307 189 G C 0.918 175.955 174.900 0.229 0.000 1.226 189 G CA 1.155 46.343 45.100 0.148 0.000 0.997 189 G HN 0.578 nan 8.290 nan 0.000 0.551 190 A N -0.443 122.529 122.820 0.254 0.000 2.208 190 A HA 0.369 4.689 4.320 -0.000 0.000 0.209 190 A C 1.372 178.981 177.584 0.042 0.000 1.161 190 A CA 1.693 53.833 52.037 0.171 0.000 0.782 190 A CB -0.056 19.098 19.000 0.256 0.000 0.816 190 A HN 0.673 nan 8.150 nan 0.000 0.477 191 D N 0.581 121.005 120.400 0.041 0.000 2.713 191 D HA 0.355 4.995 4.640 -0.000 0.000 0.229 191 D C -0.346 176.056 176.300 0.171 0.000 1.136 191 D CA 0.370 54.426 54.000 0.094 0.000 1.010 191 D CB -0.366 40.465 40.800 0.051 0.000 1.084 191 D HN 0.144 nan 8.370 nan 0.000 0.495 192 S N 1.005 116.816 115.700 0.186 0.000 2.570 192 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 192 S C 0.314 174.983 174.600 0.115 0.000 1.149 192 S CA -0.717 57.534 58.200 0.085 0.000 0.837 192 S CB 0.910 64.119 63.200 0.015 0.000 1.124 192 S HN 0.226 nan 8.310 nan 0.000 0.465 193 L N 2.054 123.293 121.223 0.027 0.000 2.585 193 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 193 L C 0.655 177.578 176.870 0.088 0.000 1.113 193 L CA 0.650 55.554 54.840 0.106 0.000 0.876 193 L CB 0.419 42.524 42.059 0.076 0.000 1.072 193 L HN 0.882 nan 8.230 nan 0.000 0.468 194 T N -2.956 111.631 114.554 0.055 0.000 3.658 194 T HA 0.368 4.718 4.350 -0.000 0.000 0.245 194 T C -2.590 172.122 174.700 0.020 0.000 1.292 194 T CA -1.589 60.547 62.100 0.059 0.000 1.598 194 T CB 0.370 69.297 68.868 0.099 0.000 0.861 194 T HN -0.224 nan 8.240 nan 0.000 0.663 195 P HA 0.218 nan 4.420 nan 0.000 0.265 195 P C 0.096 177.432 177.300 0.060 0.000 1.187 195 P CA 0.218 63.279 63.100 -0.064 0.000 0.766 195 P CB 0.430 31.884 31.700 -0.411 0.000 0.820 196 T N 2.287 116.946 114.554 0.174 0.000 2.907 196 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 196 T C -0.545 174.315 174.700 0.266 0.000 1.004 196 T CA -0.062 62.144 62.100 0.176 0.000 1.063 196 T CB 0.487 69.437 68.868 0.137 0.000 0.992 196 T HN 0.423 nan 8.240 nan 0.000 0.483 197 c N 3.523 122.229 118.600 0.177 0.000 2.607 197 c HA 0.491 5.061 4.570 -0.000 0.000 0.350 197 c C -1.713 172.430 174.090 0.089 0.000 1.101 197 c CA -0.769 55.654 56.329 0.156 0.000 1.282 197 c CB 0.312 42.926 42.510 0.173 0.000 1.825 197 c HN 0.867 nan 8.230 nan 0.000 0.460 198 D N 4.778 125.215 120.400 0.062 0.000 2.549 198 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 198 D C 0.259 176.574 176.300 0.025 0.000 1.153 198 D CA 0.316 54.342 54.000 0.043 0.000 0.861 198 D CB 2.058 42.884 40.800 0.044 0.000 1.207 198 D HN 0.733 nan 8.370 nan 0.000 0.543 205 T N 1.474 115.970 114.554 -0.097 0.000 2.821 205 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 205 T C 2.057 176.635 174.700 -0.204 0.000 1.046 205 T CA 1.712 63.672 62.100 -0.234 0.000 1.139 205 T CB -0.873 67.700 68.868 -0.492 0.000 0.871 205 T HN 0.665 nan 8.240 nan 0.000 0.454 206 c N 2.252 120.806 118.600 -0.077 0.000 2.413 206 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 206 c C 2.281 176.373 174.090 0.004 0.000 1.248 206 c CA 1.007 57.337 56.329 0.003 0.000 1.742 206 c CB -1.211 41.333 42.510 0.057 0.000 2.017 206 c HN 0.516 nan 8.230 nan 0.000 0.481 207 D N 0.301 120.698 120.400 -0.005 0.000 2.224 207 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 207 D C 1.085 177.386 176.300 0.003 0.000 0.965 207 D CA 0.925 54.931 54.000 0.010 0.000 0.852 207 D CB -0.474 40.327 40.800 0.001 0.000 0.947 207 D HN 0.633 nan 8.370 nan 0.000 0.494 208 N N 0.581 119.257 118.700 -0.040 0.000 2.270 208 N HA 0.078 4.818 4.740 -0.000 0.000 0.198 208 N C 0.468 175.932 175.510 -0.077 0.000 1.117 208 N CA -0.014 53.004 53.050 -0.053 0.000 0.845 208 N CB 0.759 39.200 38.487 -0.077 0.000 0.980 208 N HN 0.231 nan 8.380 nan 0.000 0.486 209 L N 1.106 122.271 121.223 -0.097 0.000 2.490 209 L HA -0.002 4.338 4.340 -0.000 0.000 0.274 209 L C 1.940 178.738 176.870 -0.120 0.000 1.201 209 L CA 0.153 54.857 54.840 -0.227 0.000 0.869 209 L CB 0.564 42.345 42.059 -0.463 0.000 1.123 209 L HN 0.148 nan 8.230 nan 0.000 0.484 210 T N -1.740 112.717 114.554 -0.161 0.000 3.051 210 T HA -0.041 4.309 4.350 -0.000 0.000 0.255 210 T C 0.629 175.351 174.700 0.037 0.000 1.085 210 T CA 0.081 62.168 62.100 -0.023 0.000 1.109 210 T CB -0.197 68.650 68.868 -0.035 0.000 0.921 210 T HN 0.547 nan 8.240 nan 0.000 0.488 211 Y N 1.329 121.540 120.300 -0.148 0.000 3.929 211 Y HA -0.142 4.408 4.550 -0.000 0.000 0.225 211 Y C 0.164 176.039 175.900 -0.041 0.000 1.200 211 Y CA 0.197 58.142 58.100 -0.259 0.000 1.791 211 Y CB -2.470 35.552 38.460 -0.731 0.000 1.561 211 Y HN 0.383 nan 8.280 nan 0.000 0.657 212 Q N 0.307 120.145 119.800 0.063 0.000 2.359 212 Q HA 0.827 5.167 4.340 -0.000 0.000 0.274 212 Q C -0.608 175.305 176.000 -0.146 0.000 1.074 212 Q CA -0.743 55.119 55.803 0.098 0.000 0.810 212 Q CB 3.019 31.817 28.738 0.101 0.000 1.342 212 Q HN 0.356 nan 8.270 nan 0.000 0.427 213 L N 1.829 122.788 121.223 -0.441 0.000 2.466 213 L HA 0.334 4.674 4.340 -0.000 0.000 0.258 213 L C -1.789 174.856 176.870 -0.374 0.000 0.973 213 L CA -1.968 52.624 54.840 -0.413 0.000 0.826 213 L CB 2.710 44.483 42.059 -0.477 0.000 1.372 213 L HN 0.280 nan 8.230 nan 0.000 0.409 214 P HA -0.231 nan 4.420 nan 0.000 0.218 214 P C 1.083 178.357 177.300 -0.043 0.000 1.152 214 P CA 1.185 64.240 63.100 -0.075 0.000 0.857 214 P CB 0.217 31.892 31.700 -0.042 0.000 0.787 215 Q N -2.061 117.684 119.800 -0.092 0.000 2.234 215 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 215 Q C 1.854 177.978 176.000 0.207 0.000 0.980 215 Q CA 1.161 56.986 55.803 0.037 0.000 0.869 215 Q CB -0.670 28.098 28.738 0.049 0.000 0.912 215 Q HN 0.347 nan 8.270 nan 0.000 0.436 216 F N 1.015 121.014 119.950 0.082 0.000 2.293 216 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 216 F C 2.078 177.930 175.800 0.087 0.000 1.086 216 F CA 0.591 58.643 58.000 0.086 0.000 1.375 216 F CB -0.475 38.589 39.000 0.106 0.000 1.045 216 F HN 0.060 nan 8.300 nan 0.000 0.516 217 K N -0.045 120.494 120.400 0.232 0.000 2.097 217 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 217 K C 2.117 178.798 176.600 0.135 0.000 1.050 217 K CA 1.157 57.536 56.287 0.154 0.000 0.938 217 K CB -0.416 32.145 32.500 0.100 0.000 0.718 217 K HN 0.083 nan 8.250 nan 0.000 0.442 218 V N 1.495 121.489 119.914 0.133 0.000 2.343 218 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 218 V C 2.364 178.536 176.094 0.129 0.000 1.051 218 V CA 2.051 64.419 62.300 0.113 0.000 1.036 218 V CB -0.660 31.225 31.823 0.104 0.000 0.654 218 V HN 0.342 nan 8.190 nan 0.000 0.451 219 A N 0.096 123.027 122.820 0.184 0.000 1.877 219 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 219 A C 2.462 180.144 177.584 0.162 0.000 1.186 219 A CA 2.098 54.259 52.037 0.206 0.000 0.620 219 A CB -0.908 18.299 19.000 0.345 0.000 0.822 219 A HN 0.559 nan 8.150 nan 0.000 0.443 220 A N -0.040 122.880 122.820 0.166 0.000 1.892 220 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 220 A C 2.539 180.177 177.584 0.090 0.000 1.188 220 A CA 2.519 54.633 52.037 0.128 0.000 0.631 220 A CB -1.155 17.920 19.000 0.126 0.000 0.822 220 A HN 1.138 nan 8.150 nan 0.000 0.447 221 A N -0.572 122.299 122.820 0.085 0.000 1.902 221 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 221 A C 2.289 179.901 177.584 0.047 0.000 1.181 221 A CA 1.830 53.903 52.037 0.061 0.000 0.623 221 A CB -0.507 18.527 19.000 0.058 0.000 0.818 221 A HN 0.572 nan 8.150 nan 0.000 0.443 222 R N -0.363 120.167 120.500 0.049 0.000 2.075 222 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 222 R C 1.966 178.270 176.300 0.007 0.000 1.126 222 R CA 1.325 57.441 56.100 0.026 0.000 0.963 222 R CB -0.346 29.968 30.300 0.023 0.000 0.858 222 R HN 0.530 nan 8.270 nan 0.000 0.435 223 L N 0.810 122.041 121.223 0.013 0.000 2.027 223 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 223 L C 2.068 178.946 176.870 0.014 0.000 1.074 223 L CA 1.115 55.952 54.840 -0.004 0.000 0.745 223 L CB -0.626 41.445 42.059 0.020 0.000 0.898 223 L HN 0.258 nan 8.230 nan 0.000 0.433 224 N N -0.460 118.259 118.700 0.031 0.000 2.166 224 N HA -0.185 4.554 4.740 -0.000 0.000 0.186 224 N C 2.080 177.601 175.510 0.018 0.000 1.019 224 N CA 1.638 54.706 53.050 0.030 0.000 0.856 224 N CB -0.251 38.258 38.487 0.037 0.000 0.993 224 N HN 0.187 nan 8.380 nan 0.000 0.426 225 S N 0.679 116.388 115.700 0.015 0.000 2.383 225 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 225 S C 1.710 176.310 174.600 -0.000 0.000 1.026 225 S CA 0.991 59.196 58.200 0.008 0.000 0.981 225 S CB 0.019 63.225 63.200 0.010 0.000 0.818 225 S HN 0.339 nan 8.310 nan 0.000 0.472 226 Q N 0.227 120.024 119.800 -0.005 0.000 2.245 226 Q HA 0.167 4.507 4.340 -0.000 0.000 0.201 226 Q C -0.093 175.901 176.000 -0.011 0.000 0.955 226 Q CA 0.580 56.375 55.803 -0.013 0.000 0.870 226 Q CB 0.103 28.825 28.738 -0.026 0.000 0.945 226 Q HN 0.467 nan 8.270 nan 0.000 0.461 227 N N 0.918 119.617 118.700 -0.002 0.000 2.707 227 N HA 0.263 5.003 4.740 -0.000 0.000 0.249 227 N C -2.860 172.650 175.510 -0.000 0.000 1.299 227 N CA -1.047 52.001 53.050 -0.004 0.000 0.769 227 N CB 1.858 40.373 38.487 0.047 0.000 1.236 227 N HN -0.034 nan 8.380 nan 0.000 0.524 228 P HA 0.169 nan 4.420 nan 0.000 0.269 228 P C 0.994 178.291 177.300 -0.006 0.000 1.209 228 P CA 0.666 63.764 63.100 -0.003 0.000 0.776 228 P CB 0.743 32.438 31.700 -0.008 0.000 0.876 229 G N 1.398 110.202 108.800 0.008 0.000 2.231 229 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 229 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 229 G C 0.808 175.724 174.900 0.027 0.000 0.996 229 G CA 0.191 45.297 45.100 0.011 0.000 0.645 229 G HN 0.451 nan 8.290 nan 0.000 0.498 230 M N -0.030 119.592 119.600 0.037 0.000 2.476 230 M HA 0.217 4.697 4.480 -0.000 0.000 0.262 230 M C 1.252 177.579 176.300 0.045 0.000 1.111 230 M CA 0.979 56.310 55.300 0.051 0.000 1.127 230 M CB 0.008 32.647 32.600 0.065 0.000 1.376 230 M HN 0.273 nan 8.290 nan 0.000 0.465 231 N N 1.889 120.613 118.700 0.040 0.000 2.725 231 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 231 N C -1.119 174.418 175.510 0.045 0.000 1.031 231 N CA 0.338 53.412 53.050 0.039 0.000 0.720 231 N CB -1.282 37.225 38.487 0.034 0.000 0.930 231 N HN 0.352 nan 8.380 nan 0.000 0.543 232 L N 0.243 121.497 121.223 0.052 0.000 2.416 232 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 232 L C 1.513 178.423 176.870 0.066 0.000 1.161 232 L CA 0.183 55.059 54.840 0.060 0.000 0.845 232 L CB 0.633 42.736 42.059 0.074 0.000 1.119 232 L HN 0.404 nan 8.230 nan 0.000 0.464 233 T N -0.872 113.722 114.554 0.067 0.000 2.922 233 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 233 T C 1.042 175.802 174.700 0.100 0.000 1.005 233 T CA -0.197 61.950 62.100 0.078 0.000 0.982 233 T CB 1.689 70.598 68.868 0.068 0.000 1.158 233 T HN 0.558 nan 8.240 nan 0.000 0.566 234 A N 0.328 123.225 122.820 0.129 0.000 2.019 234 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 234 A C 2.546 180.236 177.584 0.176 0.000 1.164 234 A CA 1.946 54.099 52.037 0.193 0.000 0.644 234 A CB -1.322 17.819 19.000 0.236 0.000 0.805 234 A HN 0.864 nan 8.150 nan 0.000 0.449 235 S N -0.321 115.461 115.700 0.137 0.000 2.387 235 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 235 S C 1.565 176.224 174.600 0.099 0.000 1.026 235 S CA 1.351 59.630 58.200 0.131 0.000 0.972 235 S CB -0.405 62.851 63.200 0.094 0.000 0.814 235 S HN 0.577 nan 8.310 nan 0.000 0.477 236 D N 0.964 121.398 120.400 0.057 0.000 2.144 236 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 236 D C 2.120 178.397 176.300 -0.038 0.000 0.978 236 D CA 0.910 54.918 54.000 0.014 0.000 0.833 236 D CB -0.522 40.292 40.800 0.023 0.000 0.961 236 D HN 0.287 nan 8.370 nan 0.000 0.470 237 V N 1.013 120.908 119.914 -0.032 0.000 2.287 237 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 237 V C 2.280 178.094 176.094 -0.467 0.000 1.053 237 V CA 1.547 63.755 62.300 -0.152 0.000 1.027 237 V CB -0.680 31.102 31.823 -0.067 0.000 0.646 237 V HN 0.176 nan 8.190 nan 0.000 0.447 238 Y N 1.815 121.805 120.300 -0.516 0.000 2.114 238 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 238 Y C 2.482 178.234 175.900 -0.248 0.000 1.165 238 Y CA 2.206 60.011 58.100 -0.491 0.000 1.148 238 Y CB -0.415 37.942 38.460 -0.172 0.000 0.972 238 Y HN 0.306 nan 8.280 nan 0.000 0.504 239 N N 0.200 118.745 118.700 -0.258 0.000 2.331 239 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 239 N C 1.832 177.148 175.510 -0.323 0.000 1.019 239 N CA 1.318 54.209 53.050 -0.266 0.000 0.881 239 N CB -0.235 38.205 38.487 -0.079 0.000 0.972 239 N HN 0.432 nan 8.380 nan 0.000 0.435 240 L N 0.236 121.240 121.223 -0.366 0.000 2.240 240 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 240 L C 2.210 178.783 176.870 -0.495 0.000 1.106 240 L CA 0.567 55.162 54.840 -0.408 0.000 0.793 240 L CB -0.146 41.770 42.059 -0.238 0.000 0.927 240 L HN 0.110 nan 8.230 nan 0.000 0.446 241 M N -1.434 117.661 119.600 -0.841 0.000 2.288 241 M HA -0.114 4.366 4.480 -0.000 0.000 0.266 241 M C 2.253 178.105 176.300 -0.747 0.000 1.072 241 M CA 0.937 55.522 55.300 -1.191 0.000 1.132 241 M CB -0.056 31.292 32.600 -2.087 0.000 1.386 241 M HN 0.032 nan 8.290 nan 0.000 0.432 242 V N 0.862 120.476 119.914 -0.500 0.000 2.295 242 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 242 V C 2.419 178.660 176.094 0.245 0.000 1.049 242 V CA 1.998 64.328 62.300 0.049 0.000 1.024 242 V CB -0.591 31.222 31.823 -0.017 0.000 0.648 242 V HN 0.560 nan 8.190 nan 0.000 0.447 243 M N 0.179 119.829 119.600 0.083 0.000 2.086 243 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 243 M C 2.148 178.662 176.300 0.356 0.000 1.067 243 M CA 2.461 57.920 55.300 0.264 0.000 1.116 243 M CB -0.327 32.291 32.600 0.030 0.000 1.348 243 M HN 0.317 nan 8.290 nan 0.000 0.407 244 A N 0.283 123.213 122.820 0.184 0.000 1.902 244 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 244 A C 2.228 179.948 177.584 0.227 0.000 1.181 244 A CA 2.246 54.470 52.037 0.312 0.000 0.623 244 A CB -1.119 18.186 19.000 0.508 0.000 0.818 244 A HN 0.770 nan 8.150 nan 0.000 0.443 245 S N -1.176 114.640 115.700 0.193 0.000 2.383 245 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 245 S C 1.644 176.076 174.600 -0.281 0.000 1.026 245 S CA 1.339 59.497 58.200 -0.072 0.000 0.981 245 S CB -0.738 62.466 63.200 0.007 0.000 0.818 245 S HN 0.369 nan 8.310 nan 0.000 0.472 246 F N 2.092 122.009 119.950 -0.054 0.000 2.558 246 F HA 0.223 4.750 4.527 -0.000 0.000 0.298 246 F C 2.532 178.130 175.800 -0.336 0.000 1.119 246 F CA 0.782 58.738 58.000 -0.073 0.000 1.451 246 F CB -0.263 38.856 39.000 0.199 0.000 1.091 246 F HN 0.302 nan 8.300 nan 0.000 0.563 247 E N 0.678 120.711 120.200 -0.277 0.000 2.110 247 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 247 E C 2.196 178.583 176.600 -0.356 0.000 0.988 247 E CA 1.016 56.996 56.400 -0.701 0.000 0.804 247 E CB -0.169 29.431 29.700 -0.168 0.000 0.745 247 E HN 0.405 nan 8.360 nan 0.000 0.458 248 L N 1.030 122.109 121.223 -0.240 0.000 2.127 248 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 248 L C 1.970 178.742 176.870 -0.163 0.000 1.089 248 L CA 0.766 55.469 54.840 -0.229 0.000 0.757 248 L CB -0.497 41.279 42.059 -0.471 0.000 0.899 248 L HN 0.170 nan 8.230 nan 0.000 0.434 249 N N 0.100 118.672 118.700 -0.213 0.000 2.430 249 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 249 N C 1.419 176.865 175.510 -0.107 0.000 1.032 249 N CA 1.387 54.363 53.050 -0.123 0.000 0.893 249 N CB -0.028 38.397 38.487 -0.103 0.000 0.957 249 N HN 0.388 nan 8.380 nan 0.000 0.442 250 A N -0.741 121.999 122.820 -0.134 0.000 2.312 250 A HA 0.323 4.643 4.320 -0.000 0.000 0.215 250 A C 0.646 178.225 177.584 -0.007 0.000 1.256 250 A CA -0.056 51.927 52.037 -0.090 0.000 0.966 250 A CB 0.722 19.686 19.000 -0.060 0.000 1.053 250 A HN 0.050 nan 8.150 nan 0.000 0.510 251 R N -0.494 120.014 120.500 0.013 0.000 2.771 251 R HA 0.369 4.709 4.340 -0.000 0.000 0.274 251 R C -2.211 174.151 176.300 0.102 0.000 0.987 251 R CA -1.757 54.389 56.100 0.076 0.000 0.908 251 R CB 1.953 32.330 30.300 0.128 0.000 1.213 251 R HN -0.060 nan 8.270 nan 0.000 0.468 252 P HA -0.090 nan 4.420 nan 0.000 0.219 252 P C -0.452 176.605 177.300 -0.404 0.000 1.150 252 P CA 1.425 64.376 63.100 -0.247 0.000 0.814 252 P CB 0.349 31.799 31.700 -0.417 0.000 0.787 253 F N -1.305 118.726 119.950 0.135 0.000 2.588 253 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 253 F C 0.219 176.072 175.800 0.089 0.000 1.069 253 F CA -1.089 56.969 58.000 0.096 0.000 0.931 253 F CB 1.827 40.861 39.000 0.057 0.000 1.260 253 F HN -0.366 nan 8.300 nan 0.000 0.465 254 S N 1.268 117.104 115.700 0.226 0.000 2.756 254 S HA 0.339 4.809 4.470 -0.000 0.000 0.303 254 S C 0.128 174.743 174.600 0.025 0.000 1.135 254 S CA -0.715 57.591 58.200 0.176 0.000 1.066 254 S CB 0.384 63.687 63.200 0.171 0.000 1.008 254 S HN 0.623 nan 8.310 nan 0.000 0.482 255 N N 3.232 121.794 118.700 -0.231 0.000 2.331 255 N HA -0.017 4.723 4.740 -0.000 0.000 0.180 255 N C 0.934 175.968 175.510 -0.792 0.000 1.019 255 N CA 0.833 53.440 53.050 -0.739 0.000 0.881 255 N CB -0.172 37.386 38.487 -1.549 0.000 0.972 255 N HN 0.785 nan 8.380 nan 0.000 0.435 256 W N 1.584 122.582 121.300 -0.502 0.000 2.374 256 W HA 0.070 4.730 4.660 -0.000 0.000 0.288 256 W C 2.026 178.672 176.519 0.212 0.000 1.218 256 W CA 0.258 57.563 57.345 -0.065 0.000 1.245 256 W CB -0.276 29.256 29.460 0.120 0.000 1.126 256 W HN -0.004 nan 8.180 nan 0.000 0.545 257 I N 0.559 121.402 120.570 0.455 0.000 2.286 257 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 257 I C 1.739 178.183 176.117 0.544 0.000 1.115 257 I CA 1.168 62.828 61.300 0.599 0.000 1.392 257 I CB -0.528 37.565 38.000 0.154 0.000 1.065 257 I HN 0.012 nan 8.210 nan 0.000 0.418 258 N N 1.014 119.827 118.700 0.187 0.000 2.512 258 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 258 N C 1.629 177.144 175.510 0.009 0.000 1.073 258 N CA 1.032 54.132 53.050 0.082 0.000 0.911 258 N CB -0.042 38.412 38.487 -0.056 0.000 0.964 258 N HN 0.317 nan 8.380 nan 0.000 0.447 259 A N -0.275 122.486 122.820 -0.098 0.000 2.169 259 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 259 A C 0.277 177.495 177.584 -0.611 0.000 1.153 259 A CA 0.348 52.150 52.037 -0.392 0.000 0.756 259 A CB -0.086 18.565 19.000 -0.581 0.000 0.813 259 A HN 0.059 nan 8.150 nan 0.000 0.471 260 F N -0.440 119.592 119.950 0.137 0.000 2.523 260 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 260 F C 1.004 176.883 175.800 0.131 0.000 1.061 260 F CA -0.484 57.529 58.000 0.021 0.000 0.967 260 F CB 1.256 40.065 39.000 -0.318 0.000 1.218 260 F HN -0.003 nan 8.300 nan 0.000 0.480 261 T N -2.032 112.677 114.554 0.258 0.000 2.847 261 T HA 0.202 4.552 4.350 -0.000 0.000 0.279 261 T C 0.804 175.707 174.700 0.339 0.000 0.984 261 T CA -0.515 61.731 62.100 0.242 0.000 0.988 261 T CB 1.336 70.301 68.868 0.161 0.000 1.040 261 T HN 0.578 nan 8.240 nan 0.000 0.528 262 Q N 0.317 120.288 119.800 0.284 0.000 2.096 262 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 262 Q C 1.561 177.699 176.000 0.229 0.000 0.982 262 Q CA 2.127 58.098 55.803 0.279 0.000 0.850 262 Q CB -0.702 28.154 28.738 0.197 0.000 0.901 262 Q HN 0.782 nan 8.270 nan 0.000 0.422 263 D N -0.336 120.174 120.400 0.184 0.000 2.219 263 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 263 D C 1.476 177.882 176.300 0.178 0.000 0.970 263 D CA 0.965 55.062 54.000 0.160 0.000 0.851 263 D CB 0.002 40.880 40.800 0.130 0.000 0.943 263 D HN 0.464 nan 8.370 nan 0.000 0.488 264 E N -0.614 119.697 120.200 0.184 0.000 2.072 264 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 264 E C 1.926 178.631 176.600 0.176 0.000 0.982 264 E CA 0.583 57.087 56.400 0.174 0.000 0.803 264 E CB -0.118 29.655 29.700 0.121 0.000 0.755 264 E HN 0.365 nan 8.360 nan 0.000 0.453 265 W N 0.344 121.783 121.300 0.231 0.000 2.358 265 W HA -0.198 4.462 4.660 0.000 0.000 0.303 265 W C 2.178 178.835 176.519 0.231 0.000 1.208 265 W CA 0.465 57.949 57.345 0.232 0.000 1.274 265 W CB -0.297 29.252 29.460 0.148 0.000 1.138 265 W HN -0.064 nan 8.180 nan 0.000 0.515 266 V N -0.588 119.479 119.914 0.256 0.000 2.332 266 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 266 V C 2.126 178.387 176.094 0.279 0.000 1.055 266 V CA 2.164 64.558 62.300 0.156 0.000 1.038 266 V CB -1.125 30.765 31.823 0.112 0.000 0.651 266 V HN 0.095 nan 8.190 nan 0.000 0.450 267 S N -0.777 115.080 115.700 0.262 0.000 2.371 267 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 267 S C 1.742 176.577 174.600 0.391 0.000 1.029 267 S CA 1.449 59.767 58.200 0.197 0.000 0.978 267 S CB -0.373 62.829 63.200 0.003 0.000 0.833 267 S HN 0.590 nan 8.310 nan 0.000 0.466 268 F N 2.592 122.812 119.950 0.449 0.000 2.069 268 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 268 F C 2.329 178.409 175.800 0.466 0.000 1.113 268 F CA 1.605 59.929 58.000 0.541 0.000 1.214 268 F CB -1.109 38.062 39.000 0.286 0.000 0.978 268 F HN 0.232 nan 8.300 nan 0.000 0.474 269 G N -1.359 107.745 108.800 0.508 0.000 2.469 269 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.220 269 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.220 269 G C 1.603 176.618 174.900 0.192 0.000 1.136 269 G CA 1.137 46.429 45.100 0.320 0.000 0.759 269 G HN 0.536 nan 8.290 nan 0.000 0.562 270 Y N 0.854 121.219 120.300 0.109 0.000 2.242 270 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 270 Y C 2.817 178.728 175.900 0.018 0.000 1.137 270 Y CA 1.131 59.244 58.100 0.021 0.000 1.181 270 Y CB -0.171 38.248 38.460 -0.069 0.000 0.989 270 Y HN 0.043 nan 8.280 nan 0.000 0.527 271 V N 0.561 120.501 119.914 0.044 0.000 2.343 271 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 271 V C 2.223 178.273 176.094 -0.073 0.000 1.051 271 V CA 2.240 64.521 62.300 -0.031 0.000 1.036 271 V CB -0.446 31.503 31.823 0.210 0.000 0.654 271 V HN 0.393 nan 8.190 nan 0.000 0.451 272 E N -0.280 119.893 120.200 -0.045 0.000 2.150 272 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 272 E C 1.932 178.638 176.600 0.178 0.000 0.985 272 E CA 1.074 57.517 56.400 0.072 0.000 0.814 272 E CB -0.403 29.317 29.700 0.032 0.000 0.752 272 E HN 0.610 nan 8.360 nan 0.000 0.466 273 D N 0.948 121.380 120.400 0.054 0.000 2.144 273 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 273 D C 2.199 178.557 176.300 0.096 0.000 0.984 273 D CA 0.577 54.636 54.000 0.098 0.000 0.834 273 D CB -0.260 40.503 40.800 -0.061 0.000 0.955 273 D HN 0.165 nan 8.370 nan 0.000 0.465 274 L N 0.961 122.090 121.223 -0.157 0.000 2.046 274 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 274 L C 2.345 179.284 176.870 0.116 0.000 1.077 274 L CA 0.953 55.752 54.840 -0.068 0.000 0.747 274 L CB -0.520 41.417 42.059 -0.203 0.000 0.896 274 L HN 0.122 nan 8.230 nan 0.000 0.432 275 N N 0.094 118.821 118.700 0.044 0.000 2.043 275 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 275 N C 2.066 177.614 175.510 0.064 0.000 1.037 275 N CA 1.841 54.920 53.050 0.049 0.000 0.851 275 N CB -0.183 38.344 38.487 0.067 0.000 1.027 275 N HN 0.235 nan 8.380 nan 0.000 0.422 276 Y N 0.025 120.422 120.300 0.162 0.000 2.145 276 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 276 Y C 2.448 178.445 175.900 0.161 0.000 1.145 276 Y CA 1.723 59.941 58.100 0.197 0.000 1.148 276 Y CB -0.958 37.657 38.460 0.258 0.000 0.981 276 Y HN 0.176 nan 8.280 nan 0.000 0.507 277 Y N -0.874 119.506 120.300 0.132 0.000 2.114 277 Y HA -0.356 4.193 4.550 -0.000 0.000 0.282 277 Y C 1.808 177.428 175.900 -0.466 0.000 1.165 277 Y CA 1.768 59.585 58.100 -0.472 0.000 1.148 277 Y CB -0.719 37.270 38.460 -0.784 0.000 0.972 277 Y HN 0.153 nan 8.280 nan 0.000 0.504 278 Y N -2.666 117.581 120.300 -0.088 0.000 2.476 278 Y HA -0.001 4.549 4.550 0.000 0.000 0.283 278 Y C 2.448 178.288 175.900 -0.100 0.000 1.109 278 Y CA 0.815 58.836 58.100 -0.133 0.000 1.246 278 Y CB -0.450 37.986 38.460 -0.039 0.000 1.068 278 Y HN 0.147 nan 8.280 nan 0.000 0.552 279 c N -1.402 117.241 118.600 0.072 0.000 2.551 279 c HA 0.522 5.092 4.570 -0.000 0.000 0.277 279 c C 1.920 176.020 174.090 0.016 0.000 1.349 279 c CA 0.680 57.032 56.329 0.038 0.000 1.750 279 c CB -0.578 41.945 42.510 0.022 0.000 2.058 279 c HN 0.432 nan 8.230 nan 0.000 0.518 280 A N -0.300 122.537 122.820 0.028 0.000 2.538 280 A HA 0.628 4.947 4.320 -0.000 0.000 0.276 280 A C 0.453 178.079 177.584 0.071 0.000 0.908 280 A CA 0.589 52.665 52.037 0.065 0.000 1.042 280 A CB -0.321 18.757 19.000 0.130 0.000 1.218 280 A HN 0.490 nan 8.150 nan 0.000 0.517 281 G N -0.724 108.036 108.800 -0.067 0.000 3.135 281 G HA2 0.553 4.513 3.960 -0.000 0.000 0.278 281 G HA3 0.553 4.513 3.960 -0.000 0.000 0.278 281 G C -2.446 172.207 174.900 -0.412 0.000 1.302 281 G CA -0.987 44.019 45.100 -0.157 0.000 0.880 281 G HN -0.154 nan 8.290 nan 0.000 0.574 282 P HA 0.002 nan 4.420 nan 0.000 0.223 282 P C 1.743 178.594 177.300 -0.748 0.000 1.144 282 P CA 1.480 64.266 63.100 -0.523 0.000 0.783 282 P CB 0.112 31.616 31.700 -0.327 0.000 0.771 283 G N -1.183 106.787 108.800 -1.383 0.000 2.534 283 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 283 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 283 G C 0.320 175.063 174.900 -0.261 0.000 1.128 283 G CA 0.235 44.753 45.100 -0.969 0.000 0.784 283 G HN 0.239 nan 8.290 nan 0.000 0.542 284 D N -0.077 120.174 120.400 -0.249 0.000 2.440 284 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 284 D C 1.478 177.728 176.300 -0.083 0.000 1.084 284 D CA -0.670 53.278 54.000 -0.087 0.000 0.843 284 D CB 1.270 42.038 40.800 -0.053 0.000 1.097 284 D HN 0.282 nan 8.370 nan 0.000 0.531 285 K N 2.548 122.924 120.400 -0.041 0.000 2.442 285 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 285 K C 0.577 177.177 176.600 -0.000 0.000 1.044 285 K CA 0.727 57.000 56.287 -0.023 0.000 0.948 285 K CB 0.156 32.652 32.500 -0.006 0.000 0.762 285 K HN 0.117 nan 8.250 nan 0.000 0.472 286 N N 0.493 119.199 118.700 0.009 0.000 2.422 286 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 286 N C 1.306 176.846 175.510 0.050 0.000 1.080 286 N CA 0.564 53.636 53.050 0.038 0.000 0.893 286 N CB 0.064 38.579 38.487 0.046 0.000 0.973 286 N HN 0.232 nan 8.380 nan 0.000 0.456 287 M N 0.672 120.284 119.600 0.020 0.000 2.229 287 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 287 M C 2.132 178.455 176.300 0.039 0.000 1.063 287 M CA 0.638 55.952 55.300 0.024 0.000 1.114 287 M CB -1.093 31.502 32.600 -0.008 0.000 1.387 287 M HN 0.082 nan 8.290 nan 0.000 0.420 288 A N 0.387 123.228 122.820 0.035 0.000 1.902 288 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 288 A C 2.450 180.079 177.584 0.074 0.000 1.181 288 A CA 2.072 54.139 52.037 0.051 0.000 0.623 288 A CB -0.846 18.180 19.000 0.043 0.000 0.818 288 A HN 0.472 nan 8.150 nan 0.000 0.443 289 A N -0.620 122.257 122.820 0.095 0.000 1.933 289 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 289 A C 2.209 179.906 177.584 0.188 0.000 1.175 289 A CA 1.733 53.863 52.037 0.153 0.000 0.628 289 A CB -0.827 18.274 19.000 0.169 0.000 0.814 289 A HN 0.383 nan 8.150 nan 0.000 0.444 290 V N -0.239 119.757 119.914 0.136 0.000 2.358 290 V HA -0.145 3.974 4.120 -0.000 0.000 0.246 290 V C 2.713 178.770 176.094 -0.061 0.000 1.047 290 V CA 1.911 64.219 62.300 0.013 0.000 1.035 290 V CB -1.254 30.592 31.823 0.040 0.000 0.658 290 V HN 0.605 nan 8.190 nan 0.000 0.452 291 G N -0.718 108.092 108.800 0.016 0.000 2.534 291 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 291 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 291 G C 1.636 176.581 174.900 0.074 0.000 1.128 291 G CA 0.748 45.870 45.100 0.036 0.000 0.784 291 G HN 0.581 nan 8.290 nan 0.000 0.542 292 A N 0.260 123.121 122.820 0.068 0.000 2.067 292 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 292 A C 2.508 180.141 177.584 0.082 0.000 1.158 292 A CA 1.373 53.463 52.037 0.088 0.000 0.661 292 A CB -0.319 18.742 19.000 0.101 0.000 0.801 292 A HN 0.210 nan 8.150 nan 0.000 0.452 293 V N -1.459 118.465 119.914 0.016 0.000 2.233 293 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 293 V C 2.310 178.443 176.094 0.065 0.000 1.050 293 V CA 2.325 64.614 62.300 -0.017 0.000 1.010 293 V CB -0.971 30.724 31.823 -0.213 0.000 0.637 293 V HN 0.727 nan 8.190 nan 0.000 0.444 294 Y N 0.962 121.252 120.300 -0.017 0.000 2.200 294 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 294 Y C 2.384 178.367 175.900 0.138 0.000 1.137 294 Y CA 1.386 59.533 58.100 0.080 0.000 1.163 294 Y CB -0.608 37.912 38.460 0.100 0.000 0.988 294 Y HN 0.149 nan 8.280 nan 0.000 0.518 295 A N 0.297 123.326 122.820 0.348 0.000 1.883 295 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 295 A C 2.090 179.752 177.584 0.131 0.000 1.186 295 A CA 2.232 54.413 52.037 0.239 0.000 0.624 295 A CB -1.142 17.954 19.000 0.159 0.000 0.822 295 A HN 0.649 nan 8.150 nan 0.000 0.444 296 N N -0.293 118.470 118.700 0.105 0.000 2.171 296 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 296 N C 1.729 177.296 175.510 0.094 0.000 1.021 296 N CA 1.761 54.856 53.050 0.075 0.000 0.854 296 N CB -0.346 38.180 38.487 0.066 0.000 0.994 296 N HN 0.325 nan 8.380 nan 0.000 0.426 297 A N 0.066 122.961 122.820 0.124 0.000 1.902 297 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 297 A C 2.321 180.060 177.584 0.258 0.000 1.181 297 A CA 2.124 54.312 52.037 0.250 0.000 0.623 297 A CB -1.196 17.907 19.000 0.171 0.000 0.818 297 A HN 0.549 nan 8.150 nan 0.000 0.443 298 S N -0.296 115.447 115.700 0.072 0.000 2.402 298 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 298 S C 1.829 176.363 174.600 -0.110 0.000 1.021 298 S CA 1.335 59.384 58.200 -0.251 0.000 0.974 298 S CB -0.623 62.342 63.200 -0.391 0.000 0.800 298 S HN 0.446 nan 8.310 nan 0.000 0.484 299 L N 2.396 123.638 121.223 0.032 0.000 2.046 299 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 299 L C 2.401 179.300 176.870 0.048 0.000 1.077 299 L CA 2.160 57.051 54.840 0.085 0.000 0.747 299 L CB -1.545 40.565 42.059 0.086 0.000 0.896 299 L HN 0.306 nan 8.230 nan 0.000 0.432 300 T N -0.104 114.493 114.554 0.072 0.000 2.746 300 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 300 T C 1.960 176.733 174.700 0.121 0.000 1.039 300 T CA 1.886 64.045 62.100 0.099 0.000 1.142 300 T CB -0.333 68.616 68.868 0.136 0.000 0.866 300 T HN 0.315 nan 8.240 nan 0.000 0.444 301 L N 0.292 121.552 121.223 0.061 0.000 2.046 301 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 301 L C 2.449 179.246 176.870 -0.122 0.000 1.077 301 L CA 1.112 55.874 54.840 -0.130 0.000 0.747 301 L CB -0.569 41.089 42.059 -0.670 0.000 0.896 301 L HN 0.264 nan 8.230 nan 0.000 0.432 302 L N -0.570 120.581 121.223 -0.120 0.000 2.056 302 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 302 L C 2.370 179.218 176.870 -0.036 0.000 1.078 302 L CA 1.084 55.870 54.840 -0.091 0.000 0.749 302 L CB -0.596 41.410 42.059 -0.087 0.000 0.901 302 L HN 0.345 nan 8.230 nan 0.000 0.433 303 N N -0.334 118.363 118.700 -0.004 0.000 2.244 303 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 303 N C 1.881 177.398 175.510 0.012 0.000 1.016 303 N CA 1.062 54.115 53.050 0.005 0.000 0.866 303 N CB -0.033 38.462 38.487 0.013 0.000 0.980 303 N HN 0.489 nan 8.380 nan 0.000 0.430 304 Q N 0.020 119.839 119.800 0.032 0.000 2.083 304 Q HA 0.105 4.445 4.340 -0.000 0.000 0.198 304 Q C 0.660 176.687 176.000 0.046 0.000 0.969 304 Q CA 0.788 56.624 55.803 0.055 0.000 0.838 304 Q CB 0.101 28.912 28.738 0.123 0.000 0.900 304 Q HN 0.356 nan 8.270 nan 0.000 0.436 305 G N -0.084 108.732 108.800 0.028 0.000 2.662 305 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 305 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 305 G C -2.383 172.543 174.900 0.044 0.000 1.271 305 G CA -0.389 44.725 45.100 0.022 0.000 0.816 305 G HN -0.029 nan 8.290 nan 0.000 0.608 306 P HA -0.102 nan 4.420 nan 0.000 0.216 306 P C 1.592 178.932 177.300 0.066 0.000 1.153 306 P CA 1.689 64.821 63.100 0.054 0.000 0.848 306 P CB 0.089 31.809 31.700 0.033 0.000 0.787 307 K N 0.186 120.622 120.400 0.060 0.000 2.057 307 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 307 K C 2.357 179.006 176.600 0.081 0.000 1.049 307 K CA 1.545 57.870 56.287 0.063 0.000 0.931 307 K CB -0.129 32.402 32.500 0.052 0.000 0.714 307 K HN 0.070 nan 8.250 nan 0.000 0.440 308 E N -0.741 119.513 120.200 0.090 0.000 2.042 308 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 308 E C 1.579 178.280 176.600 0.170 0.000 0.974 308 E CA 0.842 57.312 56.400 0.116 0.000 0.806 308 E CB -0.009 29.754 29.700 0.106 0.000 0.769 308 E HN 0.345 nan 8.360 nan 0.000 0.451 309 A N 0.368 123.298 122.820 0.184 0.000 2.095 309 A HA 0.395 4.715 4.320 -0.000 0.000 0.212 309 A C 0.900 178.654 177.584 0.283 0.000 1.162 309 A CA 0.944 53.131 52.037 0.250 0.000 0.753 309 A CB 0.231 19.353 19.000 0.202 0.000 0.840 309 A HN 0.428 nan 8.150 nan 0.000 0.468 310 G N -1.428 107.483 108.800 0.184 0.000 2.525 310 G HA2 0.197 4.157 3.960 -0.000 0.000 0.685 310 G HA3 0.197 4.157 3.960 -0.000 0.000 0.685 310 G C 0.308 175.234 174.900 0.042 0.000 1.285 310 G CA 0.294 45.420 45.100 0.044 0.000 0.849 310 G HN 1.068 nan 8.290 nan 0.000 0.653 311 S N -0.699 114.935 115.700 -0.110 0.000 2.503 311 S HA 0.444 4.914 4.470 -0.000 0.000 0.215 311 S C 0.790 175.226 174.600 -0.275 0.000 1.003 311 S CA 0.406 58.541 58.200 -0.108 0.000 0.910 311 S CB 0.146 63.304 63.200 -0.070 0.000 0.790 311 S HN 0.849 nan 8.310 nan 0.000 0.514 312 L N 1.703 122.575 121.223 -0.584 0.000 2.372 312 L HA 0.569 4.909 4.340 -0.000 0.000 0.274 312 L C -1.675 174.440 176.870 -1.258 0.000 0.988 312 L CA -0.616 53.697 54.840 -0.879 0.000 0.833 312 L CB 1.564 43.066 42.059 -0.928 0.000 1.236 312 L HN 0.126 nan 8.230 nan 0.000 0.410 313 F N 3.310 122.779 119.950 -0.802 0.000 2.434 313 F HA 0.438 4.965 4.527 -0.000 0.000 0.367 313 F C -0.453 175.109 175.800 -0.396 0.000 1.093 313 F CA -0.442 57.212 58.000 -0.577 0.000 1.085 313 F CB 0.892 39.438 39.000 -0.756 0.000 1.322 313 F HN 0.173 nan 8.300 nan 0.000 0.452 314 F N 2.910 122.882 119.950 0.036 0.000 2.371 314 F HA 0.386 4.913 4.527 -0.000 0.000 0.363 314 F C 0.294 176.127 175.800 0.055 0.000 1.122 314 F CA -1.328 56.602 58.000 -0.116 0.000 1.129 314 F CB 0.490 39.417 39.000 -0.121 0.000 1.173 314 F HN 0.325 nan 8.300 nan 0.000 0.489 315 N N 3.496 122.184 118.700 -0.020 0.000 2.370 315 N HA 0.543 5.283 4.740 -0.000 0.000 0.303 315 N C -1.432 173.777 175.510 -0.502 0.000 1.103 315 N CA -0.419 52.703 53.050 0.120 0.000 0.848 315 N CB 2.260 41.018 38.487 0.452 0.000 1.235 315 N HN 0.203 nan 8.380 nan 0.000 0.496 316 F N 0.448 120.502 119.950 0.175 0.000 2.547 316 F HA 0.717 5.244 4.527 -0.000 0.000 0.316 316 F C 0.414 176.235 175.800 0.036 0.000 1.121 316 F CA -0.545 57.493 58.000 0.063 0.000 0.911 316 F CB 1.782 40.809 39.000 0.046 0.000 1.179 316 F HN 0.573 nan 8.300 nan 0.000 0.443 317 A N 1.582 124.456 122.820 0.090 0.000 4.642 317 A HA 0.674 4.994 4.320 -0.000 0.000 0.248 317 A C -1.323 176.150 177.584 -0.185 0.000 0.987 317 A CA -0.599 51.416 52.037 -0.035 0.000 0.622 317 A CB 1.174 20.210 19.000 0.061 0.000 1.769 317 A HN 0.706 nan 8.150 nan 0.000 0.864 318 H N 0.260 119.376 119.070 0.077 0.000 2.676 318 H HA 0.258 4.814 4.556 -0.000 0.000 0.352 318 H C 0.097 175.438 175.328 0.020 0.000 1.193 318 H CA 0.174 56.263 56.048 0.069 0.000 1.243 318 H CB 1.153 30.954 29.762 0.064 0.000 1.751 318 H HN 0.806 nan 8.280 nan 0.000 0.567 319 D N -0.050 120.447 120.400 0.161 0.000 2.116 319 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 319 D C 1.528 177.940 176.300 0.186 0.000 0.998 319 D CA 2.015 56.094 54.000 0.132 0.000 0.836 319 D CB -1.131 39.812 40.800 0.237 0.000 0.951 319 D HN 0.614 nan 8.370 nan 0.000 0.449 320 T N -2.781 111.912 114.554 0.231 0.000 3.155 320 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 320 T C 1.112 175.878 174.700 0.109 0.000 1.160 320 T CA 0.766 62.969 62.100 0.172 0.000 1.075 320 T CB -0.613 68.314 68.868 0.099 0.000 0.921 320 T HN 0.268 nan 8.240 nan 0.000 0.533 321 N N 0.016 118.778 118.700 0.103 0.000 2.348 321 N HA 0.381 5.121 4.740 -0.000 0.000 0.183 321 N C 1.413 176.912 175.510 -0.019 0.000 1.094 321 N CA -0.014 53.067 53.050 0.051 0.000 0.885 321 N CB 0.202 38.738 38.487 0.081 0.000 1.065 321 N HN 0.289 nan 8.380 nan 0.000 0.472 322 I N 0.687 121.246 120.570 -0.018 0.000 2.400 322 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 322 I C 2.311 178.410 176.117 -0.030 0.000 1.109 322 I CA 1.035 62.291 61.300 -0.072 0.000 1.425 322 I CB -0.450 37.506 38.000 -0.074 0.000 1.094 322 I HN 0.243 nan 8.210 nan 0.000 0.425 323 T N -0.676 113.892 114.554 0.023 0.000 2.759 323 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 323 T C -0.551 174.194 174.700 0.075 0.000 1.042 323 T CA 0.973 63.113 62.100 0.068 0.000 1.140 323 T CB -1.843 67.122 68.868 0.162 0.000 0.864 323 T HN 0.165 nan 8.240 nan 0.000 0.455 324 P HA 0.179 nan 4.420 nan 0.000 0.221 324 P C 1.504 178.827 177.300 0.038 0.000 1.150 324 P CA 0.606 63.732 63.100 0.043 0.000 0.800 324 P CB -0.191 31.527 31.700 0.032 0.000 0.787 325 I N -1.372 119.205 120.570 0.011 0.000 2.202 325 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 325 I C 2.185 178.337 176.117 0.059 0.000 1.091 325 I CA 1.279 62.589 61.300 0.017 0.000 1.368 325 I CB -0.640 37.306 38.000 -0.091 0.000 1.058 325 I HN -0.110 nan 8.210 nan 0.000 0.410 326 L N 0.580 121.836 121.223 0.054 0.000 2.046 326 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 326 L C 2.880 179.822 176.870 0.119 0.000 1.077 326 L CA 1.380 56.275 54.840 0.092 0.000 0.747 326 L CB -0.799 41.304 42.059 0.073 0.000 0.896 326 L HN 0.243 nan 8.230 nan 0.000 0.432 327 A N 0.133 123.015 122.820 0.104 0.000 1.877 327 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 327 A C 2.558 180.192 177.584 0.084 0.000 1.186 327 A CA 1.817 53.906 52.037 0.087 0.000 0.620 327 A CB -0.772 18.257 19.000 0.048 0.000 0.822 327 A HN 0.401 nan 8.150 nan 0.000 0.443 328 A N -0.329 122.542 122.820 0.084 0.000 1.908 328 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 328 A C 2.085 179.738 177.584 0.115 0.000 1.181 328 A CA 1.560 53.650 52.037 0.089 0.000 0.627 328 A CB -0.608 18.445 19.000 0.088 0.000 0.818 328 A HN 0.482 nan 8.150 nan 0.000 0.445 329 L N -1.216 120.097 121.223 0.150 0.000 2.465 329 L HA 0.088 4.428 4.340 -0.000 0.000 0.224 329 L C 1.709 178.759 176.870 0.300 0.000 1.145 329 L CA 0.565 55.552 54.840 0.245 0.000 0.834 329 L CB -0.430 41.782 42.059 0.254 0.000 0.944 329 L HN 0.620 nan 8.230 nan 0.000 0.451 330 G N 0.794 109.703 108.800 0.181 0.000 2.176 330 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 330 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 330 G C 0.176 175.153 174.900 0.129 0.000 1.024 330 G CA 0.267 45.441 45.100 0.123 0.000 0.755 330 G HN 0.281 nan 8.290 nan 0.000 0.507 331 V N -2.568 117.457 119.914 0.184 0.000 2.630 331 V HA 0.811 4.931 4.120 -0.000 0.000 0.305 331 V C 1.373 177.563 176.094 0.161 0.000 1.046 331 V CA -0.599 61.809 62.300 0.180 0.000 0.934 331 V CB 1.618 33.587 31.823 0.243 0.000 1.003 331 V HN 1.102 nan 8.190 nan 0.000 0.451 332 L N 2.195 123.508 121.223 0.149 0.000 3.597 332 L HA -0.131 4.209 4.340 -0.000 0.000 0.440 332 L C -0.386 176.623 176.870 0.233 0.000 1.277 332 L CA 0.146 55.085 54.840 0.165 0.000 0.852 332 L CB -1.454 40.678 42.059 0.122 0.000 1.708 332 L HN 0.611 nan 8.230 nan 0.000 0.885 333 I N 0.722 121.393 120.570 0.169 0.000 2.307 333 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 333 I C -1.417 174.772 176.117 0.119 0.000 1.021 333 I CA -2.024 59.370 61.300 0.156 0.000 1.224 333 I CB 0.646 38.705 38.000 0.098 0.000 1.376 333 I HN -0.084 nan 8.210 nan 0.000 0.470 334 P HA 0.104 nan 4.420 nan 0.000 0.267 334 P C 1.017 178.331 177.300 0.025 0.000 1.200 334 P CA -0.050 63.066 63.100 0.027 0.000 0.772 334 P CB 0.785 32.410 31.700 -0.125 0.000 0.855 335 N N 0.993 119.700 118.700 0.012 0.000 2.364 335 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 335 N C 0.077 175.595 175.510 0.014 0.000 1.022 335 N CA 1.213 54.271 53.050 0.014 0.000 0.883 335 N CB 0.376 38.868 38.487 0.008 0.000 0.965 335 N HN 0.582 nan 8.380 nan 0.000 0.438 336 E N -0.353 119.847 120.200 -0.001 0.000 2.412 336 E HA 0.170 4.520 4.350 -0.000 0.000 0.279 336 E C -1.632 174.954 176.600 -0.023 0.000 0.984 336 E CA -0.798 55.608 56.400 0.011 0.000 0.788 336 E CB 1.516 31.221 29.700 0.008 0.000 1.277 336 E HN -0.037 nan 8.360 nan 0.000 0.455 337 D N 1.568 121.996 120.400 0.047 0.000 2.472 337 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 337 D C -0.033 176.212 176.300 -0.090 0.000 1.141 337 D CA 0.501 54.537 54.000 0.060 0.000 0.875 337 D CB 0.532 41.517 40.800 0.309 0.000 1.192 337 D HN 0.255 nan 8.370 nan 0.000 0.450 338 L N 4.396 125.372 121.223 -0.411 0.000 2.499 338 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 338 L C -1.663 175.267 176.870 0.100 0.000 1.195 338 L CA -1.391 53.327 54.840 -0.203 0.000 0.882 338 L CB -0.152 41.661 42.059 -0.410 0.000 1.133 338 L HN 0.148 nan 8.230 nan 0.000 0.483 339 P HA 0.062 nan 4.420 nan 0.000 0.271 339 P C 0.445 177.833 177.300 0.148 0.000 1.216 339 P CA -0.225 62.934 63.100 0.100 0.000 0.776 339 P CB 1.110 32.837 31.700 0.045 0.000 0.881 340 L N 1.551 122.814 121.223 0.066 0.000 2.341 340 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 340 L C 1.600 178.485 176.870 0.026 0.000 1.115 340 L CA 1.005 55.861 54.840 0.026 0.000 0.820 340 L CB -0.544 41.470 42.059 -0.075 0.000 0.944 340 L HN 0.398 nan 8.230 nan 0.000 0.452 341 D N 0.348 120.757 120.400 0.014 0.000 2.369 341 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 341 D C 0.646 176.926 176.300 -0.032 0.000 1.077 341 D CA -0.131 53.860 54.000 -0.015 0.000 0.842 341 D CB 0.363 41.149 40.800 -0.023 0.000 0.947 341 D HN 0.369 nan 8.370 nan 0.000 0.509 342 R N -1.381 119.094 120.500 -0.041 0.000 2.692 342 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 342 R C -1.525 174.532 176.300 -0.405 0.000 1.030 342 R CA -1.001 55.011 56.100 -0.146 0.000 0.882 342 R CB 0.954 31.195 30.300 -0.099 0.000 1.250 342 R HN -0.207 nan 8.270 nan 0.000 0.465 343 V N 1.514 121.033 119.914 -0.657 0.000 2.439 343 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 343 V C 0.580 176.060 176.094 -1.023 0.000 1.040 343 V CA -0.032 61.423 62.300 -1.409 0.000 1.002 343 V CB 0.905 31.882 31.823 -1.409 0.000 1.000 343 V HN 0.849 nan 8.190 nan 0.000 0.477 344 A N 6.552 128.813 122.820 -0.932 0.000 2.922 344 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 344 A C -0.071 177.346 177.584 -0.279 0.000 1.588 344 A CA -0.397 51.437 52.037 -0.338 0.000 1.288 344 A CB -0.799 18.140 19.000 -0.101 0.000 1.130 344 A HN 0.614 nan 8.150 nan 0.000 0.557 345 F N 1.004 120.871 119.950 -0.139 0.000 2.623 345 F HA 0.311 4.838 4.527 -0.000 0.000 0.383 345 F C 1.678 177.459 175.800 -0.032 0.000 1.077 345 F CA 1.910 59.867 58.000 -0.073 0.000 1.268 345 F CB 0.464 39.423 39.000 -0.068 0.000 1.053 345 F HN 0.804 nan 8.300 nan 0.000 0.571 346 G N 2.151 111.049 108.800 0.163 0.000 2.176 346 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 346 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 346 G C 0.074 175.013 174.900 0.065 0.000 0.979 346 G CA 0.070 45.230 45.100 0.100 0.000 0.641 346 G HN 1.008 nan 8.290 nan 0.000 0.530 347 N N 0.900 119.633 118.700 0.054 0.000 2.453 347 N HA 0.497 5.237 4.740 -0.000 0.000 0.253 347 N C -0.426 175.125 175.510 0.067 0.000 1.252 347 N CA -0.757 52.322 53.050 0.048 0.000 0.917 347 N CB 0.911 39.414 38.487 0.028 0.000 1.117 347 N HN 0.116 nan 8.380 nan 0.000 0.442 348 P HA -0.146 nan 4.420 nan 0.000 0.226 348 P C -0.299 177.054 177.300 0.088 0.000 1.153 348 P CA 0.910 64.063 63.100 0.088 0.000 0.777 348 P CB -0.041 31.727 31.700 0.113 0.000 0.794 349 Y N 1.350 121.639 120.300 -0.020 0.000 2.851 349 Y HA 0.227 4.777 4.550 0.000 0.000 0.369 349 Y C 0.626 176.501 175.900 -0.042 0.000 1.226 349 Y CA -0.210 57.876 58.100 -0.023 0.000 1.949 349 Y CB -0.591 37.852 38.460 -0.029 0.000 2.059 349 Y HN -0.154 nan 8.280 nan 0.000 0.420 350 S N 2.881 118.502 115.700 -0.133 0.000 2.592 350 S HA 0.217 4.687 4.470 -0.000 0.000 0.305 350 S C 1.400 175.845 174.600 -0.259 0.000 1.118 350 S CA -0.698 57.419 58.200 -0.137 0.000 1.075 350 S CB -0.272 62.858 63.200 -0.116 0.000 1.107 350 S HN 0.517 nan 8.310 nan 0.000 0.503 351 I N 4.326 124.729 120.570 -0.277 0.000 2.399 351 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 351 I C 2.426 178.358 176.117 -0.307 0.000 1.146 351 I CA 1.526 62.599 61.300 -0.377 0.000 1.412 351 I CB -1.599 36.152 38.000 -0.414 0.000 1.076 351 I HN 0.740 nan 8.210 nan 0.000 0.432 352 G N 0.656 109.309 108.800 -0.245 0.000 2.559 352 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 352 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 352 G C 1.268 175.995 174.900 -0.289 0.000 1.126 352 G CA 0.265 45.210 45.100 -0.259 0.000 0.778 352 G HN 0.377 nan 8.290 nan 0.000 0.543 353 N N -0.362 118.167 118.700 -0.285 0.000 2.203 353 N HA 0.280 5.020 4.740 -0.000 0.000 0.207 353 N C 1.149 176.497 175.510 -0.270 0.000 1.130 353 N CA 0.011 52.896 53.050 -0.276 0.000 0.861 353 N CB 0.812 39.151 38.487 -0.247 0.000 1.005 353 N HN 0.357 nan 8.380 nan 0.000 0.507 354 I N -0.768 119.623 120.570 -0.299 0.000 3.674 354 I HA 0.064 4.234 4.170 -0.000 0.000 0.248 354 I C 0.417 176.370 176.117 -0.274 0.000 1.134 354 I CA 0.258 61.379 61.300 -0.298 0.000 1.519 354 I CB 0.513 38.269 38.000 -0.406 0.000 1.598 354 I HN -0.185 nan 8.210 nan 0.000 0.442 355 V N -0.018 119.700 119.914 -0.327 0.000 2.468 355 V HA 0.464 4.584 4.120 -0.000 0.000 0.256 355 V C -2.695 173.277 176.094 -0.203 0.000 0.998 355 V CA -1.529 60.616 62.300 -0.259 0.000 1.114 355 V CB -0.368 31.294 31.823 -0.268 0.000 1.378 355 V HN 0.021 nan 8.190 nan 0.000 0.573 356 P HA 0.303 nan 4.420 nan 0.000 0.279 356 P C 0.183 177.480 177.300 -0.005 0.000 1.282 356 P CA -0.528 62.538 63.100 -0.058 0.000 0.788 356 P CB 0.807 32.450 31.700 -0.094 0.000 1.139 357 M N -0.164 119.444 119.600 0.012 0.000 2.261 357 M HA 0.049 4.529 4.480 -0.000 0.000 0.350 357 M C 1.572 177.949 176.300 0.128 0.000 1.343 357 M CA 1.512 56.831 55.300 0.032 0.000 1.003 357 M CB -1.408 31.209 32.600 0.027 0.000 1.848 357 M HN 0.893 nan 8.290 nan 0.000 0.456 358 G N 2.923 111.760 108.800 0.061 0.000 2.168 358 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.263 358 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.263 358 G C 0.551 175.565 174.900 0.190 0.000 0.977 358 G CA 0.274 45.439 45.100 0.109 0.000 0.659 358 G HN 1.140 nan 8.290 nan 0.000 0.533 359 G N -0.333 108.577 108.800 0.183 0.000 2.699 359 G HA2 0.625 4.585 3.960 -0.000 0.000 0.246 359 G HA3 0.625 4.585 3.960 -0.000 0.000 0.246 359 G C -0.138 174.820 174.900 0.097 0.000 1.219 359 G CA 0.563 45.740 45.100 0.129 0.000 0.866 359 G HN 1.895 nan 8.290 nan 0.000 0.572 360 H N -2.366 116.731 119.070 0.044 0.000 3.094 360 H HA 0.506 5.062 4.556 -0.000 0.000 0.346 360 H C -1.654 173.694 175.328 0.033 0.000 1.238 360 H CA -1.175 54.880 56.048 0.011 0.000 1.209 360 H CB 1.363 31.143 29.762 0.030 0.000 1.911 360 H HN 0.583 nan 8.280 nan 0.000 0.540 361 L N 2.107 123.410 121.223 0.134 0.000 2.298 361 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 361 L C -0.891 176.085 176.870 0.176 0.000 1.013 361 L CA 0.120 55.024 54.840 0.107 0.000 0.824 361 L CB 1.595 43.665 42.059 0.019 0.000 1.221 361 L HN 0.919 nan 8.230 nan 0.000 0.418 362 T N 6.653 121.346 114.554 0.231 0.000 2.770 362 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 362 T C -0.005 174.769 174.700 0.124 0.000 0.988 362 T CA -0.126 62.106 62.100 0.221 0.000 0.957 362 T CB 0.683 69.770 68.868 0.365 0.000 0.930 362 T HN 0.411 nan 8.240 nan 0.000 0.443 363 I N 3.338 123.939 120.570 0.052 0.000 2.312 363 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 363 I C 0.455 176.531 176.117 -0.068 0.000 1.008 363 I CA -0.548 60.739 61.300 -0.022 0.000 1.226 363 I CB 1.085 39.050 38.000 -0.058 0.000 1.371 363 I HN 0.503 nan 8.210 nan 0.000 0.468 364 E N 6.246 126.419 120.200 -0.046 0.000 2.175 364 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 364 E C -0.525 176.042 176.600 -0.054 0.000 0.969 364 E CA -0.844 55.532 56.400 -0.039 0.000 0.796 364 E CB 2.137 31.871 29.700 0.057 0.000 1.104 364 E HN 0.402 nan 8.360 nan 0.000 0.395 365 R N 3.737 124.203 120.500 -0.057 0.000 2.229 365 R HA 0.344 4.684 4.340 -0.000 0.000 0.328 365 R C -0.887 175.426 176.300 0.022 0.000 1.009 365 R CA -0.402 55.670 56.100 -0.047 0.000 0.864 365 R CB 0.458 30.719 30.300 -0.064 0.000 1.085 365 R HN 0.441 nan 8.270 nan 0.000 0.453 366 L N 2.284 123.542 121.223 0.058 0.000 2.307 366 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 366 L C 0.118 177.066 176.870 0.129 0.000 1.023 366 L CA -0.515 54.388 54.840 0.105 0.000 0.810 366 L CB 1.969 44.104 42.059 0.126 0.000 1.231 366 L HN 0.500 nan 8.230 nan 0.000 0.423 367 S N 2.355 118.120 115.700 0.108 0.000 2.448 367 S HA 0.500 4.970 4.470 -0.000 0.000 0.320 367 S C -0.628 174.039 174.600 0.112 0.000 1.071 367 S CA -0.514 57.746 58.200 0.101 0.000 1.113 367 S CB 0.160 63.403 63.200 0.072 0.000 0.972 367 S HN 0.648 nan 8.310 nan 0.000 0.465 368 c N 4.748 123.447 118.600 0.164 0.000 2.456 368 c HA 0.549 5.119 4.570 -0.000 0.000 0.325 368 c C 0.479 174.635 174.090 0.109 0.000 1.217 368 c CA -0.902 55.502 56.329 0.126 0.000 1.687 368 c CB 1.217 43.803 42.510 0.126 0.000 2.270 368 c HN 0.862 nan 8.230 nan 0.000 0.499 369 Q N 1.024 120.857 119.800 0.056 0.000 2.316 369 Q HA 0.557 4.897 4.340 -0.000 0.000 0.215 369 Q C 0.269 176.295 176.000 0.043 0.000 1.020 369 Q CA -0.400 55.430 55.803 0.045 0.000 0.970 369 Q CB 0.584 29.336 28.738 0.023 0.000 1.187 369 Q HN 0.897 nan 8.270 nan 0.000 0.546 370 A N 0.800 123.642 122.820 0.036 0.000 2.462 370 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 370 A C 0.076 177.660 177.584 -0.001 0.000 1.076 370 A CA 0.154 52.207 52.037 0.028 0.000 0.773 370 A CB 0.017 19.033 19.000 0.027 0.000 1.010 370 A HN 0.673 nan 8.150 nan 0.000 0.493 371 T N -2.103 112.440 114.554 -0.019 0.000 2.888 371 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 371 T C 0.916 175.597 174.700 -0.033 0.000 1.063 371 T CA -0.035 62.041 62.100 -0.039 0.000 1.010 371 T CB 1.373 70.194 68.868 -0.078 0.000 1.214 371 T HN 1.363 nan 8.240 nan 0.000 0.533 372 A N 0.317 123.115 122.820 -0.036 0.000 2.178 372 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 372 A C 1.795 179.360 177.584 -0.032 0.000 1.157 372 A CA 1.582 53.602 52.037 -0.028 0.000 0.689 372 A CB -1.038 17.945 19.000 -0.028 0.000 0.787 372 A HN 1.019 nan 8.150 nan 0.000 0.465 373 L N -3.445 117.747 121.223 -0.050 0.000 2.966 373 L HA 0.429 4.769 4.340 -0.000 0.000 0.262 373 L C 0.251 177.095 176.870 -0.044 0.000 1.165 373 L CA 0.376 55.184 54.840 -0.053 0.000 0.978 373 L CB -0.456 41.551 42.059 -0.085 0.000 1.337 373 L HN 0.186 nan 8.230 nan 0.000 0.563 374 S N -2.423 113.255 115.700 -0.036 0.000 2.570 374 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 374 S C -1.244 173.393 174.600 0.061 0.000 1.149 374 S CA -0.876 57.330 58.200 0.010 0.000 0.837 374 S CB 1.731 64.878 63.200 -0.088 0.000 1.124 374 S HN 0.034 nan 8.310 nan 0.000 0.465 375 D N 1.290 121.771 120.400 0.135 0.000 2.329 375 D HA 0.245 4.885 4.640 -0.000 0.000 0.246 375 D C 0.225 176.631 176.300 0.177 0.000 1.111 375 D CA -0.251 53.822 54.000 0.121 0.000 0.941 375 D CB 0.738 41.598 40.800 0.100 0.000 1.169 375 D HN 0.768 nan 8.370 nan 0.000 0.441 376 E N -0.158 120.111 120.200 0.114 0.000 2.413 376 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 376 E C 0.058 176.729 176.600 0.119 0.000 1.015 376 E CA -0.115 56.355 56.400 0.116 0.000 0.916 376 E CB 0.333 30.071 29.700 0.064 0.000 0.947 376 E HN 0.533 nan 8.360 nan 0.000 0.440 377 G N 2.219 111.104 108.800 0.142 0.000 2.333 377 G HA2 0.099 4.058 3.960 -0.000 0.000 0.288 377 G HA3 0.099 4.058 3.960 -0.000 0.000 0.288 377 G C -1.178 173.691 174.900 -0.051 0.000 1.286 377 G CA -0.520 44.575 45.100 -0.008 0.000 0.865 377 G HN 0.491 nan 8.290 nan 0.000 0.506 378 T N 0.702 115.097 114.554 -0.264 0.000 2.795 378 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 378 T C -1.230 173.174 174.700 -0.492 0.000 0.980 378 T CA 0.133 62.106 62.100 -0.210 0.000 1.012 378 T CB 0.962 69.754 68.868 -0.128 0.000 0.936 378 T HN 0.386 nan 8.240 nan 0.000 0.457 379 Y N 0.524 120.814 120.300 -0.018 0.000 2.570 379 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 379 Y C -0.228 175.622 175.900 -0.083 0.000 1.014 379 Y CA -1.210 56.873 58.100 -0.028 0.000 1.063 379 Y CB 1.667 40.123 38.460 -0.006 0.000 1.272 379 Y HN 0.299 nan 8.280 nan 0.000 0.477 380 V N 2.646 122.564 119.914 0.008 0.000 2.459 380 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 380 V C -0.602 175.435 176.094 -0.095 0.000 1.029 380 V CA -0.931 61.248 62.300 -0.201 0.000 0.874 380 V CB 1.585 33.003 31.823 -0.676 0.000 0.985 380 V HN 0.726 nan 8.190 nan 0.000 0.438 381 R N 4.780 125.237 120.500 -0.073 0.000 2.621 381 R HA 0.761 5.101 4.340 -0.000 0.000 0.292 381 R C -1.828 174.470 176.300 -0.003 0.000 0.969 381 R CA -0.668 55.440 56.100 0.012 0.000 0.887 381 R CB 1.511 31.848 30.300 0.062 0.000 1.180 381 R HN 0.710 nan 8.270 nan 0.000 0.450 382 L N 4.200 125.450 121.223 0.045 0.000 2.317 382 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 382 L C -0.819 176.116 176.870 0.108 0.000 1.024 382 L CA -1.261 53.617 54.840 0.063 0.000 0.810 382 L CB 2.058 44.161 42.059 0.074 0.000 1.240 382 L HN 0.346 nan 8.230 nan 0.000 0.427 383 V N 4.118 124.105 119.914 0.122 0.000 2.483 383 V HA 0.387 4.507 4.120 -0.000 0.000 0.297 383 V C -0.659 175.509 176.094 0.123 0.000 1.027 383 V CA -0.460 61.924 62.300 0.141 0.000 0.855 383 V CB 2.195 34.138 31.823 0.199 0.000 0.995 383 V HN 0.447 nan 8.190 nan 0.000 0.424 384 L N 5.643 126.898 121.223 0.053 0.000 2.298 384 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 384 L C 0.413 177.220 176.870 -0.106 0.000 1.013 384 L CA 0.227 55.049 54.840 -0.029 0.000 0.824 384 L CB 0.825 42.856 42.059 -0.046 0.000 1.221 384 L HN 0.704 nan 8.230 nan 0.000 0.418 385 N N 4.499 123.040 118.700 -0.265 0.000 2.705 385 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 385 N C 0.051 175.539 175.510 -0.036 0.000 1.008 385 N CA 1.088 53.959 53.050 -0.298 0.000 0.742 385 N CB -0.553 37.769 38.487 -0.274 0.000 0.906 385 N HN 0.771 nan 8.380 nan 0.000 0.541 386 E N -4.458 115.808 120.200 0.110 0.000 3.801 386 E HA -0.237 4.113 4.350 -0.000 0.000 0.319 386 E C -0.023 176.625 176.600 0.080 0.000 0.784 386 E CA 1.470 57.964 56.400 0.157 0.000 1.183 386 E CB -1.540 28.257 29.700 0.162 0.000 1.601 386 E HN 0.743 nan 8.360 nan 0.000 0.441 387 A N 0.453 123.292 122.820 0.031 0.000 2.331 387 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 387 A C 0.275 177.884 177.584 0.042 0.000 1.138 387 A CA -0.370 51.669 52.037 0.004 0.000 0.790 387 A CB 1.445 20.391 19.000 -0.091 0.000 1.206 387 A HN -0.008 nan 8.150 nan 0.000 0.470 388 V N 2.648 122.610 119.914 0.080 0.000 2.540 388 V HA 0.077 4.197 4.120 -0.000 0.000 0.297 388 V C 0.042 176.229 176.094 0.156 0.000 1.024 388 V CA 0.295 62.670 62.300 0.126 0.000 1.105 388 V CB 0.698 32.610 31.823 0.149 0.000 0.938 388 V HN 0.704 nan 8.190 nan 0.000 0.482 389 L N 9.335 130.659 121.223 0.168 0.000 2.301 389 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 389 L C -2.384 174.632 176.870 0.244 0.000 1.022 389 L CA -1.647 53.327 54.840 0.223 0.000 0.854 389 L CB 1.338 43.496 42.059 0.166 0.000 1.226 389 L HN 0.411 nan 8.230 nan 0.000 0.429 390 P HA -0.039 nan 4.420 nan 0.000 0.265 390 P C -0.761 176.708 177.300 0.280 0.000 1.193 390 P CA 0.119 63.343 63.100 0.206 0.000 0.765 390 P CB 0.199 31.931 31.700 0.054 0.000 0.823 391 F N 5.392 125.419 119.950 0.129 0.000 2.659 391 F HA 0.084 4.611 4.527 -0.000 0.000 0.360 391 F C 0.975 176.837 175.800 0.103 0.000 1.218 391 F CA -0.116 57.970 58.000 0.143 0.000 1.317 391 F CB -1.780 37.348 39.000 0.213 0.000 1.697 391 F HN 0.275 nan 8.300 nan 0.000 0.637 392 N N 1.295 119.973 118.700 -0.036 0.000 1.241 392 N HA -0.345 4.395 4.740 -0.000 0.000 0.135 392 N C 0.896 176.346 175.510 -0.101 0.000 0.723 392 N CA 2.020 54.988 53.050 -0.137 0.000 0.950 392 N CB -0.991 37.323 38.487 -0.289 0.000 1.215 392 N HN 0.529 nan 8.380 nan 0.000 0.520 393 D N -0.036 120.284 120.400 -0.133 0.000 2.340 393 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 393 D C 0.648 176.942 176.300 -0.010 0.000 1.039 393 D CA 0.104 54.066 54.000 -0.062 0.000 0.866 393 D CB -0.768 39.995 40.800 -0.062 0.000 0.913 393 D HN 0.479 nan 8.370 nan 0.000 0.523 394 c N 2.421 121.021 118.600 0.001 0.000 2.138 394 c HA 0.518 5.088 4.570 -0.000 0.000 0.398 394 c C 0.931 175.135 174.090 0.191 0.000 1.029 394 c CA 0.001 56.402 56.329 0.120 0.000 1.426 394 c CB -1.906 40.731 42.510 0.212 0.000 1.652 394 c HN 0.401 nan 8.230 nan 0.000 0.486 395 T N -0.334 114.315 114.554 0.158 0.000 3.487 395 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 395 T C 1.018 175.799 174.700 0.134 0.000 1.004 395 T CA 0.284 62.501 62.100 0.195 0.000 0.977 395 T CB -0.269 68.747 68.868 0.247 0.000 1.180 395 T HN 0.662 nan 8.240 nan 0.000 0.490 396 S N 0.024 115.793 115.700 0.114 0.000 2.496 396 S HA 0.341 4.811 4.470 -0.000 0.000 0.224 396 S C 1.339 175.939 174.600 -0.000 0.000 0.996 396 S CA 0.048 58.286 58.200 0.064 0.000 0.927 396 S CB -0.292 62.966 63.200 0.096 0.000 0.774 396 S HN 0.745 nan 8.310 nan 0.000 0.524 397 G N 1.845 110.640 108.800 -0.009 0.000 2.557 397 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 397 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 397 G C -3.036 171.626 174.900 -0.396 0.000 1.237 397 G CA -2.016 42.875 45.100 -0.349 0.000 0.978 397 G HN 0.154 nan 8.290 nan 0.000 0.498 398 P HA 0.167 nan 4.420 nan 0.000 0.267 398 P C 0.823 177.977 177.300 -0.244 0.000 1.200 398 P CA 1.516 64.404 63.100 -0.354 0.000 0.772 398 P CB 0.738 32.239 31.700 -0.331 0.000 0.855 399 G N 2.515 111.175 108.800 -0.233 0.000 2.283 399 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 399 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 399 G C -0.005 174.931 174.900 0.061 0.000 1.029 399 G CA 0.298 45.348 45.100 -0.084 0.000 0.840 399 G HN 0.557 nan 8.290 nan 0.000 0.505 400 Y N -2.034 118.261 120.300 -0.008 0.000 3.929 400 Y HA -0.281 4.269 4.550 -0.000 0.000 0.225 400 Y C 1.583 177.517 175.900 0.058 0.000 1.200 400 Y CA 1.126 59.239 58.100 0.022 0.000 1.791 400 Y CB -2.439 36.040 38.460 0.033 0.000 1.561 400 Y HN 1.180 nan 8.280 nan 0.000 0.657 401 S N -1.699 114.063 115.700 0.104 0.000 2.661 401 S HA 0.616 5.086 4.470 -0.000 0.000 0.265 401 S C 0.212 174.947 174.600 0.224 0.000 1.225 401 S CA -0.408 57.881 58.200 0.148 0.000 0.986 401 S CB 2.230 65.490 63.200 0.101 0.000 1.008 401 S HN 0.530 nan 8.310 nan 0.000 0.565 402 c N 2.241 121.005 118.600 0.273 0.000 2.345 402 c HA 0.647 5.217 4.570 -0.000 0.000 0.323 402 c C -2.852 171.425 174.090 0.312 0.000 1.276 402 c CA -1.960 54.565 56.329 0.326 0.000 1.543 402 c CB 0.272 43.033 42.510 0.418 0.000 2.211 402 c HN 0.697 nan 8.230 nan 0.000 0.493 403 P HA -0.001 nan 4.420 nan 0.000 0.262 403 P C 0.794 178.081 177.300 -0.022 0.000 1.182 403 P CA 0.166 63.245 63.100 -0.035 0.000 0.761 403 P CB 0.405 32.117 31.700 0.021 0.000 0.795 404 L N 5.171 126.304 121.223 -0.151 0.000 2.051 404 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 404 L C 2.093 178.998 176.870 0.059 0.000 1.076 404 L CA 2.565 57.386 54.840 -0.032 0.000 0.758 404 L CB -1.397 40.606 42.059 -0.093 0.000 0.890 404 L HN 0.433 nan 8.230 nan 0.000 0.433 405 A N -0.698 122.124 122.820 0.004 0.000 1.902 405 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 405 A C 2.077 179.704 177.584 0.073 0.000 1.181 405 A CA 2.099 54.153 52.037 0.028 0.000 0.623 405 A CB -0.894 18.105 19.000 -0.001 0.000 0.818 405 A HN 0.636 nan 8.150 nan 0.000 0.443 406 N N -1.801 116.960 118.700 0.103 0.000 2.142 406 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 406 N C 1.599 177.229 175.510 0.200 0.000 1.023 406 N CA 1.517 54.649 53.050 0.137 0.000 0.852 406 N CB -0.444 38.138 38.487 0.158 0.000 0.998 406 N HN 0.593 nan 8.380 nan 0.000 0.424 407 Y N 1.639 122.012 120.300 0.123 0.000 2.165 407 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 407 Y C 2.183 178.138 175.900 0.092 0.000 1.155 407 Y CA 1.606 59.789 58.100 0.139 0.000 1.164 407 Y CB -0.658 37.820 38.460 0.028 0.000 0.978 407 Y HN 0.028 nan 8.280 nan 0.000 0.513 408 T N -0.551 114.078 114.554 0.126 0.000 2.708 408 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 408 T C 2.029 176.726 174.700 -0.005 0.000 1.037 408 T CA 1.811 63.932 62.100 0.035 0.000 1.146 408 T CB -0.490 68.414 68.868 0.060 0.000 0.865 408 T HN 0.403 nan 8.240 nan 0.000 0.435 409 S N 1.489 117.204 115.700 0.025 0.000 2.368 409 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 409 S C 2.074 176.680 174.600 0.010 0.000 1.030 409 S CA 0.899 59.109 58.200 0.017 0.000 0.999 409 S CB -0.508 62.709 63.200 0.028 0.000 0.844 409 S HN 0.416 nan 8.310 nan 0.000 0.459 410 I N 1.036 121.620 120.570 0.024 0.000 2.142 410 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 410 I C 2.102 178.220 176.117 0.002 0.000 1.078 410 I CA 1.025 62.346 61.300 0.035 0.000 1.343 410 I CB -0.445 37.634 38.000 0.131 0.000 1.046 410 I HN 0.189 nan 8.210 nan 0.000 0.405 411 L N 0.648 121.821 121.223 -0.083 0.000 2.017 411 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 411 L C 2.229 179.078 176.870 -0.034 0.000 1.073 411 L CA 1.742 56.527 54.840 -0.092 0.000 0.745 411 L CB -1.137 40.791 42.059 -0.218 0.000 0.894 411 L HN 0.244 nan 8.230 nan 0.000 0.432 412 N N -0.276 118.405 118.700 -0.032 0.000 2.104 412 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 412 N C 1.869 177.379 175.510 -0.001 0.000 1.024 412 N CA 1.216 54.260 53.050 -0.011 0.000 0.853 412 N CB -0.211 38.270 38.487 -0.009 0.000 1.008 412 N HN 0.377 nan 8.380 nan 0.000 0.424 413 K N 0.336 120.736 120.400 0.000 0.000 2.167 413 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 413 K C 0.792 177.397 176.600 0.009 0.000 1.052 413 K CA 0.872 57.161 56.287 0.005 0.000 0.956 413 K CB 0.206 32.708 32.500 0.004 0.000 0.735 413 K HN 0.163 nan 8.250 nan 0.000 0.451 414 N N 0.274 118.982 118.700 0.013 0.000 2.348 414 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 414 N C 0.117 175.646 175.510 0.032 0.000 1.094 414 N CA 0.014 53.077 53.050 0.022 0.000 0.885 414 N CB 0.508 39.010 38.487 0.025 0.000 1.065 414 N HN 0.078 nan 8.380 nan 0.000 0.472 415 L N 3.151 124.393 121.223 0.033 0.000 2.455 415 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 415 L C -1.924 174.976 176.870 0.050 0.000 1.174 415 L CA -1.187 53.681 54.840 0.046 0.000 0.869 415 L CB -0.041 42.045 42.059 0.045 0.000 1.130 415 L HN -0.139 nan 8.230 nan 0.000 0.474 416 P HA 0.118 nan 4.420 nan 0.000 0.276 416 P C -1.130 176.220 177.300 0.083 0.000 1.261 416 P CA -0.582 62.555 63.100 0.062 0.000 0.800 416 P CB 0.539 32.278 31.700 0.065 0.000 1.066 417 D N -0.734 119.711 120.400 0.075 0.000 2.277 417 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 417 D C 0.553 176.930 176.300 0.128 0.000 1.134 417 D CA -0.206 53.848 54.000 0.090 0.000 0.863 417 D CB 0.284 41.113 40.800 0.049 0.000 1.143 417 D HN 0.306 nan 8.370 nan 0.000 0.458 418 Y N 3.024 123.349 120.300 0.043 0.000 2.092 418 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 418 Y C 2.319 178.246 175.900 0.046 0.000 1.126 418 Y CA 2.477 60.606 58.100 0.048 0.000 1.111 418 Y CB -0.996 37.499 38.460 0.058 0.000 0.987 418 Y HN 0.536 nan 8.280 nan 0.000 0.489 419 T N -2.670 111.658 114.554 -0.377 0.000 2.720 419 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 419 T C 1.854 176.401 174.700 -0.255 0.000 1.037 419 T CA 2.157 63.988 62.100 -0.448 0.000 1.144 419 T CB -1.286 67.471 68.868 -0.184 0.000 0.864 419 T HN 0.405 nan 8.240 nan 0.000 0.444 420 T N 1.972 116.449 114.554 -0.127 0.000 2.614 420 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 420 T C 2.317 176.973 174.700 -0.074 0.000 1.055 420 T CA 2.023 64.077 62.100 -0.076 0.000 1.162 420 T CB -1.112 67.737 68.868 -0.032 0.000 0.863 420 T HN 0.527 nan 8.240 nan 0.000 0.414 421 T N 1.110 115.636 114.554 -0.048 0.000 2.699 421 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 421 T C 1.966 176.645 174.700 -0.035 0.000 1.036 421 T CA 1.215 63.305 62.100 -0.017 0.000 1.147 421 T CB -0.565 68.323 68.868 0.034 0.000 0.862 421 T HN 0.414 nan 8.240 nan 0.000 0.446 422 c N 1.641 120.177 118.600 -0.106 0.000 2.673 422 c HA 0.337 4.907 4.570 -0.000 0.000 0.274 422 c C 1.154 175.172 174.090 -0.119 0.000 1.276 422 c CA -0.920 55.347 56.329 -0.104 0.000 1.701 422 c CB -1.888 40.551 42.510 -0.118 0.000 1.836 422 c HN 0.697 nan 8.230 nan 0.000 0.596 423 N N 0.829 119.457 118.700 -0.120 0.000 2.714 423 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 423 N C -0.514 174.930 175.510 -0.110 0.000 1.014 423 N CA 0.289 53.282 53.050 -0.095 0.000 0.735 423 N CB -1.092 37.363 38.487 -0.053 0.000 0.924 423 N HN 0.330 nan 8.380 nan 0.000 0.540 424 V N 0.997 120.809 119.914 -0.170 0.000 2.488 424 V HA 0.162 4.282 4.120 -0.000 0.000 0.277 424 V C 1.140 177.144 176.094 -0.151 0.000 1.046 424 V CA -0.279 61.944 62.300 -0.128 0.000 0.986 424 V CB 1.292 32.989 31.823 -0.210 0.000 0.989 424 V HN 0.509 nan 8.190 nan 0.000 0.475 425 S N 4.395 119.930 115.700 -0.275 0.000 2.593 425 S HA 0.091 4.561 4.470 -0.000 0.000 0.300 425 S C 1.486 175.900 174.600 -0.311 0.000 1.267 425 S CA 0.031 57.964 58.200 -0.444 0.000 1.065 425 S CB 0.740 63.354 63.200 -0.977 0.000 0.807 425 S HN 1.052 nan 8.310 nan 0.000 0.499 426 A N 4.028 126.729 122.820 -0.198 0.000 2.125 426 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 426 A C 2.164 179.696 177.584 -0.087 0.000 1.156 426 A CA 1.580 53.553 52.037 -0.107 0.000 0.671 426 A CB -0.764 18.190 19.000 -0.076 0.000 0.794 426 A HN 1.209 nan 8.150 nan 0.000 0.459 427 S N -1.778 113.826 115.700 -0.159 0.000 2.593 427 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 427 S C 0.147 174.805 174.600 0.096 0.000 0.966 427 S CA -0.338 57.822 58.200 -0.066 0.000 0.914 427 S CB -0.321 62.828 63.200 -0.085 0.000 0.776 427 S HN 0.343 nan 8.310 nan 0.000 0.523 428 Y N 1.915 122.204 120.300 -0.018 0.000 2.453 428 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 428 Y C -2.610 173.266 175.900 -0.039 0.000 1.186 428 Y CA -3.730 54.360 58.100 -0.017 0.000 1.200 428 Y CB -0.269 38.191 38.460 0.000 0.000 1.247 428 Y HN -0.036 nan 8.280 nan 0.000 0.482 429 P HA 0.014 nan 4.420 nan 0.000 0.261 429 P C 0.153 177.426 177.300 -0.045 0.000 1.183 429 P CA 0.293 63.349 63.100 -0.073 0.000 0.761 429 P CB 0.605 32.238 31.700 -0.111 0.000 0.785 430 Q N 1.875 121.602 119.800 -0.122 0.000 2.392 430 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 430 Q C 0.069 176.141 176.000 0.120 0.000 0.917 430 Q CA 0.735 56.561 55.803 0.039 0.000 0.939 430 Q CB -0.046 28.759 28.738 0.111 0.000 1.063 430 Q HN 0.642 nan 8.270 nan 0.000 0.516 431 Y N -3.245 117.097 120.300 0.071 0.000 2.609 431 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 431 Y C -1.076 174.831 175.900 0.012 0.000 1.129 431 Y CA -1.652 56.469 58.100 0.034 0.000 1.040 431 Y CB 0.532 38.983 38.460 -0.015 0.000 1.310 431 Y HN -0.165 nan 8.280 nan 0.000 0.460 432 L N 1.841 123.133 121.223 0.115 0.000 2.367 432 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 432 L C 0.093 177.027 176.870 0.106 0.000 1.129 432 L CA 0.332 55.142 54.840 -0.051 0.000 0.839 432 L CB 1.205 43.077 42.059 -0.312 0.000 1.133 432 L HN 0.990 nan 8.230 nan 0.000 0.453 433 S N 3.142 118.867 115.700 0.043 0.000 2.593 433 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 433 S C 1.092 175.838 174.600 0.243 0.000 1.059 433 S CA -0.014 58.343 58.200 0.262 0.000 0.953 433 S CB 0.053 63.383 63.200 0.216 0.000 0.897 433 S HN 0.791 nan 8.310 nan 0.000 0.507 434 F N 0.605 120.579 119.950 0.040 0.000 2.236 434 F HA -0.065 4.462 4.527 -0.000 0.000 0.302 434 F C 1.595 177.411 175.800 0.027 0.000 1.073 434 F CA 0.749 58.759 58.000 0.017 0.000 1.336 434 F CB -0.793 38.146 39.000 -0.101 0.000 1.040 434 F HN 0.206 nan 8.300 nan 0.000 0.507 435 W N 0.133 121.054 121.300 -0.631 0.000 2.525 435 W HA -0.036 4.624 4.660 -0.000 0.000 0.259 435 W C 1.575 177.902 176.519 -0.321 0.000 1.253 435 W CA 0.123 57.000 57.345 -0.779 0.000 1.262 435 W CB -0.997 27.538 29.460 -1.542 0.000 1.122 435 W HN 0.302 nan 8.180 nan 0.000 0.607 436 W N -1.051 120.481 121.300 0.387 0.000 2.940 436 W HA 0.110 4.770 4.660 -0.000 0.000 0.297 436 W C -0.451 176.196 176.519 0.212 0.000 1.149 436 W CA -0.002 57.542 57.345 0.333 0.000 1.564 436 W CB -0.529 29.033 29.460 0.171 0.000 1.010 436 W HN -0.156 nan 8.180 nan 0.000 0.578 437 N N 0.890 119.853 118.700 0.438 0.000 2.682 437 N HA 0.222 4.962 4.740 -0.000 0.000 0.252 437 N C -1.033 174.647 175.510 0.283 0.000 1.081 437 N CA -0.349 52.829 53.050 0.215 0.000 0.844 437 N CB 0.801 39.417 38.487 0.215 0.000 1.167 437 N HN -0.087 nan 8.380 nan 0.000 0.523 438 Y N -1.116 119.354 120.300 0.283 0.000 2.669 438 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 438 Y C -0.988 175.008 175.900 0.160 0.000 1.116 438 Y CA -1.428 56.843 58.100 0.285 0.000 1.081 438 Y CB 1.036 39.769 38.460 0.455 0.000 1.297 438 Y HN 0.042 nan 8.280 nan 0.000 0.484 439 N N -0.375 118.510 118.700 0.308 0.000 2.477 439 N HA 0.351 5.091 4.740 -0.000 0.000 0.284 439 N C 0.025 175.669 175.510 0.223 0.000 1.182 439 N CA -0.031 53.118 53.050 0.164 0.000 0.949 439 N CB 1.649 40.187 38.487 0.085 0.000 1.204 439 N HN 0.869 nan 8.380 nan 0.000 0.526 440 T N -4.563 110.066 114.554 0.126 0.000 3.132 440 T HA 0.107 4.457 4.350 -0.000 0.000 0.274 440 T C 0.490 175.202 174.700 0.020 0.000 1.011 440 T CA -0.463 61.694 62.100 0.094 0.000 0.899 440 T CB -0.684 68.252 68.868 0.114 0.000 1.089 440 T HN 0.503 nan 8.240 nan 0.000 0.543 441 T N 0.779 115.338 114.554 0.007 0.000 2.868 441 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 441 T C 1.170 175.840 174.700 -0.050 0.000 1.028 441 T CA 0.124 62.215 62.100 -0.015 0.000 1.059 441 T CB 1.275 70.138 68.868 -0.008 0.000 0.991 441 T HN 0.303 nan 8.240 nan 0.000 0.531 442 T N -2.556 111.968 114.554 -0.050 0.000 3.129 442 T HA 0.269 4.619 4.350 -0.000 0.000 0.267 442 T C 0.952 175.629 174.700 -0.039 0.000 1.018 442 T CA -0.457 61.596 62.100 -0.078 0.000 0.903 442 T CB -0.118 68.700 68.868 -0.084 0.000 1.067 442 T HN 0.575 nan 8.240 nan 0.000 0.549 443 E N 1.476 121.662 120.200 -0.023 0.000 2.153 443 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 443 E C 1.578 178.183 176.600 0.008 0.000 0.988 443 E CA 0.862 57.265 56.400 0.004 0.000 0.811 443 E CB -0.380 29.319 29.700 -0.003 0.000 0.746 443 E HN 0.536 nan 8.360 nan 0.000 0.466 444 L N 0.755 121.954 121.223 -0.041 0.000 2.599 444 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 444 L C 1.255 178.090 176.870 -0.057 0.000 1.141 444 L CA -0.044 54.763 54.840 -0.054 0.000 0.877 444 L CB -0.218 41.779 42.059 -0.104 0.000 1.009 444 L HN 0.098 nan 8.230 nan 0.000 0.447 445 N N -0.053 118.606 118.700 -0.068 0.000 2.149 445 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 445 N C -0.089 175.339 175.510 -0.135 0.000 1.019 445 N CA 1.245 54.211 53.050 -0.140 0.000 0.857 445 N CB -0.116 38.091 38.487 -0.466 0.000 0.997 445 N HN 0.229 nan 8.380 nan 0.000 0.426 446 Y N -0.103 120.240 120.300 0.072 0.000 2.409 446 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 446 Y C 0.628 176.554 175.900 0.043 0.000 1.033 446 Y CA -1.166 56.989 58.100 0.092 0.000 1.094 446 Y CB 1.154 39.658 38.460 0.073 0.000 1.210 446 Y HN -0.223 nan 8.280 nan 0.000 0.456 447 R N 0.953 121.561 120.500 0.179 0.000 2.537 447 R HA 0.149 4.489 4.340 -0.000 0.000 0.280 447 R C 0.305 176.661 176.300 0.092 0.000 1.058 447 R CA 0.692 56.850 56.100 0.097 0.000 1.057 447 R CB 0.472 30.812 30.300 0.067 0.000 0.973 447 R HN 0.895 nan 8.270 nan 0.000 0.438 448 S N 0.655 116.387 115.700 0.054 0.000 2.603 448 S HA 0.148 4.618 4.470 -0.000 0.000 0.232 448 S C -0.417 174.193 174.600 0.016 0.000 1.016 448 S CA -0.140 58.082 58.200 0.036 0.000 0.976 448 S CB 0.340 63.558 63.200 0.030 0.000 0.921 448 S HN 0.598 nan 8.310 nan 0.000 0.516 449 S N 0.480 116.186 115.700 0.010 0.000 2.618 449 S HA 0.777 5.247 4.470 -0.000 0.000 0.277 449 S C -3.379 171.216 174.600 -0.008 0.000 1.138 449 S CA -1.410 56.788 58.200 -0.003 0.000 0.844 449 S CB 0.555 63.748 63.200 -0.012 0.000 1.127 449 S HN 0.027 nan 8.310 nan 0.000 0.474 450 P HA 0.245 nan 4.420 nan 0.000 0.271 450 P C -0.589 176.684 177.300 -0.044 0.000 1.233 450 P CA -0.498 62.585 63.100 -0.029 0.000 0.789 450 P CB 0.253 31.930 31.700 -0.039 0.000 0.951 451 I N 0.844 121.378 120.570 -0.061 0.000 2.452 451 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 451 I C 1.012 177.060 176.117 -0.116 0.000 1.079 451 I CA -0.558 60.694 61.300 -0.080 0.000 1.387 451 I CB -0.375 37.572 38.000 -0.088 0.000 1.404 451 I HN 0.392 nan 8.210 nan 0.000 0.522 452 A N 6.416 129.177 122.820 -0.099 0.000 2.448 452 A HA -0.013 4.307 4.320 -0.000 0.000 0.239 452 A C 0.492 178.000 177.584 -0.128 0.000 1.080 452 A CA -0.246 51.730 52.037 -0.102 0.000 0.779 452 A CB 0.147 19.095 19.000 -0.087 0.000 1.026 452 A HN 0.890 nan 8.150 nan 0.000 0.499 453 c N 1.955 120.484 118.600 -0.117 0.000 2.648 453 c HA 0.270 4.840 4.570 -0.000 0.000 0.406 453 c C 1.176 175.215 174.090 -0.085 0.000 1.406 453 c CA 0.655 56.911 56.329 -0.121 0.000 1.610 453 c CB -2.036 40.422 42.510 -0.087 0.000 2.451 453 c HN 0.963 nan 8.230 nan 0.000 0.608 454 Q N 1.599 121.352 119.800 -0.077 0.000 2.461 454 Q HA -0.255 4.085 4.340 -0.000 0.000 0.273 454 Q C 0.262 176.238 176.000 -0.040 0.000 1.163 454 Q CA 1.214 57.012 55.803 -0.009 0.000 0.929 454 Q CB -1.222 27.537 28.738 0.036 0.000 1.334 454 Q HN 0.972 nan 8.270 nan 0.000 0.499 455 E N -0.160 119.989 120.200 -0.084 0.000 2.694 455 E HA 0.064 4.414 4.350 -0.000 0.000 0.250 455 E C 0.841 177.295 176.600 -0.243 0.000 0.963 455 E CA 0.828 57.145 56.400 -0.139 0.000 0.949 455 E CB 0.264 29.889 29.700 -0.125 0.000 0.911 455 E HN 0.377 nan 8.360 nan 0.000 0.500 456 G N 4.008 112.572 108.800 -0.393 0.000 3.110 456 G HA2 0.031 3.991 3.960 -0.000 0.000 0.207 456 G HA3 0.031 3.991 3.960 -0.000 0.000 0.207 456 G C -0.670 173.570 174.900 -1.101 0.000 1.841 456 G CA -0.372 44.168 45.100 -0.933 0.000 0.751 456 G HN 0.602 nan 8.290 nan 0.000 0.771 457 D N 1.386 121.424 120.400 -0.603 0.000 2.571 457 D HA 0.449 5.089 4.640 -0.000 0.000 0.231 457 D C 0.340 176.520 176.300 -0.200 0.000 1.133 457 D CA 1.667 55.521 54.000 -0.242 0.000 0.862 457 D CB 0.948 41.712 40.800 -0.060 0.000 1.179 457 D HN 0.593 nan 8.370 nan 0.000 0.474 458 A N 2.370 125.123 122.820 -0.112 0.000 2.608 458 A HA 0.514 4.834 4.320 -0.000 0.000 0.292 458 A C -0.697 176.866 177.584 -0.035 0.000 1.066 458 A CA -0.673 51.315 52.037 -0.081 0.000 0.676 458 A CB 1.374 20.313 19.000 -0.103 0.000 1.277 458 A HN 0.386 nan 8.150 nan 0.000 0.413 459 M N 0.909 120.489 119.600 -0.033 0.000 2.504 459 M HA 0.313 4.793 4.480 -0.000 0.000 0.370 459 M C -0.576 175.706 176.300 -0.030 0.000 1.110 459 M CA 0.285 55.569 55.300 -0.026 0.000 0.938 459 M CB -0.268 32.317 32.600 -0.024 0.000 1.460 459 M HN 0.879 nan 8.290 nan 0.000 0.535 460 D N 0.000 120.382 120.400 -0.029 0.000 6.856 460 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 460 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 460 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 460 D HN 0.000 nan 8.370 nan 0.000 0.683