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 1htz_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.253 175.328 -0.126 0.000 0.993 26 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 26 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 27 P HA -0.195 nan 4.420 nan 0.000 0.217 27 P C 1.007 178.231 177.300 -0.127 0.000 1.151 27 P CA 1.225 64.171 63.100 -0.257 0.000 0.849 27 P CB 0.439 31.938 31.700 -0.334 0.000 0.787 28 E N -0.761 119.443 120.200 0.006 0.000 2.268 28 E HA -0.070 4.280 4.350 0.000 0.000 0.195 28 E C 1.915 178.481 176.600 -0.057 0.000 0.995 28 E CA 1.082 57.455 56.400 -0.044 0.000 0.836 28 E CB -0.848 28.713 29.700 -0.232 0.000 0.763 28 E HN 0.335 nan 8.360 nan 0.000 0.491 29 T N 1.170 115.699 114.554 -0.043 0.000 2.894 29 T HA 0.051 4.401 4.350 0.000 0.000 0.258 29 T C 2.107 176.654 174.700 -0.254 0.000 1.043 29 T CA 0.207 62.234 62.100 -0.122 0.000 1.141 29 T CB -0.043 68.775 68.868 -0.084 0.000 0.873 29 T HN 0.081 nan 8.240 nan 0.000 0.449 30 L N 0.991 122.082 121.223 -0.221 0.000 2.042 30 L HA -0.113 4.227 4.340 0.000 0.000 0.210 30 L C 2.621 179.303 176.870 -0.313 0.000 1.076 30 L CA 1.035 55.700 54.840 -0.292 0.000 0.749 30 L CB -0.636 41.313 42.059 -0.182 0.000 0.893 30 L HN 0.153 nan 8.230 nan 0.000 0.432 31 V N -0.067 119.724 119.914 -0.205 0.000 2.343 31 V HA -0.293 3.827 4.120 0.000 0.000 0.247 31 V C 2.532 178.521 176.094 -0.175 0.000 1.051 31 V CA 1.892 64.091 62.300 -0.168 0.000 1.036 31 V CB -0.498 31.263 31.823 -0.104 0.000 0.654 31 V HN 0.379 nan 8.190 nan 0.000 0.451 32 K N 0.427 120.724 120.400 -0.172 0.000 2.097 32 K HA -0.095 4.225 4.320 0.000 0.000 0.205 32 K C 1.852 178.330 176.600 -0.203 0.000 1.050 32 K CA 1.559 57.754 56.287 -0.154 0.000 0.938 32 K CB -0.732 31.692 32.500 -0.126 0.000 0.718 32 K HN 0.284 nan 8.250 nan 0.000 0.442 33 V N 1.379 121.106 119.914 -0.312 0.000 2.261 33 V HA -0.273 3.847 4.120 0.000 0.000 0.246 33 V C 2.128 178.040 176.094 -0.304 0.000 1.047 33 V CA 2.205 64.299 62.300 -0.344 0.000 1.015 33 V CB -0.440 31.070 31.823 -0.521 0.000 0.642 33 V HN 0.358 nan 8.190 nan 0.000 0.446 34 K N -0.101 120.057 120.400 -0.404 0.000 2.103 34 K HA -0.256 4.064 4.320 0.000 0.000 0.207 34 K C 1.915 178.438 176.600 -0.129 0.000 1.048 34 K CA 1.889 58.005 56.287 -0.285 0.000 0.930 34 K CB -0.330 32.002 32.500 -0.280 0.000 0.716 34 K HN 0.524 nan 8.250 nan 0.000 0.444 35 D N 0.531 120.857 120.400 -0.123 0.000 2.178 35 D HA -0.092 4.548 4.640 0.000 0.000 0.202 35 D C 1.739 178.009 176.300 -0.049 0.000 0.974 35 D CA 1.059 55.017 54.000 -0.071 0.000 0.841 35 D CB 0.108 40.867 40.800 -0.068 0.000 0.953 35 D HN 0.196 nan 8.370 nan 0.000 0.478 36 A N 0.445 123.228 122.820 -0.062 0.000 1.898 36 A HA -0.157 4.163 4.320 0.000 0.000 0.216 36 A C 2.076 179.664 177.584 0.006 0.000 1.181 36 A CA 1.364 53.384 52.037 -0.029 0.000 0.620 36 A CB -0.567 18.410 19.000 -0.037 0.000 0.819 36 A HN 0.293 nan 8.150 nan 0.000 0.442 37 E N 0.076 120.286 120.200 0.016 0.000 2.085 37 E HA -0.215 4.135 4.350 0.000 0.000 0.194 37 E C 1.436 178.064 176.600 0.046 0.000 0.994 37 E CA 1.343 57.781 56.400 0.064 0.000 0.801 37 E CB -0.265 29.498 29.700 0.104 0.000 0.743 37 E HN 0.582 nan 8.360 nan 0.000 0.453 38 D N 0.669 121.083 120.400 0.023 0.000 2.084 38 D HA -0.146 4.494 4.640 0.000 0.000 0.196 38 D C 2.064 178.374 176.300 0.017 0.000 0.985 38 D CA 0.901 54.912 54.000 0.019 0.000 0.826 38 D CB -0.309 40.494 40.800 0.006 0.000 0.978 38 D HN 0.089 nan 8.370 nan 0.000 0.456 39 Q N -0.188 119.618 119.800 0.009 0.000 2.170 39 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 39 Q C 2.150 178.160 176.000 0.017 0.000 0.976 39 Q CA 0.597 56.405 55.803 0.008 0.000 0.858 39 Q CB -0.176 28.562 28.738 0.000 0.000 0.907 39 Q HN 0.265 nan 8.270 nan 0.000 0.433 40 L N -0.990 120.249 121.223 0.026 0.000 2.249 40 L HA 0.162 4.502 4.340 0.000 0.000 0.207 40 L C 1.107 178.002 176.870 0.042 0.000 1.090 40 L CA 1.371 56.233 54.840 0.037 0.000 0.802 40 L CB -0.690 41.399 42.059 0.050 0.000 0.947 40 L HN 0.381 nan 8.230 nan 0.000 0.453 41 G N -0.303 108.524 108.800 0.045 0.000 2.289 41 G HA2 0.056 4.016 3.960 0.000 0.000 0.280 41 G HA3 0.056 4.016 3.960 0.000 0.000 0.280 41 G C 0.192 175.128 174.900 0.060 0.000 1.089 41 G CA 0.469 45.596 45.100 0.046 0.000 0.939 41 G HN 0.744 nan 8.290 nan 0.000 0.499 42 A N -0.818 122.051 122.820 0.081 0.000 2.599 42 A HA 0.895 5.215 4.320 0.000 0.000 0.290 42 A C -0.066 177.610 177.584 0.153 0.000 1.101 42 A CA -0.718 51.384 52.037 0.109 0.000 0.674 42 A CB 1.074 20.145 19.000 0.118 0.000 1.277 42 A HN 0.533 nan 8.150 nan 0.000 0.419 43 R N -0.211 120.409 120.500 0.199 0.000 2.457 43 R HA 0.610 4.950 4.340 0.000 0.000 0.284 43 R C -1.247 175.296 176.300 0.405 0.000 1.024 43 R CA -0.436 55.832 56.100 0.281 0.000 1.025 43 R CB 1.561 31.997 30.300 0.227 0.000 1.063 43 R HN 0.423 nan 8.270 nan 0.000 0.493 44 V N 1.620 121.786 119.914 0.420 0.000 2.531 44 V HA 0.414 4.534 4.120 0.000 0.000 0.301 44 V C 0.280 176.587 176.094 0.355 0.000 1.034 44 V CA -0.848 61.648 62.300 0.327 0.000 0.865 44 V CB 1.899 33.859 31.823 0.228 0.000 0.995 44 V HN 0.954 nan 8.190 nan 0.000 0.424 45 G N 2.971 111.731 108.800 -0.067 0.000 2.348 45 G HA2 0.590 4.550 3.960 0.000 0.000 0.312 45 G HA3 0.590 4.550 3.960 0.000 0.000 0.312 45 G C -1.628 173.330 174.900 0.096 0.000 1.126 45 G CA -0.307 44.744 45.100 -0.082 0.000 0.865 45 G HN 0.649 nan 8.290 nan 0.000 0.474 46 Y N 1.467 121.816 120.300 0.081 0.000 2.513 46 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 46 Y C -1.200 174.744 175.900 0.073 0.000 1.055 46 Y CA -1.180 56.956 58.100 0.060 0.000 1.020 46 Y CB 2.023 40.544 38.460 0.100 0.000 1.301 46 Y HN 0.623 nan 8.280 nan 0.000 0.453 47 I N 4.493 124.695 120.570 -0.614 0.000 2.787 47 I HA 0.352 4.522 4.170 0.000 0.000 0.294 47 I C -1.932 173.879 176.117 -0.509 0.000 1.365 47 I CA -0.383 60.694 61.300 -0.373 0.000 1.029 47 I CB 2.126 40.049 38.000 -0.127 0.000 1.313 47 I HN 0.759 nan 8.210 nan 0.000 0.431 48 E N 6.640 126.674 120.200 -0.277 0.000 2.199 48 E HA 0.531 4.881 4.350 0.000 0.000 0.265 48 E C -1.592 174.948 176.600 -0.100 0.000 0.882 48 E CA -0.781 55.508 56.400 -0.184 0.000 0.759 48 E CB 2.806 32.447 29.700 -0.097 0.000 1.148 48 E HN 0.240 nan 8.360 nan 0.000 0.412 49 L N 2.354 123.530 121.223 -0.078 0.000 2.346 49 L HA 0.278 4.618 4.340 0.000 0.000 0.274 49 L C -0.625 176.223 176.870 -0.037 0.000 1.007 49 L CA -0.599 54.213 54.840 -0.048 0.000 0.818 49 L CB 1.858 43.898 42.059 -0.032 0.000 1.284 49 L HN 0.467 nan 8.230 nan 0.000 0.424 50 D N 1.453 121.832 120.400 -0.036 0.000 2.383 50 D HA 0.083 4.723 4.640 0.000 0.000 0.252 50 D C 1.010 177.307 176.300 -0.005 0.000 1.166 50 D CA -0.096 53.888 54.000 -0.027 0.000 0.879 50 D CB 0.930 41.712 40.800 -0.030 0.000 1.164 50 D HN 0.449 nan 8.370 nan 0.000 0.462 51 L N 4.688 125.920 121.223 0.014 0.000 2.083 51 L HA -0.114 4.226 4.340 0.000 0.000 0.209 51 L C 1.405 178.276 176.870 0.001 0.000 1.083 51 L CA 1.698 56.547 54.840 0.015 0.000 0.752 51 L CB -0.533 41.542 42.059 0.027 0.000 0.899 51 L HN 0.506 nan 8.230 nan 0.000 0.433 52 N N -1.048 117.651 118.700 -0.003 0.000 2.220 52 N HA -0.082 4.658 4.740 0.000 0.000 0.182 52 N C 1.913 177.417 175.510 -0.010 0.000 1.023 52 N CA 1.536 54.580 53.050 -0.009 0.000 0.856 52 N CB -0.302 38.178 38.487 -0.011 0.000 0.997 52 N HN 0.523 nan 8.380 nan 0.000 0.429 53 S N -0.691 115.003 115.700 -0.010 0.000 2.425 53 S HA 0.184 4.654 4.470 0.000 0.000 0.225 53 S C 1.603 176.196 174.600 -0.012 0.000 1.024 53 S CA 1.083 59.276 58.200 -0.012 0.000 0.951 53 S CB 0.125 63.317 63.200 -0.013 0.000 0.796 53 S HN 0.440 nan 8.310 nan 0.000 0.498 54 G N 1.513 110.305 108.800 -0.013 0.000 2.176 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 54 G C 0.023 174.914 174.900 -0.015 0.000 0.979 54 G CA 0.294 45.387 45.100 -0.013 0.000 0.641 54 G HN 0.811 nan 8.290 nan 0.000 0.530 55 K N 0.933 121.323 120.400 -0.017 0.000 2.489 55 K HA 0.341 4.661 4.320 0.000 0.000 0.278 55 K C 0.623 177.210 176.600 -0.022 0.000 1.000 55 K CA -0.372 55.904 56.287 -0.018 0.000 1.012 55 K CB 0.057 32.546 32.500 -0.019 0.000 0.903 55 K HN 0.298 nan 8.250 nan 0.000 0.485 56 I N 6.492 127.053 120.570 -0.016 0.000 2.452 56 I HA -0.049 4.121 4.170 0.000 0.000 0.287 56 I C 1.054 177.162 176.117 -0.016 0.000 1.079 56 I CA -0.128 61.163 61.300 -0.015 0.000 1.387 56 I CB 0.697 38.696 38.000 -0.002 0.000 1.404 56 I HN 0.665 nan 8.210 nan 0.000 0.522 57 L N 4.492 125.699 121.223 -0.025 0.000 2.408 57 L HA 0.259 4.599 4.340 0.000 0.000 0.215 57 L C 0.411 177.289 176.870 0.012 0.000 1.081 57 L CA 0.484 55.308 54.840 -0.026 0.000 0.840 57 L CB 0.066 42.082 42.059 -0.072 0.000 1.002 57 L HN 0.588 nan 8.230 nan 0.000 0.468 58 E N -0.365 119.861 120.200 0.043 0.000 2.388 58 E HA 0.456 4.806 4.350 0.000 0.000 0.281 58 E C -1.386 175.309 176.600 0.159 0.000 1.046 58 E CA -0.429 56.044 56.400 0.122 0.000 0.825 58 E CB 1.828 31.653 29.700 0.209 0.000 1.243 58 E HN 0.031 nan 8.360 nan 0.000 0.438 59 S N 1.519 117.354 115.700 0.225 0.000 2.567 59 S HA 0.819 5.289 4.470 0.000 0.000 0.270 59 S C -1.638 173.186 174.600 0.373 0.000 1.152 59 S CA -0.894 57.461 58.200 0.258 0.000 0.835 59 S CB 1.073 64.353 63.200 0.133 0.000 1.115 59 S HN 0.567 nan 8.310 nan 0.000 0.459 60 F N 1.715 121.773 119.950 0.178 0.000 2.651 60 F HA 0.561 5.088 4.527 0.000 0.000 0.329 60 F C 0.127 176.025 175.800 0.162 0.000 1.186 60 F CA -0.446 57.643 58.000 0.147 0.000 1.046 60 F CB 1.444 40.527 39.000 0.139 0.000 1.296 60 F HN 0.918 nan 8.300 nan 0.000 0.497 61 R N 3.764 124.053 120.500 -0.352 0.000 3.416 61 R HA -0.158 4.182 4.340 0.000 0.000 0.263 61 R C -2.101 174.242 176.300 0.072 0.000 1.053 61 R CA 0.676 56.675 56.100 -0.169 0.000 0.705 61 R CB -1.373 28.864 30.300 -0.105 0.000 1.124 61 R HN 0.505 nan 8.270 nan 0.000 0.444 62 P HA -0.184 nan 4.420 nan 0.000 0.218 62 P C 0.556 177.916 177.300 0.099 0.000 1.148 62 P CA 1.363 64.517 63.100 0.091 0.000 0.822 62 P CB 0.187 31.923 31.700 0.061 0.000 0.784 63 E N -0.152 120.087 120.200 0.065 0.000 2.479 63 E HA 0.079 4.429 4.350 0.000 0.000 0.193 63 E C 0.539 177.170 176.600 0.051 0.000 1.049 63 E CA 0.156 56.587 56.400 0.051 0.000 0.870 63 E CB -0.037 29.673 29.700 0.017 0.000 0.944 63 E HN 0.527 nan 8.360 nan 0.000 0.492 64 E N 1.346 121.600 120.200 0.089 0.000 2.366 64 E HA 0.205 4.555 4.350 0.000 0.000 0.266 64 E C 0.005 176.607 176.600 0.004 0.000 1.051 64 E CA -0.206 56.193 56.400 -0.002 0.000 0.884 64 E CB 1.061 30.720 29.700 -0.068 0.000 1.006 64 E HN -0.094 nan 8.360 nan 0.000 0.417 65 R N 1.863 122.236 120.500 -0.210 0.000 2.410 65 R HA 0.429 4.769 4.340 0.000 0.000 0.288 65 R C -0.805 175.200 176.300 -0.491 0.000 1.051 65 R CA -0.103 55.889 56.100 -0.179 0.000 1.021 65 R CB 0.570 30.785 30.300 -0.142 0.000 1.032 65 R HN 0.325 nan 8.270 nan 0.000 0.481 66 F N 1.812 121.658 119.950 -0.174 0.000 2.613 66 F HA 0.371 4.898 4.527 0.000 0.000 0.310 66 F C -2.116 173.507 175.800 -0.295 0.000 1.085 66 F CA -2.636 55.234 58.000 -0.217 0.000 0.945 66 F CB 1.894 40.725 39.000 -0.282 0.000 1.298 66 F HN 0.354 nan 8.300 nan 0.000 0.455 67 P HA 0.207 nan 4.420 nan 0.000 0.276 67 P C 0.155 177.398 177.300 -0.095 0.000 1.235 67 P CA -0.128 62.941 63.100 -0.051 0.000 0.772 67 P CB 1.110 32.813 31.700 0.005 0.000 0.871 68 M N 2.119 121.674 119.600 -0.074 0.000 2.175 68 M HA -0.115 4.365 4.480 0.000 0.000 0.264 68 M C 1.247 177.677 176.300 0.216 0.000 1.063 68 M CA 1.535 56.864 55.300 0.048 0.000 1.119 68 M CB -0.562 32.119 32.600 0.134 0.000 1.377 68 M HN 0.417 nan 8.290 nan 0.000 0.415 69 M N -1.704 117.996 119.600 0.167 0.000 7.319 69 M HA -0.347 4.133 4.480 0.000 0.000 0.104 69 M C 1.096 177.605 176.300 0.349 0.000 0.480 69 M CA 0.954 56.377 55.300 0.205 0.000 1.311 69 M CB -1.318 31.388 32.600 0.177 0.000 0.421 69 M HN 0.033 nan 8.290 nan 0.000 0.175 70 S N -0.075 115.784 115.700 0.265 0.000 2.493 70 S HA -0.112 4.358 4.470 0.000 0.000 0.243 70 S C 1.564 176.226 174.600 0.102 0.000 0.991 70 S CA 1.725 60.047 58.200 0.204 0.000 0.957 70 S CB -0.733 62.529 63.200 0.102 0.000 0.756 70 S HN 0.781 nan 8.310 nan 0.000 0.521 71 T N 0.171 114.837 114.554 0.185 0.000 3.051 71 T HA -0.108 4.242 4.350 0.000 0.000 0.269 71 T C 1.506 176.281 174.700 0.124 0.000 1.127 71 T CA 0.899 63.084 62.100 0.142 0.000 1.107 71 T CB -0.763 68.247 68.868 0.237 0.000 0.898 71 T HN 0.577 nan 8.240 nan 0.000 0.517 72 F N 1.791 121.790 119.950 0.081 0.000 2.293 72 F HA 0.307 4.834 4.527 0.000 0.000 0.300 72 F C 1.913 177.734 175.800 0.035 0.000 1.086 72 F CA 0.102 58.136 58.000 0.056 0.000 1.375 72 F CB -0.515 38.502 39.000 0.028 0.000 1.045 72 F HN 0.027 nan 8.300 nan 0.000 0.516 73 K N 0.915 120.681 120.400 -1.057 0.000 2.218 73 K HA -0.123 4.197 4.320 0.000 0.000 0.205 73 K C 2.050 178.439 176.600 -0.352 0.000 1.046 73 K CA 1.453 57.221 56.287 -0.865 0.000 0.933 73 K CB -0.461 31.659 32.500 -0.634 0.000 0.728 73 K HN 0.308 nan 8.250 nan 0.000 0.454 74 V N 1.583 121.391 119.914 -0.176 0.000 2.358 74 V HA -0.205 3.915 4.120 0.000 0.000 0.246 74 V C 2.078 178.180 176.094 0.013 0.000 1.047 74 V CA 1.481 63.758 62.300 -0.039 0.000 1.035 74 V CB -0.339 31.498 31.823 0.023 0.000 0.658 74 V HN 0.288 nan 8.190 nan 0.000 0.452 75 L N -0.789 120.457 121.223 0.038 0.000 2.093 75 L HA -0.157 4.183 4.340 0.000 0.000 0.208 75 L C 2.468 179.390 176.870 0.087 0.000 1.085 75 L CA 1.091 56.006 54.840 0.126 0.000 0.755 75 L CB -0.679 41.493 42.059 0.187 0.000 0.904 75 L HN 0.350 nan 8.230 nan 0.000 0.435 76 L N -0.035 121.189 121.223 0.002 0.000 1.994 76 L HA -0.215 4.125 4.340 0.000 0.000 0.208 76 L C 2.465 179.279 176.870 -0.093 0.000 1.071 76 L CA 1.895 56.711 54.840 -0.040 0.000 0.745 76 L CB -0.711 41.284 42.059 -0.106 0.000 0.892 76 L HN 0.225 nan 8.230 nan 0.000 0.431 77 c N 0.196 118.741 118.600 -0.092 0.000 2.432 77 c HA 0.054 4.624 4.570 0.000 0.000 0.282 77 c C 2.718 176.821 174.090 0.022 0.000 1.388 77 c CA 0.375 56.676 56.329 -0.047 0.000 1.777 77 c CB -1.906 40.562 42.510 -0.068 0.000 1.882 77 c HN 0.783 nan 8.230 nan 0.000 0.520 78 G N 0.492 109.306 108.800 0.024 0.000 2.402 78 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 78 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 78 G C 1.855 176.660 174.900 -0.160 0.000 1.162 78 G CA 0.934 46.067 45.100 0.055 0.000 0.777 78 G HN 0.578 nan 8.290 nan 0.000 0.539 79 A N 0.057 122.617 122.820 -0.433 0.000 1.930 79 A HA 0.159 4.479 4.320 0.000 0.000 0.217 79 A C 2.569 179.856 177.584 -0.496 0.000 1.175 79 A CA 1.592 53.002 52.037 -1.045 0.000 0.627 79 A CB -0.472 17.993 19.000 -0.892 0.000 0.815 79 A HN 0.227 nan 8.150 nan 0.000 0.443 80 V N 0.107 119.878 119.914 -0.240 0.000 2.307 80 V HA -0.231 3.889 4.120 0.000 0.000 0.245 80 V C 2.529 178.587 176.094 -0.060 0.000 1.045 80 V CA 1.882 64.111 62.300 -0.118 0.000 1.024 80 V CB -0.691 31.098 31.823 -0.057 0.000 0.651 80 V HN 0.575 nan 8.190 nan 0.000 0.449 81 L N -0.125 121.089 121.223 -0.015 0.000 2.131 81 L HA -0.159 4.181 4.340 0.000 0.000 0.210 81 L C 2.675 179.542 176.870 -0.005 0.000 1.092 81 L CA 1.669 56.526 54.840 0.029 0.000 0.759 81 L CB -0.585 41.518 42.059 0.073 0.000 0.903 81 L HN 0.388 nan 8.230 nan 0.000 0.435 82 S N 0.051 115.715 115.700 -0.060 0.000 2.382 82 S HA -0.157 4.313 4.470 0.000 0.000 0.228 82 S C 2.123 176.716 174.600 -0.011 0.000 1.027 82 S CA 1.144 59.335 58.200 -0.015 0.000 0.991 82 S CB -0.028 63.145 63.200 -0.044 0.000 0.823 82 S HN 0.373 nan 8.310 nan 0.000 0.469 83 R N 0.123 120.590 120.500 -0.055 0.000 2.090 83 R HA 0.044 4.384 4.340 0.000 0.000 0.228 83 R C 2.251 178.550 176.300 -0.001 0.000 1.110 83 R CA 1.283 57.369 56.100 -0.024 0.000 0.973 83 R CB -0.540 29.734 30.300 -0.043 0.000 0.869 83 R HN 0.301 nan 8.270 nan 0.000 0.440 84 V N 1.829 121.744 119.914 0.001 0.000 2.295 84 V HA -0.241 3.879 4.120 0.000 0.000 0.246 84 V C 1.485 177.588 176.094 0.015 0.000 1.049 84 V CA 1.966 64.274 62.300 0.013 0.000 1.024 84 V CB -0.428 31.409 31.823 0.023 0.000 0.648 84 V HN 0.242 nan 8.190 nan 0.000 0.447 85 D N 0.607 121.017 120.400 0.016 0.000 2.182 85 D HA -0.105 4.535 4.640 0.000 0.000 0.201 85 D C 1.866 178.179 176.300 0.023 0.000 0.986 85 D CA 1.603 55.615 54.000 0.020 0.000 0.847 85 D CB -0.196 40.621 40.800 0.028 0.000 0.942 85 D HN 0.493 nan 8.370 nan 0.000 0.467 86 A N -0.423 122.412 122.820 0.025 0.000 2.307 86 A HA 0.459 4.779 4.320 0.000 0.000 0.218 86 A C 1.546 179.144 177.584 0.022 0.000 1.228 86 A CA 0.689 52.743 52.037 0.028 0.000 0.857 86 A CB -0.249 18.773 19.000 0.036 0.000 0.897 86 A HN 0.188 nan 8.150 nan 0.000 0.495 87 G N -0.501 108.310 108.800 0.019 0.000 2.221 87 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 87 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 87 G C 0.293 175.203 174.900 0.018 0.000 1.041 87 G CA 0.586 45.696 45.100 0.017 0.000 0.807 87 G HN 0.624 nan 8.290 nan 0.000 0.502 88 Q N -1.214 118.596 119.800 0.017 0.000 2.149 88 Q HA 0.405 4.745 4.340 0.000 0.000 0.221 88 Q C 0.321 176.329 176.000 0.014 0.000 0.807 88 Q CA 0.324 56.137 55.803 0.016 0.000 1.000 88 Q CB 1.230 29.978 28.738 0.017 0.000 1.157 88 Q HN 0.511 nan 8.270 nan 0.000 0.487 89 E N 0.556 120.765 120.200 0.014 0.000 2.388 89 E HA 0.209 4.559 4.350 0.000 0.000 0.281 89 E C -1.880 174.733 176.600 0.021 0.000 1.046 89 E CA -0.286 56.124 56.400 0.016 0.000 0.825 89 E CB 1.315 31.020 29.700 0.009 0.000 1.243 89 E HN -0.008 nan 8.360 nan 0.000 0.438 90 Q N 3.017 122.832 119.800 0.025 0.000 2.321 90 Q HA 0.420 4.760 4.340 0.000 0.000 0.270 90 Q C 0.464 176.487 176.000 0.038 0.000 1.032 90 Q CA -0.481 55.340 55.803 0.029 0.000 0.784 90 Q CB 1.912 30.665 28.738 0.026 0.000 1.264 90 Q HN 0.582 nan 8.270 nan 0.000 0.448 91 L N 1.001 122.254 121.223 0.050 0.000 2.261 91 L HA -0.136 4.204 4.340 0.000 0.000 0.216 91 L C 1.710 178.615 176.870 0.058 0.000 1.114 91 L CA 1.423 56.308 54.840 0.076 0.000 0.777 91 L CB -0.177 41.942 42.059 0.100 0.000 0.910 91 L HN 0.871 nan 8.230 nan 0.000 0.440 92 G N -0.627 108.197 108.800 0.040 0.000 2.880 92 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 92 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 92 G C 0.840 175.754 174.900 0.025 0.000 1.157 92 G CA -0.462 44.655 45.100 0.030 0.000 0.779 92 G HN 0.188 nan 8.290 nan 0.000 0.539 93 R N 0.790 121.307 120.500 0.028 0.000 2.522 93 R HA 0.226 4.566 4.340 0.000 0.000 0.284 93 R C 0.188 176.502 176.300 0.023 0.000 1.032 93 R CA -0.387 55.731 56.100 0.030 0.000 1.049 93 R CB 0.290 30.610 30.300 0.033 0.000 0.956 93 R HN 0.141 nan 8.270 nan 0.000 0.422 94 R N 4.972 125.489 120.500 0.029 0.000 2.312 94 R HA 0.316 4.656 4.340 0.000 0.000 0.311 94 R C -0.795 175.520 176.300 0.026 0.000 1.004 94 R CA -0.408 55.692 56.100 0.000 0.000 0.902 94 R CB 0.733 31.034 30.300 0.002 0.000 1.073 94 R HN 0.579 nan 8.270 nan 0.000 0.457 95 I N 3.999 124.559 120.570 -0.016 0.000 2.378 95 I HA 0.272 4.442 4.170 0.000 0.000 0.291 95 I C -0.579 175.536 176.117 -0.004 0.000 0.992 95 I CA -0.944 60.393 61.300 0.062 0.000 1.154 95 I CB 1.737 39.794 38.000 0.096 0.000 1.315 95 I HN 0.667 nan 8.210 nan 0.000 0.448 96 H N 5.165 124.296 119.070 0.101 0.000 2.479 96 H HA 0.605 5.161 4.556 0.000 0.000 0.335 96 H C -1.050 174.345 175.328 0.112 0.000 1.142 96 H CA -0.209 55.847 56.048 0.014 0.000 1.234 96 H CB 1.347 31.085 29.762 -0.040 0.000 1.503 96 H HN 0.453 nan 8.280 nan 0.000 0.510 97 Y N -1.315 119.048 120.300 0.105 0.000 2.689 97 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 97 Y C -0.638 175.296 175.900 0.057 0.000 1.190 97 Y CA -1.354 56.785 58.100 0.065 0.000 1.063 97 Y CB 0.781 39.262 38.460 0.035 0.000 1.294 97 Y HN 0.632 nan 8.280 nan 0.000 0.466 98 S N -0.577 115.242 115.700 0.199 0.000 2.715 98 S HA 0.301 4.771 4.470 0.000 0.000 0.307 98 S C 0.625 175.312 174.600 0.146 0.000 1.119 98 S CA -0.392 57.868 58.200 0.099 0.000 0.937 98 S CB 1.890 65.125 63.200 0.059 0.000 1.150 98 S HN 0.863 nan 8.310 nan 0.000 0.521 99 Q N 1.293 121.141 119.800 0.080 0.000 2.133 99 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 99 Q C 1.337 177.376 176.000 0.065 0.000 0.991 99 Q CA 2.523 58.368 55.803 0.071 0.000 0.867 99 Q CB -0.930 27.830 28.738 0.036 0.000 0.911 99 Q HN 0.789 nan 8.270 nan 0.000 0.417 100 N N 0.269 118.999 118.700 0.050 0.000 2.585 100 N HA -0.099 4.641 4.740 0.000 0.000 0.188 100 N C 0.306 175.831 175.510 0.025 0.000 1.102 100 N CA 1.175 54.242 53.050 0.028 0.000 0.920 100 N CB 0.024 38.518 38.487 0.013 0.000 0.963 100 N HN 0.381 nan 8.380 nan 0.000 0.447 101 D N -0.473 119.963 120.400 0.060 0.000 2.327 101 D HA 0.048 4.688 4.640 0.000 0.000 0.205 101 D C 0.192 176.499 176.300 0.012 0.000 0.989 101 D CA 0.080 54.100 54.000 0.034 0.000 0.873 101 D CB 0.484 41.328 40.800 0.072 0.000 0.955 101 D HN 0.239 nan 8.370 nan 0.000 0.515 102 L N 2.468 123.716 121.223 0.042 0.000 2.477 102 L HA 0.071 4.411 4.340 0.000 0.000 0.272 102 L C 0.627 177.508 176.870 0.017 0.000 1.157 102 L CA -0.303 54.551 54.840 0.024 0.000 0.889 102 L CB 0.695 42.782 42.059 0.048 0.000 1.158 102 L HN -0.171 nan 8.230 nan 0.000 0.473 103 V N 0.981 120.904 119.914 0.015 0.000 3.345 103 V HA 0.458 4.578 4.120 0.000 0.000 0.308 103 V C 0.123 176.244 176.094 0.046 0.000 1.168 103 V CA -1.296 61.025 62.300 0.035 0.000 1.024 103 V CB 1.343 33.198 31.823 0.053 0.000 1.211 103 V HN 0.650 nan 8.190 nan 0.000 0.461 104 K N 0.038 120.480 120.400 0.071 0.000 2.436 104 K HA 0.109 4.429 4.320 0.000 0.000 0.275 104 K C -0.504 176.196 176.600 0.166 0.000 0.999 104 K CA 0.029 56.376 56.287 0.101 0.000 0.980 104 K CB -0.204 32.358 32.500 0.103 0.000 0.919 104 K HN 0.949 nan 8.250 nan 0.000 0.484 105 Y N 1.713 122.023 120.300 0.018 0.000 2.944 105 Y HA -0.252 4.298 4.550 -0.000 0.000 0.136 105 Y C -1.405 174.500 175.900 0.009 0.000 1.830 105 Y CA 0.855 58.963 58.100 0.014 0.000 0.957 105 Y CB -1.373 37.099 38.460 0.019 0.000 1.558 105 Y HN 0.515 nan 8.280 nan 0.000 0.345 106 S N 5.869 121.373 115.700 -0.326 0.000 2.128 106 S HA 0.226 4.696 4.470 0.000 0.000 0.157 106 S C -1.180 173.240 174.600 -0.301 0.000 1.650 106 S CA -0.186 57.840 58.200 -0.290 0.000 1.269 106 S CB 1.111 64.234 63.200 -0.127 0.000 1.227 106 S HN 0.537 nan 8.310 nan 0.000 0.405 107 P HA -0.094 nan 4.420 nan 0.000 0.218 107 P C 1.116 178.317 177.300 -0.165 0.000 1.148 107 P CA 1.016 63.937 63.100 -0.299 0.000 0.822 107 P CB 0.217 31.700 31.700 -0.361 0.000 0.784 108 V N 0.377 120.206 119.914 -0.141 0.000 2.490 108 V HA -0.104 4.016 4.120 0.000 0.000 0.238 108 V C 2.934 179.040 176.094 0.020 0.000 1.056 108 V CA 2.220 64.495 62.300 -0.042 0.000 1.075 108 V CB -1.856 29.963 31.823 -0.006 0.000 0.746 108 V HN 0.177 nan 8.190 nan 0.000 0.479 109 T N 1.073 115.641 114.554 0.023 0.000 2.737 109 T HA -0.301 4.049 4.350 0.000 0.000 0.269 109 T C 1.575 176.382 174.700 0.179 0.000 1.040 109 T CA 1.963 64.137 62.100 0.122 0.000 1.142 109 T CB -0.692 68.112 68.868 -0.107 0.000 0.861 109 T HN 0.789 nan 8.240 nan 0.000 0.456 110 E N 1.460 121.682 120.200 0.037 0.000 2.472 110 E HA -0.098 4.252 4.350 0.000 0.000 0.200 110 E C 1.590 178.165 176.600 -0.042 0.000 1.046 110 E CA 0.689 57.105 56.400 0.027 0.000 0.871 110 E CB -0.299 29.388 29.700 -0.022 0.000 0.806 110 E HN 0.507 nan 8.360 nan 0.000 0.533 111 K N 0.175 120.484 120.400 -0.151 0.000 2.397 111 K HA 0.126 4.446 4.320 0.000 0.000 0.202 111 K C -0.145 176.088 176.600 -0.613 0.000 1.022 111 K CA -0.061 56.006 56.287 -0.365 0.000 1.141 111 K CB 0.514 32.728 32.500 -0.476 0.000 0.857 111 K HN 0.216 nan 8.250 nan 0.000 0.514 112 H N 0.114 119.204 119.070 0.033 0.000 2.924 112 H HA 0.136 4.692 4.556 -0.000 0.000 0.229 112 H C 0.769 175.952 175.328 -0.243 0.000 1.345 112 H CA -0.211 55.813 56.048 -0.040 0.000 1.044 112 H CB 0.256 30.032 29.762 0.024 0.000 2.221 112 H HN 0.033 nan 8.280 nan 0.000 0.574 113 L N -0.321 120.817 121.223 -0.142 0.000 2.291 113 L HA -0.063 4.277 4.340 0.000 0.000 0.214 113 L C 1.906 178.652 176.870 -0.207 0.000 1.120 113 L CA 1.112 55.782 54.840 -0.283 0.000 0.799 113 L CB 0.079 42.073 42.059 -0.108 0.000 0.925 113 L HN 0.166 nan 8.230 nan 0.000 0.446 114 T N -0.885 113.613 114.554 -0.093 0.000 2.818 114 T HA -0.094 4.256 4.350 0.000 0.000 0.246 114 T C 1.391 176.108 174.700 0.027 0.000 1.036 114 T CA 1.243 63.329 62.100 -0.023 0.000 1.160 114 T CB -0.137 68.729 68.868 -0.003 0.000 0.869 114 T HN 0.433 nan 8.240 nan 0.000 0.419 115 D N 0.882 121.290 120.400 0.014 0.000 2.323 115 D HA 0.258 4.898 4.640 0.000 0.000 0.209 115 D C 1.245 177.416 176.300 -0.215 0.000 0.973 115 D CA 0.802 54.806 54.000 0.007 0.000 0.874 115 D CB -0.589 40.226 40.800 0.026 0.000 0.930 115 D HN 0.544 nan 8.370 nan 0.000 0.521 116 G N -0.247 108.361 108.800 -0.320 0.000 2.725 116 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 116 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 116 G C -0.710 174.048 174.900 -0.236 0.000 1.357 116 G CA -0.076 44.731 45.100 -0.489 0.000 0.866 116 G HN 0.311 nan 8.290 nan 0.000 0.548 117 M N 0.245 119.769 119.600 -0.127 0.000 2.520 117 M HA 0.487 4.967 4.480 0.000 0.000 0.280 117 M C 0.444 176.700 176.300 -0.073 0.000 1.232 117 M CA -0.286 54.949 55.300 -0.109 0.000 0.892 117 M CB 2.726 35.320 32.600 -0.009 0.000 1.728 117 M HN 1.155 nan 8.290 nan 0.000 0.475 118 T N -1.274 113.236 114.554 -0.073 0.000 2.899 118 T HA 0.352 4.702 4.350 0.000 0.000 0.284 118 T C 1.051 175.738 174.700 -0.021 0.000 1.004 118 T CA -0.913 61.168 62.100 -0.032 0.000 1.043 118 T CB 1.037 69.896 68.868 -0.014 0.000 1.013 118 T HN 0.407 nan 8.240 nan 0.000 0.518 119 V N 1.443 121.357 119.914 -0.001 0.000 2.324 119 V HA -0.198 3.922 4.120 0.000 0.000 0.250 119 V C 2.981 179.072 176.094 -0.006 0.000 1.060 119 V CA 2.379 64.675 62.300 -0.007 0.000 1.042 119 V CB -1.072 30.762 31.823 0.018 0.000 0.650 119 V HN 0.975 nan 8.190 nan 0.000 0.450 120 R N 0.254 120.792 120.500 0.063 0.000 2.083 120 R HA -0.226 4.114 4.340 0.000 0.000 0.237 120 R C 2.238 178.575 176.300 0.061 0.000 1.137 120 R CA 2.239 58.443 56.100 0.172 0.000 0.951 120 R CB -0.281 30.131 30.300 0.187 0.000 0.851 120 R HN 0.618 nan 8.270 nan 0.000 0.434 121 E N 0.082 120.280 120.200 -0.004 0.000 2.150 121 E HA -0.158 4.192 4.350 0.000 0.000 0.193 121 E C 1.913 178.430 176.600 -0.138 0.000 0.985 121 E CA 0.727 57.093 56.400 -0.057 0.000 0.814 121 E CB 0.060 29.717 29.700 -0.073 0.000 0.752 121 E HN 0.208 nan 8.360 nan 0.000 0.466 122 L N 0.404 121.538 121.223 -0.147 0.000 2.056 122 L HA -0.169 4.171 4.340 0.000 0.000 0.207 122 L C 2.317 178.997 176.870 -0.317 0.000 1.078 122 L CA 1.287 56.015 54.840 -0.187 0.000 0.749 122 L CB -0.989 40.983 42.059 -0.144 0.000 0.901 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 c N -1.643 116.676 118.600 -0.469 0.000 2.440 123 c HA -0.129 4.441 4.570 0.000 0.000 0.278 123 c C 3.265 176.710 174.090 -1.075 0.000 1.295 123 c CA 1.159 56.982 56.329 -0.844 0.000 1.738 123 c CB -0.626 41.094 42.510 -1.317 0.000 1.987 123 c HN 0.621 nan 8.230 nan 0.000 0.492 124 S N 0.623 115.734 115.700 -0.982 0.000 2.356 124 S HA -0.136 4.334 4.470 0.000 0.000 0.223 124 S C 2.047 176.429 174.600 -0.362 0.000 1.032 124 S CA 1.778 59.555 58.200 -0.705 0.000 1.005 124 S CB -0.328 62.749 63.200 -0.205 0.000 0.867 124 S HN 0.610 nan 8.310 nan 0.000 0.449 125 A N 1.329 123.991 122.820 -0.265 0.000 1.902 125 A HA 0.220 4.540 4.320 0.000 0.000 0.217 125 A C 2.479 179.954 177.584 -0.182 0.000 1.181 125 A CA 1.880 53.815 52.037 -0.170 0.000 0.623 125 A CB -1.395 17.527 19.000 -0.129 0.000 0.818 125 A HN 0.783 nan 8.150 nan 0.000 0.443 126 A N -0.281 122.393 122.820 -0.243 0.000 1.902 126 A HA -0.042 4.278 4.320 0.000 0.000 0.217 126 A C 2.141 179.602 177.584 -0.205 0.000 1.181 126 A CA 1.606 53.512 52.037 -0.219 0.000 0.623 126 A CB -0.484 18.356 19.000 -0.268 0.000 0.818 126 A HN 0.497 nan 8.150 nan 0.000 0.443 127 I N -0.524 119.890 120.570 -0.259 0.000 2.339 127 I HA -0.133 4.037 4.170 0.000 0.000 0.245 127 I C 2.778 178.844 176.117 -0.085 0.000 1.096 127 I CA 1.669 62.866 61.300 -0.171 0.000 1.408 127 I CB -0.389 37.511 38.000 -0.168 0.000 1.092 127 I HN 0.513 nan 8.210 nan 0.000 0.423 128 T N -1.675 112.826 114.554 -0.089 0.000 2.985 128 T HA 0.015 4.365 4.350 0.000 0.000 0.266 128 T C 1.526 176.225 174.700 -0.002 0.000 1.076 128 T CA 0.706 62.795 62.100 -0.019 0.000 1.135 128 T CB 0.182 69.055 68.868 0.008 0.000 0.890 128 T HN 0.055 nan 8.240 nan 0.000 0.480 129 M N 0.198 119.790 119.600 -0.014 0.000 2.306 129 M HA 0.428 4.908 4.480 0.000 0.000 0.292 129 M C 1.098 177.468 176.300 0.116 0.000 1.018 129 M CA 0.046 55.369 55.300 0.037 0.000 1.007 129 M CB -0.018 32.571 32.600 -0.019 0.000 1.510 129 M HN 0.372 nan 8.290 nan 0.000 0.537 130 S N 2.354 118.089 115.700 0.059 0.000 3.561 130 S HA -0.137 4.333 4.470 0.000 0.000 0.318 130 S C 0.160 174.851 174.600 0.151 0.000 1.181 130 S CA 0.498 58.764 58.200 0.109 0.000 0.916 130 S CB -1.276 62.032 63.200 0.181 0.000 0.966 130 S HN 0.657 nan 8.310 nan 0.000 0.550 131 D N 0.622 121.011 120.400 -0.018 0.000 2.472 131 D HA 0.069 4.709 4.640 0.000 0.000 0.248 131 D C 1.135 177.413 176.300 -0.036 0.000 1.174 131 D CA 0.497 54.426 54.000 -0.119 0.000 0.883 131 D CB 0.128 40.833 40.800 -0.158 0.000 1.149 131 D HN 0.643 nan 8.370 nan 0.000 0.488 132 N N 1.577 120.288 118.700 0.019 0.000 2.171 132 N HA -0.111 4.629 4.740 0.000 0.000 0.184 132 N C 1.571 177.105 175.510 0.040 0.000 1.021 132 N CA 1.040 54.139 53.050 0.082 0.000 0.854 132 N CB 0.213 38.785 38.487 0.142 0.000 0.994 132 N HN 0.366 nan 8.380 nan 0.000 0.426 133 T N 0.480 115.016 114.554 -0.030 0.000 2.746 133 T HA -0.089 4.261 4.350 0.000 0.000 0.267 133 T C 2.065 176.694 174.700 -0.119 0.000 1.039 133 T CA 1.150 63.205 62.100 -0.076 0.000 1.142 133 T CB -0.382 68.395 68.868 -0.152 0.000 0.866 133 T HN 0.311 nan 8.240 nan 0.000 0.444 134 A N 1.639 124.372 122.820 -0.145 0.000 1.908 134 A HA 0.036 4.356 4.320 0.000 0.000 0.218 134 A C 2.660 180.187 177.584 -0.095 0.000 1.181 134 A CA 2.019 53.962 52.037 -0.157 0.000 0.627 134 A CB -1.185 17.719 19.000 -0.160 0.000 0.818 134 A HN 0.521 nan 8.150 nan 0.000 0.445 135 A N 0.065 122.857 122.820 -0.047 0.000 1.902 135 A HA -0.212 4.108 4.320 0.000 0.000 0.217 135 A C 1.963 179.609 177.584 0.102 0.000 1.181 135 A CA 1.875 53.917 52.037 0.009 0.000 0.623 135 A CB -0.627 18.423 19.000 0.083 0.000 0.818 135 A HN 0.558 nan 8.150 nan 0.000 0.443 136 N N 0.171 118.962 118.700 0.152 0.000 2.106 136 N HA -0.078 4.662 4.740 0.000 0.000 0.188 136 N C 1.688 177.342 175.510 0.241 0.000 1.029 136 N CA 1.359 54.589 53.050 0.299 0.000 0.848 136 N CB -0.557 38.121 38.487 0.318 0.000 1.007 136 N HN 0.500 nan 8.380 nan 0.000 0.423 137 L N 0.697 121.963 121.223 0.072 0.000 2.042 137 L HA -0.144 4.196 4.340 0.000 0.000 0.210 137 L C 2.202 179.101 176.870 0.048 0.000 1.076 137 L CA 0.921 55.778 54.840 0.029 0.000 0.749 137 L CB -0.442 41.554 42.059 -0.106 0.000 0.893 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -0.903 120.326 121.223 0.009 0.000 2.141 138 L HA -0.204 4.136 4.340 0.000 0.000 0.209 138 L C 2.470 179.344 176.870 0.006 0.000 1.094 138 L CA 0.895 55.726 54.840 -0.014 0.000 0.763 138 L CB -0.313 41.705 42.059 -0.067 0.000 0.908 138 L HN 0.266 nan 8.230 nan 0.000 0.437 139 L N -0.768 120.470 121.223 0.026 0.000 2.093 139 L HA -0.194 4.146 4.340 0.000 0.000 0.208 139 L C 2.588 179.473 176.870 0.026 0.000 1.085 139 L CA 1.385 56.179 54.840 -0.076 0.000 0.755 139 L CB -0.565 41.290 42.059 -0.340 0.000 0.904 139 L HN 0.251 nan 8.230 nan 0.000 0.435 140 T N -1.402 113.291 114.554 0.232 0.000 2.788 140 T HA -0.194 4.156 4.350 0.000 0.000 0.268 140 T C 1.899 176.681 174.700 0.137 0.000 1.044 140 T CA 1.861 64.131 62.100 0.283 0.000 1.139 140 T CB -0.374 68.648 68.868 0.255 0.000 0.867 140 T HN 0.579 nan 8.240 nan 0.000 0.454 141 T N 1.576 116.179 114.554 0.081 0.000 2.867 141 T HA -0.041 4.309 4.350 0.000 0.000 0.268 141 T C 1.978 176.696 174.700 0.030 0.000 1.057 141 T CA 1.182 63.311 62.100 0.048 0.000 1.136 141 T CB -0.727 68.156 68.868 0.024 0.000 0.874 141 T HN 0.676 nan 8.240 nan 0.000 0.466 142 I N -2.457 118.120 120.570 0.011 0.000 3.728 142 I HA 0.584 4.754 4.170 0.000 0.000 0.307 142 I C 1.592 177.718 176.117 0.014 0.000 1.276 142 I CA 0.235 61.531 61.300 -0.007 0.000 1.285 142 I CB -0.228 37.742 38.000 -0.050 0.000 1.038 142 I HN 0.417 nan 8.210 nan 0.000 0.445 143 G N 0.819 109.644 108.800 0.041 0.000 2.154 143 G HA2 0.136 4.096 3.960 0.000 0.000 0.186 143 G HA3 0.136 4.096 3.960 0.000 0.000 0.186 143 G C 0.609 175.542 174.900 0.055 0.000 1.000 143 G CA -0.279 44.860 45.100 0.065 0.000 0.664 143 G HN 1.451 nan 8.290 nan 0.000 0.513 144 G N -0.908 107.870 108.800 -0.036 0.000 2.757 144 G HA2 0.154 4.114 3.960 0.000 0.000 0.638 144 G HA3 0.154 4.114 3.960 0.000 0.000 0.638 144 G C -0.870 173.832 174.900 -0.330 0.000 1.344 144 G CA 0.167 45.091 45.100 -0.293 0.000 0.855 144 G HN 0.553 nan 8.290 nan 0.000 0.537 145 P HA -0.164 nan 4.420 nan 0.000 0.218 145 P C 1.942 179.150 177.300 -0.154 0.000 1.154 145 P CA 2.325 65.212 63.100 -0.355 0.000 0.872 145 P CB -0.074 31.380 31.700 -0.410 0.000 0.790 146 K N -0.663 119.681 120.400 -0.093 0.000 2.063 146 K HA -0.188 4.132 4.320 0.000 0.000 0.208 146 K C 1.988 178.584 176.600 -0.007 0.000 1.048 146 K CA 1.260 57.528 56.287 -0.032 0.000 0.928 146 K CB -0.472 32.026 32.500 -0.003 0.000 0.713 146 K HN 0.173 nan 8.250 nan 0.000 0.442 147 E N 0.980 121.176 120.200 -0.006 0.000 2.106 147 E HA -0.148 4.202 4.350 0.000 0.000 0.192 147 E C 2.033 178.678 176.600 0.074 0.000 0.984 147 E CA 0.665 57.085 56.400 0.033 0.000 0.806 147 E CB -0.303 29.409 29.700 0.020 0.000 0.750 147 E HN 0.140 nan 8.360 nan 0.000 0.458 148 L N 1.221 122.465 121.223 0.035 0.000 2.046 148 L HA -0.129 4.211 4.340 0.000 0.000 0.208 148 L C 2.070 179.038 176.870 0.164 0.000 1.077 148 L CA 1.934 56.838 54.840 0.107 0.000 0.747 148 L CB -1.019 41.074 42.059 0.056 0.000 0.896 148 L HN 0.028 nan 8.230 nan 0.000 0.432 149 T N -0.062 114.540 114.554 0.079 0.000 2.788 149 T HA -0.125 4.225 4.350 0.000 0.000 0.268 149 T C 1.923 176.690 174.700 0.112 0.000 1.044 149 T CA 1.267 63.413 62.100 0.078 0.000 1.139 149 T CB -0.516 68.366 68.868 0.023 0.000 0.867 149 T HN 0.534 nan 8.240 nan 0.000 0.454 150 A N 1.371 124.255 122.820 0.106 0.000 1.877 150 A HA -0.059 4.261 4.320 0.000 0.000 0.216 150 A C 2.000 179.691 177.584 0.179 0.000 1.186 150 A CA 1.508 53.618 52.037 0.121 0.000 0.620 150 A CB -1.040 18.016 19.000 0.093 0.000 0.822 150 A HN 0.475 nan 8.150 nan 0.000 0.443 151 F N 0.670 120.654 119.950 0.057 0.000 2.065 151 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 151 F C 1.848 177.679 175.800 0.050 0.000 1.112 151 F CA 1.627 59.657 58.000 0.050 0.000 1.212 151 F CB -0.343 38.678 39.000 0.036 0.000 0.975 151 F HN 0.120 nan 8.300 nan 0.000 0.476 152 L N 0.166 121.328 121.223 -0.102 0.000 2.042 152 L HA -0.250 4.090 4.340 0.000 0.000 0.210 152 L C 2.517 179.266 176.870 -0.201 0.000 1.076 152 L CA 2.253 56.962 54.840 -0.217 0.000 0.749 152 L CB -2.071 39.983 42.059 -0.009 0.000 0.893 152 L HN 0.329 nan 8.230 nan 0.000 0.432 153 H N 0.413 119.408 119.070 -0.125 0.000 2.319 153 H HA -0.123 4.433 4.556 0.000 0.000 0.299 153 H C 1.991 177.252 175.328 -0.113 0.000 1.092 153 H CA 1.928 57.935 56.048 -0.069 0.000 1.302 153 H CB 0.196 29.996 29.762 0.063 0.000 1.373 153 H HN 0.295 nan 8.280 nan 0.000 0.497 154 N N 0.232 118.911 118.700 -0.035 0.000 2.381 154 N HA -0.106 4.634 4.740 0.000 0.000 0.182 154 N C 1.532 176.926 175.510 -0.194 0.000 1.025 154 N CA 1.454 54.461 53.050 -0.071 0.000 0.888 154 N CB -0.132 38.356 38.487 0.001 0.000 0.965 154 N HN 0.667 nan 8.380 nan 0.000 0.438 155 M N -3.327 116.070 119.600 -0.337 0.000 2.428 155 M HA 0.414 4.894 4.480 0.000 0.000 0.239 155 M C 0.963 177.081 176.300 -0.303 0.000 1.121 155 M CA 0.531 55.636 55.300 -0.326 0.000 1.019 155 M CB 0.822 33.146 32.600 -0.460 0.000 1.485 155 M HN -0.040 nan 8.290 nan 0.000 0.484 156 G N 0.227 108.778 108.800 -0.414 0.000 2.192 156 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 156 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 156 G C -0.525 173.986 174.900 -0.647 0.000 0.999 156 G CA 0.011 44.804 45.100 -0.512 0.000 0.659 156 G HN 0.526 nan 8.290 nan 0.000 0.503 157 D N 0.755 120.841 120.400 -0.523 0.000 2.456 157 D HA 0.385 5.025 4.640 0.000 0.000 0.219 157 D C 0.904 177.014 176.300 -0.317 0.000 1.126 157 D CA -0.496 53.302 54.000 -0.337 0.000 0.890 157 D CB -0.014 40.684 40.800 -0.169 0.000 1.025 157 D HN 0.377 nan 8.370 nan 0.000 0.511 158 H N 2.294 121.325 119.070 -0.065 0.000 2.524 158 H HA 0.109 4.665 4.556 0.000 0.000 0.280 158 H C 1.347 176.705 175.328 0.050 0.000 1.018 158 H CA 0.090 56.147 56.048 0.014 0.000 1.165 158 H CB 0.758 30.505 29.762 -0.026 0.000 1.411 158 H HN 0.249 nan 8.280 nan 0.000 0.569 159 V N 0.051 120.018 119.914 0.089 0.000 2.721 159 V HA -0.029 4.091 4.120 0.000 0.000 0.236 159 V C 1.040 177.164 176.094 0.049 0.000 1.116 159 V CA 0.637 62.977 62.300 0.066 0.000 1.148 159 V CB -0.132 31.717 31.823 0.044 0.000 0.886 159 V HN 0.211 nan 8.190 nan 0.000 0.490 160 T N 3.888 118.464 114.554 0.038 0.000 2.946 160 T HA 0.318 4.668 4.350 0.000 0.000 0.311 160 T C -0.046 174.677 174.700 0.038 0.000 1.063 160 T CA 0.365 62.487 62.100 0.037 0.000 1.139 160 T CB -0.016 68.881 68.868 0.049 0.000 0.994 160 T HN 0.654 nan 8.240 nan 0.000 0.547 161 R N 1.072 121.583 120.500 0.018 0.000 2.594 161 R HA 0.696 5.036 4.340 0.000 0.000 0.265 161 R C -2.160 174.114 176.300 -0.042 0.000 1.070 161 R CA -1.115 54.985 56.100 0.000 0.000 0.909 161 R CB 0.941 31.239 30.300 -0.004 0.000 1.243 161 R HN 0.432 nan 8.270 nan 0.000 0.455 162 L N 1.705 122.886 121.223 -0.070 0.000 2.362 162 L HA 0.496 4.836 4.340 0.000 0.000 0.275 162 L C -0.951 175.825 176.870 -0.156 0.000 0.998 162 L CA 0.105 54.848 54.840 -0.162 0.000 0.820 162 L CB 2.186 44.112 42.059 -0.221 0.000 1.270 162 L HN 0.874 nan 8.230 nan 0.000 0.415 163 D N 1.904 122.206 120.400 -0.164 0.000 2.461 163 D HA 0.251 4.891 4.640 0.000 0.000 0.266 163 D C -0.038 176.197 176.300 -0.109 0.000 1.085 163 D CA 0.141 54.074 54.000 -0.111 0.000 0.887 163 D CB 0.548 41.311 40.800 -0.062 0.000 1.309 163 D HN 0.369 nan 8.370 nan 0.000 0.498 164 R N -0.602 119.811 120.500 -0.146 0.000 2.939 164 R HA 0.568 4.908 4.340 0.000 0.000 0.254 164 R C -1.050 175.151 176.300 -0.165 0.000 1.123 164 R CA -0.910 55.164 56.100 -0.043 0.000 1.020 164 R CB 1.231 31.548 30.300 0.028 0.000 1.206 164 R HN -0.068 nan 8.270 nan 0.000 0.491 165 W N 0.272 121.521 121.300 -0.085 0.000 2.353 165 W HA 0.317 4.977 4.660 0.000 0.000 0.377 165 W C 0.314 176.805 176.519 -0.047 0.000 1.375 165 W CA -0.480 56.828 57.345 -0.063 0.000 1.503 165 W CB 0.296 29.744 29.460 -0.022 0.000 1.345 165 W HN 0.135 nan 8.180 nan 0.000 0.683 166 E N 2.141 122.505 120.200 0.274 0.000 2.313 166 E HA 0.089 4.439 4.350 0.000 0.000 0.276 166 E C -1.507 175.190 176.600 0.162 0.000 1.031 166 E CA -1.338 55.174 56.400 0.187 0.000 0.857 166 E CB 1.102 30.926 29.700 0.207 0.000 1.040 166 E HN 0.128 nan 8.360 nan 0.000 0.408 167 P HA 0.081 nan 4.420 nan 0.000 0.252 167 P C 0.347 177.690 177.300 0.071 0.000 1.218 167 P CA 0.298 63.457 63.100 0.097 0.000 0.807 167 P CB 0.661 32.411 31.700 0.083 0.000 1.072 168 E N 1.255 121.496 120.200 0.070 0.000 2.233 168 E HA -0.176 4.174 4.350 0.000 0.000 0.199 168 E C 1.804 178.416 176.600 0.021 0.000 1.004 168 E CA 1.171 57.600 56.400 0.048 0.000 0.819 168 E CB -1.286 28.450 29.700 0.059 0.000 0.738 168 E HN 0.338 nan 8.360 nan 0.000 0.478 169 L N -1.300 119.922 121.223 -0.002 0.000 2.549 169 L HA 0.026 4.366 4.340 0.000 0.000 0.229 169 L C 0.654 177.504 176.870 -0.032 0.000 1.158 169 L CA 1.408 56.207 54.840 -0.068 0.000 0.842 169 L CB -0.332 41.601 42.059 -0.210 0.000 0.952 169 L HN -0.117 nan 8.230 nan 0.000 0.452 170 N N -0.372 118.335 118.700 0.013 0.000 2.235 170 N HA 0.044 4.784 4.740 0.000 0.000 0.209 170 N C 1.288 176.815 175.510 0.028 0.000 1.122 170 N CA 0.034 53.104 53.050 0.033 0.000 0.845 170 N CB 0.053 38.574 38.487 0.057 0.000 1.004 170 N HN 0.436 nan 8.380 nan 0.000 0.499 171 E N 1.176 121.386 120.200 0.016 0.000 2.049 171 E HA -0.173 4.177 4.350 0.000 0.000 0.198 171 E C 0.512 177.121 176.600 0.015 0.000 1.007 171 E CA 1.238 57.647 56.400 0.015 0.000 0.809 171 E CB -0.090 29.615 29.700 0.008 0.000 0.749 171 E HN 0.343 nan 8.360 nan 0.000 0.450 172 A N 0.420 123.245 122.820 0.009 0.000 2.846 172 A HA -0.207 4.113 4.320 0.000 0.000 0.287 172 A C 0.233 177.819 177.584 0.004 0.000 1.469 172 A CA 0.345 52.388 52.037 0.011 0.000 0.757 172 A CB -2.515 16.504 19.000 0.032 0.000 1.033 172 A HN 0.286 nan 8.150 nan 0.000 0.516 173 I N 0.721 121.288 120.570 -0.005 0.000 2.505 173 I HA 0.137 4.307 4.170 0.000 0.000 0.287 173 I C -1.661 174.444 176.117 -0.019 0.000 1.104 173 I CA -1.665 59.630 61.300 -0.008 0.000 1.387 173 I CB 0.543 38.538 38.000 -0.010 0.000 1.404 173 I HN 0.162 nan 8.210 nan 0.000 0.528 174 P HA -0.099 nan 4.420 nan 0.000 0.261 174 P C 0.114 177.387 177.300 -0.044 0.000 1.165 174 P CA 0.678 63.758 63.100 -0.033 0.000 0.759 174 P CB 0.194 31.880 31.700 -0.023 0.000 0.772 175 N N -0.673 117.987 118.700 -0.067 0.000 2.955 175 N HA -0.198 4.542 4.740 0.000 0.000 0.230 175 N C 0.049 175.523 175.510 -0.060 0.000 0.891 175 N CA 1.211 54.219 53.050 -0.070 0.000 1.002 175 N CB -1.525 36.930 38.487 -0.055 0.000 1.063 175 N HN 0.531 nan 8.380 nan 0.000 0.601 176 D N 1.853 122.223 120.400 -0.051 0.000 2.371 176 D HA 0.103 4.743 4.640 0.000 0.000 0.256 176 D C 0.900 177.169 176.300 -0.052 0.000 1.193 176 D CA 0.377 54.352 54.000 -0.043 0.000 0.881 176 D CB 0.515 41.296 40.800 -0.032 0.000 1.143 176 D HN 0.166 nan 8.370 nan 0.000 0.473 177 E N 2.755 122.926 120.200 -0.048 0.000 2.489 177 E HA 0.025 4.375 4.350 0.000 0.000 0.193 177 E C 0.267 176.839 176.600 -0.046 0.000 1.057 177 E CA -0.014 56.355 56.400 -0.051 0.000 0.866 177 E CB 0.382 30.055 29.700 -0.044 0.000 0.916 177 E HN 0.318 nan 8.360 nan 0.000 0.500 178 R N 1.821 122.295 120.500 -0.044 0.000 2.543 178 R HA 0.003 4.343 4.340 0.000 0.000 0.277 178 R C -0.124 176.138 176.300 -0.063 0.000 1.074 178 R CA 0.012 56.083 56.100 -0.049 0.000 1.076 178 R CB 0.324 30.599 30.300 -0.041 0.000 0.993 178 R HN 0.069 nan 8.270 nan 0.000 0.459 179 D N 0.559 120.909 120.400 -0.082 0.000 2.708 179 D HA -0.162 4.478 4.640 0.000 0.000 0.236 179 D C -0.169 176.084 176.300 -0.079 0.000 1.146 179 D CA 1.655 55.590 54.000 -0.109 0.000 0.662 179 D CB -1.080 39.637 40.800 -0.139 0.000 1.059 179 D HN 0.735 nan 8.370 nan 0.000 0.428 180 T N -4.011 110.505 114.554 -0.063 0.000 2.926 180 T HA 0.758 5.108 4.350 0.000 0.000 0.289 180 T C 0.056 174.725 174.700 -0.051 0.000 1.054 180 T CA -0.439 61.619 62.100 -0.069 0.000 1.015 180 T CB 3.537 72.364 68.868 -0.069 0.000 1.167 180 T HN 0.061 nan 8.240 nan 0.000 0.526 181 T N -0.913 113.597 114.554 -0.073 0.000 2.647 181 T HA 0.638 4.989 4.350 0.000 0.000 0.295 181 T C -1.362 173.347 174.700 0.016 0.000 1.126 181 T CA -0.435 61.652 62.100 -0.022 0.000 1.040 181 T CB 1.684 70.553 68.868 0.003 0.000 1.472 181 T HN 0.851 nan 8.240 nan 0.000 0.500 182 T N 2.123 116.723 114.554 0.077 0.000 2.876 182 T HA 0.507 4.857 4.350 0.000 0.000 0.289 182 T C -1.962 172.847 174.700 0.181 0.000 1.014 182 T CA -1.362 60.824 62.100 0.144 0.000 0.986 182 T CB 1.795 70.723 68.868 0.099 0.000 1.021 182 T HN 0.299 nan 8.240 nan 0.000 0.458 183 P HA -0.125 nan 4.420 nan 0.000 0.215 183 P C 1.235 178.593 177.300 0.095 0.000 1.157 183 P CA 1.149 64.355 63.100 0.175 0.000 0.874 183 P CB 0.164 31.931 31.700 0.112 0.000 0.790 184 A N -0.467 122.400 122.820 0.079 0.000 1.898 184 A HA -0.075 4.245 4.320 0.000 0.000 0.216 184 A C 2.290 179.898 177.584 0.040 0.000 1.181 184 A CA 2.006 54.070 52.037 0.044 0.000 0.620 184 A CB -1.547 17.477 19.000 0.040 0.000 0.819 184 A HN 0.194 nan 8.150 nan 0.000 0.442 185 A N -0.962 121.890 122.820 0.055 0.000 1.873 185 A HA -0.053 4.267 4.320 0.000 0.000 0.215 185 A C 2.171 179.785 177.584 0.049 0.000 1.186 185 A CA 2.161 54.221 52.037 0.038 0.000 0.616 185 A CB -0.500 18.524 19.000 0.040 0.000 0.823 185 A HN 0.539 nan 8.150 nan 0.000 0.442 186 M N 0.491 120.146 119.600 0.092 0.000 2.117 186 M HA -0.025 4.455 4.480 0.000 0.000 0.262 186 M C 2.097 178.439 176.300 0.070 0.000 1.065 186 M CA 1.664 57.033 55.300 0.114 0.000 1.114 186 M CB -0.778 31.955 32.600 0.222 0.000 1.361 186 M HN 0.372 nan 8.290 nan 0.000 0.408 187 A N -0.643 122.205 122.820 0.046 0.000 1.858 187 A HA -0.183 4.137 4.320 0.000 0.000 0.216 187 A C 2.296 179.887 177.584 0.011 0.000 1.190 187 A CA 2.762 54.807 52.037 0.013 0.000 0.617 187 A CB -1.741 17.250 19.000 -0.014 0.000 0.827 187 A HN 0.691 nan 8.150 nan 0.000 0.443 188 T N -3.406 111.152 114.554 0.006 0.000 2.788 188 T HA -0.132 4.218 4.350 0.000 0.000 0.268 188 T C 1.774 176.470 174.700 -0.006 0.000 1.044 188 T CA 2.142 64.239 62.100 -0.005 0.000 1.139 188 T CB -0.958 67.901 68.868 -0.015 0.000 0.867 188 T HN 0.308 nan 8.240 nan 0.000 0.454 189 T N 1.901 116.456 114.554 0.002 0.000 2.777 189 T HA 0.097 4.447 4.350 0.000 0.000 0.266 189 T C 1.755 176.473 174.700 0.031 0.000 1.040 189 T CA 1.083 63.184 62.100 0.002 0.000 1.141 189 T CB -0.471 68.404 68.868 0.012 0.000 0.868 189 T HN 0.245 nan 8.240 nan 0.000 0.444 190 L N 1.569 122.819 121.223 0.044 0.000 2.046 190 L HA 0.044 4.384 4.340 0.000 0.000 0.208 190 L C 2.479 179.376 176.870 0.046 0.000 1.077 190 L CA 1.771 56.645 54.840 0.056 0.000 0.747 190 L CB -0.553 41.538 42.059 0.054 0.000 0.896 190 L HN 0.075 nan 8.230 nan 0.000 0.432 191 R N -0.345 120.173 120.500 0.029 0.000 2.081 191 R HA -0.187 4.153 4.340 0.000 0.000 0.235 191 R C 2.246 178.556 176.300 0.017 0.000 1.131 191 R CA 1.803 57.915 56.100 0.021 0.000 0.960 191 R CB -0.176 30.129 30.300 0.009 0.000 0.856 191 R HN 0.350 nan 8.270 nan 0.000 0.436 192 K N -0.061 120.344 120.400 0.009 0.000 2.211 192 K HA -0.109 4.211 4.320 0.000 0.000 0.203 192 K C 1.857 178.472 176.600 0.024 0.000 1.050 192 K CA 0.730 57.018 56.287 0.002 0.000 0.945 192 K CB -0.002 32.485 32.500 -0.023 0.000 0.732 192 K HN 0.122 nan 8.250 nan 0.000 0.451 193 L N 0.478 121.728 121.223 0.046 0.000 2.179 193 L HA -0.033 4.307 4.340 0.000 0.000 0.208 193 L C 1.737 178.645 176.870 0.063 0.000 1.096 193 L CA 1.456 56.342 54.840 0.077 0.000 0.779 193 L CB -0.060 42.062 42.059 0.105 0.000 0.922 193 L HN 0.119 nan 8.230 nan 0.000 0.443 194 L N -2.015 119.237 121.223 0.049 0.000 2.463 194 L HA 0.055 4.395 4.340 0.000 0.000 0.219 194 L C 1.726 178.606 176.870 0.016 0.000 1.088 194 L CA 1.143 56.006 54.840 0.039 0.000 0.849 194 L CB -0.324 41.764 42.059 0.049 0.000 1.012 194 L HN 0.390 nan 8.230 nan 0.000 0.468 195 T N -4.932 109.629 114.554 0.012 0.000 2.993 195 T HA 0.219 4.569 4.350 0.000 0.000 0.260 195 T C 1.088 175.786 174.700 -0.002 0.000 0.939 195 T CA 0.383 62.482 62.100 -0.002 0.000 0.886 195 T CB 0.137 69.001 68.868 -0.006 0.000 1.209 195 T HN 0.114 nan 8.240 nan 0.000 0.518 196 G N 1.063 109.864 108.800 0.003 0.000 2.468 196 G HA2 0.380 4.340 3.960 0.000 0.000 0.264 196 G HA3 0.380 4.340 3.960 0.000 0.000 0.264 196 G C 0.346 175.248 174.900 0.003 0.000 1.460 196 G CA -0.279 44.821 45.100 -0.000 0.000 1.060 196 G HN 0.259 nan 8.290 nan 0.000 0.543 197 E N -0.553 119.650 120.200 0.004 0.000 2.501 197 E HA 0.069 4.419 4.350 0.000 0.000 0.200 197 E C 2.057 178.668 176.600 0.018 0.000 1.016 197 E CA -0.531 55.873 56.400 0.008 0.000 0.921 197 E CB 0.562 30.264 29.700 0.003 0.000 1.034 197 E HN 0.255 nan 8.360 nan 0.000 0.468 198 L N 0.348 121.585 121.223 0.023 0.000 2.012 198 L HA -0.074 4.266 4.340 0.000 0.000 0.210 198 L C 0.691 177.603 176.870 0.070 0.000 1.073 198 L CA 1.725 56.591 54.840 0.043 0.000 0.748 198 L CB -0.072 42.013 42.059 0.043 0.000 0.891 198 L HN 0.014 nan 8.230 nan 0.000 0.431 199 L N -1.045 120.215 121.223 0.061 0.000 2.322 199 L HA 0.358 4.698 4.340 0.000 0.000 0.269 199 L C 0.502 177.390 176.870 0.029 0.000 1.012 199 L CA -0.660 54.214 54.840 0.057 0.000 0.815 199 L CB 1.509 43.605 42.059 0.061 0.000 1.295 199 L HN 0.113 nan 8.230 nan 0.000 0.438 200 T N -1.654 112.912 114.554 0.020 0.000 2.766 200 T HA 0.044 4.394 4.350 0.000 0.000 0.295 200 T C 1.184 175.880 174.700 -0.006 0.000 1.024 200 T CA -0.655 61.448 62.100 0.005 0.000 1.018 200 T CB 0.887 69.755 68.868 0.001 0.000 1.002 200 T HN 0.474 nan 8.240 nan 0.000 0.532 201 L N 0.975 122.190 121.223 -0.013 0.000 2.012 201 L HA -0.083 4.257 4.340 0.000 0.000 0.210 201 L C 2.723 179.571 176.870 -0.036 0.000 1.073 201 L CA 2.718 57.544 54.840 -0.023 0.000 0.748 201 L CB -1.966 40.078 42.059 -0.024 0.000 0.891 201 L HN 0.979 nan 8.230 nan 0.000 0.431 202 A N -1.078 121.718 122.820 -0.039 0.000 1.902 202 A HA -0.174 4.146 4.320 0.000 0.000 0.217 202 A C 2.416 179.951 177.584 -0.081 0.000 1.181 202 A CA 1.925 53.927 52.037 -0.059 0.000 0.623 202 A CB -0.683 18.286 19.000 -0.051 0.000 0.818 202 A HN 0.554 nan 8.150 nan 0.000 0.443 203 S N -1.029 114.637 115.700 -0.056 0.000 2.368 203 S HA -0.119 4.351 4.470 0.000 0.000 0.224 203 S C 2.081 176.646 174.600 -0.057 0.000 1.029 203 S CA 1.164 59.329 58.200 -0.058 0.000 0.988 203 S CB -0.311 62.883 63.200 -0.009 0.000 0.838 203 S HN 0.613 nan 8.310 nan 0.000 0.462 204 R N 0.908 121.391 120.500 -0.029 0.000 2.096 204 R HA -0.190 4.151 4.340 0.000 0.000 0.240 204 R C 2.522 178.798 176.300 -0.041 0.000 1.139 204 R CA 1.778 57.870 56.100 -0.015 0.000 0.952 204 R CB -0.278 30.017 30.300 -0.010 0.000 0.854 204 R HN 0.249 nan 8.270 nan 0.000 0.436 205 Q N 0.258 120.017 119.800 -0.069 0.000 2.079 205 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 205 Q C 1.907 177.809 176.000 -0.164 0.000 0.974 205 Q CA 1.944 57.694 55.803 -0.087 0.000 0.840 205 Q CB -0.132 28.555 28.738 -0.085 0.000 0.898 205 Q HN 0.252 nan 8.270 nan 0.000 0.430 206 Q N -0.503 119.139 119.800 -0.263 0.000 2.084 206 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 206 Q C 1.803 177.447 176.000 -0.594 0.000 0.978 206 Q CA 1.419 56.888 55.803 -0.556 0.000 0.844 206 Q CB -0.517 27.804 28.738 -0.695 0.000 0.898 206 Q HN 0.461 nan 8.270 nan 0.000 0.426 207 L N -0.048 121.040 121.223 -0.225 0.000 2.017 207 L HA -0.076 4.264 4.340 0.000 0.000 0.208 207 L C 2.218 179.154 176.870 0.110 0.000 1.073 207 L CA 1.776 56.662 54.840 0.077 0.000 0.745 207 L CB -0.662 41.471 42.059 0.123 0.000 0.894 207 L HN 0.479 nan 8.230 nan 0.000 0.432 208 I N -0.959 119.644 120.570 0.055 0.000 2.493 208 I HA -0.247 3.923 4.170 0.000 0.000 0.254 208 I C 1.678 177.865 176.117 0.117 0.000 1.160 208 I CA 1.154 62.526 61.300 0.121 0.000 1.445 208 I CB -0.207 37.878 38.000 0.142 0.000 1.086 208 I HN 0.331 nan 8.210 nan 0.000 0.433 209 D N 0.152 120.556 120.400 0.007 0.000 2.144 209 D HA -0.196 4.444 4.640 0.000 0.000 0.200 209 D C 1.861 178.199 176.300 0.063 0.000 0.978 209 D CA 1.034 55.026 54.000 -0.014 0.000 0.833 209 D CB -0.239 40.473 40.800 -0.147 0.000 0.961 209 D HN 0.435 nan 8.370 nan 0.000 0.470 210 W N 0.901 122.210 121.300 0.016 0.000 2.381 210 W HA 0.022 4.682 4.660 -0.000 0.000 0.301 210 W C 2.350 178.863 176.519 -0.010 0.000 1.205 210 W CA 0.443 57.787 57.345 -0.002 0.000 1.285 210 W CB -0.888 28.567 29.460 -0.008 0.000 1.133 210 W HN 0.058 nan 8.180 nan 0.000 0.521 211 M N -0.266 119.475 119.600 0.236 0.000 2.132 211 M HA -0.189 4.291 4.480 0.000 0.000 0.263 211 M C 1.978 178.304 176.300 0.043 0.000 1.065 211 M CA 1.798 57.170 55.300 0.121 0.000 1.122 211 M CB -0.759 31.910 32.600 0.114 0.000 1.365 211 M HN -0.037 nan 8.290 nan 0.000 0.411 212 E N 0.721 120.929 120.200 0.013 0.000 2.204 212 E HA -0.157 4.193 4.350 0.000 0.000 0.195 212 E C 1.377 177.935 176.600 -0.070 0.000 0.990 212 E CA 1.159 57.483 56.400 -0.127 0.000 0.821 212 E CB 0.083 29.672 29.700 -0.185 0.000 0.750 212 E HN 0.483 nan 8.360 nan 0.000 0.477 213 A N 1.115 123.945 122.820 0.017 0.000 2.302 213 A HA 0.016 4.336 4.320 0.000 0.000 0.219 213 A C 0.242 177.844 177.584 0.029 0.000 1.243 213 A CA -0.092 51.964 52.037 0.032 0.000 0.856 213 A CB -0.105 18.947 19.000 0.087 0.000 0.893 213 A HN 0.210 nan 8.150 nan 0.000 0.491 214 D N 0.723 121.132 120.400 0.015 0.000 2.520 214 D HA 0.009 4.649 4.640 0.000 0.000 0.243 214 D C 0.818 177.120 176.300 0.003 0.000 1.160 214 D CA 0.483 54.489 54.000 0.010 0.000 0.877 214 D CB 0.736 41.535 40.800 -0.001 0.000 1.150 214 D HN 0.114 nan 8.370 nan 0.000 0.494 215 K N 2.729 123.138 120.400 0.014 0.000 2.353 215 K HA 0.062 4.382 4.320 0.000 0.000 0.195 215 K C 0.875 177.486 176.600 0.019 0.000 1.031 215 K CA 0.219 56.516 56.287 0.016 0.000 1.079 215 K CB 0.569 33.084 32.500 0.025 0.000 0.857 215 K HN 0.420 nan 8.250 nan 0.000 0.535 216 V N -2.296 117.631 119.914 0.021 0.000 2.887 216 V HA 0.580 4.700 4.120 0.000 0.000 0.370 216 V C 0.484 176.576 176.094 -0.003 0.000 1.322 216 V CA -0.268 62.042 62.300 0.017 0.000 1.267 216 V CB 0.327 32.172 31.823 0.037 0.000 1.344 216 V HN 0.015 nan 8.190 nan 0.000 0.573 217 A N -0.188 122.627 122.820 -0.008 0.000 2.610 217 A HA 0.699 5.019 4.320 0.000 0.000 0.290 217 A C 1.628 179.200 177.584 -0.020 0.000 1.001 217 A CA 0.456 52.483 52.037 -0.015 0.000 1.004 217 A CB 0.068 19.058 19.000 -0.016 0.000 1.220 217 A HN 0.701 nan 8.150 nan 0.000 0.507 218 G N 2.001 110.790 108.800 -0.018 0.000 2.446 218 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 218 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 218 G C -0.016 174.869 174.900 -0.025 0.000 1.168 218 G CA 1.507 46.594 45.100 -0.022 0.000 0.771 218 G HN 0.496 nan 8.290 nan 0.000 0.551 219 P HA 0.154 nan 4.420 nan 0.000 0.249 219 P C 0.900 178.186 177.300 -0.024 0.000 1.241 219 P CA 0.261 63.347 63.100 -0.023 0.000 0.781 219 P CB 0.140 31.828 31.700 -0.019 0.000 1.088 220 L N -1.111 120.098 121.223 -0.024 0.000 2.630 220 L HA 0.231 4.571 4.340 0.000 0.000 0.170 220 L C 2.492 179.346 176.870 -0.026 0.000 1.724 220 L CA -0.678 54.149 54.840 -0.022 0.000 3.098 220 L CB -1.068 40.979 42.059 -0.020 0.000 2.970 220 L HN -0.255 nan 8.230 nan 0.000 0.834 221 L N -0.188 121.023 121.223 -0.021 0.000 2.127 221 L HA -0.180 4.160 4.340 0.000 0.000 0.211 221 L C 2.804 179.646 176.870 -0.046 0.000 1.089 221 L CA 1.323 56.150 54.840 -0.021 0.000 0.757 221 L CB -0.556 41.504 42.059 0.002 0.000 0.899 221 L HN 0.427 nan 8.230 nan 0.000 0.434 222 R N 0.035 120.508 120.500 -0.044 0.000 2.105 222 R HA -0.146 4.194 4.340 0.000 0.000 0.239 222 R C 2.492 178.751 176.300 -0.067 0.000 1.135 222 R CA 1.646 57.712 56.100 -0.057 0.000 0.967 222 R CB -0.409 29.862 30.300 -0.048 0.000 0.861 222 R HN 0.461 nan 8.270 nan 0.000 0.442 223 S N -0.389 115.276 115.700 -0.058 0.000 2.547 223 S HA 0.020 4.490 4.470 0.000 0.000 0.235 223 S C 1.582 176.134 174.600 -0.081 0.000 0.980 223 S CA 0.815 58.979 58.200 -0.060 0.000 0.941 223 S CB 0.391 63.564 63.200 -0.046 0.000 0.763 223 S HN 0.340 nan 8.310 nan 0.000 0.532 224 A N -0.031 122.728 122.820 -0.101 0.000 2.431 224 A HA 0.561 4.881 4.320 0.000 0.000 0.239 224 A C 0.366 177.816 177.584 -0.224 0.000 1.230 224 A CA -0.431 51.523 52.037 -0.138 0.000 0.928 224 A CB -0.002 18.929 19.000 -0.116 0.000 1.006 224 A HN 0.460 nan 8.150 nan 0.000 0.520 225 L N 3.002 124.096 121.223 -0.214 0.000 2.313 225 L HA 0.365 4.705 4.340 0.000 0.000 0.282 225 L C -2.029 174.666 176.870 -0.291 0.000 1.092 225 L CA -1.641 53.010 54.840 -0.314 0.000 0.831 225 L CB 0.541 42.496 42.059 -0.173 0.000 1.159 225 L HN 0.116 nan 8.230 nan 0.000 0.442 226 P HA 0.229 nan 4.420 nan 0.000 0.276 226 P C -1.011 176.269 177.300 -0.034 0.000 1.244 226 P CA -0.654 62.304 63.100 -0.237 0.000 0.801 226 P CB 0.830 32.361 31.700 -0.283 0.000 1.006 227 A N 0.750 123.581 122.820 0.019 0.000 2.531 227 A HA 0.403 4.723 4.320 0.000 0.000 0.236 227 A C 1.432 179.109 177.584 0.154 0.000 1.062 227 A CA 0.917 52.993 52.037 0.065 0.000 0.760 227 A CB -1.346 17.674 19.000 0.033 0.000 0.995 227 A HN 0.936 nan 8.150 nan 0.000 0.501 228 G N 0.438 109.321 108.800 0.138 0.000 2.232 228 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 228 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 228 G C -0.060 174.920 174.900 0.133 0.000 0.996 228 G CA 0.166 45.337 45.100 0.118 0.000 0.626 228 G HN 0.763 nan 8.290 nan 0.000 0.509 229 W N 0.536 121.803 121.300 -0.055 0.000 2.313 229 W HA 0.736 5.396 4.660 -0.000 0.000 0.328 229 W C 0.264 176.793 176.519 0.017 0.000 1.197 229 W CA -1.016 56.294 57.345 -0.058 0.000 1.235 229 W CB 0.502 29.886 29.460 -0.128 0.000 1.158 229 W HN 0.117 nan 8.180 nan 0.000 0.578 230 F N 4.792 124.797 119.950 0.092 0.000 2.399 230 F HA 0.680 5.207 4.527 -0.000 0.000 0.334 230 F C -0.767 175.091 175.800 0.097 0.000 1.097 230 F CA -1.462 56.572 58.000 0.057 0.000 1.076 230 F CB 0.500 39.497 39.000 -0.005 0.000 1.162 230 F HN 0.180 nan 8.300 nan 0.000 0.495 231 I N 4.921 125.183 120.570 -0.512 0.000 2.680 231 I HA 0.663 4.833 4.170 0.000 0.000 0.291 231 I C -1.868 173.955 176.117 -0.490 0.000 1.244 231 I CA -0.546 60.598 61.300 -0.261 0.000 1.042 231 I CB 1.654 39.612 38.000 -0.070 0.000 1.277 231 I HN 0.812 nan 8.210 nan 0.000 0.423 232 A N 5.598 128.314 122.820 -0.173 0.000 2.332 232 A HA 0.791 5.111 4.320 0.000 0.000 0.300 232 A C -1.507 176.092 177.584 0.024 0.000 1.153 232 A CA -0.390 51.604 52.037 -0.072 0.000 0.764 232 A CB 0.900 19.973 19.000 0.122 0.000 1.174 232 A HN 0.738 nan 8.150 nan 0.000 0.467 233 D N 0.916 121.318 120.400 0.002 0.000 2.664 233 D HA 0.786 5.426 4.640 0.000 0.000 0.292 233 D C -0.983 175.323 176.300 0.010 0.000 1.214 233 D CA -0.676 53.332 54.000 0.012 0.000 0.932 233 D CB 1.027 41.824 40.800 -0.004 0.000 1.420 233 D HN 0.252 nan 8.370 nan 0.000 0.471 234 K N -0.380 120.021 120.400 0.001 0.000 2.565 234 K HA 0.576 4.896 4.320 0.000 0.000 0.251 234 K C -1.436 175.160 176.600 -0.008 0.000 0.956 234 K CA -0.369 55.918 56.287 -0.002 0.000 0.809 234 K CB 1.611 34.112 32.500 0.002 0.000 1.267 234 K HN 0.667 nan 8.250 nan 0.000 0.438 235 S N 1.277 116.976 115.700 -0.002 0.000 2.689 235 S HA 0.967 5.437 4.470 0.000 0.000 0.306 235 S C -0.076 174.543 174.600 0.032 0.000 1.104 235 S CA -0.426 57.774 58.200 0.001 0.000 0.973 235 S CB 1.815 65.010 63.200 -0.009 0.000 1.121 235 S HN 0.797 nan 8.310 nan 0.000 0.523 236 G N -0.831 108.001 108.800 0.052 0.000 2.698 236 G HA2 0.797 4.757 3.960 0.000 0.000 0.293 236 G HA3 0.797 4.757 3.960 0.000 0.000 0.293 236 G C -1.345 173.601 174.900 0.077 0.000 1.437 236 G CA -0.390 44.761 45.100 0.085 0.000 0.852 236 G HN 1.357 nan 8.290 nan 0.000 0.499 237 A N -0.022 122.836 122.820 0.064 0.000 2.606 237 A HA 0.950 5.270 4.320 0.000 0.000 0.293 237 A C -0.038 177.576 177.584 0.051 0.000 1.082 237 A CA 0.172 52.240 52.037 0.051 0.000 0.685 237 A CB 1.507 20.514 19.000 0.011 0.000 1.284 237 A HN 2.150 nan 8.150 nan 0.000 0.408 241 R N 1.031 121.548 120.500 0.028 0.000 2.323 241 R HA 0.183 4.523 4.340 0.000 0.000 0.198 241 R C 1.179 177.501 176.300 0.036 0.000 0.988 241 R CA 0.889 57.007 56.100 0.029 0.000 1.041 241 R CB 0.276 30.594 30.300 0.030 0.000 0.926 241 R HN 0.250 nan 8.270 nan 0.000 0.476 242 G N 0.180 109.003 108.800 0.038 0.000 2.179 242 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 242 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 242 G C 0.129 175.066 174.900 0.062 0.000 0.990 242 G CA -0.102 45.023 45.100 0.043 0.000 0.646 242 G HN 0.287 nan 8.290 nan 0.000 0.517 243 S N -0.065 115.682 115.700 0.077 0.000 2.572 243 S HA 0.626 5.096 4.470 0.000 0.000 0.279 243 S C 0.364 175.029 174.600 0.109 0.000 1.341 243 S CA 0.469 58.737 58.200 0.113 0.000 1.043 243 S CB 1.623 64.900 63.200 0.128 0.000 0.887 243 S HN 0.868 nan 8.310 nan 0.000 0.516 244 R N 0.413 120.992 120.500 0.131 0.000 2.651 244 R HA 0.686 5.026 4.340 0.000 0.000 0.278 244 R C -0.646 175.733 176.300 0.132 0.000 1.010 244 R CA -0.278 55.885 56.100 0.105 0.000 0.896 244 R CB 1.368 31.704 30.300 0.060 0.000 1.211 244 R HN 0.790 nan 8.270 nan 0.000 0.456 245 G N 2.394 111.251 108.800 0.095 0.000 2.690 245 G HA2 0.699 4.659 3.960 0.000 0.000 0.293 245 G HA3 0.699 4.659 3.960 0.000 0.000 0.293 245 G C -1.736 173.087 174.900 -0.127 0.000 1.399 245 G CA -0.619 44.471 45.100 -0.018 0.000 0.890 245 G HN 0.694 nan 8.290 nan 0.000 0.485 246 I N 0.605 120.981 120.570 -0.323 0.000 2.731 246 I HA 0.504 4.674 4.170 0.000 0.000 0.289 246 I C -1.375 174.591 176.117 -0.252 0.000 1.399 246 I CA -1.189 59.992 61.300 -0.198 0.000 1.048 246 I CB 1.904 39.839 38.000 -0.109 0.000 1.345 246 I HN 0.687 nan 8.210 nan 0.000 0.425 247 I N 4.808 125.295 120.570 -0.138 0.000 2.530 247 I HA 1.012 5.182 4.170 0.000 0.000 0.297 247 I C -0.740 175.360 176.117 -0.028 0.000 1.011 247 I CA -0.404 60.838 61.300 -0.096 0.000 1.107 247 I CB 1.890 39.868 38.000 -0.036 0.000 1.285 247 I HN 0.650 nan 8.210 nan 0.000 0.436 248 A N 3.966 126.785 122.820 -0.002 0.000 2.604 248 A HA 0.874 5.194 4.320 0.000 0.000 0.295 248 A C -1.350 176.295 177.584 0.102 0.000 1.067 248 A CA -0.475 51.593 52.037 0.051 0.000 0.683 248 A CB 1.569 20.598 19.000 0.048 0.000 1.281 248 A HN 1.296 nan 8.150 nan 0.000 0.407 249 A N 1.563 124.480 122.820 0.162 0.000 2.304 249 A HA 0.772 5.092 4.320 0.000 0.000 0.314 249 A C -0.381 177.406 177.584 0.338 0.000 1.187 249 A CA -0.310 51.861 52.037 0.224 0.000 0.810 249 A CB 0.124 19.260 19.000 0.226 0.000 1.183 249 A HN 2.065 nan 8.150 nan 0.000 0.487 250 L N 0.300 121.737 121.223 0.357 0.000 2.403 250 L HA 1.104 5.444 4.340 0.000 0.000 0.253 250 L C -0.166 176.934 176.870 0.383 0.000 1.045 250 L CA -0.765 54.329 54.840 0.424 0.000 0.845 250 L CB 2.065 44.337 42.059 0.355 0.000 1.447 250 L HN 1.158 nan 8.230 nan 0.000 0.411 251 G N -0.102 108.842 108.800 0.240 0.000 2.355 251 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 251 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 251 G C -3.446 171.034 174.900 -0.698 0.000 1.507 251 G CA -0.580 44.395 45.100 -0.208 0.000 0.823 251 G HN 0.557 nan 8.290 nan 0.000 0.569 255 G N 1.308 110.043 108.800 -0.109 0.000 2.166 255 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 255 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 255 G C 0.234 175.130 174.900 -0.006 0.000 0.986 255 G CA 0.723 45.843 45.100 0.034 0.000 0.683 255 G HN 0.329 nan 8.290 nan 0.000 0.527 256 K N 0.487 120.795 120.400 -0.155 0.000 2.422 256 K HA 0.486 4.806 4.320 0.000 0.000 0.251 256 K C -2.844 173.541 176.600 -0.358 0.000 0.933 256 K CA -2.088 53.975 56.287 -0.372 0.000 0.798 256 K CB 3.325 35.666 32.500 -0.265 0.000 1.238 256 K HN -0.009 nan 8.250 nan 0.000 0.428 257 P HA 0.050 nan 4.420 nan 0.000 0.280 257 P C -0.207 177.054 177.300 -0.065 0.000 1.244 257 P CA -0.217 62.769 63.100 -0.190 0.000 0.784 257 P CB 1.170 32.716 31.700 -0.257 0.000 0.913 258 S N 2.055 117.816 115.700 0.102 0.000 2.817 258 S HA 0.264 4.734 4.470 0.000 0.000 0.262 258 S C 0.433 175.145 174.600 0.186 0.000 1.051 258 S CA -0.456 57.819 58.200 0.126 0.000 1.185 258 S CB 0.392 63.688 63.200 0.159 0.000 1.152 258 S HN 0.496 nan 8.310 nan 0.000 0.653 259 R N 0.420 121.070 120.500 0.250 0.000 2.643 259 R HA 0.573 4.913 4.340 0.000 0.000 0.269 259 R C -1.978 174.423 176.300 0.169 0.000 1.037 259 R CA -0.680 55.535 56.100 0.192 0.000 0.894 259 R CB 1.183 31.615 30.300 0.220 0.000 1.238 259 R HN 0.195 nan 8.270 nan 0.000 0.459 260 I N 3.725 124.340 120.570 0.076 0.000 2.412 260 I HA 0.445 4.615 4.170 0.000 0.000 0.296 260 I C -0.491 175.620 176.117 -0.011 0.000 0.987 260 I CA -0.773 60.555 61.300 0.047 0.000 1.180 260 I CB 1.824 39.833 38.000 0.016 0.000 1.340 260 I HN 0.309 nan 8.210 nan 0.000 0.455 261 V N 6.643 126.541 119.914 -0.027 0.000 2.577 261 V HA 0.489 4.609 4.120 0.000 0.000 0.303 261 V C -0.333 175.655 176.094 -0.176 0.000 1.042 261 V CA -0.657 61.563 62.300 -0.134 0.000 0.872 261 V CB 2.661 34.458 31.823 -0.044 0.000 0.998 261 V HN 0.435 nan 8.190 nan 0.000 0.423 262 V N 6.198 125.937 119.914 -0.291 0.000 2.588 262 V HA 0.616 4.736 4.120 0.000 0.000 0.304 262 V C -0.526 175.351 176.094 -0.362 0.000 1.042 262 V CA -0.396 61.723 62.300 -0.301 0.000 0.877 262 V CB 1.965 33.669 31.823 -0.198 0.000 0.996 262 V HN 0.722 nan 8.190 nan 0.000 0.425 263 I N 4.870 125.178 120.570 -0.436 0.000 2.569 263 I HA 0.576 4.746 4.170 0.000 0.000 0.290 263 I C -1.524 174.266 176.117 -0.546 0.000 1.088 263 I CA -0.605 60.514 61.300 -0.302 0.000 1.047 263 I CB 2.225 40.184 38.000 -0.068 0.000 1.237 263 I HN 0.465 nan 8.210 nan 0.000 0.421 264 Y N 2.619 122.751 120.300 -0.279 0.000 2.524 264 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 264 Y C 0.215 175.928 175.900 -0.313 0.000 1.005 264 Y CA -0.889 56.991 58.100 -0.366 0.000 1.025 264 Y CB 2.552 40.599 38.460 -0.689 0.000 1.275 264 Y HN 0.564 nan 8.280 nan 0.000 0.460 265 T N -3.225 111.431 114.554 0.170 0.000 2.906 265 T HA 0.354 4.704 4.350 0.000 0.000 0.295 265 T C 0.445 175.355 174.700 0.351 0.000 1.061 265 T CA -0.455 61.793 62.100 0.246 0.000 1.000 265 T CB 1.491 70.452 68.868 0.156 0.000 1.103 265 T HN 0.669 nan 8.240 nan 0.000 0.486 266 T N -1.153 113.601 114.554 0.333 0.000 3.252 266 T HA 0.504 4.854 4.350 0.000 0.000 0.250 266 T C 1.167 175.947 174.700 0.134 0.000 1.123 266 T CA 0.127 62.362 62.100 0.224 0.000 1.006 266 T CB -1.110 67.844 68.868 0.143 0.000 0.992 266 T HN 1.985 nan 8.240 nan 0.000 0.547 267 G N 0.655 109.531 108.800 0.126 0.000 2.895 267 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 267 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 267 G C -0.434 174.506 174.900 0.067 0.000 1.108 267 G CA -0.469 44.681 45.100 0.084 0.000 0.761 267 G HN 1.498 nan 8.290 nan 0.000 0.611 268 S N 0.446 116.178 115.700 0.053 0.000 2.672 268 S HA 0.692 5.162 4.470 0.000 0.000 0.271 268 S C 0.330 174.949 174.600 0.032 0.000 1.171 268 S CA -0.137 58.089 58.200 0.043 0.000 0.817 268 S CB 1.735 64.962 63.200 0.045 0.000 1.150 268 S HN 0.900 nan 8.310 nan 0.000 0.478 269 Q N 0.151 119.967 119.800 0.026 0.000 2.280 269 Q HA 0.437 4.777 4.340 0.000 0.000 0.201 269 Q C 0.697 176.707 176.000 0.017 0.000 0.890 269 Q CA 0.107 55.922 55.803 0.020 0.000 0.947 269 Q CB 0.446 29.194 28.738 0.017 0.000 1.081 269 Q HN 0.792 nan 8.270 nan 0.000 0.502 270 A N 1.567 124.398 122.820 0.019 0.000 2.425 270 A HA 0.237 4.557 4.320 0.000 0.000 0.242 270 A C 0.696 178.287 177.584 0.012 0.000 1.077 270 A CA -0.203 51.843 52.037 0.015 0.000 0.781 270 A CB 0.127 19.137 19.000 0.017 0.000 1.020 270 A HN 0.328 nan 8.150 nan 0.000 0.494 271 T N 0.096 114.654 114.554 0.008 0.000 2.856 271 T HA 0.191 4.541 4.350 0.000 0.000 0.306 271 T C 1.096 175.798 174.700 0.004 0.000 1.062 271 T CA 0.478 62.581 62.100 0.005 0.000 1.083 271 T CB 0.257 69.127 68.868 0.002 0.000 0.984 271 T HN 0.667 nan 8.240 nan 0.000 0.542 272 M N 1.155 120.756 119.600 0.001 0.000 2.106 272 M HA -0.114 4.366 4.480 0.000 0.000 0.259 272 M C 1.481 177.779 176.300 -0.003 0.000 1.068 272 M CA 1.783 57.082 55.300 -0.001 0.000 1.100 272 M CB -1.201 31.394 32.600 -0.008 0.000 1.351 272 M HN 0.735 nan 8.290 nan 0.000 0.404 273 D N -0.465 119.933 120.400 -0.004 0.000 2.144 273 D HA -0.164 4.476 4.640 0.000 0.000 0.199 273 D C 1.952 178.249 176.300 -0.005 0.000 0.984 273 D CA 1.377 55.374 54.000 -0.006 0.000 0.834 273 D CB -0.282 40.514 40.800 -0.006 0.000 0.955 273 D HN 0.487 nan 8.370 nan 0.000 0.465 274 E N 0.889 121.088 120.200 -0.002 0.000 2.107 274 E HA -0.102 4.248 4.350 0.000 0.000 0.191 274 E C 1.997 178.598 176.600 0.002 0.000 0.982 274 E CA 0.878 57.278 56.400 -0.000 0.000 0.809 274 E CB 0.062 29.764 29.700 0.002 0.000 0.756 274 E HN -0.025 nan 8.360 nan 0.000 0.459 275 R N 0.533 121.037 120.500 0.006 0.000 2.083 275 R HA -0.037 4.303 4.340 0.000 0.000 0.237 275 R C 2.082 178.385 176.300 0.005 0.000 1.137 275 R CA 1.684 57.790 56.100 0.011 0.000 0.951 275 R CB -0.506 29.804 30.300 0.016 0.000 0.851 275 R HN 0.229 nan 8.270 nan 0.000 0.434 276 N N 0.177 118.876 118.700 -0.001 0.000 2.069 276 N HA -0.192 4.548 4.740 0.000 0.000 0.191 276 N C 1.693 177.197 175.510 -0.010 0.000 1.031 276 N CA 1.188 54.234 53.050 -0.007 0.000 0.852 276 N CB -0.335 38.146 38.487 -0.011 0.000 1.018 276 N HN 0.183 nan 8.380 nan 0.000 0.423 277 R N 0.835 121.329 120.500 -0.011 0.000 2.117 277 R HA -0.134 4.206 4.340 0.000 0.000 0.243 277 R C 1.862 178.152 176.300 -0.016 0.000 1.143 277 R CA 1.332 57.423 56.100 -0.015 0.000 0.968 277 R CB 0.095 30.387 30.300 -0.013 0.000 0.863 277 R HN 0.234 nan 8.270 nan 0.000 0.444 278 Q N 0.077 119.870 119.800 -0.011 0.000 2.119 278 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 278 Q C 2.116 178.107 176.000 -0.015 0.000 0.972 278 Q CA 1.000 56.794 55.803 -0.014 0.000 0.847 278 Q CB -0.100 28.634 28.738 -0.006 0.000 0.903 278 Q HN 0.387 nan 8.270 nan 0.000 0.433 279 I N 0.650 121.216 120.570 -0.007 0.000 2.202 279 I HA -0.191 3.979 4.170 0.000 0.000 0.242 279 I C 2.266 178.379 176.117 -0.007 0.000 1.091 279 I CA 1.201 62.499 61.300 -0.002 0.000 1.368 279 I CB -1.500 36.498 38.000 -0.002 0.000 1.058 279 I HN 0.029 nan 8.210 nan 0.000 0.410 280 A N 0.539 123.350 122.820 -0.016 0.000 1.908 280 A HA -0.226 4.094 4.320 0.000 0.000 0.218 280 A C 2.255 179.821 177.584 -0.030 0.000 1.181 280 A CA 1.728 53.749 52.037 -0.026 0.000 0.627 280 A CB -0.683 18.299 19.000 -0.030 0.000 0.818 280 A HN 0.486 nan 8.150 nan 0.000 0.445 281 E N -0.507 119.675 120.200 -0.029 0.000 2.150 281 E HA -0.118 4.232 4.350 0.000 0.000 0.193 281 E C 1.866 178.444 176.600 -0.036 0.000 0.985 281 E CA 0.990 57.369 56.400 -0.034 0.000 0.814 281 E CB -0.250 29.429 29.700 -0.034 0.000 0.752 281 E HN 0.720 nan 8.360 nan 0.000 0.466 282 I N 0.664 121.212 120.570 -0.036 0.000 2.226 282 I HA -0.181 3.989 4.170 0.000 0.000 0.245 282 I C 2.556 178.676 176.117 0.005 0.000 1.100 282 I CA 1.161 62.431 61.300 -0.050 0.000 1.374 282 I CB -0.542 37.426 38.000 -0.053 0.000 1.057 282 I HN 0.159 nan 8.210 nan 0.000 0.413 283 G N 0.573 109.386 108.800 0.021 0.000 2.418 283 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 283 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 283 G C 1.874 176.768 174.900 -0.011 0.000 1.158 283 G CA 0.832 45.951 45.100 0.031 0.000 0.771 283 G HN 0.489 nan 8.290 nan 0.000 0.545 284 A N 0.564 123.359 122.820 -0.041 0.000 1.940 284 A HA -0.044 4.276 4.320 0.000 0.000 0.219 284 A C 2.643 180.202 177.584 -0.043 0.000 1.176 284 A CA 2.408 54.403 52.037 -0.071 0.000 0.631 284 A CB -0.757 18.203 19.000 -0.067 0.000 0.814 284 A HN 0.463 nan 8.150 nan 0.000 0.446 285 S N -0.834 114.868 115.700 0.003 0.000 2.387 285 S HA -0.110 4.360 4.470 0.000 0.000 0.226 285 S C 1.929 176.607 174.600 0.130 0.000 1.026 285 S CA 1.313 59.556 58.200 0.072 0.000 0.972 285 S CB -0.456 62.780 63.200 0.059 0.000 0.814 285 S HN 0.547 nan 8.310 nan 0.000 0.477 286 L N 1.535 122.832 121.223 0.123 0.000 2.046 286 L HA -0.000 4.340 4.340 0.000 0.000 0.208 286 L C 1.940 178.989 176.870 0.299 0.000 1.077 286 L CA 1.695 56.668 54.840 0.223 0.000 0.747 286 L CB -0.565 41.653 42.059 0.266 0.000 0.896 286 L HN 0.292 nan 8.230 nan 0.000 0.432 287 I N -0.003 120.641 120.570 0.123 0.000 2.162 287 I HA -0.253 3.917 4.170 0.000 0.000 0.238 287 I C 2.502 178.646 176.117 0.045 0.000 1.076 287 I CA 1.496 62.789 61.300 -0.013 0.000 1.353 287 I CB -1.382 36.390 38.000 -0.381 0.000 1.063 287 I HN 0.413 nan 8.210 nan 0.000 0.408 288 K N 0.337 120.685 120.400 -0.086 0.000 2.089 288 K HA -0.224 4.096 4.320 0.000 0.000 0.210 288 K C 1.508 177.919 176.600 -0.315 0.000 1.048 288 K CA 1.652 57.798 56.287 -0.235 0.000 0.926 288 K CB -0.081 32.189 32.500 -0.383 0.000 0.714 288 K HN 0.454 nan 8.250 nan 0.000 0.448 289 H N -1.198 117.861 119.070 -0.018 0.000 2.505 289 H HA -0.016 4.540 4.556 0.000 0.000 0.289 289 H C 0.325 175.697 175.328 0.073 0.000 1.052 289 H CA -0.450 55.524 56.048 -0.124 0.000 1.156 289 H CB -0.285 29.145 29.762 -0.553 0.000 1.507 289 H HN 0.328 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.365 121.300 0.109 0.000 2.388 290 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 290 W CA 0.000 57.457 57.345 0.187 0.000 1.226 290 W CB 0.000 29.652 29.460 0.319 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535