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 3mn6_1_F DATA FIRST_RESID 5 DATA SEQUENCE VAALVVDNGS GMCKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYLMKILT ERGYSFTTTE DATA SEQUENCE EREIVRDIKE KLCYVALDFE QEMATAASSS SLEKSYELKD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMEACGI HETTYNSIMK CDVDIRKDLY ANTVLSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKQEYDE SGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.152 176.094 0.097 0.000 1.182 5 V CA 0.000 62.321 62.300 0.035 0.000 1.235 5 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 6 A N 2.192 125.128 122.820 0.192 0.000 2.331 6 A HA 0.908 5.227 4.320 -0.000 0.000 0.283 6 A C 0.387 178.129 177.584 0.264 0.000 1.142 6 A CA 0.373 52.553 52.037 0.239 0.000 0.812 6 A CB 0.903 20.087 19.000 0.306 0.000 1.074 6 A HN 2.161 nan 8.150 nan 0.000 0.497 7 A N 2.057 124.989 122.820 0.187 0.000 2.366 7 A HA 0.580 4.900 4.320 -0.000 0.000 0.249 7 A C -0.013 177.627 177.584 0.092 0.000 1.084 7 A CA -0.152 51.961 52.037 0.126 0.000 0.794 7 A CB 0.023 19.185 19.000 0.270 0.000 1.034 7 A HN 0.837 nan 8.150 nan 0.000 0.491 8 L N 1.087 122.311 121.223 0.001 0.000 2.325 8 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 8 L C -0.803 176.056 176.870 -0.018 0.000 1.023 8 L CA -0.842 53.939 54.840 -0.098 0.000 0.811 8 L CB 1.734 43.689 42.059 -0.173 0.000 1.249 8 L HN 0.382 nan 8.230 nan 0.000 0.431 9 V N 3.495 123.384 119.914 -0.042 0.000 2.378 9 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 9 V C -0.247 175.902 176.094 0.092 0.000 1.016 9 V CA -0.576 61.655 62.300 -0.114 0.000 0.840 9 V CB 2.007 33.474 31.823 -0.594 0.000 0.994 9 V HN 0.435 nan 8.190 nan 0.000 0.431 10 V N 3.532 123.494 119.914 0.080 0.000 2.444 10 V HA 0.520 4.639 4.120 -0.000 0.000 0.294 10 V C -0.845 175.352 176.094 0.172 0.000 1.022 10 V CA -0.482 61.916 62.300 0.163 0.000 0.850 10 V CB 1.989 33.877 31.823 0.109 0.000 0.992 10 V HN 0.923 nan 8.190 nan 0.000 0.426 11 D N 3.678 124.212 120.400 0.224 0.000 2.454 11 D HA 0.357 4.997 4.640 -0.000 0.000 0.247 11 D C -0.499 175.861 176.300 0.100 0.000 1.129 11 D CA -0.365 53.740 54.000 0.175 0.000 0.877 11 D CB 0.839 41.785 40.800 0.245 0.000 1.082 11 D HN 0.592 nan 8.370 nan 0.000 0.537 12 N N 1.951 120.702 118.700 0.085 0.000 2.422 12 N HA 0.639 5.378 4.740 -0.000 0.000 0.266 12 N C 0.100 175.599 175.510 -0.019 0.000 1.007 12 N CA -0.624 52.427 53.050 0.000 0.000 0.941 12 N CB 2.029 40.517 38.487 0.001 0.000 1.115 12 N HN 0.368 nan 8.380 nan 0.000 0.492 13 G N -0.375 108.391 108.800 -0.057 0.000 2.735 13 G HA2 0.266 4.226 3.960 -0.000 0.000 0.301 13 G HA3 0.266 4.226 3.960 -0.000 0.000 0.301 13 G C 0.371 175.235 174.900 -0.061 0.000 1.279 13 G CA -0.625 44.449 45.100 -0.042 0.000 1.019 13 G HN 0.452 nan 8.290 nan 0.000 0.497 14 S N -0.650 115.022 115.700 -0.046 0.000 2.382 14 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 14 S C 2.161 176.746 174.600 -0.026 0.000 1.027 14 S CA 1.661 59.829 58.200 -0.054 0.000 0.991 14 S CB -0.119 63.037 63.200 -0.073 0.000 0.823 14 S HN 0.823 nan 8.310 nan 0.000 0.469 15 G N -0.141 108.641 108.800 -0.029 0.000 2.727 15 G HA2 0.328 4.288 3.960 -0.000 0.000 0.203 15 G HA3 0.328 4.288 3.960 -0.000 0.000 0.203 15 G C 0.278 175.155 174.900 -0.038 0.000 1.117 15 G CA -0.046 45.048 45.100 -0.009 0.000 0.817 15 G HN 0.210 nan 8.290 nan 0.000 0.553 16 M N 0.329 119.884 119.600 -0.075 0.000 2.530 16 M HA 0.452 4.932 4.480 -0.000 0.000 0.307 16 M C -1.412 174.763 176.300 -0.208 0.000 1.161 16 M CA -0.813 54.410 55.300 -0.130 0.000 0.903 16 M CB 1.612 34.160 32.600 -0.086 0.000 1.711 16 M HN -0.083 nan 8.290 nan 0.000 0.451 17 C N 2.412 121.455 119.300 -0.429 0.000 2.355 17 C HA 0.691 5.151 4.460 -0.000 0.000 0.332 17 C C -0.041 174.655 174.990 -0.491 0.000 1.255 17 C CA -0.753 57.941 59.018 -0.541 0.000 1.792 17 C CB 1.010 28.179 27.740 -0.951 0.000 2.300 17 C HN 0.700 nan 8.230 nan 0.000 0.515 18 K N 2.116 122.397 120.400 -0.198 0.000 2.345 18 K HA 0.820 5.140 4.320 -0.000 0.000 0.255 18 K C -0.729 175.873 176.600 0.004 0.000 0.934 18 K CA 0.035 56.244 56.287 -0.130 0.000 0.801 18 K CB 1.681 34.161 32.500 -0.033 0.000 1.137 18 K HN 0.810 nan 8.250 nan 0.000 0.424 19 A N 1.355 124.130 122.820 -0.075 0.000 2.515 19 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 19 A C -0.486 177.122 177.584 0.038 0.000 1.059 19 A CA -0.137 51.985 52.037 0.141 0.000 0.698 19 A CB 1.782 20.851 19.000 0.115 0.000 1.289 19 A HN 0.752 nan 8.150 nan 0.000 0.404 20 G N -0.407 108.575 108.800 0.303 0.000 2.450 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.273 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.273 20 G C -1.777 173.178 174.900 0.091 0.000 1.221 20 G CA -0.538 44.684 45.100 0.204 0.000 0.900 20 G HN 0.635 nan 8.290 nan 0.000 0.483 21 F N 1.513 121.689 119.950 0.377 0.000 2.469 21 F HA 0.703 5.230 4.527 0.001 0.000 0.332 21 F C 0.932 176.835 175.800 0.172 0.000 1.103 21 F CA -0.310 57.807 58.000 0.196 0.000 0.979 21 F CB 2.081 41.145 39.000 0.106 0.000 1.137 21 F HN 0.637 nan 8.300 nan 0.000 0.463 22 A N 1.903 124.842 122.820 0.198 0.000 2.546 22 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 22 A C 1.236 178.895 177.584 0.124 0.000 1.063 22 A CA 0.883 52.957 52.037 0.063 0.000 0.757 22 A CB -0.722 18.315 19.000 0.061 0.000 0.991 22 A HN 1.592 nan 8.150 nan 0.000 0.503 23 G N 2.159 111.002 108.800 0.073 0.000 2.254 23 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 23 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 23 G C -0.035 174.939 174.900 0.123 0.000 1.003 23 G CA 0.288 45.439 45.100 0.085 0.000 0.622 23 G HN 0.809 nan 8.290 nan 0.000 0.507 24 D N 1.228 121.756 120.400 0.214 0.000 2.339 24 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 24 D C 1.188 177.655 176.300 0.279 0.000 1.115 24 D CA 0.254 54.396 54.000 0.237 0.000 0.917 24 D CB 0.854 41.840 40.800 0.310 0.000 1.192 24 D HN 0.341 nan 8.370 nan 0.000 0.428 25 D N -0.694 119.818 120.400 0.185 0.000 2.339 25 D HA 0.184 4.824 4.640 -0.000 0.000 0.217 25 D C -0.305 176.090 176.300 0.158 0.000 1.050 25 D CA -0.296 53.806 54.000 0.171 0.000 0.856 25 D CB 0.200 41.055 40.800 0.091 0.000 0.922 25 D HN 0.268 nan 8.370 nan 0.000 0.518 26 A N 0.709 123.576 122.820 0.077 0.000 2.589 26 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 26 A C -2.954 174.204 177.584 -0.710 0.000 1.062 26 A CA -1.280 50.602 52.037 -0.258 0.000 0.686 26 A CB 1.456 20.312 19.000 -0.239 0.000 1.282 26 A HN -0.068 nan 8.150 nan 0.000 0.404 27 P HA 0.236 nan 4.420 nan 0.000 0.269 27 P C -0.010 176.917 177.300 -0.621 0.000 1.215 27 P CA -0.048 62.192 63.100 -1.435 0.000 0.780 27 P CB 0.803 31.585 31.700 -1.530 0.000 0.898 28 R N 0.699 120.994 120.500 -0.342 0.000 2.290 28 R HA 0.347 4.687 4.340 -0.000 0.000 0.197 28 R C 0.376 176.616 176.300 -0.101 0.000 0.913 28 R CA 0.240 56.257 56.100 -0.139 0.000 1.040 28 R CB 0.509 30.827 30.300 0.029 0.000 0.992 28 R HN 0.541 nan 8.270 nan 0.000 0.500 29 A N 0.808 123.560 122.820 -0.114 0.000 2.408 29 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 29 A C -1.094 176.507 177.584 0.028 0.000 1.040 29 A CA -0.491 51.562 52.037 0.026 0.000 0.707 29 A CB 1.882 20.959 19.000 0.129 0.000 1.235 29 A HN -0.043 nan 8.150 nan 0.000 0.418 30 V N 3.298 123.264 119.914 0.086 0.000 2.525 30 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 30 V C -0.989 175.204 176.094 0.166 0.000 1.034 30 V CA -0.381 61.931 62.300 0.020 0.000 0.863 30 V CB 0.795 32.613 31.823 -0.008 0.000 0.999 30 V HN 1.010 nan 8.190 nan 0.000 0.423 31 F N 4.154 124.112 119.950 0.012 0.000 2.668 31 F HA 0.909 5.436 4.527 0.000 0.000 0.309 31 F C -3.084 172.712 175.800 -0.006 0.000 1.117 31 F CA -2.898 55.109 58.000 0.011 0.000 0.951 31 F CB 1.649 40.669 39.000 0.034 0.000 1.323 31 F HN 0.263 nan 8.300 nan 0.000 0.451 32 P HA 0.137 nan 4.420 nan 0.000 0.276 32 P C -0.614 176.701 177.300 0.025 0.000 1.230 32 P CA -0.238 62.881 63.100 0.031 0.000 0.776 32 P CB 1.376 33.099 31.700 0.039 0.000 0.888 33 S N 3.480 119.145 115.700 -0.058 0.000 4.183 33 S HA 0.275 4.745 4.470 -0.000 0.000 0.195 33 S C 0.511 175.037 174.600 -0.123 0.000 1.421 33 S CA -0.139 58.012 58.200 -0.082 0.000 0.920 33 S CB -1.195 61.944 63.200 -0.102 0.000 1.525 33 S HN 0.355 nan 8.310 nan 0.000 0.447 34 I N 1.363 121.846 120.570 -0.146 0.000 2.582 34 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 34 I C -0.778 175.214 176.117 -0.209 0.000 1.066 34 I CA -0.878 60.242 61.300 -0.301 0.000 1.053 34 I CB 2.247 40.044 38.000 -0.339 0.000 1.241 34 I HN 0.045 nan 8.210 nan 0.000 0.421 35 V N 4.215 123.994 119.914 -0.225 0.000 2.540 35 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 35 V C 0.274 176.304 176.094 -0.106 0.000 1.035 35 V CA -0.493 61.727 62.300 -0.133 0.000 0.873 35 V CB 1.718 33.479 31.823 -0.105 0.000 0.992 35 V HN 0.884 nan 8.190 nan 0.000 0.428 36 G N 3.475 112.257 108.800 -0.030 0.000 2.452 36 G HA2 0.772 4.732 3.960 -0.000 0.000 0.324 36 G HA3 0.772 4.732 3.960 -0.000 0.000 0.324 36 G C -1.036 173.910 174.900 0.076 0.000 1.214 36 G CA -0.728 44.384 45.100 0.021 0.000 0.947 36 G HN 0.627 nan 8.290 nan 0.000 0.478 37 R N 2.002 122.537 120.500 0.058 0.000 2.604 37 R HA 0.470 4.810 4.340 -0.000 0.000 0.281 37 R C -2.703 173.634 176.300 0.061 0.000 1.020 37 R CA -1.760 54.373 56.100 0.055 0.000 0.899 37 R CB 2.609 32.918 30.300 0.016 0.000 1.205 37 R HN 0.288 nan 8.270 nan 0.000 0.450 38 P HA -0.093 nan 4.420 nan 0.000 0.263 38 P C -0.598 176.723 177.300 0.035 0.000 1.168 38 P CA 0.575 63.710 63.100 0.058 0.000 0.759 38 P CB 0.453 32.183 31.700 0.050 0.000 0.782 52 S N -0.641 114.848 115.700 -0.353 0.000 2.562 52 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 52 S C -2.263 172.061 174.600 -0.460 0.000 1.160 52 S CA -0.500 57.536 58.200 -0.272 0.000 0.933 52 S CB 0.762 63.870 63.200 -0.154 0.000 1.100 52 S HN 0.169 nan 8.310 nan 0.000 0.468 53 Y N 2.152 122.423 120.300 -0.050 0.000 2.446 53 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 53 Y C -0.152 175.670 175.900 -0.131 0.000 0.984 53 Y CA -0.895 57.163 58.100 -0.072 0.000 1.058 53 Y CB 1.982 40.404 38.460 -0.064 0.000 1.220 53 Y HN 0.392 nan 8.280 nan 0.000 0.455 54 V N 2.388 122.260 119.914 -0.071 0.000 2.604 54 V HA 0.830 4.950 4.120 -0.000 0.000 0.305 54 V C 0.448 176.296 176.094 -0.409 0.000 1.043 54 V CA -0.186 61.934 62.300 -0.300 0.000 0.888 54 V CB 0.920 32.426 31.823 -0.527 0.000 0.995 54 V HN 1.113 nan 8.190 nan 0.000 0.429 55 G N 3.787 112.455 108.800 -0.219 0.000 2.509 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 55 G C 0.523 175.403 174.900 -0.034 0.000 1.152 55 G CA 0.547 45.603 45.100 -0.072 0.000 0.951 55 G HN 0.590 nan 8.290 nan 0.000 0.559 56 D N 0.619 121.019 120.400 -0.000 0.000 2.097 56 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 56 D C 2.237 178.524 176.300 -0.023 0.000 0.989 56 D CA 1.528 55.534 54.000 0.011 0.000 0.827 56 D CB -0.269 40.552 40.800 0.035 0.000 0.966 56 D HN 0.608 nan 8.370 nan 0.000 0.456 57 E N 0.521 120.706 120.200 -0.025 0.000 2.086 57 E HA -0.221 4.128 4.350 -0.000 0.000 0.200 57 E C 2.081 178.611 176.600 -0.117 0.000 1.012 57 E CA 1.134 57.507 56.400 -0.045 0.000 0.812 57 E CB -0.051 29.676 29.700 0.046 0.000 0.743 57 E HN 0.172 nan 8.360 nan 0.000 0.453 58 A N 0.858 123.635 122.820 -0.072 0.000 1.908 58 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 58 A C 2.073 179.593 177.584 -0.106 0.000 1.181 58 A CA 1.957 53.944 52.037 -0.084 0.000 0.627 58 A CB -0.536 18.434 19.000 -0.049 0.000 0.818 58 A HN 0.199 nan 8.150 nan 0.000 0.445 59 Q N 0.793 120.546 119.800 -0.079 0.000 2.046 59 Q HA -0.136 4.203 4.340 -0.000 0.000 0.200 59 Q C 2.205 178.169 176.000 -0.059 0.000 0.975 59 Q CA 2.707 58.475 55.803 -0.058 0.000 0.836 59 Q CB -0.487 28.234 28.738 -0.029 0.000 0.896 59 Q HN 0.705 nan 8.270 nan 0.000 0.428 60 S N -0.385 115.275 115.700 -0.066 0.000 2.399 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 60 S C 1.404 175.946 174.600 -0.096 0.000 1.022 60 S CA 1.103 59.264 58.200 -0.065 0.000 0.983 60 S CB -0.207 62.959 63.200 -0.057 0.000 0.803 60 S HN 0.367 nan 8.310 nan 0.000 0.480 61 K N 1.359 121.666 120.400 -0.156 0.000 2.446 61 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 61 K C 1.753 178.261 176.600 -0.154 0.000 1.027 61 K CA -0.147 56.018 56.287 -0.203 0.000 1.166 61 K CB 0.089 32.345 32.500 -0.406 0.000 0.869 61 K HN 0.560 nan 8.250 nan 0.000 0.504 62 R N -0.164 120.276 120.500 -0.099 0.000 2.355 62 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 62 R C 1.611 177.886 176.300 -0.041 0.000 1.107 62 R CA 1.371 57.434 56.100 -0.062 0.000 1.021 62 R CB -0.452 29.826 30.300 -0.036 0.000 0.852 62 R HN 0.112 nan 8.270 nan 0.000 0.475 63 G N 2.359 111.131 108.800 -0.047 0.000 2.403 63 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 63 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 63 G C 1.467 176.352 174.900 -0.024 0.000 1.154 63 G CA 0.749 45.831 45.100 -0.029 0.000 0.784 63 G HN 0.522 nan 8.290 nan 0.000 0.538 64 I N -1.861 118.687 120.570 -0.037 0.000 3.904 64 I HA 0.504 4.674 4.170 -0.000 0.000 0.333 64 I C -0.110 176.005 176.117 -0.003 0.000 1.361 64 I CA -0.282 61.007 61.300 -0.018 0.000 1.116 64 I CB 0.126 38.114 38.000 -0.020 0.000 1.028 64 I HN -0.122 nan 8.210 nan 0.000 0.398 65 L N 0.209 121.425 121.223 -0.011 0.000 2.301 65 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 65 L C -0.330 176.545 176.870 0.008 0.000 1.016 65 L CA -0.725 54.120 54.840 0.009 0.000 0.821 65 L CB 2.240 44.298 42.059 -0.001 0.000 1.346 65 L HN -0.061 nan 8.230 nan 0.000 0.429 66 T N 2.404 116.968 114.554 0.016 0.000 2.771 66 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 66 T C -0.300 174.398 174.700 -0.004 0.000 0.982 66 T CA -0.423 61.685 62.100 0.013 0.000 0.978 66 T CB 0.831 69.710 68.868 0.018 0.000 0.930 66 T HN 0.220 nan 8.240 nan 0.000 0.447 67 L N 3.611 124.827 121.223 -0.012 0.000 2.309 67 L HA 0.610 4.950 4.340 -0.000 0.000 0.282 67 L C 0.319 177.146 176.870 -0.072 0.000 1.036 67 L CA -0.983 53.804 54.840 -0.088 0.000 0.806 67 L CB 0.945 42.920 42.059 -0.140 0.000 1.220 67 L HN 0.291 nan 8.230 nan 0.000 0.429 68 K N 2.231 122.526 120.400 -0.175 0.000 2.385 68 K HA 0.492 4.812 4.320 -0.000 0.000 0.248 68 K C -1.495 174.940 176.600 -0.276 0.000 0.955 68 K CA -0.736 55.504 56.287 -0.078 0.000 0.816 68 K CB 2.402 34.884 32.500 -0.031 0.000 1.250 68 K HN 0.258 nan 8.250 nan 0.000 0.434 69 Y N 1.099 121.352 120.300 -0.078 0.000 2.575 69 Y HA 0.258 4.808 4.550 0.000 0.000 0.326 69 Y C -1.669 174.151 175.900 -0.133 0.000 0.979 69 Y CA -2.475 55.563 58.100 -0.102 0.000 1.286 69 Y CB 0.949 39.347 38.460 -0.104 0.000 1.093 69 Y HN 0.418 nan 8.280 nan 0.000 0.501 70 P HA -0.048 nan 4.420 nan 0.000 0.223 70 P C -0.126 177.059 177.300 -0.192 0.000 1.151 70 P CA 1.312 64.319 63.100 -0.154 0.000 0.787 70 P CB 0.572 32.137 31.700 -0.224 0.000 0.788 71 I N 0.245 120.729 120.570 -0.143 0.000 2.330 71 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 71 I C 0.146 176.189 176.117 -0.123 0.000 1.001 71 I CA -0.498 60.713 61.300 -0.149 0.000 1.193 71 I CB 1.461 39.377 38.000 -0.140 0.000 1.345 71 I HN -0.235 nan 8.210 nan 0.000 0.461 72 E N 5.718 125.836 120.200 -0.137 0.000 2.165 72 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 72 E C -0.609 175.900 176.600 -0.152 0.000 0.889 72 E CA -0.725 55.541 56.400 -0.223 0.000 0.756 72 E CB 0.877 30.465 29.700 -0.187 0.000 1.131 72 E HN 0.533 nan 8.360 nan 0.000 0.411 73 H N 2.012 121.056 119.070 -0.044 0.000 2.690 73 H HA -0.250 4.306 4.556 -0.000 0.000 0.309 73 H C 1.053 176.385 175.328 0.006 0.000 1.138 73 H CA 1.130 57.157 56.048 -0.036 0.000 1.142 73 H CB -1.413 28.321 29.762 -0.047 0.000 1.410 73 H HN 1.092 nan 8.280 nan 0.000 0.409 74 G N -0.905 107.929 108.800 0.056 0.000 2.225 74 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 74 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 74 G C 0.199 175.121 174.900 0.038 0.000 0.988 74 G CA 0.233 45.372 45.100 0.065 0.000 0.625 74 G HN 0.406 nan 8.290 nan 0.000 0.527 75 I N 1.843 122.429 120.570 0.027 0.000 2.359 75 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 75 I C 0.953 177.011 176.117 -0.099 0.000 0.987 75 I CA -1.154 60.148 61.300 0.002 0.000 1.225 75 I CB 1.425 39.454 38.000 0.047 0.000 1.366 75 I HN -0.108 nan 8.210 nan 0.000 0.466 76 V N 6.339 126.137 119.914 -0.194 0.000 2.479 76 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 76 V C 1.397 177.205 176.094 -0.478 0.000 1.031 76 V CA 0.378 62.400 62.300 -0.464 0.000 1.038 76 V CB 0.646 31.941 31.823 -0.881 0.000 0.981 76 V HN 0.998 nan 8.190 nan 0.000 0.478 77 T N 0.012 114.326 114.554 -0.401 0.000 2.959 77 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 77 T C 0.536 175.083 174.700 -0.254 0.000 1.003 77 T CA -0.076 61.875 62.100 -0.248 0.000 0.950 77 T CB 0.065 68.866 68.868 -0.112 0.000 1.090 77 T HN 0.492 nan 8.240 nan 0.000 0.503 78 N N -0.242 118.239 118.700 -0.366 0.000 2.576 78 N HA 0.282 5.022 4.740 -0.000 0.000 0.269 78 N C -0.704 174.665 175.510 -0.235 0.000 1.058 78 N CA -0.950 51.980 53.050 -0.200 0.000 0.860 78 N CB 0.799 39.220 38.487 -0.109 0.000 1.249 78 N HN 0.254 nan 8.380 nan 0.000 0.525 79 W N 1.611 122.917 121.300 0.009 0.000 2.476 79 W HA 0.085 4.745 4.660 -0.000 0.000 0.281 79 W C 1.464 178.000 176.519 0.028 0.000 1.230 79 W CA 0.059 57.418 57.345 0.022 0.000 1.287 79 W CB 0.364 29.862 29.460 0.064 0.000 1.108 79 W HN 0.456 nan 8.180 nan 0.000 0.567 80 D N 0.543 121.073 120.400 0.216 0.000 2.104 80 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 80 D C 1.366 177.712 176.300 0.076 0.000 0.994 80 D CA 1.711 55.791 54.000 0.133 0.000 0.830 80 D CB -0.515 40.337 40.800 0.086 0.000 0.959 80 D HN 0.134 nan 8.370 nan 0.000 0.452 81 D N -0.338 120.069 120.400 0.012 0.000 2.183 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 81 D C 1.947 178.187 176.300 -0.100 0.000 0.969 81 D CA 0.315 54.289 54.000 -0.044 0.000 0.842 81 D CB -0.196 40.559 40.800 -0.076 0.000 0.957 81 D HN 0.079 nan 8.370 nan 0.000 0.484 82 M N 0.808 120.306 119.600 -0.170 0.000 2.159 82 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 82 M C 1.810 177.931 176.300 -0.298 0.000 1.063 82 M CA 1.464 56.529 55.300 -0.392 0.000 1.110 82 M CB -0.152 32.118 32.600 -0.549 0.000 1.374 82 M HN -0.063 nan 8.290 nan 0.000 0.411 83 E N -0.314 119.944 120.200 0.097 0.000 2.077 83 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 83 E C 1.823 178.663 176.600 0.400 0.000 0.989 83 E CA 1.319 57.978 56.400 0.430 0.000 0.800 83 E CB 0.004 29.939 29.700 0.391 0.000 0.746 83 E HN 0.536 nan 8.360 nan 0.000 0.452 84 K N 0.165 120.683 120.400 0.197 0.000 2.097 84 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 84 K C 2.211 178.921 176.600 0.184 0.000 1.049 84 K CA 1.190 57.579 56.287 0.171 0.000 0.933 84 K CB -0.126 32.408 32.500 0.056 0.000 0.717 84 K HN 0.250 nan 8.250 nan 0.000 0.442 85 I N -0.251 120.354 120.570 0.057 0.000 2.252 85 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 85 I C 2.135 178.338 176.117 0.145 0.000 1.102 85 I CA 1.003 62.333 61.300 0.050 0.000 1.385 85 I CB -0.229 37.703 38.000 -0.113 0.000 1.064 85 I HN 0.294 nan 8.210 nan 0.000 0.414 86 W N 0.523 121.851 121.300 0.047 0.000 2.363 86 W HA -0.203 4.457 4.660 -0.000 0.000 0.296 86 W C 2.686 179.012 176.519 -0.323 0.000 1.212 86 W CA 1.566 58.744 57.345 -0.279 0.000 1.260 86 W CB -1.302 28.013 29.460 -0.241 0.000 1.131 86 W HN 0.335 nan 8.180 nan 0.000 0.530 87 H N -1.450 117.818 119.070 0.330 0.000 2.353 87 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 87 H C 2.254 177.790 175.328 0.346 0.000 1.090 87 H CA 2.636 58.978 56.048 0.490 0.000 1.327 87 H CB -0.443 29.629 29.762 0.516 0.000 1.383 87 H HN 0.116 nan 8.280 nan 0.000 0.508 88 H N -0.797 118.399 119.070 0.210 0.000 2.353 88 H HA -0.100 4.456 4.556 0.000 0.000 0.300 88 H C 2.029 177.296 175.328 -0.101 0.000 1.090 88 H CA 2.261 58.327 56.048 0.030 0.000 1.327 88 H CB -0.231 29.504 29.762 -0.046 0.000 1.383 88 H HN 0.357 nan 8.280 nan 0.000 0.508 89 T N 0.202 114.721 114.554 -0.059 0.000 2.708 89 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 89 T C 1.529 176.076 174.700 -0.254 0.000 1.037 89 T CA 1.592 63.602 62.100 -0.151 0.000 1.146 89 T CB -0.382 68.407 68.868 -0.131 0.000 0.865 89 T HN 0.193 nan 8.240 nan 0.000 0.435 90 F N -0.026 119.825 119.950 -0.166 0.000 2.098 90 F HA 0.133 4.659 4.527 -0.000 0.000 0.294 90 F C 2.144 177.708 175.800 -0.393 0.000 1.107 90 F CA 0.351 58.139 58.000 -0.353 0.000 1.234 90 F CB -1.102 37.580 39.000 -0.531 0.000 1.002 90 F HN 0.168 nan 8.300 nan 0.000 0.472 91 Y N -0.357 119.891 120.300 -0.086 0.000 2.314 91 Y HA -0.015 4.534 4.550 -0.000 0.000 0.294 91 Y C 1.932 177.739 175.900 -0.155 0.000 1.119 91 Y CA 1.310 59.326 58.100 -0.140 0.000 1.179 91 Y CB -0.677 37.621 38.460 -0.270 0.000 1.025 91 Y HN 0.080 nan 8.280 nan 0.000 0.541 92 N N -1.289 117.331 118.700 -0.133 0.000 2.454 92 N HA -0.049 4.691 4.740 -0.000 0.000 0.177 92 N C 1.428 176.761 175.510 -0.294 0.000 1.049 92 N CA 0.404 53.306 53.050 -0.246 0.000 0.887 92 N CB 0.319 38.550 38.487 -0.427 0.000 1.095 92 N HN 0.146 nan 8.380 nan 0.000 0.446 93 E N 0.868 120.854 120.200 -0.356 0.000 2.065 93 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 93 E C 1.838 178.381 176.600 -0.097 0.000 0.960 93 E CA 0.554 56.807 56.400 -0.245 0.000 0.824 93 E CB 0.104 29.643 29.700 -0.267 0.000 0.793 93 E HN 0.282 nan 8.360 nan 0.000 0.459 94 L N 0.313 121.485 121.223 -0.085 0.000 2.375 94 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 94 L C 0.119 177.003 176.870 0.022 0.000 1.108 94 L CA 0.060 54.885 54.840 -0.025 0.000 0.830 94 L CB 0.066 42.045 42.059 -0.134 0.000 0.959 94 L HN 0.006 nan 8.230 nan 0.000 0.457 95 R N 0.644 121.127 120.500 -0.029 0.000 3.144 95 R HA -0.112 4.228 4.340 -0.000 0.000 0.255 95 R C -0.757 175.540 176.300 -0.006 0.000 0.949 95 R CA 0.688 56.783 56.100 -0.009 0.000 0.649 95 R CB -2.379 27.933 30.300 0.020 0.000 1.229 95 R HN 0.320 nan 8.270 nan 0.000 0.440 96 V N -3.628 116.231 119.914 -0.091 0.000 3.130 96 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 96 V C -0.140 175.807 176.094 -0.245 0.000 1.158 96 V CA -0.705 61.540 62.300 -0.092 0.000 1.029 96 V CB 2.660 34.396 31.823 -0.146 0.000 1.057 96 V HN 0.367 nan 8.190 nan 0.000 0.436 97 A N 2.151 124.899 122.820 -0.119 0.000 2.249 97 A HA 0.827 5.147 4.320 -0.000 0.000 0.314 97 A C -1.723 175.742 177.584 -0.199 0.000 1.290 97 A CA -1.702 50.218 52.037 -0.195 0.000 0.893 97 A CB 0.942 19.910 19.000 -0.053 0.000 1.165 97 A HN 0.765 nan 8.150 nan 0.000 0.530 98 P HA -0.194 nan 4.420 nan 0.000 0.218 98 P C 1.206 178.330 177.300 -0.294 0.000 1.148 98 P CA 1.352 64.094 63.100 -0.596 0.000 0.822 98 P CB 0.216 31.409 31.700 -0.846 0.000 0.784 99 E N 0.590 120.692 120.200 -0.162 0.000 2.472 99 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 99 E C 0.968 177.485 176.600 -0.139 0.000 1.046 99 E CA 1.028 57.364 56.400 -0.106 0.000 0.871 99 E CB -0.647 29.029 29.700 -0.039 0.000 0.806 99 E HN 0.403 nan 8.360 nan 0.000 0.533 100 E N -0.050 120.037 120.200 -0.189 0.000 2.476 100 E HA 0.093 4.443 4.350 -0.000 0.000 0.199 100 E C -0.065 176.189 176.600 -0.576 0.000 1.021 100 E CA 0.109 56.295 56.400 -0.357 0.000 0.907 100 E CB 0.311 29.764 29.700 -0.412 0.000 0.974 100 E HN 0.329 nan 8.360 nan 0.000 0.489 101 H N 0.219 119.169 119.070 -0.201 0.000 2.771 101 H HA 0.281 4.837 4.556 -0.000 0.000 0.361 101 H C -2.602 172.542 175.328 -0.307 0.000 1.108 101 H CA -2.351 53.565 56.048 -0.219 0.000 1.201 101 H CB 1.761 31.411 29.762 -0.185 0.000 1.681 101 H HN -0.089 nan 8.280 nan 0.000 0.534 102 P HA 0.065 nan 4.420 nan 0.000 0.271 102 P C -0.504 176.589 177.300 -0.345 0.000 1.218 102 P CA -0.329 62.421 63.100 -0.583 0.000 0.780 102 P CB 0.899 31.805 31.700 -1.323 0.000 0.901 103 V N 3.931 123.733 119.914 -0.187 0.000 2.482 103 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 103 V C -0.220 176.048 176.094 0.290 0.000 1.026 103 V CA -0.727 61.589 62.300 0.027 0.000 0.856 103 V CB 1.847 33.623 31.823 -0.078 0.000 1.001 103 V HN 0.477 nan 8.190 nan 0.000 0.424 104 L N 6.831 128.257 121.223 0.338 0.000 2.265 104 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 104 L C -0.805 176.139 176.870 0.123 0.000 1.058 104 L CA 0.204 55.214 54.840 0.282 0.000 0.809 104 L CB 0.996 43.146 42.059 0.152 0.000 1.179 104 L HN 0.575 nan 8.230 nan 0.000 0.429 105 L N 3.857 125.153 121.223 0.121 0.000 2.313 105 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 105 L C 0.459 177.392 176.870 0.105 0.000 1.010 105 L CA -0.648 54.249 54.840 0.095 0.000 0.814 105 L CB 2.163 44.263 42.059 0.069 0.000 1.304 105 L HN 0.635 nan 8.230 nan 0.000 0.441 106 T N -1.677 112.946 114.554 0.114 0.000 2.912 106 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 106 T C -0.742 174.019 174.700 0.102 0.000 1.030 106 T CA -0.718 61.434 62.100 0.085 0.000 1.020 106 T CB 2.040 70.943 68.868 0.059 0.000 1.056 106 T HN 0.764 nan 8.240 nan 0.000 0.480 107 E N 1.099 121.339 120.200 0.066 0.000 2.393 107 E HA 0.672 5.022 4.350 -0.000 0.000 0.273 107 E C -0.643 175.967 176.600 0.017 0.000 0.918 107 E CA -1.606 54.834 56.400 0.066 0.000 0.773 107 E CB 1.767 31.516 29.700 0.081 0.000 1.275 107 E HN 0.871 nan 8.360 nan 0.000 0.451 108 A N 2.134 124.962 122.820 0.013 0.000 2.425 108 A HA 0.389 4.709 4.320 -0.000 0.000 0.242 108 A C -2.190 175.318 177.584 -0.127 0.000 1.077 108 A CA -1.042 50.966 52.037 -0.049 0.000 0.781 108 A CB -0.536 18.471 19.000 0.011 0.000 1.020 108 A HN 0.501 nan 8.150 nan 0.000 0.494 109 P HA 0.193 nan 4.420 nan 0.000 0.267 109 P C 0.113 177.297 177.300 -0.193 0.000 1.200 109 P CA 0.258 63.178 63.100 -0.299 0.000 0.772 109 P CB 0.150 31.532 31.700 -0.530 0.000 0.855 110 L N -1.623 119.546 121.223 -0.089 0.000 3.839 110 L HA -0.283 4.057 4.340 -0.000 0.000 0.416 110 L C 0.498 177.378 176.870 0.018 0.000 1.195 110 L CA -0.030 54.797 54.840 -0.021 0.000 0.946 110 L CB -1.945 40.110 42.059 -0.007 0.000 1.891 110 L HN 0.508 nan 8.230 nan 0.000 0.963 111 N N 1.686 120.402 118.700 0.026 0.000 2.411 111 N HA 0.182 4.921 4.740 -0.000 0.000 0.261 111 N C -2.034 173.533 175.510 0.095 0.000 1.248 111 N CA -0.877 52.217 53.050 0.073 0.000 0.885 111 N CB 0.624 39.163 38.487 0.087 0.000 1.062 111 N HN -0.005 nan 8.380 nan 0.000 0.471 112 P HA -0.002 nan 4.420 nan 0.000 0.264 112 P C 0.461 177.847 177.300 0.143 0.000 1.183 112 P CA 0.049 63.216 63.100 0.111 0.000 0.763 112 P CB 0.550 32.323 31.700 0.121 0.000 0.807 113 K N 2.470 122.944 120.400 0.123 0.000 2.089 113 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 113 K C 1.911 178.652 176.600 0.236 0.000 1.048 113 K CA 2.044 58.445 56.287 0.191 0.000 0.926 113 K CB -0.564 31.950 32.500 0.024 0.000 0.714 113 K HN 0.503 nan 8.250 nan 0.000 0.448 114 A N 1.737 124.652 122.820 0.158 0.000 1.940 114 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 114 A C 1.785 179.449 177.584 0.134 0.000 1.176 114 A CA 1.647 53.763 52.037 0.131 0.000 0.631 114 A CB -0.567 18.494 19.000 0.102 0.000 0.814 114 A HN 0.364 nan 8.150 nan 0.000 0.446 115 N N -0.677 118.154 118.700 0.218 0.000 2.142 115 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 115 N C 1.942 177.621 175.510 0.282 0.000 1.023 115 N CA 1.183 54.444 53.050 0.351 0.000 0.852 115 N CB -0.192 38.547 38.487 0.421 0.000 0.998 115 N HN 0.505 nan 8.380 nan 0.000 0.424 116 R N 1.376 122.005 120.500 0.215 0.000 2.091 116 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 116 R C 1.886 178.230 176.300 0.074 0.000 1.136 116 R CA 1.120 57.310 56.100 0.149 0.000 0.959 116 R CB -0.274 30.098 30.300 0.119 0.000 0.856 116 R HN 0.421 nan 8.270 nan 0.000 0.437 117 E N 0.718 120.950 120.200 0.055 0.000 2.072 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 117 E C 1.967 178.563 176.600 -0.006 0.000 0.985 117 E CA 1.010 57.422 56.400 0.019 0.000 0.801 117 E CB -0.001 29.732 29.700 0.056 0.000 0.750 117 E HN 0.073 nan 8.360 nan 0.000 0.452 118 K N 1.531 121.862 120.400 -0.115 0.000 2.025 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 118 K C 2.163 178.660 176.600 -0.170 0.000 1.049 118 K CA 1.328 57.420 56.287 -0.325 0.000 0.933 118 K CB -0.254 31.694 32.500 -0.920 0.000 0.714 118 K HN 0.117 nan 8.250 nan 0.000 0.438 119 M N -0.213 119.402 119.600 0.026 0.000 2.108 119 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 119 M C 1.392 177.742 176.300 0.083 0.000 1.066 119 M CA 2.212 57.682 55.300 0.284 0.000 1.107 119 M CB -0.478 32.412 32.600 0.482 0.000 1.356 119 M HN 0.088 nan 8.290 nan 0.000 0.406 120 T N 0.546 115.130 114.554 0.050 0.000 2.746 120 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 120 T C 1.747 176.455 174.700 0.012 0.000 1.039 120 T CA 1.893 64.009 62.100 0.028 0.000 1.142 120 T CB -0.356 68.578 68.868 0.110 0.000 0.866 120 T HN 0.594 nan 8.240 nan 0.000 0.444 121 Q N 0.296 120.139 119.800 0.071 0.000 2.061 121 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 121 Q C 2.304 178.325 176.000 0.035 0.000 0.984 121 Q CA 1.431 57.291 55.803 0.096 0.000 0.846 121 Q CB -0.277 28.526 28.738 0.108 0.000 0.902 121 Q HN 0.537 nan 8.270 nan 0.000 0.421 122 I N 0.147 120.753 120.570 0.060 0.000 2.252 122 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 122 I C 2.400 178.587 176.117 0.117 0.000 1.102 122 I CA 0.627 62.002 61.300 0.126 0.000 1.385 122 I CB -0.228 37.974 38.000 0.336 0.000 1.064 122 I HN 0.337 nan 8.210 nan 0.000 0.414 123 M N -0.096 119.495 119.600 -0.014 0.000 2.080 123 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 123 M C 2.366 178.542 176.300 -0.207 0.000 1.068 123 M CA 2.114 57.334 55.300 -0.133 0.000 1.109 123 M CB -1.074 31.255 32.600 -0.451 0.000 1.342 123 M HN 0.141 nan 8.290 nan 0.000 0.405 124 F N 0.296 120.116 119.950 -0.217 0.000 2.187 124 F HA -0.063 4.463 4.527 -0.000 0.000 0.295 124 F C 2.410 178.110 175.800 -0.167 0.000 1.091 124 F CA 1.071 58.882 58.000 -0.316 0.000 1.308 124 F CB -0.516 37.963 39.000 -0.869 0.000 1.030 124 F HN 0.262 nan 8.300 nan 0.000 0.487 125 E N -1.212 119.022 120.200 0.056 0.000 2.276 125 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 125 E C 1.813 178.409 176.600 -0.006 0.000 0.983 125 E CA 1.195 57.637 56.400 0.071 0.000 0.861 125 E CB 0.026 29.792 29.700 0.110 0.000 0.817 125 E HN 0.250 nan 8.360 nan 0.000 0.485 126 T N -0.209 114.292 114.554 -0.089 0.000 3.010 126 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 126 T C 0.973 175.441 174.700 -0.386 0.000 1.047 126 T CA 0.536 62.456 62.100 -0.301 0.000 1.140 126 T CB 0.054 68.615 68.868 -0.511 0.000 0.885 126 T HN 0.037 nan 8.240 nan 0.000 0.464 127 F N 0.973 120.955 119.950 0.054 0.000 2.720 127 F HA 0.374 4.901 4.527 -0.000 0.000 0.301 127 F C 0.707 176.466 175.800 -0.068 0.000 1.103 127 F CA -0.825 57.180 58.000 0.009 0.000 1.291 127 F CB -0.598 38.381 39.000 -0.035 0.000 1.086 127 F HN 0.004 nan 8.300 nan 0.000 0.592 128 N N 0.349 119.102 118.700 0.088 0.000 2.735 128 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 128 N C -0.191 175.331 175.510 0.019 0.000 1.083 128 N CA 0.805 53.898 53.050 0.071 0.000 0.703 128 N CB -1.394 37.131 38.487 0.063 0.000 1.005 128 N HN 0.327 nan 8.380 nan 0.000 0.550 129 T N -2.285 112.222 114.554 -0.080 0.000 2.902 129 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 129 T C -0.952 173.734 174.700 -0.023 0.000 1.012 129 T CA -1.177 60.813 62.100 -0.183 0.000 1.151 129 T CB 1.384 70.018 68.868 -0.390 0.000 0.946 129 T HN -0.037 nan 8.240 nan 0.000 0.542 130 P HA 0.144 nan 4.420 nan 0.000 0.223 130 P C 0.228 177.593 177.300 0.108 0.000 1.151 130 P CA 0.672 63.790 63.100 0.030 0.000 0.787 130 P CB 0.115 31.768 31.700 -0.077 0.000 0.788 131 A N -0.725 122.089 122.820 -0.011 0.000 2.604 131 A HA 0.764 5.084 4.320 -0.000 0.000 0.295 131 A C -0.909 176.637 177.584 -0.063 0.000 1.067 131 A CA -0.566 51.492 52.037 0.034 0.000 0.683 131 A CB 1.249 20.110 19.000 -0.231 0.000 1.281 131 A HN 0.090 nan 8.150 nan 0.000 0.407 132 M N 0.111 119.844 119.600 0.223 0.000 2.773 132 M HA 0.885 5.365 4.480 -0.000 0.000 0.270 132 M C -1.435 175.211 176.300 0.576 0.000 1.238 132 M CA -0.520 54.943 55.300 0.272 0.000 0.832 132 M CB 1.350 33.830 32.600 -0.200 0.000 1.672 132 M HN 1.131 nan 8.290 nan 0.000 0.480 133 Y N -0.247 120.257 120.300 0.340 0.000 2.624 133 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 133 Y C -2.187 173.795 175.900 0.137 0.000 1.155 133 Y CA -0.880 57.358 58.100 0.230 0.000 1.046 133 Y CB 2.001 40.575 38.460 0.191 0.000 1.316 133 Y HN 0.969 nan 8.280 nan 0.000 0.457 134 V N 3.997 123.854 119.914 -0.095 0.000 2.623 134 V HA 0.963 5.083 4.120 -0.000 0.000 0.304 134 V C -1.554 174.548 176.094 0.014 0.000 1.054 134 V CA 0.114 62.424 62.300 0.017 0.000 0.882 134 V CB 1.047 32.865 31.823 -0.008 0.000 1.002 134 V HN 1.102 nan 8.190 nan 0.000 0.424 135 A N 6.527 129.425 122.820 0.129 0.000 2.380 135 A HA 0.857 5.177 4.320 -0.000 0.000 0.315 135 A C -0.502 177.093 177.584 0.019 0.000 1.101 135 A CA -0.914 51.186 52.037 0.106 0.000 0.771 135 A CB 1.334 20.421 19.000 0.145 0.000 1.287 135 A HN 0.916 nan 8.150 nan 0.000 0.436 136 I N 1.939 122.494 120.570 -0.025 0.000 2.533 136 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 136 I C 1.423 177.488 176.117 -0.085 0.000 1.109 136 I CA 0.088 61.353 61.300 -0.059 0.000 1.412 136 I CB 0.883 38.834 38.000 -0.082 0.000 1.396 136 I HN 0.900 nan 8.210 nan 0.000 0.543 137 Q N 4.756 124.518 119.800 -0.062 0.000 2.062 137 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 137 Q C 2.281 178.230 176.000 -0.084 0.000 0.996 137 Q CA 2.400 58.171 55.803 -0.052 0.000 0.859 137 Q CB -0.200 28.527 28.738 -0.019 0.000 0.920 137 Q HN 0.913 nan 8.270 nan 0.000 0.415 138 A N 0.038 122.799 122.820 -0.098 0.000 1.972 138 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 138 A C 2.307 179.791 177.584 -0.166 0.000 1.169 138 A CA 1.369 53.345 52.037 -0.103 0.000 0.635 138 A CB -0.548 18.398 19.000 -0.091 0.000 0.810 138 A HN 0.234 nan 8.150 nan 0.000 0.446 139 V N 0.109 119.880 119.914 -0.238 0.000 2.427 139 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 139 V C 2.513 178.191 176.094 -0.693 0.000 1.051 139 V CA 1.703 63.736 62.300 -0.445 0.000 1.048 139 V CB -0.740 30.823 31.823 -0.434 0.000 0.666 139 V HN 0.568 nan 8.190 nan 0.000 0.456 140 L N -0.282 120.682 121.223 -0.431 0.000 2.046 140 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 140 L C 2.655 179.440 176.870 -0.142 0.000 1.077 140 L CA 1.648 56.319 54.840 -0.281 0.000 0.747 140 L CB -0.711 41.265 42.059 -0.139 0.000 0.896 140 L HN 0.295 nan 8.230 nan 0.000 0.432 141 S N 0.087 115.721 115.700 -0.111 0.000 2.368 141 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 141 S C 1.874 176.455 174.600 -0.031 0.000 1.030 141 S CA 1.310 59.486 58.200 -0.040 0.000 0.999 141 S CB -0.319 62.864 63.200 -0.028 0.000 0.844 141 S HN 0.245 nan 8.310 nan 0.000 0.459 142 L N 0.707 121.876 121.223 -0.089 0.000 2.083 142 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 142 L C 1.953 178.873 176.870 0.083 0.000 1.083 142 L CA 1.736 56.555 54.840 -0.035 0.000 0.752 142 L CB -0.698 41.311 42.059 -0.084 0.000 0.899 142 L HN 0.250 nan 8.230 nan 0.000 0.433 143 Y N -0.084 120.183 120.300 -0.054 0.000 2.145 143 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 143 Y C 2.642 178.509 175.900 -0.055 0.000 1.145 143 Y CA 0.689 58.747 58.100 -0.070 0.000 1.148 143 Y CB -1.574 36.825 38.460 -0.102 0.000 0.981 143 Y HN 0.299 nan 8.280 nan 0.000 0.507 144 A N -0.405 122.491 122.820 0.127 0.000 2.076 144 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 144 A C 2.290 179.908 177.584 0.056 0.000 1.160 144 A CA 1.853 53.933 52.037 0.071 0.000 0.653 144 A CB -0.878 18.162 19.000 0.066 0.000 0.801 144 A HN 0.434 nan 8.150 nan 0.000 0.455 145 S N -1.621 114.113 115.700 0.056 0.000 2.605 145 S HA 0.386 4.856 4.470 -0.000 0.000 0.217 145 S C 1.226 175.847 174.600 0.035 0.000 0.958 145 S CA 0.972 59.197 58.200 0.042 0.000 0.919 145 S CB -0.527 62.696 63.200 0.038 0.000 0.780 145 S HN 1.931 nan 8.310 nan 0.000 0.507 146 G N 1.133 109.955 108.800 0.036 0.000 2.176 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 146 G C -0.058 174.849 174.900 0.011 0.000 1.024 146 G CA 0.078 45.185 45.100 0.011 0.000 0.755 146 G HN 0.641 nan 8.290 nan 0.000 0.507 147 R N -1.230 119.295 120.500 0.042 0.000 2.803 147 R HA 0.710 5.050 4.340 -0.000 0.000 0.276 147 R C 1.176 177.524 176.300 0.080 0.000 0.978 147 R CA -0.126 55.994 56.100 0.034 0.000 0.939 147 R CB 1.333 31.651 30.300 0.030 0.000 1.179 147 R HN 0.292 nan 8.270 nan 0.000 0.472 148 T N -3.495 111.073 114.554 0.024 0.000 3.043 148 T HA 0.168 4.518 4.350 -0.000 0.000 0.272 148 T C 0.231 174.907 174.700 -0.040 0.000 0.990 148 T CA -0.073 62.053 62.100 0.043 0.000 0.897 148 T CB 0.551 69.394 68.868 -0.042 0.000 1.111 148 T HN 0.404 nan 8.240 nan 0.000 0.529 149 T N 1.171 115.691 114.554 -0.057 0.000 2.881 149 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 149 T C -0.118 174.581 174.700 -0.001 0.000 1.000 149 T CA -0.267 61.795 62.100 -0.064 0.000 0.978 149 T CB 1.617 70.390 68.868 -0.159 0.000 0.997 149 T HN 0.710 nan 8.240 nan 0.000 0.443 150 G N 1.546 110.361 108.800 0.023 0.000 2.324 150 G HA2 0.442 4.402 3.960 -0.000 0.000 0.293 150 G HA3 0.442 4.402 3.960 -0.000 0.000 0.293 150 G C -2.163 172.742 174.900 0.008 0.000 1.297 150 G CA -0.836 44.278 45.100 0.023 0.000 0.853 150 G HN 0.839 nan 8.290 nan 0.000 0.535 151 I N 0.519 121.087 120.570 -0.004 0.000 2.406 151 I HA 0.668 4.838 4.170 -0.000 0.000 0.290 151 I C -0.711 175.398 176.117 -0.013 0.000 0.999 151 I CA -1.069 60.218 61.300 -0.022 0.000 1.124 151 I CB 1.660 39.632 38.000 -0.048 0.000 1.289 151 I HN 0.333 nan 8.210 nan 0.000 0.441 152 V N 7.935 127.837 119.914 -0.020 0.000 2.398 152 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 152 V C -0.312 175.779 176.094 -0.004 0.000 1.026 152 V CA -0.671 61.621 62.300 -0.013 0.000 0.868 152 V CB 1.558 33.363 31.823 -0.030 0.000 0.982 152 V HN 0.551 nan 8.190 nan 0.000 0.443 153 L N 4.726 125.953 121.223 0.006 0.000 2.262 153 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 153 L C -0.535 176.341 176.870 0.010 0.000 1.035 153 L CA 0.293 55.137 54.840 0.007 0.000 0.820 153 L CB 1.132 43.194 42.059 0.005 0.000 1.204 153 L HN 0.648 nan 8.230 nan 0.000 0.424 154 D N 3.248 123.661 120.400 0.022 0.000 2.453 154 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 154 D C -1.351 174.961 176.300 0.019 0.000 1.088 154 D CA 0.049 54.064 54.000 0.025 0.000 0.854 154 D CB 1.503 42.329 40.800 0.042 0.000 1.076 154 D HN 0.466 nan 8.370 nan 0.000 0.533 155 S N 2.485 118.184 115.700 -0.001 0.000 2.596 155 S HA 0.745 5.215 4.470 -0.000 0.000 0.318 155 S C 0.243 174.834 174.600 -0.014 0.000 1.097 155 S CA -0.438 57.753 58.200 -0.015 0.000 1.080 155 S CB 0.918 64.103 63.200 -0.024 0.000 0.991 155 S HN 0.526 nan 8.310 nan 0.000 0.471 156 G N 2.842 111.634 108.800 -0.014 0.000 3.310 156 G HA2 0.235 4.194 3.960 -0.000 0.000 0.176 156 G HA3 0.235 4.194 3.960 -0.000 0.000 0.176 156 G C 0.205 175.091 174.900 -0.023 0.000 1.307 156 G CA -0.033 45.054 45.100 -0.022 0.000 0.935 156 G HN 0.628 nan 8.290 nan 0.000 0.628 157 D N -1.565 118.819 120.400 -0.026 0.000 2.277 157 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 157 D C 2.095 178.377 176.300 -0.029 0.000 0.970 157 D CA 1.409 55.392 54.000 -0.028 0.000 0.874 157 D CB 0.107 40.887 40.800 -0.033 0.000 0.982 157 D HN 0.372 nan 8.370 nan 0.000 0.504 158 G N -0.642 108.143 108.800 -0.025 0.000 2.833 158 G HA2 0.328 4.288 3.960 -0.000 0.000 0.214 158 G HA3 0.328 4.288 3.960 -0.000 0.000 0.214 158 G C -0.238 174.711 174.900 0.082 0.000 1.075 158 G CA 0.125 45.217 45.100 -0.013 0.000 0.799 158 G HN 0.196 nan 8.290 nan 0.000 0.541 159 V N 0.267 120.193 119.914 0.019 0.000 3.120 159 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 159 V C -1.551 174.475 176.094 -0.112 0.000 1.238 159 V CA -0.586 61.683 62.300 -0.051 0.000 1.008 159 V CB 2.421 34.206 31.823 -0.063 0.000 1.064 159 V HN 0.066 nan 8.190 nan 0.000 0.434 160 S N 3.506 119.083 115.700 -0.205 0.000 2.478 160 S HA 0.722 5.192 4.470 -0.000 0.000 0.312 160 S C -1.152 173.281 174.600 -0.278 0.000 1.094 160 S CA -0.395 57.703 58.200 -0.170 0.000 1.081 160 S CB 1.134 64.251 63.200 -0.138 0.000 1.007 160 S HN 0.854 nan 8.310 nan 0.000 0.475 161 H N 0.841 119.884 119.070 -0.046 0.000 2.569 161 H HA 0.585 5.141 4.556 -0.000 0.000 0.357 161 H C -0.011 175.285 175.328 -0.053 0.000 1.153 161 H CA -0.639 55.379 56.048 -0.049 0.000 1.193 161 H CB 1.547 31.285 29.762 -0.040 0.000 1.602 161 H HN 0.576 nan 8.280 nan 0.000 0.523 162 T N 0.225 114.825 114.554 0.077 0.000 2.770 162 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 162 T C -0.744 173.953 174.700 -0.005 0.000 0.988 162 T CA -0.855 61.253 62.100 0.014 0.000 0.957 162 T CB 0.544 69.398 68.868 -0.022 0.000 0.930 162 T HN 0.255 nan 8.240 nan 0.000 0.443 163 V N 4.909 124.808 119.914 -0.025 0.000 2.340 163 V HA 0.389 4.509 4.120 -0.000 0.000 0.277 163 V C -2.617 173.443 176.094 -0.057 0.000 1.017 163 V CA -2.063 60.206 62.300 -0.053 0.000 0.820 163 V CB 1.151 32.935 31.823 -0.066 0.000 1.028 163 V HN 0.728 nan 8.190 nan 0.000 0.436 164 P HA 0.441 nan 4.420 nan 0.000 0.276 164 P C -0.653 176.637 177.300 -0.015 0.000 1.235 164 P CA 0.160 63.227 63.100 -0.054 0.000 0.772 164 P CB 0.739 32.383 31.700 -0.095 0.000 0.871 165 I N 3.436 124.023 120.570 0.029 0.000 2.533 165 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 165 I C -1.046 175.160 176.117 0.149 0.000 1.056 165 I CA -0.809 60.530 61.300 0.064 0.000 1.057 165 I CB 2.020 40.018 38.000 -0.003 0.000 1.240 165 I HN 0.271 nan 8.210 nan 0.000 0.423 166 Y N 5.343 125.666 120.300 0.038 0.000 2.331 166 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 166 Y C -0.056 175.847 175.900 0.004 0.000 1.020 166 Y CA -0.596 57.526 58.100 0.037 0.000 1.136 166 Y CB 1.075 39.574 38.460 0.065 0.000 1.157 166 Y HN 0.632 nan 8.280 nan 0.000 0.444 167 E N 4.016 123.972 120.200 -0.406 0.000 2.360 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.238 167 E C 1.060 177.445 176.600 -0.357 0.000 1.186 167 E CA 1.363 57.545 56.400 -0.362 0.000 0.719 167 E CB -1.572 27.917 29.700 -0.352 0.000 1.236 167 E HN 1.295 nan 8.360 nan 0.000 0.386 168 G N -1.058 107.634 108.800 -0.179 0.000 2.176 168 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 168 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 168 G C -0.282 174.572 174.900 -0.076 0.000 0.979 168 G CA 0.359 45.403 45.100 -0.094 0.000 0.641 168 G HN 0.212 nan 8.290 nan 0.000 0.530 169 Y N 1.252 121.585 120.300 0.057 0.000 2.328 169 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 169 Y C 0.704 176.626 175.900 0.036 0.000 0.966 169 Y CA -1.408 56.719 58.100 0.044 0.000 1.136 169 Y CB 1.292 39.814 38.460 0.103 0.000 1.170 169 Y HN 0.484 nan 8.280 nan 0.000 0.470 170 A N 4.503 127.413 122.820 0.150 0.000 2.462 170 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 170 A C -0.361 177.259 177.584 0.061 0.000 1.076 170 A CA -0.399 51.672 52.037 0.055 0.000 0.773 170 A CB -0.040 18.953 19.000 -0.012 0.000 1.010 170 A HN 0.806 nan 8.150 nan 0.000 0.493 171 L N 4.263 125.486 121.223 0.000 0.000 2.272 171 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 171 L C -1.701 175.065 176.870 -0.173 0.000 1.045 171 L CA -1.633 53.176 54.840 -0.051 0.000 0.842 171 L CB 1.456 43.436 42.059 -0.132 0.000 1.224 171 L HN 0.535 nan 8.230 nan 0.000 0.430 172 P HA -0.168 nan 4.420 nan 0.000 0.219 172 P C 1.359 178.635 177.300 -0.040 0.000 1.150 172 P CA 1.165 64.252 63.100 -0.023 0.000 0.814 172 P CB -0.083 31.639 31.700 0.037 0.000 0.787 173 H N -0.651 118.410 119.070 -0.016 0.000 2.521 173 H HA 0.179 4.734 4.556 -0.000 0.000 0.286 173 H C 1.121 176.433 175.328 -0.027 0.000 1.034 173 H CA 1.424 57.460 56.048 -0.021 0.000 1.278 173 H CB -0.606 29.141 29.762 -0.024 0.000 1.386 173 H HN 0.083 nan 8.280 nan 0.000 0.567 174 A N 1.100 123.622 122.820 -0.496 0.000 2.431 174 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 174 A C 0.851 178.323 177.584 -0.186 0.000 1.230 174 A CA -0.523 51.315 52.037 -0.332 0.000 0.928 174 A CB 0.054 18.788 19.000 -0.444 0.000 1.006 174 A HN 0.197 nan 8.150 nan 0.000 0.520 175 I N 1.147 121.633 120.570 -0.140 0.000 2.529 175 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 175 I C -0.415 175.687 176.117 -0.024 0.000 1.082 175 I CA 0.181 61.439 61.300 -0.070 0.000 1.406 175 I CB 1.079 39.044 38.000 -0.058 0.000 1.405 175 I HN 0.143 nan 8.210 nan 0.000 0.548 176 L N 6.473 127.698 121.223 0.004 0.000 2.354 176 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 176 L C -0.273 176.620 176.870 0.039 0.000 1.005 176 L CA -0.781 54.061 54.840 0.003 0.000 0.819 176 L CB 2.120 44.156 42.059 -0.039 0.000 1.311 176 L HN 0.545 nan 8.230 nan 0.000 0.423 177 R N 2.342 122.826 120.500 -0.026 0.000 2.561 177 R HA 0.693 5.033 4.340 -0.000 0.000 0.297 177 R C -1.962 174.223 176.300 -0.193 0.000 0.969 177 R CA -0.707 55.298 56.100 -0.158 0.000 0.879 177 R CB 1.879 32.120 30.300 -0.097 0.000 1.178 177 R HN 0.469 nan 8.270 nan 0.000 0.445 178 L N 3.917 124.986 121.223 -0.257 0.000 2.404 178 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 178 L C -1.327 175.409 176.870 -0.222 0.000 0.980 178 L CA -0.311 54.405 54.840 -0.207 0.000 0.836 178 L CB 1.933 43.888 42.059 -0.174 0.000 1.238 178 L HN 0.616 nan 8.230 nan 0.000 0.408 179 D N 6.240 126.505 120.400 -0.224 0.000 2.801 179 D HA 0.269 4.909 4.640 -0.000 0.000 0.232 179 D C -0.685 175.541 176.300 -0.123 0.000 1.128 179 D CA 0.739 54.607 54.000 -0.219 0.000 1.003 179 D CB -0.005 40.537 40.800 -0.430 0.000 1.110 179 D HN 0.411 nan 8.370 nan 0.000 0.477 180 L N 0.684 121.841 121.223 -0.109 0.000 2.541 180 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 180 L C -1.058 175.764 176.870 -0.081 0.000 0.966 180 L CA -0.243 54.541 54.840 -0.093 0.000 0.871 180 L CB 1.089 43.072 42.059 -0.126 0.000 1.232 180 L HN 0.207 nan 8.230 nan 0.000 0.408 181 A N 2.739 125.532 122.820 -0.045 0.000 3.742 181 A HA 0.682 5.002 4.320 -0.000 0.000 0.282 181 A C 0.873 178.457 177.584 0.001 0.000 1.117 181 A CA 0.185 52.206 52.037 -0.026 0.000 0.624 181 A CB 0.010 18.996 19.000 -0.023 0.000 1.548 181 A HN 0.680 nan 8.150 nan 0.000 0.723 182 G N -0.252 108.556 108.800 0.013 0.000 2.440 182 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 182 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 182 G C 1.435 176.348 174.900 0.021 0.000 1.154 182 G CA 1.787 46.906 45.100 0.032 0.000 0.767 182 G HN 0.833 nan 8.290 nan 0.000 0.552 183 R N 1.119 121.617 120.500 -0.004 0.000 2.081 183 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 183 R C 2.052 178.351 176.300 -0.001 0.000 1.131 183 R CA 2.056 58.147 56.100 -0.015 0.000 0.960 183 R CB -0.662 29.608 30.300 -0.048 0.000 0.856 183 R HN 0.315 nan 8.270 nan 0.000 0.436 184 D N 0.389 120.790 120.400 0.002 0.000 2.144 184 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 184 D C 1.960 178.290 176.300 0.050 0.000 0.984 184 D CA 1.547 55.554 54.000 0.011 0.000 0.834 184 D CB -0.049 40.740 40.800 -0.018 0.000 0.955 184 D HN 0.315 nan 8.370 nan 0.000 0.465 185 L N 0.826 122.082 121.223 0.055 0.000 2.056 185 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 185 L C 2.657 179.593 176.870 0.111 0.000 1.078 185 L CA 1.022 55.926 54.840 0.107 0.000 0.749 185 L CB -0.792 41.331 42.059 0.106 0.000 0.901 185 L HN -0.006 nan 8.230 nan 0.000 0.433 186 T N -0.702 113.889 114.554 0.062 0.000 2.708 186 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 186 T C 1.474 176.187 174.700 0.021 0.000 1.037 186 T CA 1.597 63.709 62.100 0.021 0.000 1.146 186 T CB -0.246 68.620 68.868 -0.002 0.000 0.865 186 T HN 0.320 nan 8.240 nan 0.000 0.435 187 D N -0.013 120.414 120.400 0.045 0.000 2.144 187 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 187 D C 1.730 178.091 176.300 0.101 0.000 0.984 187 D CA 0.940 54.974 54.000 0.055 0.000 0.834 187 D CB -0.388 40.442 40.800 0.050 0.000 0.955 187 D HN 0.396 nan 8.370 nan 0.000 0.465 188 Y N 1.125 121.421 120.300 -0.008 0.000 2.242 188 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 188 Y C 2.092 177.988 175.900 -0.008 0.000 1.137 188 Y CA 0.712 58.811 58.100 -0.000 0.000 1.181 188 Y CB -0.412 38.055 38.460 0.011 0.000 0.989 188 Y HN -0.092 nan 8.280 nan 0.000 0.527 189 L N -0.016 121.164 121.223 -0.072 0.000 2.093 189 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 189 L C 2.198 178.978 176.870 -0.149 0.000 1.085 189 L CA 1.792 56.530 54.840 -0.170 0.000 0.755 189 L CB -0.703 41.287 42.059 -0.114 0.000 0.904 189 L HN 0.285 nan 8.230 nan 0.000 0.435 190 M N -0.789 118.758 119.600 -0.087 0.000 2.108 190 M HA -0.257 4.222 4.480 -0.000 0.000 0.261 190 M C 2.311 178.623 176.300 0.020 0.000 1.066 190 M CA 1.908 57.199 55.300 -0.016 0.000 1.107 190 M CB -0.526 32.089 32.600 0.025 0.000 1.356 190 M HN 0.213 nan 8.290 nan 0.000 0.406 191 K N 1.467 121.847 120.400 -0.033 0.000 2.001 191 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 191 K C 1.775 178.321 176.600 -0.090 0.000 1.048 191 K CA 1.763 58.027 56.287 -0.039 0.000 0.932 191 K CB -0.311 32.177 32.500 -0.021 0.000 0.715 191 K HN 0.551 nan 8.250 nan 0.000 0.437 192 I N -1.459 118.978 120.570 -0.221 0.000 2.761 192 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 192 I C 1.923 177.985 176.117 -0.093 0.000 1.198 192 I CA 0.674 61.839 61.300 -0.224 0.000 1.482 192 I CB -0.166 37.583 38.000 -0.417 0.000 1.100 192 I HN 0.014 nan 8.210 nan 0.000 0.445 193 L N 0.988 122.200 121.223 -0.018 0.000 2.156 193 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 193 L C 2.517 179.511 176.870 0.208 0.000 1.095 193 L CA 1.411 56.341 54.840 0.150 0.000 0.770 193 L CB -0.602 41.585 42.059 0.214 0.000 0.914 193 L HN 0.267 nan 8.230 nan 0.000 0.439 194 T N -1.007 113.631 114.554 0.140 0.000 2.995 194 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 194 T C 1.491 176.196 174.700 0.009 0.000 1.091 194 T CA 0.855 63.009 62.100 0.090 0.000 1.128 194 T CB -0.069 68.846 68.868 0.078 0.000 0.891 194 T HN 0.354 nan 8.240 nan 0.000 0.492 195 E N 0.464 120.656 120.200 -0.014 0.000 2.502 195 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 195 E C 2.114 178.675 176.600 -0.064 0.000 1.062 195 E CA 0.121 56.494 56.400 -0.045 0.000 0.867 195 E CB 0.141 29.806 29.700 -0.058 0.000 0.888 195 E HN 0.260 nan 8.360 nan 0.000 0.510 196 R N -0.605 119.855 120.500 -0.068 0.000 2.334 196 R HA 0.034 4.374 4.340 -0.000 0.000 0.212 196 R C 0.894 177.028 176.300 -0.276 0.000 0.897 196 R CA 0.873 56.894 56.100 -0.132 0.000 1.056 196 R CB 0.551 30.806 30.300 -0.075 0.000 1.046 196 R HN 0.226 nan 8.270 nan 0.000 0.513 197 G N -0.570 108.077 108.800 -0.254 0.000 2.296 197 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.188 197 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.188 197 G C -0.478 174.240 174.900 -0.303 0.000 1.000 197 G CA -0.375 44.540 45.100 -0.308 0.000 0.672 197 G HN 0.166 nan 8.290 nan 0.000 0.483 198 Y N 0.950 121.232 120.300 -0.031 0.000 2.326 198 Y HA 0.736 5.286 4.550 0.000 0.000 0.324 198 Y C 0.928 176.728 175.900 -0.168 0.000 1.291 198 Y CA -0.598 57.434 58.100 -0.113 0.000 1.348 198 Y CB 1.722 40.171 38.460 -0.019 0.000 1.294 198 Y HN 0.043 nan 8.280 nan 0.000 0.525 199 S N 1.816 117.399 115.700 -0.195 0.000 2.395 199 S HA 0.501 4.971 4.470 -0.000 0.000 0.207 199 S C -1.655 172.748 174.600 -0.328 0.000 1.454 199 S CA -0.542 57.553 58.200 -0.176 0.000 1.211 199 S CB -0.880 62.250 63.200 -0.117 0.000 1.093 199 S HN 0.430 nan 8.310 nan 0.000 0.472 200 F N 2.581 122.554 119.950 0.037 0.000 2.361 200 F HA 0.395 4.921 4.527 -0.000 0.000 0.364 200 F C 1.552 177.357 175.800 0.007 0.000 1.117 200 F CA -0.493 57.514 58.000 0.012 0.000 1.071 200 F CB 1.884 40.879 39.000 -0.008 0.000 1.188 200 F HN 0.557 nan 8.300 nan 0.000 0.464 201 T N -3.209 111.432 114.554 0.143 0.000 3.100 201 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 201 T C 0.735 175.476 174.700 0.069 0.000 0.893 201 T CA 0.377 62.528 62.100 0.086 0.000 0.882 201 T CB -0.170 68.726 68.868 0.046 0.000 1.266 201 T HN 0.463 nan 8.240 nan 0.000 0.528 202 T N 1.332 115.928 114.554 0.069 0.000 2.816 202 T HA 0.386 4.735 4.350 -0.000 0.000 0.282 202 T C 1.772 176.507 174.700 0.058 0.000 0.993 202 T CA 0.445 62.577 62.100 0.053 0.000 0.994 202 T CB 1.165 70.058 68.868 0.043 0.000 1.025 202 T HN 0.320 nan 8.240 nan 0.000 0.529 203 T N -1.868 112.713 114.554 0.045 0.000 2.788 203 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 203 T C 1.656 176.384 174.700 0.045 0.000 1.044 203 T CA 1.482 63.608 62.100 0.043 0.000 1.139 203 T CB -0.677 68.215 68.868 0.040 0.000 0.867 203 T HN 0.821 nan 8.240 nan 0.000 0.454 204 E N 1.250 121.477 120.200 0.046 0.000 2.110 204 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 204 E C 2.175 178.817 176.600 0.071 0.000 0.988 204 E CA 1.220 57.650 56.400 0.049 0.000 0.804 204 E CB -0.135 29.591 29.700 0.044 0.000 0.745 204 E HN 0.724 nan 8.360 nan 0.000 0.458 205 E N 0.151 120.411 120.200 0.099 0.000 2.152 205 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 205 E C 2.173 178.832 176.600 0.098 0.000 0.983 205 E CA 0.492 56.995 56.400 0.171 0.000 0.818 205 E CB -0.065 29.788 29.700 0.255 0.000 0.758 205 E HN 0.158 nan 8.360 nan 0.000 0.467 206 R N 1.110 121.645 120.500 0.058 0.000 2.105 206 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 206 R C 1.746 178.035 176.300 -0.019 0.000 1.135 206 R CA 1.269 57.375 56.100 0.010 0.000 0.967 206 R CB 0.129 30.442 30.300 0.021 0.000 0.861 206 R HN 0.045 nan 8.270 nan 0.000 0.442 207 E N 0.466 120.669 120.200 0.004 0.000 2.152 207 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 207 E C 2.030 178.619 176.600 -0.019 0.000 0.983 207 E CA 0.919 57.319 56.400 -0.000 0.000 0.818 207 E CB -0.070 29.642 29.700 0.020 0.000 0.758 207 E HN 0.472 nan 8.360 nan 0.000 0.467 208 I N 0.446 121.005 120.570 -0.018 0.000 2.202 208 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 208 I C 2.367 178.352 176.117 -0.220 0.000 1.091 208 I CA 0.731 62.004 61.300 -0.046 0.000 1.368 208 I CB -0.233 37.788 38.000 0.036 0.000 1.058 208 I HN -0.087 nan 8.210 nan 0.000 0.410 209 V N 0.993 120.721 119.914 -0.310 0.000 2.427 209 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 209 V C 2.633 178.573 176.094 -0.257 0.000 1.051 209 V CA 1.613 63.654 62.300 -0.431 0.000 1.048 209 V CB -0.860 30.686 31.823 -0.461 0.000 0.666 209 V HN 0.434 nan 8.190 nan 0.000 0.456 210 R N 0.505 120.915 120.500 -0.150 0.000 2.091 210 R HA -0.253 4.087 4.340 -0.000 0.000 0.238 210 R C 2.045 178.292 176.300 -0.088 0.000 1.136 210 R CA 2.527 58.574 56.100 -0.088 0.000 0.959 210 R CB -0.627 29.644 30.300 -0.048 0.000 0.856 210 R HN 0.591 nan 8.270 nan 0.000 0.437 211 D N 0.042 120.389 120.400 -0.088 0.000 2.097 211 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 211 D C 2.099 178.326 176.300 -0.121 0.000 0.989 211 D CA 1.537 55.507 54.000 -0.049 0.000 0.827 211 D CB -0.069 40.755 40.800 0.040 0.000 0.966 211 D HN 0.323 nan 8.370 nan 0.000 0.456 212 I N 0.328 120.694 120.570 -0.340 0.000 2.163 212 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 212 I C 2.523 178.522 176.117 -0.196 0.000 1.085 212 I CA 1.203 62.215 61.300 -0.480 0.000 1.347 212 I CB -0.375 37.201 38.000 -0.707 0.000 1.044 212 I HN 0.076 nan 8.210 nan 0.000 0.408 213 K N 1.264 121.581 120.400 -0.138 0.000 2.020 213 K HA -0.252 4.067 4.320 -0.000 0.000 0.212 213 K C 1.924 178.547 176.600 0.039 0.000 1.050 213 K CA 2.030 58.312 56.287 -0.007 0.000 0.929 213 K CB -0.107 32.403 32.500 0.016 0.000 0.714 213 K HN 0.385 nan 8.250 nan 0.000 0.443 214 E N -0.126 120.059 120.200 -0.024 0.000 2.204 214 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 214 E C 1.946 178.539 176.600 -0.011 0.000 0.989 214 E CA 0.771 57.139 56.400 -0.055 0.000 0.824 214 E CB 0.203 29.863 29.700 -0.066 0.000 0.756 214 E HN 0.252 nan 8.360 nan 0.000 0.477 215 K N 0.075 120.490 120.400 0.026 0.000 2.166 215 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 215 K C 1.871 178.529 176.600 0.096 0.000 1.052 215 K CA 0.619 56.947 56.287 0.069 0.000 0.969 215 K CB 0.446 33.020 32.500 0.125 0.000 0.761 215 K HN 0.171 nan 8.250 nan 0.000 0.459 216 L N -0.115 121.169 121.223 0.102 0.000 2.781 216 L HA 0.188 4.528 4.340 -0.000 0.000 0.245 216 L C 0.610 177.622 176.870 0.237 0.000 1.118 216 L CA -0.323 54.605 54.840 0.147 0.000 0.918 216 L CB 0.696 42.821 42.059 0.111 0.000 1.246 216 L HN -0.049 nan 8.230 nan 0.000 0.526 217 C N 0.738 120.188 119.300 0.249 0.000 2.520 217 C HA 0.438 4.898 4.460 -0.000 0.000 0.376 217 C C -0.006 175.273 174.990 0.482 0.000 1.268 217 C CA -0.369 58.838 59.018 0.315 0.000 2.414 217 C CB -0.074 27.848 27.740 0.304 0.000 2.521 217 C HN 0.404 nan 8.230 nan 0.000 0.618 218 Y N -1.339 119.114 120.300 0.256 0.000 2.656 218 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 218 Y C -1.257 174.740 175.900 0.161 0.000 1.179 218 Y CA -1.309 56.932 58.100 0.235 0.000 1.050 218 Y CB 0.433 39.000 38.460 0.177 0.000 1.308 218 Y HN 0.277 nan 8.280 nan 0.000 0.456 219 V N 2.984 123.015 119.914 0.195 0.000 2.383 219 V HA 0.697 4.817 4.120 -0.000 0.000 0.275 219 V C 0.494 176.635 176.094 0.079 0.000 1.036 219 V CA -0.280 62.050 62.300 0.050 0.000 0.889 219 V CB 0.642 32.518 31.823 0.088 0.000 0.985 219 V HN 1.017 nan 8.190 nan 0.000 0.459 220 A N 4.232 127.022 122.820 -0.050 0.000 2.425 220 A HA 0.408 4.728 4.320 -0.000 0.000 0.249 220 A C 0.896 178.423 177.584 -0.096 0.000 1.084 220 A CA -0.241 51.749 52.037 -0.078 0.000 0.781 220 A CB 0.323 19.182 19.000 -0.235 0.000 1.019 220 A HN 0.847 nan 8.150 nan 0.000 0.490 221 L N 0.673 121.849 121.223 -0.078 0.000 2.109 221 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 221 L C 0.346 177.146 176.870 -0.117 0.000 1.086 221 L CA 1.961 56.740 54.840 -0.101 0.000 0.760 221 L CB -0.053 41.966 42.059 -0.067 0.000 0.910 221 L HN 0.756 nan 8.230 nan 0.000 0.437 222 D N -1.760 118.582 120.400 -0.096 0.000 2.402 222 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 222 D C 0.619 176.896 176.300 -0.038 0.000 1.294 222 D CA -0.467 53.495 54.000 -0.064 0.000 0.948 222 D CB 0.754 41.515 40.800 -0.065 0.000 1.202 222 D HN 0.046 nan 8.370 nan 0.000 0.561 223 F N 3.749 123.630 119.950 -0.115 0.000 2.095 223 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 223 F C 1.971 177.785 175.800 0.023 0.000 1.104 223 F CA 1.569 59.545 58.000 -0.039 0.000 1.232 223 F CB 0.241 39.252 39.000 0.018 0.000 0.987 223 F HN 0.419 nan 8.300 nan 0.000 0.475 224 E N 0.380 120.553 120.200 -0.044 0.000 2.085 224 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 224 E C 2.147 178.658 176.600 -0.147 0.000 0.994 224 E CA 1.724 58.058 56.400 -0.109 0.000 0.801 224 E CB -0.387 29.319 29.700 0.009 0.000 0.743 224 E HN 0.611 nan 8.360 nan 0.000 0.453 225 Q N 0.792 120.521 119.800 -0.119 0.000 2.119 225 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 225 Q C 1.933 177.839 176.000 -0.156 0.000 0.972 225 Q CA 1.996 57.733 55.803 -0.111 0.000 0.847 225 Q CB -0.172 28.514 28.738 -0.086 0.000 0.903 225 Q HN 0.126 nan 8.270 nan 0.000 0.433 226 E N -0.681 119.364 120.200 -0.259 0.000 2.106 226 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 226 E C 1.715 178.197 176.600 -0.196 0.000 0.984 226 E CA 1.438 57.597 56.400 -0.401 0.000 0.806 226 E CB -0.057 29.097 29.700 -0.910 0.000 0.750 226 E HN 0.374 nan 8.360 nan 0.000 0.458 227 M N -0.184 119.318 119.600 -0.162 0.000 2.149 227 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 227 M C 2.280 178.569 176.300 -0.020 0.000 1.064 227 M CA 1.601 56.880 55.300 -0.035 0.000 1.102 227 M CB -1.033 31.412 32.600 -0.259 0.000 1.369 227 M HN 0.241 nan 8.290 nan 0.000 0.408 228 A N -0.316 122.468 122.820 -0.059 0.000 1.930 228 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 228 A C 2.279 179.855 177.584 -0.014 0.000 1.175 228 A CA 2.072 54.088 52.037 -0.034 0.000 0.627 228 A CB -1.025 17.949 19.000 -0.042 0.000 0.815 228 A HN 0.470 nan 8.150 nan 0.000 0.443 229 T N 0.366 114.908 114.554 -0.020 0.000 2.746 229 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 229 T C 2.145 176.868 174.700 0.039 0.000 1.039 229 T CA 1.595 63.694 62.100 -0.002 0.000 1.142 229 T CB -0.371 68.482 68.868 -0.025 0.000 0.866 229 T HN 0.578 nan 8.240 nan 0.000 0.444 230 A N 0.978 123.848 122.820 0.084 0.000 2.014 230 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 230 A C 2.480 180.102 177.584 0.063 0.000 1.163 230 A CA 1.369 53.478 52.037 0.119 0.000 0.652 230 A CB -0.677 18.458 19.000 0.225 0.000 0.808 230 A HN 0.489 nan 8.150 nan 0.000 0.449 231 A N 0.034 122.877 122.820 0.038 0.000 2.067 231 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 231 A C 2.258 179.849 177.584 0.012 0.000 1.156 231 A CA 1.681 53.728 52.037 0.016 0.000 0.683 231 A CB -0.449 18.552 19.000 0.003 0.000 0.808 231 A HN 0.835 nan 8.150 nan 0.000 0.455 232 S N -1.217 114.491 115.700 0.014 0.000 2.503 232 S HA 0.281 4.751 4.470 -0.000 0.000 0.215 232 S C 0.695 175.303 174.600 0.013 0.000 1.003 232 S CA 0.615 58.820 58.200 0.009 0.000 0.910 232 S CB -0.300 62.902 63.200 0.003 0.000 0.790 232 S HN 1.127 nan 8.310 nan 0.000 0.514 233 S N 0.727 116.440 115.700 0.021 0.000 2.643 233 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 233 S C -0.016 174.605 174.600 0.036 0.000 1.166 233 S CA -0.005 58.209 58.200 0.023 0.000 0.815 233 S CB 0.868 64.079 63.200 0.019 0.000 1.139 233 S HN 0.519 nan 8.310 nan 0.000 0.472 234 S N 0.291 116.012 115.700 0.035 0.000 2.614 234 S HA 0.148 4.618 4.470 -0.000 0.000 0.230 234 S C 1.510 176.141 174.600 0.051 0.000 0.952 234 S CA 0.391 58.619 58.200 0.047 0.000 0.949 234 S CB -0.746 62.479 63.200 0.041 0.000 0.786 234 S HN 1.276 nan 8.310 nan 0.000 0.478 235 S N 1.780 117.507 115.700 0.045 0.000 2.442 235 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 235 S C 1.364 175.995 174.600 0.053 0.000 1.007 235 S CA 0.635 58.857 58.200 0.038 0.000 0.965 235 S CB -0.724 62.490 63.200 0.023 0.000 0.773 235 S HN 0.632 nan 8.310 nan 0.000 0.504 236 L N 0.589 121.866 121.223 0.090 0.000 2.640 236 L HA 0.357 4.697 4.340 -0.000 0.000 0.230 236 L C 0.460 177.426 176.870 0.159 0.000 1.123 236 L CA -0.103 54.821 54.840 0.140 0.000 0.900 236 L CB -0.127 42.076 42.059 0.239 0.000 1.146 236 L HN 0.249 nan 8.230 nan 0.000 0.484 237 E N 1.403 121.673 120.200 0.116 0.000 2.354 237 E HA 0.263 4.613 4.350 -0.000 0.000 0.269 237 E C -0.307 176.353 176.600 0.101 0.000 1.036 237 E CA 0.029 56.495 56.400 0.111 0.000 0.876 237 E CB 0.968 30.721 29.700 0.089 0.000 1.009 237 E HN -0.022 nan 8.360 nan 0.000 0.416 238 K N 1.131 121.597 120.400 0.109 0.000 2.477 238 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 238 K C -0.887 175.778 176.600 0.108 0.000 0.952 238 K CA -0.734 55.614 56.287 0.102 0.000 0.826 238 K CB 2.319 34.887 32.500 0.113 0.000 1.331 238 K HN 0.323 nan 8.250 nan 0.000 0.437 239 S N 0.630 116.392 115.700 0.103 0.000 2.638 239 S HA 0.568 5.038 4.470 -0.000 0.000 0.298 239 S C -1.418 173.279 174.600 0.162 0.000 1.111 239 S CA -0.589 57.679 58.200 0.114 0.000 1.027 239 S CB 0.836 64.081 63.200 0.076 0.000 1.064 239 S HN 0.523 nan 8.310 nan 0.000 0.525 240 Y N 1.071 121.373 120.300 0.002 0.000 2.401 240 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 240 Y C -0.787 175.107 175.900 -0.011 0.000 1.071 240 Y CA -0.476 57.618 58.100 -0.010 0.000 1.049 240 Y CB 1.185 39.626 38.460 -0.032 0.000 1.239 240 Y HN 0.664 nan 8.280 nan 0.000 0.437 241 E N 6.660 126.597 120.200 -0.439 0.000 2.146 241 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 241 E C -1.088 175.317 176.600 -0.324 0.000 0.989 241 E CA -0.499 55.739 56.400 -0.271 0.000 0.799 241 E CB 0.817 30.394 29.700 -0.205 0.000 1.088 241 E HN 0.744 nan 8.360 nan 0.000 0.397 242 L N 4.035 125.226 121.223 -0.053 0.000 2.466 242 L HA 0.142 4.482 4.340 -0.000 0.000 0.257 242 L C 1.824 178.690 176.870 -0.006 0.000 1.189 242 L CA -0.184 54.682 54.840 0.043 0.000 0.813 242 L CB 0.484 42.616 42.059 0.122 0.000 1.118 242 L HN 0.640 nan 8.230 nan 0.000 0.471 243 K N 0.222 120.637 120.400 0.025 0.000 2.113 243 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 243 K C 1.000 177.601 176.600 0.003 0.000 1.047 243 K CA 1.945 58.237 56.287 0.008 0.000 0.928 243 K CB -0.309 32.207 32.500 0.026 0.000 0.716 243 K HN 0.771 nan 8.250 nan 0.000 0.446 244 D N -0.784 119.623 120.400 0.012 0.000 2.339 244 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 244 D C 1.133 177.435 176.300 0.003 0.000 1.050 244 D CA 0.671 54.676 54.000 0.008 0.000 0.856 244 D CB 0.484 41.292 40.800 0.013 0.000 0.922 244 D HN 0.510 nan 8.370 nan 0.000 0.518 245 G N 0.486 109.284 108.800 -0.003 0.000 2.176 245 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.232 245 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.232 245 G C 0.079 174.980 174.900 0.001 0.000 0.986 245 G CA 0.077 45.172 45.100 -0.008 0.000 0.643 245 G HN 0.530 nan 8.290 nan 0.000 0.522 246 Q N 0.615 120.424 119.800 0.015 0.000 2.311 246 Q HA 0.471 4.811 4.340 -0.000 0.000 0.272 246 Q C -0.105 175.915 176.000 0.033 0.000 1.012 246 Q CA -0.075 55.745 55.803 0.029 0.000 0.891 246 Q CB 0.930 29.691 28.738 0.039 0.000 1.201 246 Q HN 0.222 nan 8.270 nan 0.000 0.391 247 V N 6.594 126.533 119.914 0.041 0.000 2.398 247 V HA 0.393 4.512 4.120 -0.000 0.000 0.286 247 V C 0.149 176.290 176.094 0.078 0.000 1.026 247 V CA -0.503 61.826 62.300 0.048 0.000 0.868 247 V CB 1.043 32.889 31.823 0.037 0.000 0.982 247 V HN 0.707 nan 8.190 nan 0.000 0.443 248 I N 1.935 122.550 120.570 0.075 0.000 2.863 248 I HA 0.867 5.037 4.170 -0.000 0.000 0.311 248 I C -0.228 175.952 176.117 0.105 0.000 1.026 248 I CA -0.270 61.054 61.300 0.040 0.000 1.077 248 I CB 2.605 40.412 38.000 -0.323 0.000 1.262 248 I HN 0.459 nan 8.210 nan 0.000 0.461 249 T N 5.111 119.779 114.554 0.190 0.000 2.861 249 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 249 T C -0.698 174.116 174.700 0.190 0.000 1.003 249 T CA -0.372 61.832 62.100 0.172 0.000 0.977 249 T CB 1.644 70.607 68.868 0.159 0.000 0.996 249 T HN 0.628 nan 8.240 nan 0.000 0.448 250 I N 1.770 122.417 120.570 0.128 0.000 2.498 250 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 250 I C 0.276 176.449 176.117 0.093 0.000 1.032 250 I CA -0.337 61.024 61.300 0.102 0.000 1.073 250 I CB 1.540 39.570 38.000 0.051 0.000 1.251 250 I HN 0.778 nan 8.210 nan 0.000 0.426 251 G N 4.295 113.133 108.800 0.064 0.000 2.887 251 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 251 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 251 G C 0.670 175.575 174.900 0.009 0.000 1.964 251 G CA 0.425 45.567 45.100 0.070 0.000 0.738 251 G HN 0.648 nan 8.290 nan 0.000 0.790 252 N N 1.204 119.842 118.700 -0.104 0.000 2.364 252 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 252 N C 1.460 176.568 175.510 -0.670 0.000 1.022 252 N CA 1.691 54.445 53.050 -0.495 0.000 0.883 252 N CB -0.394 37.863 38.487 -0.383 0.000 0.965 252 N HN 0.443 nan 8.380 nan 0.000 0.438 253 E N 0.614 120.628 120.200 -0.310 0.000 2.219 253 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 253 E C 1.873 178.341 176.600 -0.220 0.000 0.998 253 E CA 1.001 57.257 56.400 -0.240 0.000 0.818 253 E CB -0.188 29.433 29.700 -0.133 0.000 0.741 253 E HN 0.468 nan 8.360 nan 0.000 0.477 254 R N -0.421 119.980 120.500 -0.165 0.000 2.105 254 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 254 R C 1.787 177.999 176.300 -0.147 0.000 1.135 254 R CA 1.772 57.855 56.100 -0.027 0.000 0.967 254 R CB -0.297 30.143 30.300 0.233 0.000 0.861 254 R HN 0.420 nan 8.270 nan 0.000 0.442 255 F N -2.353 117.441 119.950 -0.261 0.000 2.727 255 F HA 0.379 4.906 4.527 -0.000 0.000 0.302 255 F C 1.725 177.525 175.800 -0.000 0.000 1.107 255 F CA -0.650 57.143 58.000 -0.345 0.000 1.277 255 F CB -0.083 38.538 39.000 -0.632 0.000 1.079 255 F HN -0.340 nan 8.300 nan 0.000 0.594 256 R N 0.273 120.654 120.500 -0.198 0.000 2.092 256 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 256 R C 2.350 178.802 176.300 0.254 0.000 1.119 256 R CA 1.433 57.632 56.100 0.165 0.000 0.970 256 R CB -0.948 29.379 30.300 0.044 0.000 0.864 256 R HN 0.582 nan 8.270 nan 0.000 0.440 257 C N 1.594 120.952 119.300 0.096 0.000 2.418 257 C HA -0.014 4.446 4.460 -0.000 0.000 0.280 257 C C -0.573 174.453 174.990 0.059 0.000 1.223 257 C CA 0.774 59.892 59.018 0.166 0.000 1.736 257 C CB -0.996 26.766 27.740 0.037 0.000 2.056 257 C HN 0.297 nan 8.230 nan 0.000 0.459 258 P HA -0.018 nan 4.420 nan 0.000 0.233 258 P C 1.070 178.276 177.300 -0.156 0.000 1.167 258 P CA 1.311 64.204 63.100 -0.345 0.000 0.770 258 P CB -0.326 30.866 31.700 -0.847 0.000 0.837 259 E N 1.265 121.411 120.200 -0.090 0.000 2.204 259 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 259 E C 1.984 178.323 176.600 -0.436 0.000 0.990 259 E CA 1.196 57.469 56.400 -0.213 0.000 0.821 259 E CB -1.094 28.391 29.700 -0.358 0.000 0.750 259 E HN 0.119 nan 8.360 nan 0.000 0.477 260 A N 0.147 122.744 122.820 -0.371 0.000 2.076 260 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 260 A C 2.099 179.476 177.584 -0.345 0.000 1.160 260 A CA 1.202 52.971 52.037 -0.447 0.000 0.653 260 A CB -0.612 18.186 19.000 -0.337 0.000 0.801 260 A HN 0.358 nan 8.150 nan 0.000 0.455 261 L N -2.373 118.675 121.223 -0.292 0.000 2.141 261 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 261 L C 2.065 178.628 176.870 -0.511 0.000 1.094 261 L CA 1.090 55.695 54.840 -0.392 0.000 0.763 261 L CB -0.376 41.404 42.059 -0.465 0.000 0.908 261 L HN 0.437 nan 8.230 nan 0.000 0.437 262 F N -1.350 118.461 119.950 -0.231 0.000 2.619 262 F HA 0.082 4.609 4.527 -0.000 0.000 0.293 262 F C 1.267 176.937 175.800 -0.217 0.000 1.119 262 F CA -0.035 57.866 58.000 -0.164 0.000 1.445 262 F CB 0.230 39.059 39.000 -0.284 0.000 1.119 262 F HN -0.023 nan 8.300 nan 0.000 0.573 263 Q N 0.477 120.084 119.800 -0.323 0.000 2.771 263 Q HA 0.337 4.677 4.340 -0.000 0.000 0.247 263 Q C -2.374 173.392 176.000 -0.390 0.000 0.986 263 Q CA -2.185 53.377 55.803 -0.401 0.000 0.713 263 Q CB 1.342 29.702 28.738 -0.630 0.000 1.241 263 Q HN -0.116 nan 8.270 nan 0.000 0.488 264 P HA -0.068 nan 4.420 nan 0.000 0.228 264 P C 0.871 178.120 177.300 -0.085 0.000 1.151 264 P CA 0.824 63.826 63.100 -0.163 0.000 0.770 264 P CB 0.465 32.086 31.700 -0.131 0.000 0.786 265 S N -1.134 114.550 115.700 -0.028 0.000 2.392 265 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 265 S C 1.425 176.121 174.600 0.160 0.000 1.041 265 S CA 1.183 59.427 58.200 0.073 0.000 1.026 265 S CB -0.971 62.308 63.200 0.131 0.000 0.845 265 S HN 0.071 nan 8.310 nan 0.000 0.465 266 F N 1.087 120.934 119.950 -0.172 0.000 2.192 266 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 266 F C 1.662 177.270 175.800 -0.321 0.000 1.079 266 F CA 0.666 58.518 58.000 -0.247 0.000 1.303 266 F CB -0.581 38.180 39.000 -0.398 0.000 1.024 266 F HN 0.211 nan 8.300 nan 0.000 0.494 267 L N -1.444 119.718 121.223 -0.102 0.000 2.667 267 L HA 0.335 4.675 4.340 -0.000 0.000 0.232 267 L C 1.541 178.378 176.870 -0.056 0.000 1.138 267 L CA 0.520 55.279 54.840 -0.136 0.000 0.921 267 L CB -0.418 41.535 42.059 -0.176 0.000 1.180 267 L HN 0.280 nan 8.230 nan 0.000 0.487 268 G N 0.619 109.403 108.800 -0.027 0.000 2.136 268 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 268 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 268 G C 0.154 175.038 174.900 -0.025 0.000 0.989 268 G CA -0.064 45.027 45.100 -0.016 0.000 0.682 268 G HN 0.262 nan 8.290 nan 0.000 0.522 269 M N 0.606 120.183 119.600 -0.039 0.000 2.264 269 M HA 0.325 4.805 4.480 -0.000 0.000 0.352 269 M C 0.221 176.497 176.300 -0.041 0.000 1.173 269 M CA -0.242 55.029 55.300 -0.049 0.000 1.075 269 M CB 1.162 33.718 32.600 -0.072 0.000 1.621 269 M HN 0.085 nan 8.290 nan 0.000 0.457 270 E N 2.686 122.863 120.200 -0.038 0.000 1.924 270 E HA 0.489 4.839 4.350 -0.000 0.000 0.261 270 E C -0.878 175.695 176.600 -0.046 0.000 1.088 270 E CA -0.334 56.046 56.400 -0.033 0.000 0.909 270 E CB 0.451 30.137 29.700 -0.025 0.000 1.112 270 E HN 0.670 nan 8.360 nan 0.000 0.425 271 A N 1.747 124.534 122.820 -0.055 0.000 2.594 271 A HA 0.410 4.730 4.320 -0.000 0.000 0.295 271 A C -0.554 176.983 177.584 -0.078 0.000 1.071 271 A CA -0.759 51.236 52.037 -0.071 0.000 0.685 271 A CB 1.011 19.957 19.000 -0.089 0.000 1.285 271 A HN 0.570 nan 8.150 nan 0.000 0.405 272 C N 1.154 120.400 119.300 -0.089 0.000 2.652 272 C HA 0.568 5.028 4.460 -0.000 0.000 0.412 272 C C 1.612 176.511 174.990 -0.152 0.000 1.294 272 C CA 0.445 59.392 59.018 -0.118 0.000 2.127 272 C CB 0.014 27.677 27.740 -0.127 0.000 2.691 272 C HN 1.077 nan 8.230 nan 0.000 0.615 273 G N 1.520 110.217 108.800 -0.172 0.000 2.651 273 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 273 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 273 G C 0.996 175.764 174.900 -0.220 0.000 1.216 273 G CA -0.245 44.767 45.100 -0.147 0.000 0.913 273 G HN 0.931 nan 8.290 nan 0.000 0.535 274 I N -1.930 118.505 120.570 -0.225 0.000 2.335 274 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 274 I C 2.221 178.294 176.117 -0.072 0.000 1.129 274 I CA 2.100 63.273 61.300 -0.211 0.000 1.402 274 I CB -0.785 37.018 38.000 -0.328 0.000 1.069 274 I HN 0.754 nan 8.210 nan 0.000 0.424 275 H N 0.634 119.671 119.070 -0.055 0.000 2.326 275 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 275 H C 2.152 177.539 175.328 0.098 0.000 1.081 275 H CA 1.382 57.488 56.048 0.097 0.000 1.334 275 H CB -0.476 29.419 29.762 0.222 0.000 1.385 275 H HN 0.480 nan 8.280 nan 0.000 0.504 276 E N 0.446 120.289 120.200 -0.596 0.000 2.152 276 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 276 E C 1.662 178.218 176.600 -0.074 0.000 0.983 276 E CA 1.280 57.508 56.400 -0.286 0.000 0.818 276 E CB 0.134 29.591 29.700 -0.405 0.000 0.758 276 E HN 0.569 nan 8.360 nan 0.000 0.467 277 T N -0.055 114.423 114.554 -0.126 0.000 2.746 277 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 277 T C 1.825 176.502 174.700 -0.039 0.000 1.039 277 T CA 1.653 63.706 62.100 -0.078 0.000 1.142 277 T CB -0.400 68.407 68.868 -0.102 0.000 0.866 277 T HN 0.212 nan 8.240 nan 0.000 0.444 278 T N 1.107 115.656 114.554 -0.008 0.000 2.708 278 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 278 T C 1.639 176.357 174.700 0.029 0.000 1.037 278 T CA 1.305 63.413 62.100 0.014 0.000 1.146 278 T CB -0.523 68.377 68.868 0.054 0.000 0.865 278 T HN 0.493 nan 8.240 nan 0.000 0.435 279 Y N 2.838 123.124 120.300 -0.024 0.000 2.145 279 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 279 Y C 2.195 178.076 175.900 -0.031 0.000 1.145 279 Y CA 1.268 59.368 58.100 0.001 0.000 1.148 279 Y CB -0.603 37.894 38.460 0.060 0.000 0.981 279 Y HN 0.074 nan 8.280 nan 0.000 0.507 280 N N -0.093 118.530 118.700 -0.129 0.000 2.104 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 280 N C 2.059 177.446 175.510 -0.205 0.000 1.024 280 N CA 1.625 54.551 53.050 -0.205 0.000 0.853 280 N CB -0.626 37.815 38.487 -0.075 0.000 1.008 280 N HN 0.340 nan 8.380 nan 0.000 0.424 281 S N 0.779 116.386 115.700 -0.155 0.000 2.356 281 S HA 0.038 4.508 4.470 -0.000 0.000 0.223 281 S C 2.068 176.554 174.600 -0.190 0.000 1.032 281 S CA 0.545 58.656 58.200 -0.150 0.000 1.005 281 S CB -0.144 62.987 63.200 -0.115 0.000 0.867 281 S HN 0.261 nan 8.310 nan 0.000 0.449 282 I N 1.363 121.790 120.570 -0.239 0.000 2.208 282 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 282 I C 2.137 178.095 176.117 -0.264 0.000 1.097 282 I CA 1.000 62.125 61.300 -0.292 0.000 1.363 282 I CB -0.257 37.458 38.000 -0.475 0.000 1.051 282 I HN 0.297 nan 8.210 nan 0.000 0.413 283 M N 0.048 119.452 119.600 -0.327 0.000 2.460 283 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 283 M C 1.865 178.076 176.300 -0.149 0.000 1.071 283 M CA 1.419 56.559 55.300 -0.267 0.000 1.096 283 M CB -0.857 31.494 32.600 -0.415 0.000 1.408 283 M HN 0.184 nan 8.290 nan 0.000 0.463 284 K N -0.818 119.504 120.400 -0.130 0.000 2.459 284 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 284 K C 0.456 177.063 176.600 0.012 0.000 1.030 284 K CA -0.032 56.225 56.287 -0.049 0.000 1.026 284 K CB 0.239 32.706 32.500 -0.054 0.000 0.809 284 K HN 0.278 nan 8.250 nan 0.000 0.504 285 C N 1.391 120.669 119.300 -0.036 0.000 2.382 285 C HA 0.148 4.608 4.460 -0.000 0.000 0.363 285 C C 0.448 175.435 174.990 -0.005 0.000 1.213 285 C CA -1.375 57.647 59.018 0.007 0.000 2.363 285 C CB 0.811 28.517 27.740 -0.056 0.000 2.397 285 C HN 0.409 nan 8.230 nan 0.000 0.573 286 D N 0.929 121.325 120.400 -0.006 0.000 2.586 286 D HA -0.069 4.571 4.640 -0.000 0.000 0.234 286 D C 1.053 177.332 176.300 -0.034 0.000 1.132 286 D CA 0.422 54.400 54.000 -0.037 0.000 0.860 286 D CB 0.760 41.515 40.800 -0.076 0.000 1.159 286 D HN 0.367 nan 8.370 nan 0.000 0.490 287 V N 3.681 123.585 119.914 -0.017 0.000 2.428 287 V HA -0.306 3.814 4.120 -0.000 0.000 0.255 287 V C 1.638 177.739 176.094 0.012 0.000 1.080 287 V CA 2.658 64.960 62.300 0.004 0.000 1.083 287 V CB -0.389 31.441 31.823 0.012 0.000 0.665 287 V HN 0.692 nan 8.190 nan 0.000 0.461 288 D N -1.042 119.354 120.400 -0.006 0.000 2.363 288 D HA -0.024 4.616 4.640 -0.000 0.000 0.220 288 D C 1.573 177.879 176.300 0.010 0.000 0.994 288 D CA 1.112 55.114 54.000 0.004 0.000 0.890 288 D CB -0.066 40.731 40.800 -0.006 0.000 0.906 288 D HN 0.749 nan 8.370 nan 0.000 0.530 289 I N -4.019 116.541 120.570 -0.015 0.000 4.139 289 I HA 0.276 4.446 4.170 -0.000 0.000 0.335 289 I C 1.683 177.825 176.117 0.043 0.000 1.327 289 I CA -0.435 60.872 61.300 0.011 0.000 1.112 289 I CB 0.210 38.144 38.000 -0.111 0.000 1.058 289 I HN -0.253 nan 8.210 nan 0.000 0.396 290 R N 2.260 122.778 120.500 0.030 0.000 2.091 290 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 290 R C 1.983 178.360 176.300 0.128 0.000 1.136 290 R CA 1.902 58.014 56.100 0.020 0.000 0.959 290 R CB -0.368 29.966 30.300 0.057 0.000 0.856 290 R HN 0.442 nan 8.270 nan 0.000 0.437 291 K N 0.346 120.863 120.400 0.195 0.000 2.152 291 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 291 K C 1.480 178.187 176.600 0.179 0.000 1.048 291 K CA 1.335 57.761 56.287 0.231 0.000 0.933 291 K CB -0.070 32.521 32.500 0.152 0.000 0.721 291 K HN 0.202 nan 8.250 nan 0.000 0.447 292 D N 1.048 121.529 120.400 0.135 0.000 2.178 292 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 292 D C 1.942 178.300 176.300 0.097 0.000 0.974 292 D CA 0.949 55.020 54.000 0.118 0.000 0.841 292 D CB -0.029 40.858 40.800 0.145 0.000 0.953 292 D HN 0.178 nan 8.370 nan 0.000 0.478 293 L N -0.597 120.662 121.223 0.060 0.000 2.095 293 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 293 L C 2.363 179.235 176.870 0.005 0.000 1.080 293 L CA 0.612 55.445 54.840 -0.011 0.000 0.759 293 L CB -0.491 41.500 42.059 -0.113 0.000 0.914 293 L HN -0.028 nan 8.230 nan 0.000 0.439 294 Y N 0.637 120.972 120.300 0.060 0.000 2.193 294 Y HA -0.237 4.312 4.550 -0.000 0.000 0.285 294 Y C 2.531 178.465 175.900 0.056 0.000 1.166 294 Y CA 1.223 59.361 58.100 0.064 0.000 1.181 294 Y CB -0.544 37.956 38.460 0.067 0.000 0.976 294 Y HN 0.137 nan 8.280 nan 0.000 0.520 295 A N -1.081 121.865 122.820 0.210 0.000 2.251 295 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 295 A C 0.751 178.392 177.584 0.094 0.000 1.187 295 A CA 0.294 52.410 52.037 0.133 0.000 0.823 295 A CB -0.185 18.879 19.000 0.106 0.000 0.846 295 A HN 0.371 nan 8.150 nan 0.000 0.486 296 N N 0.600 119.352 118.700 0.087 0.000 2.646 296 N HA 0.082 4.822 4.740 -0.000 0.000 0.303 296 N C -1.153 174.387 175.510 0.050 0.000 1.921 296 N CA 0.023 53.108 53.050 0.059 0.000 0.872 296 N CB 1.025 39.539 38.487 0.046 0.000 1.327 296 N HN 0.042 nan 8.380 nan 0.000 0.492 297 T N 0.971 115.563 114.554 0.063 0.000 2.723 297 T HA 0.276 4.626 4.350 -0.000 0.000 0.297 297 T C 0.516 175.245 174.700 0.049 0.000 0.925 297 T CA -0.090 62.041 62.100 0.053 0.000 1.030 297 T CB 1.432 70.347 68.868 0.077 0.000 0.905 297 T HN -0.135 nan 8.240 nan 0.000 0.502 298 V N 5.629 125.563 119.914 0.034 0.000 2.483 298 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 298 V C 0.059 176.171 176.094 0.028 0.000 1.035 298 V CA -0.952 61.366 62.300 0.031 0.000 0.896 298 V CB 1.551 33.386 31.823 0.021 0.000 0.986 298 V HN 0.729 nan 8.190 nan 0.000 0.447 299 L N 4.631 125.874 121.223 0.034 0.000 2.307 299 L HA 0.765 5.105 4.340 -0.000 0.000 0.282 299 L C 0.220 177.103 176.870 0.021 0.000 1.051 299 L CA 0.002 54.861 54.840 0.032 0.000 0.804 299 L CB 1.736 43.823 42.059 0.047 0.000 1.197 299 L HN 0.848 nan 8.230 nan 0.000 0.431 300 S N 1.130 116.837 115.700 0.012 0.000 2.588 300 S HA 0.964 5.434 4.470 -0.000 0.000 0.275 300 S C -0.387 174.207 174.600 -0.010 0.000 1.130 300 S CA -0.193 58.008 58.200 0.002 0.000 0.855 300 S CB 2.236 65.438 63.200 0.003 0.000 1.116 300 S HN 1.251 nan 8.310 nan 0.000 0.472 301 G N -0.012 108.769 108.800 -0.031 0.000 2.650 301 G HA2 0.350 4.310 3.960 -0.000 0.000 0.686 301 G HA3 0.350 4.310 3.960 -0.000 0.000 0.686 301 G C 0.664 175.511 174.900 -0.088 0.000 1.205 301 G CA -0.098 44.971 45.100 -0.053 0.000 0.781 301 G HN 1.753 nan 8.290 nan 0.000 0.648 302 G N -0.691 108.034 108.800 -0.124 0.000 2.469 302 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.220 302 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.220 302 G C 1.702 176.515 174.900 -0.144 0.000 1.136 302 G CA 2.294 47.297 45.100 -0.161 0.000 0.759 302 G HN 1.365 nan 8.290 nan 0.000 0.562 303 T N 0.675 115.185 114.554 -0.073 0.000 3.160 303 T HA 0.006 4.356 4.350 -0.000 0.000 0.257 303 T C 2.365 177.109 174.700 0.073 0.000 1.147 303 T CA 1.462 63.562 62.100 0.000 0.000 1.064 303 T CB -0.183 68.724 68.868 0.065 0.000 0.949 303 T HN 0.550 nan 8.240 nan 0.000 0.526 304 T N -0.887 113.676 114.554 0.015 0.000 3.144 304 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 304 T C 1.663 176.384 174.700 0.035 0.000 1.089 304 T CA -0.161 61.978 62.100 0.065 0.000 0.989 304 T CB -0.249 68.644 68.868 0.042 0.000 0.992 304 T HN 0.053 nan 8.240 nan 0.000 0.540 305 M N 0.690 120.235 119.600 -0.093 0.000 2.562 305 M HA 0.235 4.715 4.480 -0.000 0.000 0.257 305 M C -0.212 176.032 176.300 -0.093 0.000 1.099 305 M CA -0.250 54.974 55.300 -0.127 0.000 1.099 305 M CB -1.135 31.343 32.600 -0.204 0.000 1.427 305 M HN 0.343 nan 8.290 nan 0.000 0.489 306 Y N 1.623 121.959 120.300 0.060 0.000 2.810 306 Y HA -0.004 4.546 4.550 0.000 0.000 0.332 306 Y C -1.646 174.321 175.900 0.112 0.000 1.243 306 Y CA -1.572 56.586 58.100 0.097 0.000 1.537 306 Y CB -0.790 37.741 38.460 0.118 0.000 1.265 306 Y HN 0.112 nan 8.280 nan 0.000 0.572 307 P HA 0.066 nan 4.420 nan 0.000 0.266 307 P C 0.794 178.236 177.300 0.237 0.000 1.195 307 P CA 1.339 64.558 63.100 0.198 0.000 0.768 307 P CB 0.717 32.511 31.700 0.156 0.000 0.838 308 G N 2.416 111.312 108.800 0.160 0.000 2.225 308 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 308 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 308 G C 0.932 175.908 174.900 0.128 0.000 0.988 308 G CA 0.238 45.421 45.100 0.139 0.000 0.625 308 G HN 0.559 nan 8.290 nan 0.000 0.527 309 I N 0.952 121.628 120.570 0.176 0.000 2.226 309 I HA 0.076 4.246 4.170 -0.000 0.000 0.245 309 I C 2.905 179.122 176.117 0.166 0.000 1.100 309 I CA 2.179 63.603 61.300 0.208 0.000 1.374 309 I CB -0.217 37.944 38.000 0.267 0.000 1.057 309 I HN 0.360 nan 8.210 nan 0.000 0.413 310 A N 0.183 123.077 122.820 0.123 0.000 1.898 310 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 310 A C 1.884 179.512 177.584 0.073 0.000 1.181 310 A CA 2.024 54.120 52.037 0.098 0.000 0.620 310 A CB -0.669 18.378 19.000 0.078 0.000 0.819 310 A HN 0.432 nan 8.150 nan 0.000 0.442 311 D N -0.793 119.638 120.400 0.052 0.000 2.144 311 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 311 D C 2.092 178.388 176.300 -0.006 0.000 0.984 311 D CA 1.416 55.429 54.000 0.022 0.000 0.834 311 D CB -0.234 40.573 40.800 0.012 0.000 0.955 311 D HN 0.398 nan 8.370 nan 0.000 0.465 312 R N 0.132 120.616 120.500 -0.027 0.000 2.075 312 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 312 R C 2.074 178.334 176.300 -0.067 0.000 1.126 312 R CA 1.012 57.029 56.100 -0.138 0.000 0.963 312 R CB -0.371 29.733 30.300 -0.327 0.000 0.858 312 R HN 0.023 nan 8.270 nan 0.000 0.435 313 M N 0.432 120.086 119.600 0.091 0.000 2.080 313 M HA -0.192 4.287 4.480 -0.000 0.000 0.260 313 M C 2.234 178.600 176.300 0.110 0.000 1.068 313 M CA 1.958 57.364 55.300 0.178 0.000 1.109 313 M CB -1.075 31.645 32.600 0.201 0.000 1.342 313 M HN 0.259 nan 8.290 nan 0.000 0.405 314 Q N 0.756 120.601 119.800 0.075 0.000 2.077 314 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 314 Q C 2.004 178.021 176.000 0.029 0.000 0.989 314 Q CA 2.392 58.228 55.803 0.055 0.000 0.853 314 Q CB -0.317 28.444 28.738 0.039 0.000 0.907 314 Q HN 0.454 nan 8.270 nan 0.000 0.418 315 K N -0.635 119.763 120.400 -0.003 0.000 2.026 315 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 315 K C 1.853 178.437 176.600 -0.028 0.000 1.048 315 K CA 1.558 57.827 56.287 -0.030 0.000 0.929 315 K CB -0.017 32.444 32.500 -0.064 0.000 0.713 315 K HN 0.244 nan 8.250 nan 0.000 0.439 316 E N 0.696 120.881 120.200 -0.025 0.000 2.072 316 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 316 E C 2.150 178.793 176.600 0.072 0.000 0.982 316 E CA 0.946 57.348 56.400 0.003 0.000 0.803 316 E CB -0.134 29.545 29.700 -0.035 0.000 0.755 316 E HN 0.427 nan 8.360 nan 0.000 0.453 317 I N 1.207 121.841 120.570 0.107 0.000 2.226 317 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 317 I C 2.328 178.468 176.117 0.038 0.000 1.100 317 I CA 1.197 62.571 61.300 0.124 0.000 1.374 317 I CB -0.538 37.587 38.000 0.207 0.000 1.057 317 I HN 0.045 nan 8.210 nan 0.000 0.413 318 T N 0.972 115.533 114.554 0.013 0.000 2.699 318 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 318 T C 1.975 176.642 174.700 -0.056 0.000 1.036 318 T CA 1.667 63.747 62.100 -0.033 0.000 1.147 318 T CB -0.327 68.526 68.868 -0.025 0.000 0.862 318 T HN 0.518 nan 8.240 nan 0.000 0.446 319 A N 0.398 123.189 122.820 -0.048 0.000 2.066 319 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 319 A C 2.195 179.715 177.584 -0.107 0.000 1.157 319 A CA 0.868 52.868 52.037 -0.062 0.000 0.670 319 A CB -0.502 18.472 19.000 -0.044 0.000 0.804 319 A HN 0.493 nan 8.150 nan 0.000 0.453 320 L N -1.143 119.979 121.223 -0.168 0.000 2.249 320 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 320 L C 1.654 178.315 176.870 -0.348 0.000 1.090 320 L CA 0.273 54.880 54.840 -0.388 0.000 0.802 320 L CB -0.373 41.258 42.059 -0.712 0.000 0.947 320 L HN 0.364 nan 8.230 nan 0.000 0.453 321 A N 0.132 122.849 122.820 -0.171 0.000 2.296 321 A HA 0.459 4.778 4.320 -0.000 0.000 0.264 321 A C -2.186 175.341 177.584 -0.094 0.000 1.097 321 A CA -1.054 50.927 52.037 -0.093 0.000 0.811 321 A CB -0.538 18.274 19.000 -0.314 0.000 1.072 321 A HN -0.047 nan 8.150 nan 0.000 0.495 322 P HA 0.086 nan 4.420 nan 0.000 0.268 322 P C 0.943 178.194 177.300 -0.081 0.000 1.205 322 P CA 0.460 63.528 63.100 -0.054 0.000 0.771 322 P CB 0.754 32.436 31.700 -0.030 0.000 0.858 323 S N 0.674 116.344 115.700 -0.051 0.000 2.419 323 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 323 S C 1.361 175.932 174.600 -0.048 0.000 1.019 323 S CA 1.799 59.971 58.200 -0.047 0.000 0.982 323 S CB -1.479 61.703 63.200 -0.030 0.000 0.789 323 S HN 0.603 nan 8.310 nan 0.000 0.490 324 T N -1.854 112.673 114.554 -0.046 0.000 3.107 324 T HA 0.394 4.744 4.350 -0.000 0.000 0.249 324 T C 0.298 174.965 174.700 -0.055 0.000 1.096 324 T CA -0.364 61.713 62.100 -0.038 0.000 1.012 324 T CB -0.379 68.476 68.868 -0.021 0.000 0.977 324 T HN 0.311 nan 8.240 nan 0.000 0.527 325 M N 2.830 122.369 119.600 -0.101 0.000 2.211 325 M HA 0.299 4.779 4.480 -0.000 0.000 0.356 325 M C 0.049 176.280 176.300 -0.115 0.000 1.216 325 M CA -0.653 54.556 55.300 -0.152 0.000 1.134 325 M CB 0.742 33.129 32.600 -0.355 0.000 1.564 325 M HN -0.017 nan 8.290 nan 0.000 0.463 326 K N 5.786 126.150 120.400 -0.060 0.000 2.316 326 K HA 0.278 4.598 4.320 -0.000 0.000 0.289 326 K C -1.395 175.212 176.600 0.013 0.000 1.070 326 K CA -0.300 55.980 56.287 -0.013 0.000 0.928 326 K CB 0.284 32.795 32.500 0.019 0.000 1.039 326 K HN 0.620 nan 8.250 nan 0.000 0.480 327 I N 4.233 124.813 120.570 0.016 0.000 2.378 327 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 327 I C -0.391 175.771 176.117 0.076 0.000 0.992 327 I CA -0.814 60.527 61.300 0.067 0.000 1.154 327 I CB 1.204 39.231 38.000 0.045 0.000 1.315 327 I HN 0.524 nan 8.210 nan 0.000 0.448 328 K N 6.923 127.384 120.400 0.101 0.000 2.578 328 K HA 0.536 4.856 4.320 -0.000 0.000 0.250 328 K C -1.397 175.254 176.600 0.085 0.000 0.955 328 K CA -0.354 55.981 56.287 0.079 0.000 0.825 328 K CB 1.088 33.628 32.500 0.067 0.000 1.151 328 K HN 0.352 nan 8.250 nan 0.000 0.432 329 I N 5.962 126.578 120.570 0.076 0.000 2.321 329 I HA 0.342 4.511 4.170 -0.000 0.000 0.291 329 I C -0.255 175.898 176.117 0.061 0.000 0.998 329 I CA -0.864 60.481 61.300 0.075 0.000 1.227 329 I CB 0.819 38.869 38.000 0.082 0.000 1.368 329 I HN 0.562 nan 8.210 nan 0.000 0.466 330 I N 5.542 126.145 120.570 0.056 0.000 2.339 330 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 330 I C 0.430 176.574 176.117 0.046 0.000 0.994 330 I CA -0.051 61.277 61.300 0.047 0.000 1.191 330 I CB 1.715 39.739 38.000 0.041 0.000 1.343 330 I HN 0.672 nan 8.210 nan 0.000 0.458 331 A N 7.847 130.694 122.820 0.045 0.000 2.664 331 A HA 0.741 5.061 4.320 -0.000 0.000 0.338 331 A C -2.514 175.093 177.584 0.038 0.000 1.280 331 A CA -1.343 50.720 52.037 0.044 0.000 0.809 331 A CB -0.418 18.614 19.000 0.052 0.000 1.114 331 A HN 0.431 nan 8.150 nan 0.000 0.479 332 P HA 0.216 nan 4.420 nan 0.000 0.268 332 P C -2.003 175.318 177.300 0.034 0.000 1.205 332 P CA -1.010 62.111 63.100 0.036 0.000 0.771 332 P CB 0.592 32.316 31.700 0.039 0.000 0.858 333 P HA -0.152 nan 4.420 nan 0.000 0.218 333 P C 0.856 178.179 177.300 0.039 0.000 1.149 333 P CA 1.348 64.468 63.100 0.034 0.000 0.817 333 P CB -0.038 31.683 31.700 0.035 0.000 0.785 334 E N 0.771 121.004 120.200 0.055 0.000 2.394 334 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 334 E C 1.236 177.877 176.600 0.068 0.000 1.044 334 E CA -0.114 56.336 56.400 0.083 0.000 0.939 334 E CB -0.752 29.018 29.700 0.116 0.000 1.089 334 E HN 0.340 nan 8.360 nan 0.000 0.456 335 R N 0.989 121.504 120.500 0.025 0.000 2.341 335 R HA -0.023 4.316 4.340 -0.000 0.000 0.213 335 R C 1.808 178.076 176.300 -0.054 0.000 1.082 335 R CA 0.857 56.959 56.100 0.005 0.000 1.017 335 R CB -0.377 29.925 30.300 0.004 0.000 0.860 335 R HN 0.019 nan 8.270 nan 0.000 0.473 336 K N 0.225 120.542 120.400 -0.138 0.000 2.288 336 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 336 K C 0.013 176.303 176.600 -0.517 0.000 1.048 336 K CA 0.911 56.979 56.287 -0.364 0.000 0.956 336 K CB 0.223 32.415 32.500 -0.513 0.000 0.746 336 K HN 0.309 nan 8.250 nan 0.000 0.461 337 Y N -0.636 119.682 120.300 0.030 0.000 2.707 337 Y HA 0.118 4.668 4.550 0.000 0.000 0.249 337 Y C 1.518 177.494 175.900 0.127 0.000 1.166 337 Y CA -0.295 57.846 58.100 0.068 0.000 1.184 337 Y CB 0.603 39.084 38.460 0.036 0.000 1.240 337 Y HN 0.070 nan 8.280 nan 0.000 0.547 338 S N -1.809 113.998 115.700 0.178 0.000 2.447 338 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 338 S C 1.748 176.422 174.600 0.124 0.000 1.006 338 S CA 1.091 59.377 58.200 0.142 0.000 0.957 338 S CB -0.741 62.507 63.200 0.079 0.000 0.773 338 S HN 0.177 nan 8.310 nan 0.000 0.507 339 V N 0.410 120.399 119.914 0.127 0.000 2.244 339 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 339 V C 2.165 178.329 176.094 0.118 0.000 1.042 339 V CA 1.935 64.288 62.300 0.089 0.000 1.006 339 V CB -1.106 30.765 31.823 0.080 0.000 0.641 339 V HN 0.727 nan 8.190 nan 0.000 0.446 340 W N 0.574 121.906 121.300 0.053 0.000 2.335 340 W HA -0.222 4.438 4.660 -0.000 0.000 0.311 340 W C 2.243 178.780 176.519 0.031 0.000 1.213 340 W CA 2.057 59.429 57.345 0.045 0.000 1.274 340 W CB -0.212 29.286 29.460 0.062 0.000 1.148 340 W HN 0.192 nan 8.180 nan 0.000 0.498 341 I N 0.325 121.113 120.570 0.364 0.000 2.361 341 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 341 I C 2.630 178.742 176.117 -0.009 0.000 1.133 341 I CA 1.457 62.887 61.300 0.217 0.000 1.413 341 I CB -1.197 36.958 38.000 0.258 0.000 1.073 341 I HN 0.168 nan 8.210 nan 0.000 0.424 342 G N 0.442 109.236 108.800 -0.010 0.000 2.408 342 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 342 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 342 G C 1.723 176.546 174.900 -0.129 0.000 1.150 342 G CA 0.784 45.866 45.100 -0.030 0.000 0.776 342 G HN 0.493 nan 8.290 nan 0.000 0.542 343 G N 0.279 108.930 108.800 -0.248 0.000 2.394 343 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 343 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 343 G C 2.045 176.680 174.900 -0.442 0.000 1.165 343 G CA 1.429 46.316 45.100 -0.354 0.000 0.784 343 G HN 0.468 nan 8.290 nan 0.000 0.535 344 S N 0.220 115.579 115.700 -0.568 0.000 2.370 344 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 344 S C 2.407 176.858 174.600 -0.249 0.000 1.033 344 S CA 1.174 59.088 58.200 -0.476 0.000 1.011 344 S CB -0.291 62.590 63.200 -0.531 0.000 0.852 344 S HN 0.367 nan 8.310 nan 0.000 0.457 345 I N 0.710 121.161 120.570 -0.199 0.000 2.142 345 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 345 I C 2.373 178.347 176.117 -0.238 0.000 1.078 345 I CA 1.096 62.303 61.300 -0.156 0.000 1.343 345 I CB -0.378 37.558 38.000 -0.106 0.000 1.046 345 I HN 0.325 nan 8.210 nan 0.000 0.405 346 L N 1.160 122.180 121.223 -0.338 0.000 1.994 346 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 346 L C 2.390 178.775 176.870 -0.807 0.000 1.071 346 L CA 2.201 56.691 54.840 -0.584 0.000 0.745 346 L CB -0.675 40.989 42.059 -0.658 0.000 0.892 346 L HN 0.197 nan 8.230 nan 0.000 0.431 347 A N -2.306 120.116 122.820 -0.663 0.000 2.239 347 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 347 A C 2.167 179.743 177.584 -0.013 0.000 1.171 347 A CA 1.355 53.164 52.037 -0.379 0.000 0.768 347 A CB -0.468 18.483 19.000 -0.082 0.000 0.790 347 A HN 0.503 nan 8.150 nan 0.000 0.478 348 S N -0.865 114.780 115.700 -0.091 0.000 2.506 348 S HA 0.286 4.756 4.470 -0.000 0.000 0.219 348 S C 0.494 175.104 174.600 0.017 0.000 1.031 348 S CA -0.383 57.820 58.200 0.004 0.000 0.911 348 S CB -0.058 63.128 63.200 -0.024 0.000 0.812 348 S HN 0.487 nan 8.310 nan 0.000 0.497 349 L N 2.933 124.137 121.223 -0.031 0.000 2.410 349 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 349 L C 1.577 178.493 176.870 0.077 0.000 1.144 349 L CA -0.386 54.452 54.840 -0.003 0.000 0.863 349 L CB 0.833 42.857 42.059 -0.058 0.000 1.140 349 L HN 0.285 nan 8.230 nan 0.000 0.463 350 S N -0.135 115.601 115.700 0.060 0.000 2.447 350 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 350 S C 1.622 176.261 174.600 0.064 0.000 1.006 350 S CA 1.226 59.472 58.200 0.075 0.000 0.957 350 S CB -0.230 63.001 63.200 0.051 0.000 0.773 350 S HN 0.773 nan 8.310 nan 0.000 0.507 351 T N 0.138 114.718 114.554 0.045 0.000 3.160 351 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 351 T C 0.647 175.370 174.700 0.038 0.000 1.147 351 T CA 0.169 62.285 62.100 0.026 0.000 1.064 351 T CB -0.718 68.151 68.868 0.002 0.000 0.949 351 T HN 0.549 nan 8.240 nan 0.000 0.526 352 F N 0.425 120.304 119.950 -0.117 0.000 2.717 352 F HA 0.287 4.814 4.527 -0.000 0.000 0.295 352 F C 2.028 177.698 175.800 -0.217 0.000 1.117 352 F CA -0.177 57.688 58.000 -0.225 0.000 1.361 352 F CB 0.247 39.046 39.000 -0.334 0.000 1.112 352 F HN 0.008 nan 8.300 nan 0.000 0.594 353 Q N 0.778 120.547 119.800 -0.052 0.000 2.291 353 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 353 Q C 1.600 177.640 176.000 0.067 0.000 0.976 353 Q CA 0.988 56.856 55.803 0.108 0.000 0.875 353 Q CB -0.609 28.257 28.738 0.213 0.000 0.927 353 Q HN 0.592 nan 8.270 nan 0.000 0.450 354 Q N -1.026 118.732 119.800 -0.069 0.000 2.247 354 Q HA 0.117 4.457 4.340 -0.000 0.000 0.205 354 Q C 0.974 176.907 176.000 -0.112 0.000 0.896 354 Q CA 0.154 55.937 55.803 -0.033 0.000 0.950 354 Q CB 0.172 28.902 28.738 -0.014 0.000 1.054 354 Q HN 0.362 nan 8.270 nan 0.000 0.482 355 M N -0.975 118.412 119.600 -0.355 0.000 2.292 355 M HA 0.248 4.728 4.480 -0.000 0.000 0.286 355 M C -0.670 175.463 176.300 -0.279 0.000 1.002 355 M CA -0.261 54.806 55.300 -0.388 0.000 1.029 355 M CB 0.572 32.801 32.600 -0.618 0.000 1.537 355 M HN 0.074 nan 8.290 nan 0.000 0.543 356 W N 1.740 122.889 121.300 -0.252 0.000 2.148 356 W HA 0.156 4.816 4.660 0.000 0.000 0.347 356 W C 0.050 176.647 176.519 0.130 0.000 1.288 356 W CA -0.287 57.069 57.345 0.018 0.000 1.252 356 W CB 0.152 29.622 29.460 0.016 0.000 1.156 356 W HN -0.023 nan 8.180 nan 0.000 0.580 357 I N 3.405 124.273 120.570 0.496 0.000 2.379 357 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 357 I C 0.754 177.125 176.117 0.423 0.000 1.063 357 I CA -0.301 61.231 61.300 0.386 0.000 1.351 357 I CB 0.101 38.347 38.000 0.409 0.000 1.410 357 I HN 0.347 nan 8.210 nan 0.000 0.505 358 S N 5.263 121.110 115.700 0.244 0.000 2.652 358 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 358 S C 0.942 175.543 174.600 0.002 0.000 1.243 358 S CA -0.723 57.578 58.200 0.168 0.000 0.999 358 S CB 1.733 64.986 63.200 0.087 0.000 0.973 358 S HN 0.733 nan 8.310 nan 0.000 0.544 359 K N 0.431 120.829 120.400 -0.004 0.000 2.148 359 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 359 K C 2.348 178.852 176.600 -0.159 0.000 1.050 359 K CA 1.584 57.728 56.287 -0.239 0.000 0.942 359 K CB -0.318 32.198 32.500 0.026 0.000 0.724 359 K HN 0.837 nan 8.250 nan 0.000 0.446 360 Q N 0.906 120.665 119.800 -0.068 0.000 2.084 360 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 360 Q C 1.487 177.444 176.000 -0.072 0.000 0.978 360 Q CA 1.898 57.668 55.803 -0.054 0.000 0.844 360 Q CB 0.008 28.730 28.738 -0.027 0.000 0.898 360 Q HN 0.376 nan 8.270 nan 0.000 0.426 361 E N -0.612 119.550 120.200 -0.062 0.000 2.077 361 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 361 E C 1.714 178.253 176.600 -0.102 0.000 0.989 361 E CA 1.207 57.574 56.400 -0.055 0.000 0.800 361 E CB -0.252 29.446 29.700 -0.003 0.000 0.746 361 E HN 0.477 nan 8.360 nan 0.000 0.452 362 Y N 2.353 122.451 120.300 -0.336 0.000 2.114 362 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 362 Y C 1.845 177.590 175.900 -0.258 0.000 1.143 362 Y CA 1.863 59.712 58.100 -0.419 0.000 1.135 362 Y CB -0.213 37.644 38.460 -1.004 0.000 0.980 362 Y HN -0.046 nan 8.280 nan 0.000 0.499 363 D N 0.236 120.500 120.400 -0.226 0.000 2.203 363 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 363 D C 1.924 178.095 176.300 -0.215 0.000 0.997 363 D CA 1.904 55.783 54.000 -0.200 0.000 0.863 363 D CB -0.153 40.596 40.800 -0.085 0.000 0.928 363 D HN 0.634 nan 8.370 nan 0.000 0.458 364 E N -0.287 119.803 120.200 -0.183 0.000 2.051 364 E HA 0.008 4.357 4.350 -0.000 0.000 0.189 364 E C 1.904 178.406 176.600 -0.164 0.000 0.979 364 E CA 0.786 57.101 56.400 -0.141 0.000 0.803 364 E CB 0.190 29.834 29.700 -0.094 0.000 0.761 364 E HN 0.068 nan 8.360 nan 0.000 0.451 365 S N -0.710 114.872 115.700 -0.197 0.000 2.506 365 S HA 0.277 4.747 4.470 -0.000 0.000 0.219 365 S C 0.662 175.129 174.600 -0.222 0.000 1.031 365 S CA 0.239 58.342 58.200 -0.162 0.000 0.911 365 S CB 1.159 64.302 63.200 -0.096 0.000 0.812 365 S HN 0.463 nan 8.310 nan 0.000 0.497 366 G N 2.012 110.551 108.800 -0.435 0.000 2.782 366 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.228 366 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.228 366 G C -2.461 172.318 174.900 -0.203 0.000 1.372 366 G CA -0.450 44.334 45.100 -0.526 0.000 0.862 366 G HN 0.130 nan 8.290 nan 0.000 0.547 367 P HA -0.099 nan 4.420 nan 0.000 0.217 367 P C 2.109 179.439 177.300 0.052 0.000 1.148 367 P CA 2.558 65.772 63.100 0.190 0.000 0.828 367 P CB -0.149 31.639 31.700 0.146 0.000 0.783 368 S N -1.497 114.217 115.700 0.024 0.000 2.603 368 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 368 S C 1.800 176.405 174.600 0.008 0.000 0.972 368 S CA 0.077 58.299 58.200 0.037 0.000 0.935 368 S CB -1.510 61.783 63.200 0.155 0.000 0.769 368 S HN 0.108 nan 8.310 nan 0.000 0.536 369 I N 0.883 121.453 120.570 0.000 0.000 2.454 369 I HA -0.123 4.047 4.170 -0.000 0.000 0.254 369 I C 2.285 178.398 176.117 -0.006 0.000 1.156 369 I CA 0.816 62.126 61.300 0.016 0.000 1.433 369 I CB -0.189 37.833 38.000 0.037 0.000 1.082 369 I HN 0.313 nan 8.210 nan 0.000 0.432 370 V N 1.453 121.312 119.914 -0.091 0.000 2.380 370 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 370 V C 2.377 178.390 176.094 -0.134 0.000 1.063 370 V CA 2.263 64.475 62.300 -0.145 0.000 1.055 370 V CB -0.823 30.875 31.823 -0.207 0.000 0.657 370 V HN 0.525 nan 8.190 nan 0.000 0.455 371 H N 0.948 120.054 119.070 0.060 0.000 2.423 371 H HA -0.101 4.455 4.556 0.000 0.000 0.297 371 H C 2.383 177.758 175.328 0.079 0.000 1.075 371 H CA 1.900 57.984 56.048 0.061 0.000 1.342 371 H CB -0.177 29.611 29.762 0.044 0.000 1.395 371 H HN 0.624 nan 8.280 nan 0.000 0.530 372 R N 0.433 121.021 120.500 0.146 0.000 2.265 372 R HA 0.095 4.435 4.340 -0.000 0.000 0.194 372 R C 1.521 177.870 176.300 0.082 0.000 0.931 372 R CA 0.231 56.377 56.100 0.076 0.000 1.032 372 R CB 0.291 30.605 30.300 0.024 0.000 0.980 372 R HN -0.027 nan 8.270 nan 0.000 0.497 373 K N 0.507 120.984 120.400 0.128 0.000 2.202 373 K HA 0.152 4.472 4.320 -0.000 0.000 0.201 373 K C 0.118 176.888 176.600 0.283 0.000 1.051 373 K CA 0.539 56.933 56.287 0.179 0.000 0.977 373 K CB 0.617 33.187 32.500 0.118 0.000 0.792 373 K HN 0.114 nan 8.250 nan 0.000 0.469 374 C N 3.020 122.379 119.300 0.099 0.000 2.566 374 C HA 0.420 4.880 4.460 -0.000 0.000 0.300 374 C C 0.208 175.242 174.990 0.072 0.000 1.147 374 C CA -1.521 57.429 59.018 -0.114 0.000 1.644 374 C CB -2.019 25.410 27.740 -0.518 0.000 1.691 374 C HN 0.231 nan 8.230 nan 0.000 0.440 375 F N 0.000 119.973 119.950 0.038 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.018 58.000 0.031 0.000 1.383 375 F CB 0.000 39.007 39.000 0.012 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574