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 3ilv_1_A DATA FIRST_RESID 2 DATA SEQUENCE STIRIGGAAV NQTPIDWENN VKNILDAIEE AKNANVEILC LPELCITGYG DATA SEQUENCE CEDLFLTDWV AETAIEYCFE IAASCTDITV SLGLPXRIAG ITYNCVCLVE DATA SEQUENCE NGIVKGFSAK QFLANEGVHY ETRWFTAWPR NHTTTFLYND VKYPFGDVLY DATA SEQUENCE NVKDARIGFE ICEDXXXXXX XXXXHYEKGA TLVLNPSASH FAFGKSAIRY DATA SEQUENCE DLVIGGSERF DCTYVYANLL GNEAGRXIYD GEVLIAHKGK LIQRNDRLSF DATA SEQUENCE KNVNLIYADI ATXXXXXXXX XXXXXXLEKE FEFWEATSLG LFDYXRKSRS DATA SEQUENCE KGFVLSLSGG ADSSACAIXV AEXIRKGLKE LGLTAFLQKS NXETLFDLPA DATA SEQUENCE LQHLPFEEQA KKITAVFLTT AYQSTRNSGD ETYTSAKTLA ESIGATFYNW DATA SEQUENCE SVDEEIEQYK ATIENVIERP LTWEKDDITL QNIQARGRAP IIWXLTNVKQ DATA SEQUENCE ALLITTSNRS EGDVGYATXD GDTAGGIAPI AGVDKDFIRS WLRWAEKNRN DATA SEQUENCE QHGLHIVNXX XXXXXXXXXX XXXXXXXDLX PYDVLARIER KAIKERLSPV DATA SEQUENCE QVYTALLTEG PYTKNEFKYW VKKFFRLWSI NQWKRERLAP SFHXDDFNID DATA SEQUENCE PRSWYRFPIL SSGFAKELND LDQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 T N 2.207 116.756 114.554 -0.008 0.000 2.883 3 T HA 0.789 5.140 4.350 0.002 0.000 0.296 3 T C -0.726 173.965 174.700 -0.016 0.000 1.117 3 T CA -0.833 61.257 62.100 -0.016 0.000 1.006 3 T CB 1.702 70.562 68.868 -0.013 0.000 1.191 3 T HN 0.734 nan 8.240 nan 0.000 0.508 4 I N 0.531 121.088 120.570 -0.023 0.000 2.509 4 I HA 0.597 4.768 4.170 0.002 0.000 0.293 4 I C -0.363 175.745 176.117 -0.014 0.000 1.020 4 I CA -1.323 59.965 61.300 -0.020 0.000 1.088 4 I CB 1.804 39.792 38.000 -0.019 0.000 1.267 4 I HN 0.789 nan 8.210 nan 0.000 0.430 5 R N 8.143 128.634 120.500 -0.016 0.000 2.205 5 R HA 0.465 4.806 4.340 0.002 0.000 0.342 5 R C -1.270 175.033 176.300 0.004 0.000 1.058 5 R CA -0.494 55.604 56.100 -0.003 0.000 0.904 5 R CB 0.411 30.677 30.300 -0.057 0.000 1.089 5 R HN 0.510 nan 8.270 nan 0.000 0.471 6 I N 3.501 124.097 120.570 0.044 0.000 2.412 6 I HA 0.514 4.685 4.170 0.002 0.000 0.296 6 I C 0.754 176.934 176.117 0.104 0.000 0.987 6 I CA -0.490 60.839 61.300 0.047 0.000 1.180 6 I CB 1.347 39.369 38.000 0.037 0.000 1.340 6 I HN 0.791 nan 8.210 nan 0.000 0.455 7 G N 2.836 111.689 108.800 0.087 0.000 2.733 7 G HA2 0.808 4.769 3.960 0.002 0.000 0.288 7 G HA3 0.808 4.769 3.960 0.002 0.000 0.288 7 G C -1.103 173.847 174.900 0.085 0.000 1.373 7 G CA -0.791 44.388 45.100 0.132 0.000 0.895 7 G HN 0.850 nan 8.290 nan 0.000 0.479 8 G N -1.623 107.234 108.800 0.094 0.000 2.696 8 G HA2 0.839 4.800 3.960 0.002 0.000 0.295 8 G HA3 0.839 4.800 3.960 0.002 0.000 0.295 8 G C -1.173 173.765 174.900 0.063 0.000 1.398 8 G CA 0.199 45.337 45.100 0.063 0.000 0.920 8 G HN 1.582 nan 8.290 nan 0.000 0.492 9 A N -0.263 122.579 122.820 0.037 0.000 2.486 9 A HA 0.952 5.273 4.320 0.002 0.000 0.300 9 A C -0.189 177.404 177.584 0.015 0.000 1.048 9 A CA -0.033 52.026 52.037 0.037 0.000 0.696 9 A CB 1.640 20.662 19.000 0.037 0.000 1.278 9 A HN 2.182 nan 8.150 nan 0.000 0.405 10 A N 0.843 123.679 122.820 0.027 0.000 2.312 10 A HA 0.778 5.099 4.320 0.002 0.000 0.326 10 A C -0.086 177.505 177.584 0.011 0.000 1.172 10 A CA -0.092 51.954 52.037 0.015 0.000 0.821 10 A CB 0.666 19.692 19.000 0.043 0.000 1.166 10 A HN 2.173 nan 8.150 nan 0.000 0.493 11 V N 0.121 120.029 119.914 -0.010 0.000 2.789 11 V HA 0.542 4.663 4.120 0.002 0.000 0.311 11 V C -0.414 175.666 176.094 -0.023 0.000 1.073 11 V CA -0.948 61.344 62.300 -0.012 0.000 0.921 11 V CB 1.688 33.497 31.823 -0.024 0.000 1.009 11 V HN 0.904 nan 8.190 nan 0.000 0.426 12 N N 3.329 122.020 118.700 -0.014 0.000 2.602 12 N HA 0.298 5.039 4.740 0.002 0.000 0.238 12 N C -0.054 175.428 175.510 -0.046 0.000 1.084 12 N CA -0.556 52.482 53.050 -0.021 0.000 0.952 12 N CB 0.483 38.965 38.487 -0.008 0.000 1.244 12 N HN 0.779 nan 8.380 nan 0.000 0.512 13 Q N 1.115 120.876 119.800 -0.065 0.000 2.185 13 Q HA 0.462 4.803 4.340 0.002 0.000 0.225 13 Q C -0.426 175.514 176.000 -0.100 0.000 0.983 13 Q CA -0.268 55.481 55.803 -0.090 0.000 0.950 13 Q CB 1.540 30.217 28.738 -0.101 0.000 1.176 13 Q HN 0.401 nan 8.270 nan 0.000 0.510 14 T N 1.148 115.618 114.554 -0.139 0.000 2.933 14 T HA 0.373 4.724 4.350 0.002 0.000 0.305 14 T C -2.691 171.873 174.700 -0.227 0.000 1.092 14 T CA -1.303 60.702 62.100 -0.158 0.000 1.008 14 T CB 1.773 70.543 68.868 -0.163 0.000 1.102 14 T HN 0.234 nan 8.240 nan 0.000 0.469 15 P HA 0.065 nan 4.420 nan 0.000 0.255 15 P C 1.179 178.214 177.300 -0.441 0.000 1.161 15 P CA 0.369 63.270 63.100 -0.332 0.000 0.768 15 P CB -0.522 30.997 31.700 -0.303 0.000 0.746 16 I N -0.658 119.530 120.570 -0.636 0.000 6.220 16 I HA -0.323 3.848 4.170 0.002 0.000 0.127 16 I C -0.117 175.334 176.117 -1.110 0.000 1.787 16 I CA 0.743 61.375 61.300 -1.114 0.000 2.227 16 I CB -1.447 36.077 38.000 -0.793 0.000 3.387 16 I HN 0.235 nan 8.210 nan 0.000 0.224 17 D N 1.382 121.390 120.400 -0.653 0.000 2.558 17 D HA 0.165 4.805 4.640 0.002 0.000 0.221 17 D C 1.013 177.124 176.300 -0.316 0.000 1.143 17 D CA -0.404 53.358 54.000 -0.397 0.000 1.010 17 D CB -0.219 40.437 40.800 -0.241 0.000 1.068 17 D HN 0.593 nan 8.370 nan 0.000 0.511 18 W N 1.649 122.895 121.300 -0.089 0.000 2.321 18 W HA -0.181 4.480 4.660 0.002 0.000 0.306 18 W C 2.245 178.611 176.519 -0.255 0.000 1.217 18 W CA 0.794 57.999 57.345 -0.233 0.000 1.257 18 W CB -0.282 29.031 29.460 -0.244 0.000 1.145 18 W HN 0.370 nan 8.180 nan 0.000 0.509 19 E N 0.884 121.127 120.200 0.072 0.000 2.058 19 E HA -0.307 4.044 4.350 0.002 0.000 0.194 19 E C 2.203 178.789 176.600 -0.022 0.000 0.997 19 E CA 1.622 58.033 56.400 0.019 0.000 0.801 19 E CB -0.560 29.163 29.700 0.039 0.000 0.746 19 E HN 0.285 nan 8.360 nan 0.000 0.450 20 N N 0.210 118.884 118.700 -0.043 0.000 2.135 20 N HA -0.154 4.587 4.740 0.002 0.000 0.186 20 N C 1.491 176.966 175.510 -0.058 0.000 1.027 20 N CA 1.436 54.455 53.050 -0.052 0.000 0.849 20 N CB -0.208 38.235 38.487 -0.073 0.000 1.002 20 N HN 0.126 nan 8.380 nan 0.000 0.425 21 N N 0.787 119.439 118.700 -0.080 0.000 2.084 21 N HA -0.098 4.643 4.740 0.002 0.000 0.190 21 N C 1.889 177.366 175.510 -0.055 0.000 1.030 21 N CA 0.926 53.932 53.050 -0.073 0.000 0.849 21 N CB -0.630 37.802 38.487 -0.092 0.000 1.012 21 N HN 0.097 nan 8.380 nan 0.000 0.423 22 V N 1.255 121.122 119.914 -0.078 0.000 2.453 22 V HA -0.130 3.991 4.120 0.002 0.000 0.247 22 V C 2.358 178.429 176.094 -0.038 0.000 1.048 22 V CA 1.225 63.476 62.300 -0.082 0.000 1.049 22 V CB -0.437 31.265 31.823 -0.200 0.000 0.672 22 V HN 0.341 nan 8.190 nan 0.000 0.457 23 K N 0.498 120.879 120.400 -0.031 0.000 2.057 23 K HA -0.208 4.113 4.320 0.002 0.000 0.207 23 K C 2.012 178.610 176.600 -0.004 0.000 1.049 23 K CA 1.782 58.064 56.287 -0.008 0.000 0.931 23 K CB -0.151 32.347 32.500 -0.003 0.000 0.714 23 K HN 0.412 nan 8.250 nan 0.000 0.440 24 N N 1.081 119.774 118.700 -0.012 0.000 2.120 24 N HA -0.137 4.604 4.740 0.002 0.000 0.188 24 N C 1.885 177.393 175.510 -0.004 0.000 1.024 24 N CA 1.279 54.326 53.050 -0.005 0.000 0.852 24 N CB -0.211 38.268 38.487 -0.013 0.000 1.003 24 N HN 0.259 nan 8.380 nan 0.000 0.424 25 I N 0.923 121.486 120.570 -0.012 0.000 2.142 25 I HA -0.230 3.941 4.170 0.002 0.000 0.240 25 I C 2.046 178.161 176.117 -0.003 0.000 1.078 25 I CA 0.874 62.168 61.300 -0.011 0.000 1.343 25 I CB -0.225 37.766 38.000 -0.015 0.000 1.046 25 I HN 0.054 nan 8.210 nan 0.000 0.405 26 L N 0.116 121.340 121.223 0.001 0.000 2.083 26 L HA -0.238 4.103 4.340 0.002 0.000 0.209 26 L C 2.095 178.972 176.870 0.011 0.000 1.083 26 L CA 1.173 56.018 54.840 0.009 0.000 0.752 26 L CB -0.710 41.358 42.059 0.016 0.000 0.899 26 L HN 0.283 nan 8.230 nan 0.000 0.433 27 D N 0.164 120.572 120.400 0.013 0.000 2.144 27 D HA -0.118 4.523 4.640 0.002 0.000 0.200 27 D C 2.253 178.565 176.300 0.021 0.000 0.978 27 D CA 1.416 55.428 54.000 0.019 0.000 0.833 27 D CB 0.023 40.837 40.800 0.023 0.000 0.961 27 D HN 0.288 nan 8.370 nan 0.000 0.470 28 A N 0.754 123.585 122.820 0.018 0.000 1.902 28 A HA -0.140 4.181 4.320 0.002 0.000 0.217 28 A C 2.360 179.954 177.584 0.017 0.000 1.181 28 A CA 0.910 52.961 52.037 0.022 0.000 0.623 28 A CB -0.718 18.291 19.000 0.015 0.000 0.818 28 A HN 0.194 nan 8.150 nan 0.000 0.443 29 I N -0.693 119.880 120.570 0.006 0.000 2.286 29 I HA -0.243 3.928 4.170 0.002 0.000 0.248 29 I C 2.554 178.671 176.117 -0.001 0.000 1.115 29 I CA 1.720 63.019 61.300 -0.002 0.000 1.392 29 I CB -0.240 37.756 38.000 -0.006 0.000 1.065 29 I HN 0.536 nan 8.210 nan 0.000 0.418 30 E N 1.119 121.322 120.200 0.007 0.000 2.072 30 E HA -0.233 4.118 4.350 0.002 0.000 0.191 30 E C 2.002 178.607 176.600 0.008 0.000 0.985 30 E CA 1.164 57.568 56.400 0.007 0.000 0.801 30 E CB 0.081 29.789 29.700 0.014 0.000 0.750 30 E HN 0.484 nan 8.360 nan 0.000 0.452 31 E N 0.222 120.434 120.200 0.020 0.000 2.077 31 E HA -0.207 4.144 4.350 0.002 0.000 0.193 31 E C 2.076 178.685 176.600 0.015 0.000 0.989 31 E CA 0.892 57.311 56.400 0.033 0.000 0.800 31 E CB -0.145 29.590 29.700 0.058 0.000 0.746 31 E HN 0.335 nan 8.360 nan 0.000 0.452 32 A N 1.839 124.662 122.820 0.005 0.000 1.877 32 A HA -0.235 4.086 4.320 0.002 0.000 0.216 32 A C 2.006 179.541 177.584 -0.081 0.000 1.186 32 A CA 1.620 53.635 52.037 -0.037 0.000 0.620 32 A CB -0.349 18.640 19.000 -0.019 0.000 0.822 32 A HN 0.050 nan 8.150 nan 0.000 0.443 33 K N -0.352 120.018 120.400 -0.050 0.000 2.097 33 K HA -0.136 4.185 4.320 0.002 0.000 0.206 33 K C 1.770 178.335 176.600 -0.057 0.000 1.049 33 K CA 1.336 57.592 56.287 -0.052 0.000 0.933 33 K CB -0.220 32.263 32.500 -0.029 0.000 0.717 33 K HN 0.389 nan 8.250 nan 0.000 0.442 34 N N 0.810 119.484 118.700 -0.042 0.000 2.149 34 N HA -0.145 4.596 4.740 0.002 0.000 0.188 34 N C 1.277 176.749 175.510 -0.064 0.000 1.019 34 N CA 1.398 54.428 53.050 -0.033 0.000 0.857 34 N CB -0.146 38.338 38.487 -0.006 0.000 0.997 34 N HN 0.176 nan 8.380 nan 0.000 0.426 35 A N -0.009 122.736 122.820 -0.125 0.000 2.337 35 A HA 0.196 4.517 4.320 0.002 0.000 0.227 35 A C 0.151 177.563 177.584 -0.288 0.000 1.259 35 A CA -0.216 51.677 52.037 -0.240 0.000 0.870 35 A CB -0.556 18.159 19.000 -0.475 0.000 0.927 35 A HN 0.378 nan 8.150 nan 0.000 0.497 36 N N -1.295 117.297 118.700 -0.180 0.000 2.735 36 N HA -0.135 4.606 4.740 0.002 0.000 0.248 36 N C -0.404 175.000 175.510 -0.176 0.000 1.083 36 N CA 0.688 53.651 53.050 -0.145 0.000 0.703 36 N CB -1.573 36.849 38.487 -0.108 0.000 1.005 36 N HN 0.242 nan 8.380 nan 0.000 0.550 37 V N 0.630 120.415 119.914 -0.215 0.000 2.585 37 V HA -0.041 4.080 4.120 0.002 0.000 0.296 37 V C 1.543 177.578 176.094 -0.099 0.000 1.035 37 V CA 0.540 62.731 62.300 -0.182 0.000 1.084 37 V CB 1.274 33.004 31.823 -0.156 0.000 0.953 37 V HN 0.300 nan 8.190 nan 0.000 0.483 38 E N 4.186 124.342 120.200 -0.072 0.000 2.166 38 E HA 0.235 4.586 4.350 0.002 0.000 0.192 38 E C -0.082 176.490 176.600 -0.047 0.000 0.967 38 E CA 0.595 56.963 56.400 -0.053 0.000 0.840 38 E CB 0.492 30.166 29.700 -0.043 0.000 0.795 38 E HN 0.590 nan 8.360 nan 0.000 0.470 39 I N 1.761 122.306 120.570 -0.041 0.000 2.499 39 I HA 0.282 4.453 4.170 0.002 0.000 0.288 39 I C -1.327 174.773 176.117 -0.028 0.000 1.048 39 I CA -1.038 60.236 61.300 -0.044 0.000 1.062 39 I CB 2.173 40.144 38.000 -0.049 0.000 1.238 39 I HN -0.039 nan 8.210 nan 0.000 0.426 40 L N 7.334 128.539 121.223 -0.031 0.000 2.349 40 L HA 0.559 4.900 4.340 0.002 0.000 0.278 40 L C -0.857 176.007 176.870 -0.011 0.000 0.996 40 L CA -0.186 54.648 54.840 -0.011 0.000 0.825 40 L CB 1.522 43.575 42.059 -0.011 0.000 1.243 40 L HN 0.775 nan 8.230 nan 0.000 0.412 41 C N 6.458 125.760 119.300 0.003 0.000 2.307 41 C HA 0.682 5.143 4.460 0.002 0.000 0.340 41 C C -0.149 174.836 174.990 -0.009 0.000 1.275 41 C CA -0.744 58.280 59.018 0.009 0.000 1.811 41 C CB -0.672 27.074 27.740 0.009 0.000 2.372 41 C HN 0.851 nan 8.230 nan 0.000 0.531 42 L N 6.435 127.643 121.223 -0.026 0.000 2.313 42 L HA 0.578 4.919 4.340 0.002 0.000 0.268 42 L C -2.023 174.797 176.870 -0.084 0.000 1.010 42 L CA -1.994 52.817 54.840 -0.049 0.000 0.814 42 L CB 1.757 43.786 42.059 -0.050 0.000 1.304 42 L HN 0.405 nan 8.230 nan 0.000 0.441 43 P HA 0.008 nan 4.420 nan 0.000 0.271 43 P C -0.926 176.294 177.300 -0.134 0.000 1.244 43 P CA -0.406 62.612 63.100 -0.137 0.000 0.793 43 P CB 0.415 32.032 31.700 -0.137 0.000 0.984 44 E N 1.499 121.615 120.200 -0.141 0.000 2.414 44 E HA 0.007 4.358 4.350 0.002 0.000 0.263 44 E C 0.154 176.720 176.600 -0.057 0.000 1.000 44 E CA -0.191 56.142 56.400 -0.112 0.000 0.914 44 E CB -0.304 29.350 29.700 -0.077 0.000 0.948 44 E HN 0.353 nan 8.360 nan 0.000 0.444 45 L N 3.583 124.767 121.223 -0.066 0.000 3.905 45 L HA -0.384 3.956 4.340 0.002 0.000 0.437 45 L C 1.594 178.465 176.870 0.002 0.000 1.152 45 L CA 0.403 55.235 54.840 -0.014 0.000 0.935 45 L CB -2.369 39.731 42.059 0.069 0.000 1.841 45 L HN 0.810 nan 8.230 nan 0.000 0.998 46 C N -2.752 116.524 119.300 -0.040 0.000 2.419 46 C HA -0.102 4.359 4.460 0.002 0.000 0.281 46 C C 2.353 177.335 174.990 -0.014 0.000 1.336 46 C CA 0.765 59.757 59.018 -0.043 0.000 1.770 46 C CB -0.789 26.914 27.740 -0.061 0.000 1.929 46 C HN 0.667 nan 8.230 nan 0.000 0.509 47 I N 2.644 123.230 120.570 0.027 0.000 2.202 47 I HA -0.157 4.014 4.170 0.002 0.000 0.242 47 I C 2.957 179.146 176.117 0.119 0.000 1.091 47 I CA 2.295 63.654 61.300 0.097 0.000 1.368 47 I CB -0.569 37.532 38.000 0.167 0.000 1.058 47 I HN 0.594 nan 8.210 nan 0.000 0.410 48 T N -1.922 112.698 114.554 0.109 0.000 3.051 48 T HA 0.387 4.738 4.350 0.002 0.000 0.255 48 T C 0.992 175.607 174.700 -0.141 0.000 1.085 48 T CA 0.348 62.429 62.100 -0.032 0.000 1.109 48 T CB 0.178 69.137 68.868 0.153 0.000 0.921 48 T HN 0.561 nan 8.240 nan 0.000 0.488 49 G N 0.269 109.044 108.800 -0.042 0.000 2.692 49 G HA2 -0.166 3.795 3.960 0.002 0.000 0.686 49 G HA3 -0.166 3.795 3.960 0.002 0.000 0.686 49 G C -0.206 174.722 174.900 0.048 0.000 1.243 49 G CA -0.127 44.938 45.100 -0.058 0.000 0.782 49 G HN 0.262 nan 8.290 nan 0.000 0.625 50 Y N 1.257 121.522 120.300 -0.059 0.000 2.220 50 Y HA 0.235 4.786 4.550 0.002 0.000 0.291 50 Y C 2.509 178.463 175.900 0.090 0.000 1.129 50 Y CA 2.523 60.661 58.100 0.064 0.000 1.161 50 Y CB -0.037 38.405 38.460 -0.030 0.000 0.997 50 Y HN 0.895 nan 8.280 nan 0.000 0.522 51 G N -1.170 107.667 108.800 0.062 0.000 3.452 51 G HA2 0.006 3.967 3.960 0.002 0.000 0.258 51 G HA3 0.006 3.967 3.960 0.002 0.000 0.258 51 G C 0.633 175.295 174.900 -0.397 0.000 1.305 51 G CA 0.197 45.243 45.100 -0.088 0.000 1.514 51 G HN 0.500 nan 8.290 nan 0.000 0.593 52 C N 0.181 119.021 119.300 -0.767 0.000 2.472 52 C HA 0.081 4.542 4.460 0.002 0.000 0.278 52 C C 1.653 175.980 174.990 -1.106 0.000 1.447 52 C CA -0.351 58.026 59.018 -1.070 0.000 1.773 52 C CB -0.838 25.869 27.740 -1.722 0.000 1.793 52 C HN 0.704 nan 8.230 nan 0.000 0.544 53 E N 0.626 120.102 120.200 -1.206 0.000 3.401 53 E HA -0.288 4.063 4.350 0.002 0.000 0.352 53 E C 0.291 176.213 176.600 -1.129 0.000 1.523 53 E CA 1.739 57.451 56.400 -1.146 0.000 1.794 53 E CB -1.309 28.148 29.700 -0.405 0.000 1.792 53 E HN 0.348 nan 8.360 nan 0.000 0.471 54 D N 1.086 121.257 120.400 -0.381 0.000 2.384 54 D HA -0.024 4.617 4.640 0.002 0.000 0.222 54 D C 1.965 178.097 176.300 -0.280 0.000 0.976 54 D CA 0.472 54.383 54.000 -0.148 0.000 0.915 54 D CB -0.273 40.548 40.800 0.034 0.000 0.896 54 D HN 0.220 nan 8.370 nan 0.000 0.523 55 L N -0.505 120.426 121.223 -0.486 0.000 2.265 55 L HA -0.131 4.210 4.340 0.002 0.000 0.215 55 L C 1.630 178.208 176.870 -0.486 0.000 1.117 55 L CA 0.464 55.004 54.840 -0.500 0.000 0.782 55 L CB -0.240 41.457 42.059 -0.603 0.000 0.914 55 L HN -0.004 nan 8.230 nan 0.000 0.441 56 F N -0.308 119.339 119.950 -0.506 0.000 2.546 56 F HA -0.093 4.435 4.527 0.002 0.000 0.298 56 F C 1.950 177.576 175.800 -0.291 0.000 1.120 56 F CA 0.712 58.443 58.000 -0.449 0.000 1.456 56 F CB -0.582 38.013 39.000 -0.676 0.000 1.088 56 F HN 0.021 nan 8.300 nan 0.000 0.572 57 L N -0.597 120.600 121.223 -0.044 0.000 2.509 57 L HA 0.038 4.379 4.340 0.002 0.000 0.222 57 L C 1.182 178.019 176.870 -0.055 0.000 1.123 57 L CA 0.218 55.055 54.840 -0.005 0.000 0.856 57 L CB -0.840 41.246 42.059 0.046 0.000 0.985 57 L HN 0.053 nan 8.230 nan 0.000 0.456 58 T N -4.479 109.978 114.554 -0.162 0.000 2.904 58 T HA 0.093 4.444 4.350 0.002 0.000 0.290 58 T C 0.733 175.327 174.700 -0.177 0.000 1.018 58 T CA -0.701 61.271 62.100 -0.214 0.000 1.075 58 T CB 1.588 70.084 68.868 -0.620 0.000 0.986 58 T HN -0.047 nan 8.240 nan 0.000 0.523 59 D N 0.709 121.093 120.400 -0.026 0.000 2.162 59 D HA -0.036 4.605 4.640 0.002 0.000 0.203 59 D C 1.980 178.332 176.300 0.086 0.000 0.967 59 D CA 0.990 55.020 54.000 0.050 0.000 0.840 59 D CB -0.094 40.775 40.800 0.114 0.000 0.972 59 D HN 0.877 nan 8.370 nan 0.000 0.482 60 W N 1.283 122.628 121.300 0.075 0.000 2.402 60 W HA -0.059 4.602 4.660 0.002 0.000 0.286 60 W C 1.457 178.049 176.519 0.123 0.000 1.221 60 W CA 0.239 57.630 57.345 0.077 0.000 1.257 60 W CB -1.188 28.311 29.460 0.064 0.000 1.120 60 W HN -0.220 nan 8.180 nan 0.000 0.551 61 V N 2.579 122.254 119.914 -0.398 0.000 2.343 61 V HA -0.283 3.838 4.120 0.002 0.000 0.247 61 V C 3.068 179.241 176.094 0.133 0.000 1.051 61 V CA 2.873 65.083 62.300 -0.150 0.000 1.036 61 V CB -1.444 30.129 31.823 -0.417 0.000 0.654 61 V HN 0.267 nan 8.190 nan 0.000 0.451 62 A N -0.311 122.549 122.820 0.066 0.000 1.898 62 A HA -0.229 4.092 4.320 0.002 0.000 0.216 62 A C 2.142 179.792 177.584 0.110 0.000 1.181 62 A CA 1.814 53.916 52.037 0.109 0.000 0.620 62 A CB -0.442 18.608 19.000 0.083 0.000 0.819 62 A HN 0.643 nan 8.150 nan 0.000 0.442 63 E N -0.792 119.480 120.200 0.120 0.000 2.077 63 E HA -0.125 4.226 4.350 0.002 0.000 0.193 63 E C 2.010 178.639 176.600 0.049 0.000 0.989 63 E CA 1.595 58.068 56.400 0.122 0.000 0.800 63 E CB -0.347 29.436 29.700 0.139 0.000 0.746 63 E HN 0.571 nan 8.360 nan 0.000 0.452 64 T N 0.855 115.412 114.554 0.004 0.000 2.821 64 T HA -0.095 4.256 4.350 0.002 0.000 0.267 64 T C 2.013 176.541 174.700 -0.287 0.000 1.046 64 T CA 1.075 63.023 62.100 -0.254 0.000 1.139 64 T CB -0.177 68.451 68.868 -0.400 0.000 0.871 64 T HN 0.248 nan 8.240 nan 0.000 0.454 65 A N 1.123 123.918 122.820 -0.042 0.000 1.902 65 A HA 0.013 4.334 4.320 0.002 0.000 0.217 65 A C 2.272 179.917 177.584 0.101 0.000 1.181 65 A CA 1.176 53.307 52.037 0.156 0.000 0.623 65 A CB -0.762 18.416 19.000 0.296 0.000 0.818 65 A HN 0.535 nan 8.150 nan 0.000 0.443 66 I N -0.465 120.133 120.570 0.046 0.000 2.493 66 I HA -0.197 3.974 4.170 0.002 0.000 0.254 66 I C 2.177 178.344 176.117 0.084 0.000 1.160 66 I CA 1.327 62.639 61.300 0.020 0.000 1.445 66 I CB -0.163 37.814 38.000 -0.039 0.000 1.086 66 I HN 0.441 nan 8.210 nan 0.000 0.433 67 E N -0.201 120.012 120.200 0.022 0.000 2.106 67 E HA -0.230 4.121 4.350 0.002 0.000 0.192 67 E C 1.876 178.447 176.600 -0.048 0.000 0.984 67 E CA 1.203 57.595 56.400 -0.014 0.000 0.806 67 E CB -0.124 29.457 29.700 -0.199 0.000 0.750 67 E HN 0.536 nan 8.360 nan 0.000 0.458 68 Y N 0.201 120.500 120.300 -0.002 0.000 2.314 68 Y HA -0.178 4.373 4.550 0.002 0.000 0.293 68 Y C 2.510 178.427 175.900 0.028 0.000 1.129 68 Y CA 0.253 58.357 58.100 0.006 0.000 1.201 68 Y CB -0.713 37.739 38.460 -0.014 0.000 0.999 68 Y HN 0.194 nan 8.280 nan 0.000 0.541 69 C N -0.260 119.131 119.300 0.152 0.000 2.413 69 C HA -0.264 4.196 4.460 0.002 0.000 0.277 69 C C 2.655 177.588 174.990 -0.094 0.000 1.228 69 C CA 1.222 60.235 59.018 -0.009 0.000 1.731 69 C CB -1.519 26.162 27.740 -0.098 0.000 2.042 69 C HN 0.496 nan 8.230 nan 0.000 0.468 70 F N 1.017 120.959 119.950 -0.013 0.000 2.186 70 F HA -0.030 4.498 4.527 0.002 0.000 0.299 70 F C 2.482 178.306 175.800 0.039 0.000 1.090 70 F CA 1.974 59.978 58.000 0.006 0.000 1.307 70 F CB -0.510 38.506 39.000 0.025 0.000 1.019 70 F HN 0.357 nan 8.300 nan 0.000 0.489 71 E N 0.320 120.650 120.200 0.217 0.000 2.077 71 E HA -0.196 4.155 4.350 0.002 0.000 0.193 71 E C 2.309 178.985 176.600 0.126 0.000 0.989 71 E CA 1.312 57.811 56.400 0.165 0.000 0.800 71 E CB -0.240 29.566 29.700 0.177 0.000 0.746 71 E HN 0.407 nan 8.360 nan 0.000 0.452 72 I N 1.087 121.724 120.570 0.111 0.000 2.226 72 I HA -0.265 3.906 4.170 0.002 0.000 0.245 72 I C 2.548 178.675 176.117 0.015 0.000 1.100 72 I CA 0.805 62.140 61.300 0.058 0.000 1.374 72 I CB -0.320 37.702 38.000 0.036 0.000 1.057 72 I HN 0.083 nan 8.210 nan 0.000 0.413 73 A N 0.925 123.735 122.820 -0.017 0.000 1.948 73 A HA -0.272 4.048 4.320 0.002 0.000 0.220 73 A C 2.523 180.111 177.584 0.007 0.000 1.177 73 A CA 2.060 54.067 52.037 -0.050 0.000 0.636 73 A CB -0.854 18.077 19.000 -0.116 0.000 0.815 73 A HN 0.466 nan 8.150 nan 0.000 0.449 74 A N -0.973 121.877 122.820 0.050 0.000 2.024 74 A HA -0.033 4.288 4.320 0.002 0.000 0.220 74 A C 2.221 179.827 177.584 0.037 0.000 1.164 74 A CA 1.904 53.976 52.037 0.057 0.000 0.643 74 A CB -0.540 18.506 19.000 0.077 0.000 0.806 74 A HN 0.446 nan 8.150 nan 0.000 0.451 75 S N -1.529 114.189 115.700 0.029 0.000 2.575 75 S HA 0.013 4.484 4.470 0.002 0.000 0.215 75 S C 0.589 175.192 174.600 0.005 0.000 0.966 75 S CA 0.020 58.232 58.200 0.020 0.000 0.911 75 S CB -0.307 62.907 63.200 0.023 0.000 0.780 75 S HN 0.585 nan 8.310 nan 0.000 0.514 76 C N 4.383 123.680 119.300 -0.005 0.000 3.089 76 C HA 0.260 4.721 4.460 0.002 0.000 0.548 76 C C 1.264 176.245 174.990 -0.015 0.000 1.205 76 C CA -1.081 57.926 59.018 -0.020 0.000 1.398 76 C CB -2.370 25.345 27.740 -0.041 0.000 1.764 76 C HN 0.508 nan 8.230 nan 0.000 0.638 77 T N -2.169 112.381 114.554 -0.007 0.000 2.817 77 T HA 0.340 4.691 4.350 0.002 0.000 0.293 77 T C 0.212 174.905 174.700 -0.012 0.000 0.964 77 T CA -0.066 62.031 62.100 -0.004 0.000 1.085 77 T CB 0.945 69.815 68.868 0.003 0.000 0.921 77 T HN 0.515 nan 8.240 nan 0.000 0.502 78 D N 0.404 120.797 120.400 -0.012 0.000 2.723 78 D HA -0.179 4.462 4.640 0.002 0.000 0.236 78 D C -0.450 175.834 176.300 -0.027 0.000 1.138 78 D CA 1.126 55.115 54.000 -0.017 0.000 0.676 78 D CB -1.432 39.359 40.800 -0.016 0.000 1.069 78 D HN 0.894 nan 8.370 nan 0.000 0.430 79 I N -1.399 119.152 120.570 -0.030 0.000 2.897 79 I HA 0.326 4.497 4.170 0.002 0.000 0.299 79 I C -1.183 174.906 176.117 -0.047 0.000 1.527 79 I CA -0.514 60.762 61.300 -0.040 0.000 0.979 79 I CB 1.931 39.907 38.000 -0.040 0.000 1.360 79 I HN -0.087 nan 8.210 nan 0.000 0.495 80 T N 4.750 119.270 114.554 -0.056 0.000 2.807 80 T HA 0.718 5.069 4.350 0.002 0.000 0.279 80 T C -0.993 173.661 174.700 -0.077 0.000 0.993 80 T CA -0.425 61.630 62.100 -0.076 0.000 0.970 80 T CB 1.664 70.481 68.868 -0.083 0.000 0.950 80 T HN 0.317 nan 8.240 nan 0.000 0.441 81 V N 2.416 122.276 119.914 -0.091 0.000 2.925 81 V HA 0.711 4.832 4.120 0.002 0.000 0.311 81 V C -0.169 175.871 176.094 -0.090 0.000 1.104 81 V CA -1.131 61.123 62.300 -0.076 0.000 0.954 81 V CB 2.399 34.182 31.823 -0.067 0.000 1.022 81 V HN 0.999 nan 8.190 nan 0.000 0.427 82 S N 3.908 119.579 115.700 -0.048 0.000 2.509 82 S HA 0.902 5.373 4.470 0.002 0.000 0.297 82 S C -1.008 173.527 174.600 -0.109 0.000 1.118 82 S CA -0.640 57.530 58.200 -0.049 0.000 1.074 82 S CB 1.312 64.575 63.200 0.105 0.000 1.038 82 S HN 0.575 nan 8.310 nan 0.000 0.498 83 L N 1.848 122.970 121.223 -0.168 0.000 2.422 83 L HA 0.743 5.084 4.340 0.002 0.000 0.264 83 L C 0.336 177.105 176.870 -0.169 0.000 0.984 83 L CA -0.922 53.835 54.840 -0.138 0.000 0.819 83 L CB 2.461 44.450 42.059 -0.116 0.000 1.330 83 L HN 0.938 nan 8.230 nan 0.000 0.410 84 G N 2.663 111.385 108.800 -0.130 0.000 2.379 84 G HA2 0.799 4.760 3.960 0.002 0.000 0.327 84 G HA3 0.799 4.760 3.960 0.002 0.000 0.327 84 G C -1.103 173.751 174.900 -0.077 0.000 1.145 84 G CA -0.444 44.571 45.100 -0.143 0.000 0.905 84 G HN 0.657 nan 8.290 nan 0.000 0.466 85 L N -0.054 121.109 121.223 -0.099 0.000 2.724 85 L HA 0.720 5.061 4.340 0.002 0.000 0.258 85 L C -2.961 173.852 176.870 -0.094 0.000 0.967 85 L CA -2.007 52.812 54.840 -0.036 0.000 0.891 85 L CB 2.140 44.204 42.059 0.008 0.000 1.456 85 L HN 0.395 nan 8.230 nan 0.000 0.416 89 I N 4.089 124.795 120.570 0.227 0.000 2.448 89 I HA 0.382 4.553 4.170 0.002 0.000 0.281 89 I C 0.415 176.637 176.117 0.176 0.000 1.027 89 I CA -0.310 61.115 61.300 0.210 0.000 1.111 89 I CB 1.841 39.947 38.000 0.176 0.000 1.236 89 I HN 0.979 nan 8.210 nan 0.000 0.452 90 A N 4.643 127.532 122.820 0.115 0.000 2.739 90 A HA -0.064 4.257 4.320 0.002 0.000 0.296 90 A C 1.418 179.047 177.584 0.074 0.000 1.488 90 A CA 0.979 53.068 52.037 0.086 0.000 0.746 90 A CB -1.801 17.255 19.000 0.094 0.000 1.047 90 A HN 1.785 nan 8.150 nan 0.000 0.477 91 G N -2.221 106.616 108.800 0.062 0.000 2.253 91 G HA2 -0.258 3.703 3.960 0.002 0.000 0.251 91 G HA3 -0.258 3.703 3.960 0.002 0.000 0.251 91 G C 0.223 175.126 174.900 0.006 0.000 0.998 91 G CA 0.430 45.551 45.100 0.035 0.000 0.621 91 G HN 1.567 nan 8.290 nan 0.000 0.524 92 I N 2.360 122.931 120.570 0.003 0.000 2.331 92 I HA 0.380 4.551 4.170 0.002 0.000 0.292 92 I C 0.234 176.194 176.117 -0.261 0.000 0.998 92 I CA -0.436 60.781 61.300 -0.139 0.000 1.267 92 I CB 1.585 39.497 38.000 -0.146 0.000 1.386 92 I HN -0.013 nan 8.210 nan 0.000 0.476 93 T N 5.544 119.933 114.554 -0.276 0.000 2.837 93 T HA 0.512 4.863 4.350 0.002 0.000 0.285 93 T C -0.758 173.836 174.700 -0.176 0.000 0.984 93 T CA -0.249 61.773 62.100 -0.130 0.000 1.049 93 T CB 0.633 69.480 68.868 -0.034 0.000 0.947 93 T HN 0.201 nan 8.240 nan 0.000 0.472 94 Y N 1.211 121.685 120.300 0.291 0.000 2.562 94 Y HA 0.443 4.994 4.550 0.002 0.000 0.343 94 Y C 0.478 176.328 175.900 -0.083 0.000 1.025 94 Y CA -1.397 56.831 58.100 0.215 0.000 1.082 94 Y CB 1.271 39.870 38.460 0.231 0.000 1.264 94 Y HN 0.451 nan 8.280 nan 0.000 0.478 95 N N 1.871 120.362 118.700 -0.348 0.000 2.469 95 N HA 0.297 5.038 4.740 0.002 0.000 0.239 95 N C -1.509 173.767 175.510 -0.389 0.000 1.053 95 N CA 0.058 52.610 53.050 -0.830 0.000 0.937 95 N CB 0.157 37.962 38.487 -1.138 0.000 1.163 95 N HN 0.618 nan 8.380 nan 0.000 0.509 96 C N 1.659 120.768 119.300 -0.319 0.000 2.630 96 C HA 0.685 5.146 4.460 0.002 0.000 0.346 96 C C -0.060 174.743 174.990 -0.311 0.000 1.245 96 C CA -0.766 58.066 59.018 -0.310 0.000 1.804 96 C CB 1.561 29.139 27.740 -0.271 0.000 2.279 96 C HN 0.425 nan 8.230 nan 0.000 0.498 97 V N 0.950 120.634 119.914 -0.383 0.000 2.577 97 V HA 0.467 4.588 4.120 0.002 0.000 0.303 97 V C -0.257 175.601 176.094 -0.394 0.000 1.042 97 V CA -0.412 61.596 62.300 -0.487 0.000 0.872 97 V CB 1.567 32.832 31.823 -0.930 0.000 0.998 97 V HN 1.120 nan 8.190 nan 0.000 0.423 98 C N 6.439 125.568 119.300 -0.285 0.000 2.358 98 C HA 0.834 5.295 4.460 0.002 0.000 0.342 98 C C -0.442 174.306 174.990 -0.404 0.000 1.234 98 C CA -0.524 58.280 59.018 -0.356 0.000 1.969 98 C CB 0.657 28.235 27.740 -0.270 0.000 2.346 98 C HN 0.842 nan 8.230 nan 0.000 0.525 99 L N 6.402 127.321 121.223 -0.507 0.000 2.319 99 L HA 0.694 5.035 4.340 0.002 0.000 0.281 99 L C -0.625 176.007 176.870 -0.398 0.000 1.005 99 L CA 0.045 54.614 54.840 -0.451 0.000 0.828 99 L CB 1.570 43.121 42.059 -0.846 0.000 1.227 99 L HN 0.606 nan 8.230 nan 0.000 0.415 100 V N 4.650 124.395 119.914 -0.282 0.000 2.435 100 V HA 0.529 4.650 4.120 0.002 0.000 0.290 100 V C -0.335 175.672 176.094 -0.145 0.000 1.030 100 V CA -0.641 61.529 62.300 -0.216 0.000 0.881 100 V CB 1.654 33.363 31.823 -0.190 0.000 0.983 100 V HN 0.794 nan 8.190 nan 0.000 0.445 101 E N 4.379 124.520 120.200 -0.098 0.000 2.244 101 E HA 0.315 4.666 4.350 0.002 0.000 0.260 101 E C -0.543 176.039 176.600 -0.030 0.000 0.884 101 E CA -0.653 55.711 56.400 -0.060 0.000 0.777 101 E CB 0.750 30.424 29.700 -0.044 0.000 1.197 101 E HN 0.709 nan 8.360 nan 0.000 0.416 102 N N 3.559 122.243 118.700 -0.026 0.000 2.705 102 N HA -0.236 4.505 4.740 0.002 0.000 0.255 102 N C 0.640 176.152 175.510 0.003 0.000 1.008 102 N CA 1.534 54.578 53.050 -0.010 0.000 0.742 102 N CB -1.392 37.093 38.487 -0.002 0.000 0.906 102 N HN 1.009 nan 8.380 nan 0.000 0.541 103 G N -1.747 107.050 108.800 -0.004 0.000 2.184 103 G HA2 -0.303 3.658 3.960 0.002 0.000 0.264 103 G HA3 -0.303 3.658 3.960 0.002 0.000 0.264 103 G C -0.047 174.874 174.900 0.034 0.000 0.975 103 G CA 0.519 45.629 45.100 0.016 0.000 0.642 103 G HN 0.455 nan 8.290 nan 0.000 0.536 104 I N 1.252 121.835 120.570 0.021 0.000 2.406 104 I HA 0.423 4.594 4.170 0.002 0.000 0.290 104 I C 0.671 176.786 176.117 -0.004 0.000 0.999 104 I CA -1.440 59.896 61.300 0.059 0.000 1.124 104 I CB 1.554 39.605 38.000 0.084 0.000 1.289 104 I HN -0.137 nan 8.210 nan 0.000 0.441 105 V N 7.647 127.552 119.914 -0.016 0.000 2.446 105 V HA 0.097 4.218 4.120 0.002 0.000 0.276 105 V C 1.521 177.594 176.094 -0.035 0.000 1.030 105 V CA -0.125 62.033 62.300 -0.237 0.000 1.033 105 V CB 0.440 31.891 31.823 -0.621 0.000 0.993 105 V HN 0.654 nan 8.190 nan 0.000 0.477 106 K N 3.338 123.677 120.400 -0.101 0.000 2.314 106 K HA 0.317 4.638 4.320 0.002 0.000 0.198 106 K C 0.801 177.503 176.600 0.170 0.000 1.045 106 K CA 0.826 57.164 56.287 0.086 0.000 0.988 106 K CB 0.674 33.236 32.500 0.102 0.000 0.783 106 K HN 0.898 nan 8.250 nan 0.000 0.484 107 G N 0.097 108.830 108.800 -0.111 0.000 2.324 107 G HA2 0.362 4.323 3.960 0.002 0.000 0.293 107 G HA3 0.362 4.323 3.960 0.002 0.000 0.293 107 G C -1.875 172.703 174.900 -0.535 0.000 1.297 107 G CA -1.025 44.036 45.100 -0.064 0.000 0.853 107 G HN -0.044 nan 8.290 nan 0.000 0.535 108 F N 0.413 120.406 119.950 0.072 0.000 2.561 108 F HA 0.691 5.219 4.527 0.002 0.000 0.313 108 F C 0.380 175.904 175.800 -0.460 0.000 1.126 108 F CA -0.757 57.111 58.000 -0.219 0.000 0.918 108 F CB 2.810 41.640 39.000 -0.284 0.000 1.199 108 F HN 0.362 nan 8.300 nan 0.000 0.444 109 S N 1.804 117.346 115.700 -0.263 0.000 2.451 109 S HA 0.830 5.301 4.470 0.002 0.000 0.301 109 S C -0.357 173.893 174.600 -0.584 0.000 1.116 109 S CA -0.694 57.287 58.200 -0.365 0.000 1.093 109 S CB 1.529 64.703 63.200 -0.043 0.000 1.017 109 S HN 0.737 nan 8.310 nan 0.000 0.482 110 A N 2.808 125.187 122.820 -0.734 0.000 2.324 110 A HA 0.575 4.896 4.320 0.002 0.000 0.330 110 A C -0.040 177.432 177.584 -0.187 0.000 1.165 110 A CA -0.782 50.921 52.037 -0.557 0.000 0.813 110 A CB 0.558 19.073 19.000 -0.809 0.000 1.197 110 A HN 0.755 nan 8.150 nan 0.000 0.484 111 K N 1.143 121.485 120.400 -0.097 0.000 2.448 111 K HA 0.071 4.391 4.320 0.002 0.000 0.278 111 K C 0.565 177.250 176.600 0.142 0.000 1.009 111 K CA 0.264 56.551 56.287 0.001 0.000 0.995 111 K CB 0.383 32.844 32.500 -0.065 0.000 0.917 111 K HN 0.821 nan 8.250 nan 0.000 0.481 112 Q N 2.251 122.155 119.800 0.174 0.000 2.373 112 Q HA 0.043 4.384 4.340 0.002 0.000 0.210 112 Q C -0.505 175.653 176.000 0.264 0.000 0.913 112 Q CA 0.303 56.242 55.803 0.227 0.000 0.911 112 Q CB 0.395 29.257 28.738 0.207 0.000 1.040 112 Q HN 0.459 nan 8.270 nan 0.000 0.521 113 F N 1.589 121.580 119.950 0.068 0.000 2.434 113 F HA 0.370 4.898 4.527 0.002 0.000 0.355 113 F C -1.140 174.690 175.800 0.050 0.000 1.115 113 F CA -1.152 56.880 58.000 0.054 0.000 1.010 113 F CB 0.672 39.698 39.000 0.044 0.000 1.234 113 F HN -0.209 nan 8.300 nan 0.000 0.439 114 L N 5.746 126.708 121.223 -0.436 0.000 2.349 114 L HA 0.538 4.879 4.340 0.002 0.000 0.275 114 L C 0.427 176.914 176.870 -0.640 0.000 1.115 114 L CA -0.900 53.718 54.840 -0.370 0.000 0.820 114 L CB 1.148 43.123 42.059 -0.140 0.000 1.135 114 L HN 0.737 nan 8.230 nan 0.000 0.445 115 A N 3.195 125.798 122.820 -0.362 0.000 2.310 115 A HA 0.212 4.533 4.320 0.002 0.000 0.300 115 A C 0.439 177.951 177.584 -0.121 0.000 1.269 115 A CA -0.264 51.578 52.037 -0.325 0.000 0.909 115 A CB -0.175 18.547 19.000 -0.464 0.000 1.144 115 A HN 0.924 nan 8.150 nan 0.000 0.540 116 N N 1.784 120.392 118.700 -0.153 0.000 2.240 116 N HA 0.075 4.816 4.740 0.002 0.000 0.240 116 N C -0.583 174.815 175.510 -0.186 0.000 1.277 116 N CA 0.103 53.060 53.050 -0.155 0.000 0.873 116 N CB 0.551 38.935 38.487 -0.171 0.000 1.222 116 N HN 0.822 nan 8.380 nan 0.000 0.507 117 E N -1.025 119.121 120.200 -0.090 0.000 2.235 117 E HA 0.475 4.826 4.350 0.002 0.000 0.265 117 E C 0.781 177.293 176.600 -0.147 0.000 0.940 117 E CA -0.432 55.894 56.400 -0.122 0.000 0.819 117 E CB 1.879 31.575 29.700 -0.007 0.000 1.206 117 E HN 0.172 nan 8.360 nan 0.000 0.409 118 G N 0.609 109.168 108.800 -0.402 0.000 2.665 118 G HA2 -0.408 3.553 3.960 0.002 0.000 0.326 118 G HA3 -0.408 3.553 3.960 0.002 0.000 0.326 118 G C 1.093 175.788 174.900 -0.341 0.000 1.231 118 G CA 0.972 45.678 45.100 -0.658 0.000 0.992 118 G HN 0.845 nan 8.290 nan 0.000 0.549 119 V N -0.914 118.924 119.914 -0.127 0.000 3.573 119 V HA 0.294 4.415 4.120 0.002 0.000 0.270 119 V C 1.027 177.041 176.094 -0.134 0.000 1.221 119 V CA 1.499 63.717 62.300 -0.138 0.000 1.163 119 V CB -0.644 30.913 31.823 -0.443 0.000 0.847 119 V HN 0.666 nan 8.190 nan 0.000 0.468 120 H N -0.388 118.703 119.070 0.036 0.000 2.472 120 H HA 0.488 5.045 4.556 0.002 0.000 0.335 120 H C -1.054 174.172 175.328 -0.170 0.000 1.136 120 H CA -0.379 55.755 56.048 0.144 0.000 1.264 120 H CB 1.401 31.246 29.762 0.139 0.000 1.486 120 H HN 0.392 nan 8.280 nan 0.000 0.517 121 Y N 0.086 120.501 120.300 0.191 0.000 2.750 121 Y HA 0.093 4.644 4.550 0.002 0.000 0.247 121 Y C 1.477 177.103 175.900 -0.457 0.000 1.098 121 Y CA -0.259 57.738 58.100 -0.172 0.000 1.120 121 Y CB 0.572 38.859 38.460 -0.288 0.000 1.210 121 Y HN 0.611 nan 8.280 nan 0.000 0.601 122 E N 0.007 120.252 120.200 0.076 0.000 2.130 122 E HA -0.221 4.130 4.350 0.002 0.000 0.196 122 E C 2.035 178.623 176.600 -0.021 0.000 0.998 122 E CA 2.048 58.570 56.400 0.204 0.000 0.806 122 E CB -0.056 29.852 29.700 0.347 0.000 0.738 122 E HN 0.549 nan 8.360 nan 0.000 0.459 123 T N -0.589 113.887 114.554 -0.131 0.000 2.929 123 T HA -0.178 4.173 4.350 0.002 0.000 0.271 123 T C 1.819 176.358 174.700 -0.268 0.000 1.085 123 T CA 1.077 63.093 62.100 -0.139 0.000 1.125 123 T CB -0.147 68.645 68.868 -0.126 0.000 0.874 123 T HN 0.086 nan 8.240 nan 0.000 0.494 124 R N -0.652 119.520 120.500 -0.546 0.000 2.148 124 R HA -0.023 4.318 4.340 0.002 0.000 0.227 124 R C 1.546 177.440 176.300 -0.677 0.000 1.103 124 R CA 1.462 57.137 56.100 -0.709 0.000 0.983 124 R CB -0.056 29.581 30.300 -1.105 0.000 0.874 124 R HN 0.584 nan 8.270 nan 0.000 0.451 125 W N -1.314 119.847 121.300 -0.232 0.000 2.904 125 W HA 0.273 4.934 4.660 0.002 0.000 0.265 125 W C -0.276 175.808 176.519 -0.725 0.000 1.138 125 W CA -0.409 56.616 57.345 -0.533 0.000 1.455 125 W CB 0.071 29.049 29.460 -0.803 0.000 0.924 125 W HN -0.156 nan 8.180 nan 0.000 0.619 126 F N 0.691 120.673 119.950 0.054 0.000 2.579 126 F HA 0.561 5.089 4.527 0.002 0.000 0.324 126 F C 0.373 176.131 175.800 -0.069 0.000 1.058 126 F CA -1.073 56.906 58.000 -0.034 0.000 0.944 126 F CB 1.191 40.187 39.000 -0.006 0.000 1.245 126 F HN -0.532 nan 8.300 nan 0.000 0.477 127 T N 1.337 115.960 114.554 0.115 0.000 2.807 127 T HA 0.665 5.016 4.350 0.002 0.000 0.279 127 T C -0.281 174.569 174.700 0.250 0.000 0.993 127 T CA -0.646 61.494 62.100 0.066 0.000 0.970 127 T CB 1.414 70.227 68.868 -0.091 0.000 0.950 127 T HN 0.782 nan 8.240 nan 0.000 0.441 128 A N 3.286 126.230 122.820 0.207 0.000 2.498 128 A HA 0.298 4.619 4.320 0.002 0.000 0.239 128 A C -0.153 177.639 177.584 0.347 0.000 1.068 128 A CA -0.458 51.726 52.037 0.245 0.000 0.766 128 A CB 0.253 19.339 19.000 0.143 0.000 1.003 128 A HN 0.879 nan 8.150 nan 0.000 0.497 129 W N 3.898 125.299 121.300 0.168 0.000 2.338 129 W HA 0.413 5.073 4.660 0.002 0.000 0.307 129 W C -2.763 173.761 176.519 0.008 0.000 1.167 129 W CA -2.447 54.951 57.345 0.090 0.000 1.208 129 W CB 1.140 30.589 29.460 -0.018 0.000 1.228 129 W HN 0.439 nan 8.180 nan 0.000 0.499 130 P HA -0.032 nan 4.420 nan 0.000 0.262 130 P C -0.173 176.923 177.300 -0.339 0.000 1.182 130 P CA 0.616 63.276 63.100 -0.732 0.000 0.761 130 P CB 0.339 31.139 31.700 -1.500 0.000 0.795 131 R N 3.573 124.045 120.500 -0.047 0.000 2.679 131 R HA 0.001 4.342 4.340 0.002 0.000 0.268 131 R C 0.476 176.923 176.300 0.247 0.000 1.044 131 R CA 0.316 56.494 56.100 0.129 0.000 1.105 131 R CB -0.538 29.820 30.300 0.097 0.000 0.989 131 R HN 0.564 nan 8.270 nan 0.000 0.447 132 N N 0.610 119.453 118.700 0.237 0.000 2.714 132 N HA -0.250 4.491 4.740 0.002 0.000 0.250 132 N C -1.320 174.321 175.510 0.219 0.000 1.117 132 N CA 0.571 53.742 53.050 0.202 0.000 0.719 132 N CB -0.963 37.606 38.487 0.136 0.000 1.081 132 N HN 0.539 nan 8.380 nan 0.000 0.557 133 H N -0.466 118.710 119.070 0.177 0.000 2.472 133 H HA 0.576 5.133 4.556 0.002 0.000 0.338 133 H C -0.321 175.296 175.328 0.482 0.000 1.133 133 H CA 0.094 56.269 56.048 0.212 0.000 1.216 133 H CB 1.588 31.303 29.762 -0.079 0.000 1.497 133 H HN -0.069 nan 8.280 nan 0.000 0.500 134 T N 2.125 116.945 114.554 0.443 0.000 3.011 134 T HA 0.361 4.712 4.350 0.002 0.000 0.303 134 T C -0.163 174.761 174.700 0.373 0.000 0.997 134 T CA -0.709 61.623 62.100 0.387 0.000 1.007 134 T CB 1.811 70.791 68.868 0.187 0.000 1.017 134 T HN 0.643 nan 8.240 nan 0.000 0.443 135 T N 0.771 115.590 114.554 0.441 0.000 2.598 135 T HA 0.799 5.150 4.350 0.002 0.000 0.254 135 T C -0.856 174.023 174.700 0.298 0.000 0.889 135 T CA -0.405 61.910 62.100 0.360 0.000 1.091 135 T CB 1.868 71.006 68.868 0.450 0.000 1.437 135 T HN 0.621 nan 8.240 nan 0.000 0.542 136 T N 0.794 115.496 114.554 0.247 0.000 2.886 136 T HA 0.636 4.987 4.350 0.002 0.000 0.292 136 T C -1.871 172.972 174.700 0.238 0.000 1.012 136 T CA -0.634 61.617 62.100 0.251 0.000 0.982 136 T CB 0.775 69.741 68.868 0.162 0.000 1.018 136 T HN 0.398 nan 8.240 nan 0.000 0.451 137 F N 5.652 125.713 119.950 0.185 0.000 2.426 137 F HA 0.644 5.172 4.527 0.002 0.000 0.348 137 F C -1.188 174.774 175.800 0.270 0.000 1.124 137 F CA -1.271 56.792 58.000 0.105 0.000 1.008 137 F CB 0.909 39.959 39.000 0.083 0.000 1.139 137 F HN 0.478 nan 8.300 nan 0.000 0.452 138 L N 7.779 128.749 121.223 -0.422 0.000 2.255 138 L HA 0.273 4.614 4.340 0.002 0.000 0.289 138 L C -1.352 175.281 176.870 -0.394 0.000 1.046 138 L CA -0.648 54.033 54.840 -0.266 0.000 0.816 138 L CB 0.679 42.623 42.059 -0.192 0.000 1.197 138 L HN 0.655 nan 8.230 nan 0.000 0.427 139 Y N 5.634 125.844 120.300 -0.149 0.000 2.328 139 Y HA 0.256 4.807 4.550 0.002 0.000 0.333 139 Y C 0.793 176.670 175.900 -0.039 0.000 0.958 139 Y CA -0.247 57.807 58.100 -0.076 0.000 1.167 139 Y CB 0.615 39.225 38.460 0.249 0.000 1.151 139 Y HN 0.722 nan 8.280 nan 0.000 0.470 140 N N 2.650 121.052 118.700 -0.497 0.000 3.967 140 N HA -0.302 4.439 4.740 0.002 0.000 0.227 140 N C -0.409 174.990 175.510 -0.186 0.000 0.226 140 N CA 2.025 54.855 53.050 -0.368 0.000 3.007 140 N CB -0.859 37.435 38.487 -0.322 0.000 1.344 140 N HN 0.829 nan 8.380 nan 0.000 0.315 141 D N -0.192 120.146 120.400 -0.104 0.000 2.682 141 D HA 0.238 4.878 4.640 0.002 0.000 0.291 141 D C -0.807 175.451 176.300 -0.070 0.000 1.585 141 D CA 0.120 54.072 54.000 -0.081 0.000 0.845 141 D CB 1.206 41.962 40.800 -0.073 0.000 1.323 141 D HN 0.071 nan 8.370 nan 0.000 0.438 142 V N 1.235 121.111 119.914 -0.062 0.000 2.547 142 V HA 0.332 4.452 4.120 0.002 0.000 0.299 142 V C 0.241 176.162 176.094 -0.289 0.000 1.040 142 V CA -0.657 61.519 62.300 -0.208 0.000 0.913 142 V CB 2.486 34.112 31.823 -0.329 0.000 0.992 142 V HN -0.153 nan 8.190 nan 0.000 0.449 143 K N 4.160 124.387 120.400 -0.289 0.000 2.268 143 K HA 0.483 4.804 4.320 0.002 0.000 0.276 143 K C -1.545 174.968 176.600 -0.145 0.000 1.080 143 K CA -0.272 55.939 56.287 -0.128 0.000 0.910 143 K CB 0.710 33.185 32.500 -0.042 0.000 1.163 143 K HN 0.535 nan 8.250 nan 0.000 0.465 144 Y N 2.568 123.056 120.300 0.315 0.000 2.342 144 Y HA 0.259 4.810 4.550 0.002 0.000 0.334 144 Y C -2.106 174.006 175.900 0.354 0.000 1.067 144 Y CA -2.892 55.423 58.100 0.359 0.000 1.128 144 Y CB 0.791 39.596 38.460 0.575 0.000 1.200 144 Y HN 0.468 nan 8.280 nan 0.000 0.464 145 P HA 0.038 nan 4.420 nan 0.000 0.266 145 P C -1.103 176.420 177.300 0.371 0.000 1.195 145 P CA 0.351 63.615 63.100 0.272 0.000 0.768 145 P CB 0.386 32.157 31.700 0.119 0.000 0.838 146 F N 1.873 121.884 119.950 0.101 0.000 2.591 146 F HA 0.614 5.141 4.527 0.002 0.000 0.309 146 F C 0.648 176.239 175.800 -0.347 0.000 1.098 146 F CA 0.688 58.652 58.000 -0.060 0.000 0.937 146 F CB 1.799 40.772 39.000 -0.045 0.000 1.250 146 F HN 0.640 nan 8.300 nan 0.000 0.447 147 G N 4.000 112.074 108.800 -1.210 0.000 2.964 147 G HA2 -0.149 3.812 3.960 0.002 0.000 0.229 147 G HA3 -0.149 3.812 3.960 0.002 0.000 0.229 147 G C -1.169 173.428 174.900 -0.507 0.000 1.395 147 G CA -0.150 44.105 45.100 -1.409 0.000 1.060 147 G HN 0.737 nan 8.290 nan 0.000 0.568 148 D N 1.433 121.869 120.400 0.061 0.000 2.411 148 D HA 0.544 5.185 4.640 0.002 0.000 0.225 148 D C -0.174 176.131 176.300 0.008 0.000 1.156 148 D CA 0.136 54.204 54.000 0.113 0.000 0.874 148 D CB 0.887 41.844 40.800 0.262 0.000 1.034 148 D HN 0.449 nan 8.370 nan 0.000 0.502 149 V N 4.422 124.280 119.914 -0.094 0.000 2.789 149 V HA 0.439 4.560 4.120 0.002 0.000 0.311 149 V C 0.147 175.997 176.094 -0.405 0.000 1.073 149 V CA -0.875 61.260 62.300 -0.274 0.000 0.921 149 V CB 2.202 33.757 31.823 -0.448 0.000 1.009 149 V HN 0.363 nan 8.190 nan 0.000 0.426 150 L N 3.734 124.709 121.223 -0.412 0.000 2.325 150 L HA 0.600 4.941 4.340 0.002 0.000 0.278 150 L C -1.376 175.209 176.870 -0.476 0.000 1.023 150 L CA -0.612 54.039 54.840 -0.315 0.000 0.811 150 L CB 1.558 43.531 42.059 -0.143 0.000 1.249 150 L HN 0.562 nan 8.230 nan 0.000 0.431 151 Y N 1.394 121.651 120.300 -0.071 0.000 2.335 151 Y HA 0.332 4.883 4.550 0.002 0.000 0.338 151 Y C 0.089 175.952 175.900 -0.063 0.000 0.977 151 Y CA -0.911 57.149 58.100 -0.067 0.000 1.114 151 Y CB 1.219 39.621 38.460 -0.096 0.000 1.182 151 Y HN 0.449 nan 8.280 nan 0.000 0.463 152 N N 3.825 122.576 118.700 0.086 0.000 2.485 152 N HA 0.432 5.173 4.740 0.002 0.000 0.243 152 N C -0.877 174.661 175.510 0.047 0.000 0.987 152 N CA -0.150 52.925 53.050 0.042 0.000 0.940 152 N CB 1.748 40.245 38.487 0.017 0.000 1.122 152 N HN 0.503 nan 8.380 nan 0.000 0.509 153 V N -0.456 119.475 119.914 0.028 0.000 3.102 153 V HA 0.564 4.685 4.120 0.002 0.000 0.312 153 V C 1.376 177.470 176.094 0.000 0.000 1.135 153 V CA -1.006 61.301 62.300 0.011 0.000 1.022 153 V CB 1.879 33.698 31.823 -0.007 0.000 1.056 153 V HN 0.466 nan 8.190 nan 0.000 0.436 154 K N 1.366 121.763 120.400 -0.004 0.000 2.463 154 K HA -0.292 4.029 4.320 0.002 0.000 0.142 154 K C 0.511 177.109 176.600 -0.004 0.000 0.694 154 K CA 2.939 59.222 56.287 -0.006 0.000 0.875 154 K CB -1.089 31.402 32.500 -0.013 0.000 0.380 154 K HN 1.041 nan 8.250 nan 0.000 1.004 155 D N 0.239 120.635 120.400 -0.006 0.000 3.008 155 D HA 0.549 5.190 4.640 0.002 0.000 0.312 155 D C -1.142 175.158 176.300 -0.000 0.000 1.361 155 D CA 0.692 54.691 54.000 -0.002 0.000 0.858 155 D CB 0.709 41.508 40.800 -0.003 0.000 1.098 155 D HN 0.541 nan 8.370 nan 0.000 0.482 156 A N 0.309 123.128 122.820 -0.002 0.000 2.597 156 A HA 0.683 5.004 4.320 0.002 0.000 0.292 156 A C -1.286 176.297 177.584 -0.001 0.000 1.057 156 A CA -1.001 51.036 52.037 -0.000 0.000 0.674 156 A CB 1.411 20.406 19.000 -0.008 0.000 1.278 156 A HN 0.064 nan 8.150 nan 0.000 0.416 157 R N 1.477 121.977 120.500 -0.001 0.000 2.320 157 R HA 0.670 5.011 4.340 0.002 0.000 0.319 157 R C -1.373 174.917 176.300 -0.016 0.000 0.969 157 R CA -0.306 55.792 56.100 -0.004 0.000 0.857 157 R CB 0.274 30.567 30.300 -0.011 0.000 1.160 157 R HN 0.635 nan 8.270 nan 0.000 0.491 158 I N 3.214 123.776 120.570 -0.014 0.000 2.396 158 I HA 0.483 4.654 4.170 0.002 0.000 0.292 158 I C 0.678 176.753 176.117 -0.070 0.000 0.999 158 I CA -0.544 60.705 61.300 -0.085 0.000 1.310 158 I CB 1.975 39.866 38.000 -0.183 0.000 1.404 158 I HN 0.729 nan 8.210 nan 0.000 0.496 159 G N 4.893 113.592 108.800 -0.167 0.000 2.571 159 G HA2 0.700 4.661 3.960 0.002 0.000 0.304 159 G HA3 0.700 4.661 3.960 0.002 0.000 0.304 159 G C -1.461 173.306 174.900 -0.222 0.000 1.314 159 G CA -0.342 44.696 45.100 -0.103 0.000 0.975 159 G HN 0.248 nan 8.290 nan 0.000 0.485 160 F N -0.054 119.940 119.950 0.074 0.000 2.458 160 F HA 0.564 5.092 4.527 0.002 0.000 0.330 160 F C 0.590 176.411 175.800 0.035 0.000 1.082 160 F CA -0.770 57.243 58.000 0.023 0.000 0.995 160 F CB 2.658 41.664 39.000 0.011 0.000 1.170 160 F HN 0.362 nan 8.300 nan 0.000 0.478 161 E N 3.609 123.969 120.200 0.267 0.000 2.580 161 E HA 0.341 4.692 4.350 0.002 0.000 0.248 161 E C -1.113 175.590 176.600 0.173 0.000 1.018 161 E CA -0.213 56.312 56.400 0.208 0.000 0.775 161 E CB 0.711 30.556 29.700 0.242 0.000 1.378 161 E HN 0.496 nan 8.360 nan 0.000 0.401 162 I N 3.788 124.429 120.570 0.118 0.000 2.483 162 I HA -0.054 4.117 4.170 0.002 0.000 0.291 162 I C 1.438 177.601 176.117 0.077 0.000 1.112 162 I CA -0.165 61.160 61.300 0.041 0.000 1.350 162 I CB -0.043 37.926 38.000 -0.051 0.000 1.419 162 I HN 0.802 nan 8.210 nan 0.000 0.523 163 C N 5.187 124.537 119.300 0.084 0.000 3.027 163 C HA -0.383 4.078 4.460 0.002 0.000 0.169 163 C C 2.577 177.667 174.990 0.168 0.000 1.259 163 C CA 1.985 61.077 59.018 0.123 0.000 1.209 163 C CB -1.207 26.566 27.740 0.055 0.000 3.217 163 C HN 0.932 nan 8.230 nan 0.000 0.968 164 E N 1.517 121.808 120.200 0.152 0.000 2.187 164 E HA -0.097 4.253 4.350 0.002 0.000 0.199 164 E C 0.623 177.393 176.600 0.284 0.000 1.004 164 E CA 1.607 58.152 56.400 0.241 0.000 0.813 164 E CB -0.359 29.512 29.700 0.285 0.000 0.736 164 E HN 0.736 nan 8.360 nan 0.000 0.468 177 Y N 2.346 122.210 120.300 -0.727 0.000 2.114 177 Y HA -0.119 4.432 4.550 0.002 0.000 0.284 177 Y C 1.503 177.128 175.900 -0.458 0.000 1.143 177 Y CA 2.358 60.049 58.100 -0.682 0.000 1.135 177 Y CB 0.037 38.082 38.460 -0.691 0.000 0.980 177 Y HN 0.675 nan 8.280 nan 0.000 0.499 178 E N 0.028 119.783 120.200 -0.742 0.000 2.505 178 E HA -0.084 4.267 4.350 0.002 0.000 0.197 178 E C 1.151 177.513 176.600 -0.396 0.000 1.111 178 E CA 0.370 56.410 56.400 -0.600 0.000 0.887 178 E CB -0.072 29.313 29.700 -0.525 0.000 0.913 178 E HN 0.531 nan 8.360 nan 0.000 0.517 179 K N -0.746 119.459 120.400 -0.325 0.000 2.402 179 K HA 0.137 4.458 4.320 0.002 0.000 0.203 179 K C 0.786 177.295 176.600 -0.152 0.000 1.077 179 K CA 0.368 56.549 56.287 -0.176 0.000 1.051 179 K CB 1.398 33.848 32.500 -0.083 0.000 0.907 179 K HN 0.158 nan 8.250 nan 0.000 0.554 180 G N 1.905 110.588 108.800 -0.194 0.000 2.171 180 G HA2 -0.261 3.700 3.960 0.002 0.000 0.238 180 G HA3 -0.261 3.700 3.960 0.002 0.000 0.238 180 G C 0.036 174.897 174.900 -0.065 0.000 1.039 180 G CA 0.043 45.064 45.100 -0.132 0.000 0.759 180 G HN 0.384 nan 8.290 nan 0.000 0.501 181 A N 0.111 122.900 122.820 -0.051 0.000 2.450 181 A HA 0.703 5.024 4.320 0.002 0.000 0.255 181 A C 1.537 179.148 177.584 0.045 0.000 1.096 181 A CA 1.208 53.241 52.037 -0.006 0.000 0.778 181 A CB 0.364 19.363 19.000 -0.002 0.000 1.031 181 A HN 1.498 nan 8.150 nan 0.000 0.494 182 T N 0.180 114.759 114.554 0.042 0.000 3.037 182 T HA 0.317 4.668 4.350 0.002 0.000 0.251 182 T C 0.152 174.907 174.700 0.092 0.000 1.079 182 T CA 0.480 62.625 62.100 0.076 0.000 1.067 182 T CB -0.201 68.701 68.868 0.057 0.000 0.948 182 T HN 0.663 nan 8.240 nan 0.000 0.496 183 L N 1.564 122.815 121.223 0.047 0.000 2.476 183 L HA 0.691 5.031 4.340 0.002 0.000 0.269 183 L C -1.592 175.251 176.870 -0.044 0.000 0.965 183 L CA -1.005 53.847 54.840 0.019 0.000 0.845 183 L CB 2.341 44.386 42.059 -0.024 0.000 1.259 183 L HN -0.052 nan 8.230 nan 0.000 0.403 184 V N 5.974 125.859 119.914 -0.048 0.000 2.384 184 V HA 0.505 4.626 4.120 0.002 0.000 0.287 184 V C -0.529 175.338 176.094 -0.377 0.000 1.020 184 V CA -0.559 61.646 62.300 -0.159 0.000 0.850 184 V CB 1.533 33.354 31.823 -0.003 0.000 0.987 184 V HN 0.504 nan 8.190 nan 0.000 0.436 185 L N 4.347 125.367 121.223 -0.339 0.000 2.295 185 L HA 0.466 4.807 4.340 0.002 0.000 0.285 185 L C 0.384 177.217 176.870 -0.061 0.000 1.035 185 L CA 0.073 54.781 54.840 -0.221 0.000 0.806 185 L CB 1.009 42.950 42.059 -0.197 0.000 1.214 185 L HN 0.716 nan 8.230 nan 0.000 0.426 186 N N 4.593 123.228 118.700 -0.109 0.000 2.918 186 N HA 0.310 5.051 4.740 0.002 0.000 0.270 186 N C -2.583 172.883 175.510 -0.073 0.000 1.536 186 N CA -1.367 51.685 53.050 0.003 0.000 0.877 186 N CB 1.105 39.682 38.487 0.150 0.000 1.190 186 N HN 0.321 nan 8.380 nan 0.000 0.492 187 P HA 0.116 nan 4.420 nan 0.000 0.271 187 P C -0.859 176.326 177.300 -0.192 0.000 1.216 187 P CA 0.107 63.114 63.100 -0.155 0.000 0.771 187 P CB 1.591 33.209 31.700 -0.137 0.000 0.864 188 S N 1.118 116.646 115.700 -0.287 0.000 2.618 188 S HA 0.728 5.199 4.470 0.002 0.000 0.277 188 S C -0.686 173.807 174.600 -0.179 0.000 1.138 188 S CA -0.515 57.556 58.200 -0.216 0.000 0.844 188 S CB 2.028 65.053 63.200 -0.291 0.000 1.127 188 S HN 0.524 nan 8.310 nan 0.000 0.474 189 A N 1.422 124.163 122.820 -0.131 0.000 3.317 189 A HA 0.617 4.938 4.320 0.002 0.000 0.307 189 A C -0.275 177.328 177.584 0.032 0.000 1.003 189 A CA -0.364 51.531 52.037 -0.237 0.000 0.882 189 A CB 0.307 19.005 19.000 -0.505 0.000 1.136 189 A HN 0.497 nan 8.150 nan 0.000 0.488 190 S N 1.616 117.449 115.700 0.222 0.000 2.404 190 S HA 0.446 4.917 4.470 0.002 0.000 0.309 190 S C 0.374 175.125 174.600 0.253 0.000 1.076 190 S CA -0.492 57.850 58.200 0.237 0.000 1.095 190 S CB -0.339 63.005 63.200 0.240 0.000 0.972 190 S HN 0.863 nan 8.310 nan 0.000 0.484 191 H N 3.077 122.215 119.070 0.114 0.000 2.852 191 H HA 0.351 4.907 4.556 0.002 0.000 0.362 191 H C -0.217 175.064 175.328 -0.078 0.000 1.122 191 H CA -0.522 55.392 56.048 -0.224 0.000 1.419 191 H CB 0.171 29.738 29.762 -0.325 0.000 1.401 191 H HN 0.537 nan 8.280 nan 0.000 0.609 192 F N 1.860 121.734 119.950 -0.126 0.000 2.459 192 F HA 0.487 5.015 4.527 0.002 0.000 0.346 192 F C -0.330 175.471 175.800 0.001 0.000 1.128 192 F CA 0.281 58.229 58.000 -0.087 0.000 1.268 192 F CB 0.159 39.092 39.000 -0.112 0.000 1.161 192 F HN 0.974 nan 8.300 nan 0.000 0.583 193 A N 4.781 126.687 122.820 -1.523 0.000 2.582 193 A HA 0.493 4.814 4.320 0.002 0.000 0.297 193 A C -1.425 175.525 177.584 -1.055 0.000 1.059 193 A CA -0.855 50.556 52.037 -1.043 0.000 0.705 193 A CB -0.000 18.815 19.000 -0.307 0.000 1.279 193 A HN 0.549 nan 8.150 nan 0.000 0.404 194 F N 1.566 121.161 119.950 -0.592 0.000 2.623 194 F HA 0.306 4.834 4.527 0.001 0.000 0.381 194 F C 1.853 177.542 175.800 -0.185 0.000 1.081 194 F CA 2.002 59.843 58.000 -0.266 0.000 1.293 194 F CB -0.131 38.789 39.000 -0.133 0.000 1.006 194 F HN 1.575 nan 8.300 nan 0.000 0.578 195 G N 2.134 111.013 108.800 0.131 0.000 2.238 195 G HA2 -0.471 3.490 3.960 0.002 0.000 0.270 195 G HA3 -0.471 3.490 3.960 0.002 0.000 0.270 195 G C 1.545 176.448 174.900 0.006 0.000 0.977 195 G CA 0.923 46.064 45.100 0.067 0.000 0.639 195 G HN 0.717 nan 8.290 nan 0.000 0.544 196 K N 0.580 120.936 120.400 -0.074 0.000 2.103 196 K HA -0.076 4.244 4.320 0.002 0.000 0.207 196 K C 2.730 179.306 176.600 -0.039 0.000 1.048 196 K CA 1.910 58.143 56.287 -0.090 0.000 0.930 196 K CB -0.374 32.003 32.500 -0.204 0.000 0.716 196 K HN 0.383 nan 8.250 nan 0.000 0.444 197 S N -0.053 115.648 115.700 0.001 0.000 2.374 197 S HA -0.206 4.265 4.470 0.002 0.000 0.227 197 S C 1.913 176.538 174.600 0.041 0.000 1.037 197 S CA 1.414 59.640 58.200 0.043 0.000 1.024 197 S CB -0.344 62.922 63.200 0.112 0.000 0.861 197 S HN 0.484 nan 8.310 nan 0.000 0.456 198 A N 1.976 124.817 122.820 0.035 0.000 1.883 198 A HA -0.045 4.276 4.320 0.002 0.000 0.217 198 A C 2.079 179.704 177.584 0.068 0.000 1.186 198 A CA 1.672 53.730 52.037 0.034 0.000 0.624 198 A CB -0.731 18.276 19.000 0.012 0.000 0.822 198 A HN 0.580 nan 8.150 nan 0.000 0.444 199 I N -0.259 120.326 120.570 0.025 0.000 2.179 199 I HA -0.221 3.950 4.170 0.002 0.000 0.242 199 I C 2.508 178.610 176.117 -0.026 0.000 1.088 199 I CA 1.877 63.179 61.300 0.004 0.000 1.357 199 I CB -1.480 36.513 38.000 -0.011 0.000 1.051 199 I HN 0.457 nan 8.210 nan 0.000 0.409 200 R N 0.124 120.589 120.500 -0.059 0.000 2.103 200 R HA -0.266 4.075 4.340 0.002 0.000 0.242 200 R C 2.592 178.799 176.300 -0.155 0.000 1.142 200 R CA 1.776 57.774 56.100 -0.170 0.000 0.960 200 R CB -0.617 29.533 30.300 -0.250 0.000 0.858 200 R HN 0.340 nan 8.270 nan 0.000 0.439 201 Y N 1.885 122.088 120.300 -0.161 0.000 2.081 201 Y HA -0.285 4.266 4.550 0.002 0.000 0.280 201 Y C 1.792 177.610 175.900 -0.138 0.000 1.163 201 Y CA 2.220 60.244 58.100 -0.126 0.000 1.135 201 Y CB -0.274 38.145 38.460 -0.069 0.000 0.970 201 Y HN 0.173 nan 8.280 nan 0.000 0.498 202 D N 0.167 120.532 120.400 -0.059 0.000 2.144 202 D HA -0.173 4.468 4.640 0.002 0.000 0.199 202 D C 2.317 178.465 176.300 -0.252 0.000 0.984 202 D CA 1.626 55.530 54.000 -0.160 0.000 0.834 202 D CB -0.361 40.419 40.800 -0.033 0.000 0.955 202 D HN 0.431 nan 8.370 nan 0.000 0.465 203 L N 0.468 121.552 121.223 -0.232 0.000 2.056 203 L HA -0.118 4.223 4.340 0.002 0.000 0.207 203 L C 2.597 179.195 176.870 -0.454 0.000 1.078 203 L CA 0.585 55.257 54.840 -0.281 0.000 0.749 203 L CB -0.398 41.540 42.059 -0.202 0.000 0.901 203 L HN -0.078 nan 8.230 nan 0.000 0.433 204 V N 0.114 119.738 119.914 -0.483 0.000 2.358 204 V HA -0.248 3.873 4.120 0.002 0.000 0.246 204 V C 2.305 178.017 176.094 -0.636 0.000 1.047 204 V CA 1.641 63.534 62.300 -0.678 0.000 1.035 204 V CB -0.200 31.418 31.823 -0.342 0.000 0.658 204 V HN 0.304 nan 8.190 nan 0.000 0.452 205 I N 0.693 120.961 120.570 -0.504 0.000 2.252 205 I HA -0.118 4.053 4.170 0.002 0.000 0.245 205 I C 2.572 178.465 176.117 -0.374 0.000 1.102 205 I CA 1.601 62.646 61.300 -0.425 0.000 1.385 205 I CB -0.884 36.802 38.000 -0.523 0.000 1.064 205 I HN 0.415 nan 8.210 nan 0.000 0.414 206 G N 0.489 109.060 108.800 -0.382 0.000 2.432 206 G HA2 -0.164 3.797 3.960 0.002 0.000 0.219 206 G HA3 -0.164 3.797 3.960 0.002 0.000 0.219 206 G C 1.677 176.326 174.900 -0.418 0.000 1.135 206 G CA 0.804 45.706 45.100 -0.331 0.000 0.767 206 G HN 0.498 nan 8.290 nan 0.000 0.550 207 G N 0.924 109.378 108.800 -0.575 0.000 2.394 207 G HA2 -0.137 3.823 3.960 0.002 0.000 0.215 207 G HA3 -0.137 3.823 3.960 0.002 0.000 0.215 207 G C 2.161 176.770 174.900 -0.484 0.000 1.165 207 G CA 1.627 46.281 45.100 -0.744 0.000 0.784 207 G HN 0.668 nan 8.290 nan 0.000 0.535 208 S N -0.107 115.394 115.700 -0.332 0.000 2.474 208 S HA 0.010 4.480 4.470 0.002 0.000 0.235 208 S C 1.872 176.401 174.600 -0.119 0.000 0.997 208 S CA 1.518 59.670 58.200 -0.080 0.000 0.949 208 S CB 0.100 63.278 63.200 -0.036 0.000 0.766 208 S HN 0.606 nan 8.310 nan 0.000 0.517 209 E N 2.186 122.267 120.200 -0.198 0.000 2.045 209 E HA -0.091 4.260 4.350 0.002 0.000 0.190 209 E C 2.433 178.924 176.600 -0.182 0.000 0.968 209 E CA 0.521 56.818 56.400 -0.172 0.000 0.813 209 E CB -0.151 29.443 29.700 -0.175 0.000 0.780 209 E HN 0.711 nan 8.360 nan 0.000 0.455 210 R N -0.067 120.286 120.500 -0.245 0.000 2.096 210 R HA -0.102 4.239 4.340 0.002 0.000 0.235 210 R C 1.900 177.999 176.300 -0.336 0.000 1.127 210 R CA 1.623 57.562 56.100 -0.269 0.000 0.968 210 R CB -0.664 29.477 30.300 -0.264 0.000 0.861 210 R HN 0.242 nan 8.270 nan 0.000 0.440 211 F N 1.133 120.845 119.950 -0.397 0.000 2.765 211 F HA 0.071 4.599 4.527 0.002 0.000 0.302 211 F C 0.028 175.775 175.800 -0.089 0.000 1.111 211 F CA -0.405 57.412 58.000 -0.305 0.000 1.359 211 F CB 0.076 39.106 39.000 0.050 0.000 1.097 211 F HN 0.086 nan 8.300 nan 0.000 0.577 212 D N 1.373 121.790 120.400 0.029 0.000 2.755 212 D HA -0.238 4.403 4.640 0.002 0.000 0.227 212 D C -0.287 176.049 176.300 0.059 0.000 1.211 212 D CA 0.676 54.687 54.000 0.018 0.000 0.663 212 D CB -0.761 40.074 40.800 0.058 0.000 0.983 212 D HN 0.385 nan 8.370 nan 0.000 0.407 213 C N -2.442 116.901 119.300 0.072 0.000 3.258 213 C HA 0.802 5.262 4.460 0.002 0.000 0.376 213 C C 0.276 175.369 174.990 0.171 0.000 1.869 213 C CA -0.593 58.499 59.018 0.124 0.000 1.189 213 C CB 1.313 29.180 27.740 0.211 0.000 2.230 213 C HN 0.264 nan 8.230 nan 0.000 0.432 214 T N 0.883 115.609 114.554 0.288 0.000 2.856 214 T HA 0.518 4.869 4.350 0.002 0.000 0.292 214 T C -1.327 173.528 174.700 0.259 0.000 0.980 214 T CA 0.362 62.655 62.100 0.322 0.000 1.091 214 T CB 0.355 69.371 68.868 0.247 0.000 0.936 214 T HN 0.647 nan 8.240 nan 0.000 0.503 215 Y N 2.234 122.604 120.300 0.116 0.000 2.373 215 Y HA 0.549 5.099 4.550 0.002 0.000 0.336 215 Y C -1.188 174.772 175.900 0.101 0.000 0.979 215 Y CA -0.850 57.308 58.100 0.097 0.000 1.080 215 Y CB 1.253 39.747 38.460 0.057 0.000 1.190 215 Y HN 0.395 nan 8.280 nan 0.000 0.446 216 V N 6.918 126.813 119.914 -0.032 0.000 2.487 216 V HA 0.274 4.395 4.120 0.002 0.000 0.298 216 V C -1.343 174.817 176.094 0.109 0.000 1.028 216 V CA -0.924 61.428 62.300 0.087 0.000 0.860 216 V CB 1.391 33.228 31.823 0.023 0.000 0.991 216 V HN 0.680 nan 8.190 nan 0.000 0.427 217 Y N 3.932 124.312 120.300 0.134 0.000 2.335 217 Y HA 0.763 5.314 4.550 0.002 0.000 0.338 217 Y C -0.012 175.948 175.900 0.100 0.000 0.977 217 Y CA -0.594 57.593 58.100 0.145 0.000 1.114 217 Y CB 1.550 40.142 38.460 0.221 0.000 1.182 217 Y HN 0.735 nan 8.280 nan 0.000 0.463 218 A N 5.705 128.308 122.820 -0.360 0.000 2.353 218 A HA 0.517 4.838 4.320 0.002 0.000 0.299 218 A C -1.497 175.859 177.584 -0.380 0.000 1.089 218 A CA -0.772 51.132 52.037 -0.223 0.000 0.736 218 A CB 0.862 19.802 19.000 -0.101 0.000 1.195 218 A HN 0.759 nan 8.150 nan 0.000 0.447 219 N N 1.594 120.171 118.700 -0.205 0.000 2.404 219 N HA 0.633 5.374 4.740 0.002 0.000 0.297 219 N C -0.343 175.135 175.510 -0.054 0.000 1.163 219 N CA -0.628 52.341 53.050 -0.135 0.000 0.864 219 N CB 0.939 39.476 38.487 0.083 0.000 1.247 219 N HN 0.598 nan 8.380 nan 0.000 0.510 220 L N 0.875 122.038 121.223 -0.099 0.000 2.476 220 L HA 0.233 4.574 4.340 0.002 0.000 0.264 220 L C -0.145 176.747 176.870 0.037 0.000 1.224 220 L CA -0.332 54.427 54.840 -0.134 0.000 0.821 220 L CB 0.194 41.981 42.059 -0.455 0.000 1.101 220 L HN 0.460 nan 8.230 nan 0.000 0.488 221 L N 0.999 122.247 121.223 0.041 0.000 2.410 221 L HA 0.844 5.185 4.340 0.002 0.000 0.270 221 L C -0.217 176.702 176.870 0.082 0.000 0.983 221 L CA 0.463 55.357 54.840 0.090 0.000 0.822 221 L CB 1.525 43.611 42.059 0.046 0.000 1.285 221 L HN 0.742 nan 8.230 nan 0.000 0.409 222 G N 3.457 112.297 108.800 0.067 0.000 2.631 222 G HA2 -0.216 3.745 3.960 0.002 0.000 0.504 222 G HA3 -0.216 3.745 3.960 0.002 0.000 0.504 222 G C -0.879 174.032 174.900 0.018 0.000 1.306 222 G CA -0.237 44.853 45.100 -0.016 0.000 0.897 222 G HN 1.033 nan 8.290 nan 0.000 0.520 223 N N 0.162 118.816 118.700 -0.077 0.000 2.439 223 N HA 0.308 5.049 4.740 0.002 0.000 0.243 223 N C 1.195 176.713 175.510 0.014 0.000 1.088 223 N CA 0.367 53.378 53.050 -0.066 0.000 0.940 223 N CB 0.527 38.933 38.487 -0.136 0.000 1.180 223 N HN 0.676 nan 8.380 nan 0.000 0.505 224 E N 3.141 123.420 120.200 0.132 0.000 2.033 224 E HA -0.097 4.254 4.350 0.002 0.000 0.189 224 E C 0.908 177.522 176.600 0.023 0.000 0.979 224 E CA 1.002 57.460 56.400 0.097 0.000 0.802 224 E CB 0.136 29.956 29.700 0.201 0.000 0.763 224 E HN 0.673 nan 8.360 nan 0.000 0.449 225 A N -1.221 121.641 122.820 0.070 0.000 2.508 225 A HA 0.480 4.801 4.320 0.002 0.000 0.250 225 A C 1.145 178.744 177.584 0.025 0.000 1.208 225 A CA 0.762 52.805 52.037 0.010 0.000 0.960 225 A CB 1.122 20.139 19.000 0.028 0.000 1.099 225 A HN 0.469 nan 8.150 nan 0.000 0.542 226 G N -0.277 108.586 108.800 0.104 0.000 3.435 226 G HA2 -0.100 3.861 3.960 0.002 0.000 0.197 226 G HA3 -0.100 3.861 3.960 0.002 0.000 0.197 226 G C 0.446 175.601 174.900 0.426 0.000 1.497 226 G CA -0.152 45.116 45.100 0.280 0.000 1.043 226 G HN 0.480 nan 8.290 nan 0.000 0.466 230 Y N 3.823 124.138 120.300 0.026 0.000 2.323 230 Y HA 0.222 4.773 4.550 0.002 0.000 0.331 230 Y C 1.182 177.110 175.900 0.047 0.000 1.092 230 Y CA -0.592 57.546 58.100 0.063 0.000 1.150 230 Y CB 0.878 39.357 38.460 0.033 0.000 1.200 230 Y HN 0.626 nan 8.280 nan 0.000 0.472 231 D N 0.390 120.925 120.400 0.224 0.000 2.349 231 D HA 0.019 4.659 4.640 0.002 0.000 0.224 231 D C 1.610 178.000 176.300 0.149 0.000 1.029 231 D CA 0.655 54.755 54.000 0.167 0.000 0.879 231 D CB -0.245 40.706 40.800 0.250 0.000 0.906 231 D HN 0.838 nan 8.370 nan 0.000 0.528 232 G N 0.765 109.662 108.800 0.163 0.000 2.233 232 G HA2 -0.396 3.565 3.960 0.002 0.000 0.270 232 G HA3 -0.396 3.565 3.960 0.002 0.000 0.270 232 G C 0.035 175.021 174.900 0.144 0.000 1.011 232 G CA 0.566 45.740 45.100 0.123 0.000 0.762 232 G HN 0.671 nan 8.290 nan 0.000 0.511 233 E N -0.495 119.828 120.200 0.205 0.000 2.392 233 E HA 0.462 4.813 4.350 0.002 0.000 0.264 233 E C -0.083 176.681 176.600 0.274 0.000 1.024 233 E CA -0.380 56.164 56.400 0.239 0.000 0.903 233 E CB 0.781 30.648 29.700 0.278 0.000 0.963 233 E HN 0.214 nan 8.360 nan 0.000 0.432 234 V N 5.948 126.004 119.914 0.236 0.000 2.623 234 V HA 0.373 4.494 4.120 0.002 0.000 0.304 234 V C -0.642 175.590 176.094 0.230 0.000 1.054 234 V CA -0.716 61.721 62.300 0.229 0.000 0.882 234 V CB 1.394 33.298 31.823 0.135 0.000 1.002 234 V HN 0.611 nan 8.190 nan 0.000 0.424 235 L N 5.642 127.036 121.223 0.284 0.000 2.386 235 L HA 0.676 5.017 4.340 0.002 0.000 0.271 235 L C -0.955 176.042 176.870 0.211 0.000 0.993 235 L CA -0.508 54.464 54.840 0.219 0.000 0.819 235 L CB 2.478 44.650 42.059 0.189 0.000 1.294 235 L HN 0.466 nan 8.230 nan 0.000 0.414 236 I N 2.485 123.149 120.570 0.158 0.000 2.410 236 I HA 0.675 4.846 4.170 0.002 0.000 0.286 236 I C -0.206 175.994 176.117 0.138 0.000 1.009 236 I CA -0.327 61.065 61.300 0.152 0.000 1.111 236 I CB 1.889 39.959 38.000 0.116 0.000 1.262 236 I HN 0.671 nan 8.210 nan 0.000 0.443 237 A N 4.789 127.709 122.820 0.166 0.000 2.380 237 A HA 0.809 5.130 4.320 0.002 0.000 0.315 237 A C -1.472 176.232 177.584 0.200 0.000 1.101 237 A CA -0.469 51.642 52.037 0.124 0.000 0.771 237 A CB 1.412 20.426 19.000 0.023 0.000 1.287 237 A HN 0.770 nan 8.150 nan 0.000 0.436 238 H N 0.545 119.639 119.070 0.040 0.000 3.018 238 H HA 0.413 4.970 4.556 0.002 0.000 0.334 238 H C -0.642 174.701 175.328 0.025 0.000 0.983 238 H CA -0.426 55.651 56.048 0.049 0.000 1.363 238 H CB 0.582 30.374 29.762 0.050 0.000 1.668 238 H HN 0.728 nan 8.280 nan 0.000 0.513 239 K N 4.121 124.298 120.400 -0.372 0.000 3.490 239 K HA -0.243 4.078 4.320 0.002 0.000 0.273 239 K C 0.867 177.374 176.600 -0.154 0.000 0.916 239 K CA 1.029 57.141 56.287 -0.292 0.000 0.718 239 K CB -1.505 30.749 32.500 -0.410 0.000 1.477 239 K HN 1.172 nan 8.250 nan 0.000 0.452 240 G N -0.464 108.258 108.800 -0.131 0.000 2.176 240 G HA2 -0.330 3.631 3.960 0.002 0.000 0.253 240 G HA3 -0.330 3.631 3.960 0.002 0.000 0.253 240 G C -0.101 174.744 174.900 -0.091 0.000 0.979 240 G CA 0.656 45.684 45.100 -0.119 0.000 0.641 240 G HN 0.357 nan 8.290 nan 0.000 0.530 241 K N -0.318 120.053 120.400 -0.048 0.000 2.316 241 K HA 0.642 4.963 4.320 0.002 0.000 0.251 241 K C -0.720 175.885 176.600 0.009 0.000 0.934 241 K CA -1.099 55.183 56.287 -0.008 0.000 0.802 241 K CB 2.338 34.860 32.500 0.037 0.000 1.171 241 K HN 0.092 nan 8.250 nan 0.000 0.426 242 L N 4.708 125.938 121.223 0.013 0.000 2.313 242 L HA 0.125 4.465 4.340 0.002 0.000 0.282 242 L C 0.515 177.431 176.870 0.076 0.000 1.092 242 L CA 0.292 55.158 54.840 0.044 0.000 0.831 242 L CB 0.377 42.500 42.059 0.107 0.000 1.159 242 L HN 0.695 nan 8.230 nan 0.000 0.442 243 I N 2.472 123.091 120.570 0.082 0.000 2.731 243 I HA 0.191 4.362 4.170 0.002 0.000 0.260 243 I C 0.556 176.708 176.117 0.059 0.000 1.138 243 I CA 0.594 61.938 61.300 0.073 0.000 1.461 243 I CB -0.700 37.346 38.000 0.077 0.000 1.128 243 I HN 0.675 nan 8.210 nan 0.000 0.438 244 Q N 0.901 120.742 119.800 0.068 0.000 2.522 244 Q HA 0.563 4.904 4.340 0.002 0.000 0.285 244 Q C -1.273 174.772 176.000 0.076 0.000 0.982 244 Q CA -0.683 55.150 55.803 0.050 0.000 0.805 244 Q CB 2.400 31.146 28.738 0.015 0.000 1.457 244 Q HN 0.388 nan 8.270 nan 0.000 0.394 245 R N 0.666 121.207 120.500 0.067 0.000 2.680 245 R HA 0.744 5.085 4.340 0.002 0.000 0.269 245 R C -0.843 175.500 176.300 0.071 0.000 1.026 245 R CA -0.926 55.230 56.100 0.093 0.000 0.889 245 R CB 0.806 31.175 30.300 0.115 0.000 1.241 245 R HN 0.718 nan 8.270 nan 0.000 0.463 246 N N 0.201 118.953 118.700 0.087 0.000 2.671 246 N HA 0.264 5.005 4.740 0.002 0.000 0.303 246 N C -1.141 174.423 175.510 0.091 0.000 1.277 246 N CA -0.745 52.349 53.050 0.073 0.000 0.933 246 N CB 0.654 39.186 38.487 0.074 0.000 1.190 246 N HN 0.595 nan 8.380 nan 0.000 0.600 247 D N 0.292 120.743 120.400 0.086 0.000 2.295 247 D HA 0.203 4.844 4.640 0.002 0.000 0.248 247 D C 0.226 176.591 176.300 0.108 0.000 1.154 247 D CA -0.070 53.991 54.000 0.102 0.000 0.857 247 D CB 1.380 42.236 40.800 0.093 0.000 1.117 247 D HN 0.302 nan 8.370 nan 0.000 0.468 248 R N 1.393 121.967 120.500 0.125 0.000 2.707 248 R HA 0.267 4.608 4.340 0.002 0.000 0.270 248 R C 0.757 177.099 176.300 0.070 0.000 1.083 248 R CA -0.656 55.512 56.100 0.114 0.000 1.182 248 R CB 0.593 30.979 30.300 0.144 0.000 1.084 248 R HN 0.477 nan 8.270 nan 0.000 0.528 249 L N 0.403 121.647 121.223 0.035 0.000 3.678 249 L HA -0.262 4.079 4.340 0.002 0.000 0.425 249 L C 0.351 177.232 176.870 0.017 0.000 1.240 249 L CA 0.208 55.026 54.840 -0.036 0.000 0.876 249 L CB -1.529 40.446 42.059 -0.141 0.000 1.766 249 L HN 0.660 nan 8.230 nan 0.000 0.917 250 S N -0.910 114.831 115.700 0.068 0.000 2.585 250 S HA 0.353 4.824 4.470 0.002 0.000 0.273 250 S C 0.794 175.496 174.600 0.170 0.000 1.339 250 S CA -0.209 58.078 58.200 0.145 0.000 1.028 250 S CB 0.555 63.822 63.200 0.112 0.000 0.906 250 S HN 0.280 nan 8.310 nan 0.000 0.528 251 F N 1.531 121.476 119.950 -0.008 0.000 2.797 251 F HA 0.262 4.790 4.527 0.002 0.000 0.302 251 F C 1.352 177.211 175.800 0.099 0.000 1.130 251 F CA -0.204 57.816 58.000 0.033 0.000 1.387 251 F CB 0.250 39.200 39.000 -0.084 0.000 1.107 251 F HN 0.349 nan 8.300 nan 0.000 0.577 252 K N 0.308 120.836 120.400 0.213 0.000 2.126 252 K HA 0.094 4.415 4.320 0.002 0.000 0.257 252 K C 0.532 177.200 176.600 0.113 0.000 1.007 252 K CA -0.278 56.102 56.287 0.155 0.000 0.928 252 K CB 0.603 33.172 32.500 0.115 0.000 1.013 252 K HN 0.100 nan 8.250 nan 0.000 0.473 253 N N -0.235 118.521 118.700 0.094 0.000 2.446 253 N HA -0.026 4.715 4.740 0.002 0.000 0.179 253 N C -0.655 174.880 175.510 0.043 0.000 1.054 253 N CA 0.204 53.289 53.050 0.059 0.000 0.905 253 N CB 0.468 38.984 38.487 0.047 0.000 0.973 253 N HN 0.086 nan 8.380 nan 0.000 0.448 254 V N 0.938 120.883 119.914 0.053 0.000 2.733 254 V HA 0.281 4.402 4.120 0.002 0.000 0.306 254 V C -0.944 175.184 176.094 0.056 0.000 1.084 254 V CA -1.006 61.321 62.300 0.045 0.000 0.905 254 V CB 1.973 33.821 31.823 0.042 0.000 1.010 254 V HN 0.080 nan 8.190 nan 0.000 0.424 255 N N 3.739 122.471 118.700 0.054 0.000 2.540 255 N HA 0.460 5.201 4.740 0.002 0.000 0.275 255 N C -1.612 173.936 175.510 0.062 0.000 1.053 255 N CA -0.294 52.793 53.050 0.061 0.000 0.876 255 N CB 2.003 40.529 38.487 0.065 0.000 1.284 255 N HN 0.665 nan 8.380 nan 0.000 0.518 256 L N 5.009 126.274 121.223 0.070 0.000 2.325 256 L HA 0.753 5.094 4.340 0.002 0.000 0.278 256 L C -0.613 176.302 176.870 0.076 0.000 1.023 256 L CA -0.588 54.306 54.840 0.090 0.000 0.811 256 L CB 1.174 43.307 42.059 0.123 0.000 1.249 256 L HN 0.500 nan 8.230 nan 0.000 0.431 257 I N 1.692 122.309 120.570 0.078 0.000 2.994 257 I HA 0.797 4.968 4.170 0.002 0.000 0.306 257 I C -1.610 174.550 176.117 0.072 0.000 1.195 257 I CA -0.753 60.530 61.300 -0.027 0.000 1.001 257 I CB 2.323 40.306 38.000 -0.028 0.000 1.244 257 I HN 0.783 nan 8.210 nan 0.000 0.437 258 Y N 1.976 122.298 120.300 0.036 0.000 2.689 258 Y HA 0.962 5.513 4.550 0.002 0.000 0.333 258 Y C -1.203 174.712 175.900 0.026 0.000 1.208 258 Y CA -1.071 57.045 58.100 0.027 0.000 1.055 258 Y CB 0.892 39.363 38.460 0.017 0.000 1.304 258 Y HN 1.021 nan 8.280 nan 0.000 0.455 259 A N 0.545 123.521 122.820 0.259 0.000 2.604 259 A HA 0.574 4.895 4.320 0.002 0.000 0.295 259 A C -2.182 175.481 177.584 0.133 0.000 1.067 259 A CA -0.922 51.207 52.037 0.153 0.000 0.683 259 A CB 1.373 20.413 19.000 0.066 0.000 1.281 259 A HN 0.692 nan 8.150 nan 0.000 0.407 260 D N 2.016 122.470 120.400 0.090 0.000 2.313 260 D HA 0.415 5.055 4.640 0.002 0.000 0.239 260 D C -0.389 175.899 176.300 -0.020 0.000 1.142 260 D CA 0.135 54.158 54.000 0.039 0.000 0.847 260 D CB 1.209 42.034 40.800 0.041 0.000 1.082 260 D HN 0.294 nan 8.370 nan 0.000 0.480 261 I N 1.742 122.275 120.570 -0.062 0.000 2.336 261 I HA 0.254 4.425 4.170 0.002 0.000 0.292 261 I C 0.960 176.988 176.117 -0.148 0.000 0.991 261 I CA -1.131 60.064 61.300 -0.175 0.000 1.227 261 I CB 0.744 38.598 38.000 -0.242 0.000 1.366 261 I HN 0.263 nan 8.210 nan 0.000 0.466 262 A N 5.372 128.098 122.820 -0.158 0.000 2.555 262 A HA 0.382 4.703 4.320 0.002 0.000 0.233 262 A C 1.018 178.576 177.584 -0.042 0.000 1.060 262 A CA 0.944 52.940 52.037 -0.069 0.000 0.759 262 A CB -0.333 18.651 19.000 -0.028 0.000 0.995 262 A HN 1.175 nan 8.150 nan 0.000 0.506 279 E N 2.094 122.381 120.200 0.145 0.000 2.331 279 E HA 0.302 4.653 4.350 0.002 0.000 0.272 279 E C -0.063 176.618 176.600 0.134 0.000 1.036 279 E CA -0.583 55.879 56.400 0.104 0.000 0.864 279 E CB 1.456 31.207 29.700 0.085 0.000 1.035 279 E HN 0.230 nan 8.360 nan 0.000 0.408 280 K N 1.913 122.316 120.400 0.005 0.000 2.074 280 K HA -0.235 4.086 4.320 0.002 0.000 0.209 280 K C 1.565 178.224 176.600 0.099 0.000 1.048 280 K CA 2.064 58.272 56.287 -0.133 0.000 0.926 280 K CB -0.081 32.106 32.500 -0.522 0.000 0.713 280 K HN 0.467 nan 8.250 nan 0.000 0.444 281 E N 0.234 120.408 120.200 -0.043 0.000 2.118 281 E HA -0.183 4.168 4.350 0.002 0.000 0.195 281 E C 1.633 178.008 176.600 -0.376 0.000 0.992 281 E CA 1.078 57.322 56.400 -0.260 0.000 0.804 281 E CB -0.277 28.796 29.700 -1.046 0.000 0.741 281 E HN 0.257 nan 8.360 nan 0.000 0.458 282 F N 1.551 121.282 119.950 -0.365 0.000 2.098 282 F HA -0.089 4.439 4.527 0.001 0.000 0.294 282 F C 1.944 177.943 175.800 0.333 0.000 1.107 282 F CA 1.471 59.487 58.000 0.027 0.000 1.234 282 F CB -0.068 39.067 39.000 0.226 0.000 1.002 282 F HN -0.043 nan 8.300 nan 0.000 0.472 283 E N -0.575 119.860 120.200 0.392 0.000 2.085 283 E HA -0.276 4.075 4.350 0.002 0.000 0.194 283 E C 2.168 178.888 176.600 0.200 0.000 0.994 283 E CA 1.587 58.195 56.400 0.347 0.000 0.801 283 E CB -0.573 29.555 29.700 0.712 0.000 0.743 283 E HN 0.495 nan 8.360 nan 0.000 0.453 284 F N 0.346 120.475 119.950 0.300 0.000 2.134 284 F HA -0.209 4.319 4.527 0.002 0.000 0.299 284 F C 2.107 177.907 175.800 -0.000 0.000 1.097 284 F CA 1.630 59.737 58.000 0.180 0.000 1.264 284 F CB -0.321 38.863 39.000 0.307 0.000 1.001 284 F HN 0.105 nan 8.300 nan 0.000 0.479 285 W N 1.908 123.261 121.300 0.088 0.000 2.335 285 W HA -0.184 4.477 4.660 0.001 0.000 0.311 285 W C 2.203 178.643 176.519 -0.132 0.000 1.213 285 W CA 2.412 59.836 57.345 0.132 0.000 1.274 285 W CB -0.651 29.008 29.460 0.330 0.000 1.148 285 W HN 0.152 nan 8.180 nan 0.000 0.498 286 E N 0.072 120.027 120.200 -0.408 0.000 2.031 286 E HA -0.205 4.146 4.350 0.002 0.000 0.193 286 E C 2.385 178.643 176.600 -0.569 0.000 0.994 286 E CA 1.496 57.508 56.400 -0.647 0.000 0.800 286 E CB -0.771 28.641 29.700 -0.481 0.000 0.752 286 E HN 0.314 nan 8.360 nan 0.000 0.447 287 A N 1.399 123.820 122.820 -0.665 0.000 1.877 287 A HA -0.208 4.113 4.320 0.002 0.000 0.216 287 A C 2.514 179.695 177.584 -0.671 0.000 1.186 287 A CA 2.404 53.956 52.037 -0.808 0.000 0.620 287 A CB -1.206 16.992 19.000 -1.338 0.000 0.822 287 A HN 0.425 nan 8.150 nan 0.000 0.443 288 T N -3.022 111.116 114.554 -0.693 0.000 2.904 288 T HA -0.070 4.281 4.350 0.002 0.000 0.267 288 T C 1.982 176.483 174.700 -0.332 0.000 1.059 288 T CA 1.667 63.433 62.100 -0.556 0.000 1.137 288 T CB -0.482 67.928 68.868 -0.762 0.000 0.879 288 T HN 0.271 nan 8.240 nan 0.000 0.467 289 S N 1.685 117.190 115.700 -0.324 0.000 2.348 289 S HA 0.012 4.483 4.470 0.002 0.000 0.221 289 S C 1.833 176.412 174.600 -0.035 0.000 1.033 289 S CA 1.218 59.348 58.200 -0.117 0.000 1.010 289 S CB -0.622 62.443 63.200 -0.225 0.000 0.891 289 S HN 0.392 nan 8.310 nan 0.000 0.442 290 L N 2.093 123.150 121.223 -0.277 0.000 2.056 290 L HA 0.092 4.433 4.340 0.002 0.000 0.207 290 L C 2.252 178.921 176.870 -0.334 0.000 1.078 290 L CA 1.909 56.427 54.840 -0.537 0.000 0.749 290 L CB -1.375 40.345 42.059 -0.565 0.000 0.901 290 L HN 0.305 nan 8.230 nan 0.000 0.433 291 G N -0.264 108.273 108.800 -0.438 0.000 2.446 291 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 291 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 291 G C 1.609 176.352 174.900 -0.262 0.000 1.168 291 G CA 1.258 45.964 45.100 -0.657 0.000 0.771 291 G HN 0.437 nan 8.290 nan 0.000 0.551 292 L N -0.936 120.311 121.223 0.041 0.000 2.027 292 L HA 0.036 4.377 4.340 0.002 0.000 0.206 292 L C 2.552 179.693 176.870 0.451 0.000 1.074 292 L CA 0.958 56.029 54.840 0.385 0.000 0.745 292 L CB -0.477 41.742 42.059 0.266 0.000 0.898 292 L HN 0.223 nan 8.230 nan 0.000 0.433 293 F N 1.561 121.626 119.950 0.191 0.000 2.065 293 F HA -0.297 4.231 4.527 0.001 0.000 0.298 293 F C 2.211 178.067 175.800 0.095 0.000 1.112 293 F CA 2.009 60.132 58.000 0.205 0.000 1.212 293 F CB -0.418 38.677 39.000 0.159 0.000 0.975 293 F HN 0.122 nan 8.300 nan 0.000 0.476 294 D N -0.934 119.387 120.400 -0.132 0.000 2.117 294 D HA -0.191 4.450 4.640 0.002 0.000 0.197 294 D C 0.900 177.132 176.300 -0.113 0.000 0.987 294 D CA 1.055 54.904 54.000 -0.253 0.000 0.829 294 D CB -0.849 39.852 40.800 -0.164 0.000 0.961 294 D HN 0.339 nan 8.370 nan 0.000 0.460 298 K N 1.913 122.152 120.400 -0.268 0.000 2.211 298 K HA 0.019 4.340 4.320 0.002 0.000 0.203 298 K C 1.479 177.937 176.600 -0.237 0.000 1.050 298 K CA 1.830 57.972 56.287 -0.242 0.000 0.945 298 K CB 0.091 32.442 32.500 -0.248 0.000 0.732 298 K HN 0.403 nan 8.250 nan 0.000 0.451 299 S N 0.324 115.870 115.700 -0.256 0.000 2.575 299 S HA 0.102 4.573 4.470 0.002 0.000 0.215 299 S C 0.333 174.841 174.600 -0.154 0.000 0.966 299 S CA -0.378 57.691 58.200 -0.219 0.000 0.911 299 S CB -0.077 62.984 63.200 -0.230 0.000 0.780 299 S HN 0.201 nan 8.310 nan 0.000 0.514 300 R N 0.720 121.121 120.500 -0.166 0.000 3.422 300 R HA -0.109 4.232 4.340 0.002 0.000 0.267 300 R C -0.921 175.293 176.300 -0.144 0.000 1.074 300 R CA 0.663 56.675 56.100 -0.146 0.000 0.718 300 R CB -2.611 27.622 30.300 -0.111 0.000 1.157 300 R HN 0.429 nan 8.270 nan 0.000 0.440 301 S N 0.722 116.311 115.700 -0.184 0.000 2.537 301 S HA 0.203 4.674 4.470 0.002 0.000 0.275 301 S C 0.571 175.009 174.600 -0.269 0.000 1.272 301 S CA -0.709 57.366 58.200 -0.209 0.000 1.050 301 S CB 1.343 64.382 63.200 -0.268 0.000 0.961 301 S HN 0.138 nan 8.310 nan 0.000 0.496 302 K N 3.110 123.382 120.400 -0.212 0.000 2.307 302 K HA 0.389 4.710 4.320 0.002 0.000 0.240 302 K C 0.927 177.371 176.600 -0.260 0.000 1.214 302 K CA -0.138 56.019 56.287 -0.217 0.000 1.149 302 K CB -0.282 32.152 32.500 -0.110 0.000 1.668 302 K HN 0.921 nan 8.250 nan 0.000 0.314 303 G N 1.389 109.929 108.800 -0.432 0.000 2.693 303 G HA2 -0.280 3.681 3.960 0.002 0.000 0.226 303 G HA3 -0.280 3.681 3.960 0.002 0.000 0.226 303 G C -0.738 173.912 174.900 -0.418 0.000 1.354 303 G CA -0.822 44.067 45.100 -0.352 0.000 0.873 303 G HN 0.340 nan 8.290 nan 0.000 0.562 304 F N -1.400 118.578 119.950 0.046 0.000 2.598 304 F HA 0.731 5.259 4.527 0.001 0.000 0.327 304 F C 0.514 176.336 175.800 0.037 0.000 1.057 304 F CA -0.978 57.043 58.000 0.036 0.000 0.957 304 F CB 2.531 41.566 39.000 0.057 0.000 1.278 304 F HN 0.380 nan 8.300 nan 0.000 0.484 305 V N 2.708 122.744 119.914 0.205 0.000 2.588 305 V HA 0.615 4.736 4.120 0.002 0.000 0.304 305 V C -1.375 174.763 176.094 0.074 0.000 1.042 305 V CA -0.631 61.738 62.300 0.115 0.000 0.877 305 V CB 2.034 33.886 31.823 0.049 0.000 0.996 305 V HN 0.560 nan 8.190 nan 0.000 0.425 306 L N 3.776 125.038 121.223 0.066 0.000 2.455 306 L HA 0.719 5.059 4.340 0.002 0.000 0.264 306 L C -0.312 176.566 176.870 0.013 0.000 0.968 306 L CA 0.070 54.927 54.840 0.028 0.000 0.827 306 L CB 2.423 44.504 42.059 0.037 0.000 1.317 306 L HN 0.616 nan 8.230 nan 0.000 0.407 307 S N 5.040 120.734 115.700 -0.010 0.000 2.430 307 S HA 0.614 5.085 4.470 0.002 0.000 0.289 307 S C -0.592 174.007 174.600 -0.000 0.000 1.143 307 S CA -0.560 57.619 58.200 -0.034 0.000 1.067 307 S CB -0.047 63.128 63.200 -0.041 0.000 0.964 307 S HN 0.604 nan 8.310 nan 0.000 0.485 308 L N 4.999 126.242 121.223 0.034 0.000 2.264 308 L HA 0.377 4.718 4.340 0.002 0.000 0.289 308 L C 1.069 178.037 176.870 0.164 0.000 1.044 308 L CA -0.459 54.456 54.840 0.123 0.000 0.807 308 L CB 1.662 43.851 42.059 0.217 0.000 1.192 308 L HN 0.875 nan 8.230 nan 0.000 0.425 309 S N -0.082 115.700 115.700 0.136 0.000 2.559 309 S HA 0.228 4.698 4.470 0.002 0.000 0.226 309 S C 1.173 175.905 174.600 0.220 0.000 1.000 309 S CA 0.222 58.508 58.200 0.143 0.000 0.948 309 S CB 0.917 64.148 63.200 0.052 0.000 0.870 309 S HN 0.983 nan 8.310 nan 0.000 0.497 310 G N 0.580 109.488 108.800 0.179 0.000 2.157 310 G HA2 -0.094 3.867 3.960 0.002 0.000 0.248 310 G HA3 -0.094 3.867 3.960 0.002 0.000 0.248 310 G C 0.445 175.399 174.900 0.089 0.000 0.979 310 G CA -0.160 45.016 45.100 0.127 0.000 0.650 310 G HN 1.072 nan 8.290 nan 0.000 0.529 311 G N -1.173 107.679 108.800 0.088 0.000 2.547 311 G HA2 0.713 4.674 3.960 0.002 0.000 0.291 311 G HA3 0.713 4.674 3.960 0.002 0.000 0.291 311 G C 1.249 176.186 174.900 0.062 0.000 1.211 311 G CA 0.728 45.869 45.100 0.069 0.000 0.950 311 G HN 1.190 nan 8.290 nan 0.000 0.504 312 A N -0.120 122.731 122.820 0.051 0.000 1.877 312 A HA -0.060 4.261 4.320 0.002 0.000 0.216 312 A C 1.987 179.614 177.584 0.072 0.000 1.186 312 A CA 2.167 54.237 52.037 0.055 0.000 0.620 312 A CB -0.488 18.533 19.000 0.035 0.000 0.822 312 A HN 0.572 nan 8.150 nan 0.000 0.443 313 D N 0.396 120.831 120.400 0.059 0.000 2.092 313 D HA -0.153 4.488 4.640 0.002 0.000 0.193 313 D C 2.481 178.819 176.300 0.063 0.000 0.994 313 D CA 2.084 56.119 54.000 0.057 0.000 0.828 313 D CB -0.661 40.163 40.800 0.041 0.000 0.963 313 D HN 0.584 nan 8.370 nan 0.000 0.450 314 S N 0.191 115.926 115.700 0.058 0.000 2.399 314 S HA -0.089 4.382 4.470 0.002 0.000 0.231 314 S C 2.147 176.791 174.600 0.074 0.000 1.022 314 S CA 1.161 59.394 58.200 0.055 0.000 0.983 314 S CB -0.208 63.025 63.200 0.056 0.000 0.803 314 S HN 0.020 nan 8.310 nan 0.000 0.480 315 S N 2.074 117.827 115.700 0.088 0.000 2.371 315 S HA 0.228 4.699 4.470 0.002 0.000 0.224 315 S C 2.364 177.058 174.600 0.155 0.000 1.029 315 S CA 0.796 59.057 58.200 0.102 0.000 0.978 315 S CB -0.734 62.519 63.200 0.087 0.000 0.833 315 S HN 0.765 nan 8.310 nan 0.000 0.466 316 A N 0.630 123.564 122.820 0.189 0.000 1.908 316 A HA -0.174 4.147 4.320 0.002 0.000 0.218 316 A C 2.374 180.103 177.584 0.243 0.000 1.181 316 A CA 1.654 53.877 52.037 0.312 0.000 0.627 316 A CB -1.290 17.875 19.000 0.275 0.000 0.818 316 A HN 0.619 nan 8.150 nan 0.000 0.445 317 C N -1.132 118.239 119.300 0.119 0.000 2.440 317 C HA 0.095 4.556 4.460 0.002 0.000 0.278 317 C C 3.308 178.319 174.990 0.035 0.000 1.295 317 C CA 0.625 59.664 59.018 0.035 0.000 1.738 317 C CB -1.372 26.355 27.740 -0.021 0.000 1.987 317 C HN 0.708 nan 8.230 nan 0.000 0.492 318 A N 0.524 123.388 122.820 0.073 0.000 1.877 318 A HA -0.006 4.315 4.320 0.002 0.000 0.216 318 A C 1.189 178.839 177.584 0.110 0.000 1.186 318 A CA 1.205 53.285 52.037 0.073 0.000 0.620 318 A CB -0.509 18.539 19.000 0.079 0.000 0.822 318 A HN 0.443 nan 8.150 nan 0.000 0.443 322 A N 0.356 123.249 122.820 0.121 0.000 1.883 322 A HA -0.074 4.247 4.320 0.002 0.000 0.217 322 A C 1.240 178.893 177.584 0.115 0.000 1.186 322 A CA 1.653 53.753 52.037 0.105 0.000 0.624 322 A CB -0.294 18.761 19.000 0.092 0.000 0.822 322 A HN 0.570 nan 8.150 nan 0.000 0.444 326 R N 1.685 122.037 120.500 -0.247 0.000 2.073 326 R HA -0.060 4.281 4.340 0.002 0.000 0.229 326 R C 2.032 178.229 176.300 -0.170 0.000 1.120 326 R CA 1.576 57.583 56.100 -0.155 0.000 0.967 326 R CB -0.077 30.241 30.300 0.031 0.000 0.862 326 R HN 0.192 nan 8.270 nan 0.000 0.436 327 K N 0.162 120.401 120.400 -0.269 0.000 2.026 327 K HA -0.108 4.213 4.320 0.002 0.000 0.208 327 K C 2.072 178.125 176.600 -0.912 0.000 1.048 327 K CA 1.643 57.650 56.287 -0.466 0.000 0.929 327 K CB -0.268 31.916 32.500 -0.527 0.000 0.713 327 K HN 0.254 nan 8.250 nan 0.000 0.439 328 G N 1.351 109.398 108.800 -1.255 0.000 2.404 328 G HA2 -0.243 3.718 3.960 0.002 0.000 0.215 328 G HA3 -0.243 3.718 3.960 0.002 0.000 0.215 328 G C 1.384 175.691 174.900 -0.988 0.000 1.174 328 G CA 0.780 45.033 45.100 -1.412 0.000 0.780 328 G HN 0.311 nan 8.290 nan 0.000 0.537 329 L N 1.029 121.493 121.223 -1.264 0.000 2.043 329 L HA -0.032 4.309 4.340 0.002 0.000 0.212 329 L C 2.601 179.332 176.870 -0.232 0.000 1.075 329 L CA 2.709 57.084 54.840 -0.775 0.000 0.752 329 L CB -0.581 41.084 42.059 -0.656 0.000 0.891 329 L HN 0.315 nan 8.230 nan 0.000 0.432 330 K N -0.470 119.819 120.400 -0.184 0.000 2.002 330 K HA -0.262 4.059 4.320 0.002 0.000 0.209 330 K C 2.214 178.696 176.600 -0.197 0.000 1.048 330 K CA 1.896 58.069 56.287 -0.190 0.000 0.930 330 K CB -0.340 32.003 32.500 -0.263 0.000 0.714 330 K HN 0.558 nan 8.250 nan 0.000 0.438 331 E N 0.222 120.269 120.200 -0.255 0.000 2.106 331 E HA -0.145 4.205 4.350 0.002 0.000 0.192 331 E C 1.906 178.461 176.600 -0.075 0.000 0.984 331 E CA 1.017 57.320 56.400 -0.161 0.000 0.806 331 E CB 0.100 29.691 29.700 -0.182 0.000 0.750 331 E HN 0.386 nan 8.360 nan 0.000 0.458 332 L N -0.577 120.605 121.223 -0.069 0.000 2.408 332 L HA 0.298 4.639 4.340 0.002 0.000 0.215 332 L C 1.050 177.952 176.870 0.052 0.000 1.081 332 L CA 0.250 55.114 54.840 0.041 0.000 0.840 332 L CB 0.124 42.269 42.059 0.143 0.000 1.002 332 L HN 0.274 nan 8.230 nan 0.000 0.468 333 G N 0.167 108.979 108.800 0.020 0.000 2.690 333 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 333 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 333 G C -0.030 174.921 174.900 0.085 0.000 1.277 333 G CA -0.212 44.914 45.100 0.043 0.000 0.799 333 G HN 0.005 nan 8.290 nan 0.000 0.613 334 L N 0.812 122.077 121.223 0.070 0.000 1.990 334 L HA -0.044 4.297 4.340 0.002 0.000 0.213 334 L C 3.052 179.974 176.870 0.087 0.000 1.072 334 L CA 3.660 58.541 54.840 0.069 0.000 0.755 334 L CB -0.803 41.281 42.059 0.042 0.000 0.889 334 L HN 0.901 nan 8.230 nan 0.000 0.432 335 T N -0.279 114.319 114.554 0.073 0.000 2.708 335 T HA -0.169 4.182 4.350 0.002 0.000 0.266 335 T C 1.864 176.614 174.700 0.085 0.000 1.037 335 T CA 1.446 63.586 62.100 0.067 0.000 1.146 335 T CB -0.634 68.270 68.868 0.059 0.000 0.865 335 T HN 0.541 nan 8.240 nan 0.000 0.435 336 A N 1.041 123.925 122.820 0.107 0.000 1.873 336 A HA 0.007 4.328 4.320 0.002 0.000 0.215 336 A C 2.040 179.730 177.584 0.177 0.000 1.186 336 A CA 1.331 53.444 52.037 0.127 0.000 0.616 336 A CB -0.989 18.086 19.000 0.125 0.000 0.823 336 A HN 0.455 nan 8.150 nan 0.000 0.442 337 F N 0.426 120.408 119.950 0.053 0.000 2.069 337 F HA -0.157 4.371 4.527 0.001 0.000 0.298 337 F C 1.764 177.655 175.800 0.151 0.000 1.113 337 F CA 1.763 59.810 58.000 0.077 0.000 1.214 337 F CB -0.379 38.595 39.000 -0.043 0.000 0.978 337 F HN 0.128 nan 8.300 nan 0.000 0.474 338 L N 0.393 121.613 121.223 -0.004 0.000 2.093 338 L HA -0.189 4.152 4.340 0.002 0.000 0.208 338 L C 2.563 179.407 176.870 -0.044 0.000 1.085 338 L CA 1.856 56.631 54.840 -0.108 0.000 0.755 338 L CB -1.319 40.652 42.059 -0.147 0.000 0.904 338 L HN 0.319 nan 8.230 nan 0.000 0.435 339 Q N -0.148 119.657 119.800 0.008 0.000 2.079 339 Q HA -0.253 4.088 4.340 0.002 0.000 0.200 339 Q C 2.270 178.279 176.000 0.015 0.000 0.974 339 Q CA 1.610 57.428 55.803 0.025 0.000 0.840 339 Q CB 0.002 28.768 28.738 0.046 0.000 0.898 339 Q HN 0.377 nan 8.270 nan 0.000 0.430 340 K N -0.510 119.918 120.400 0.046 0.000 2.211 340 K HA -0.033 4.288 4.320 0.002 0.000 0.203 340 K C 1.736 178.317 176.600 -0.031 0.000 1.050 340 K CA 1.267 57.596 56.287 0.069 0.000 0.945 340 K CB 0.124 32.785 32.500 0.269 0.000 0.732 340 K HN 0.090 nan 8.250 nan 0.000 0.451 341 S N 0.640 116.305 115.700 -0.058 0.000 2.522 341 S HA 0.022 4.493 4.470 0.002 0.000 0.227 341 S C -0.136 174.387 174.600 -0.127 0.000 0.986 341 S CA 0.173 58.303 58.200 -0.116 0.000 0.929 341 S CB -0.528 62.626 63.200 -0.076 0.000 0.769 341 S HN 0.485 nan 8.310 nan 0.000 0.529 345 T N 0.619 115.285 114.554 0.187 0.000 2.962 345 T HA 0.045 4.396 4.350 0.002 0.000 0.270 345 T C 1.842 176.632 174.700 0.150 0.000 1.088 345 T CA 0.952 63.137 62.100 0.142 0.000 1.127 345 T CB -0.356 68.563 68.868 0.086 0.000 0.883 345 T HN 0.164 nan 8.240 nan 0.000 0.493 346 L N -0.670 120.676 121.223 0.206 0.000 2.610 346 L HA 0.315 4.656 4.340 0.002 0.000 0.232 346 L C 0.021 176.799 176.870 -0.153 0.000 1.149 346 L CA 0.149 55.012 54.840 0.037 0.000 0.872 346 L CB -0.271 41.796 42.059 0.013 0.000 0.992 346 L HN 0.216 nan 8.230 nan 0.000 0.447 347 F N -1.721 118.278 119.950 0.082 0.000 2.598 347 F HA 0.260 4.788 4.527 0.002 0.000 0.327 347 F C 1.090 176.931 175.800 0.067 0.000 1.057 347 F CA -0.923 57.124 58.000 0.078 0.000 0.957 347 F CB 0.873 39.929 39.000 0.092 0.000 1.278 347 F HN -0.303 nan 8.300 nan 0.000 0.484 348 D N 0.013 120.565 120.400 0.253 0.000 2.394 348 D HA 0.090 4.731 4.640 0.002 0.000 0.237 348 D C -0.010 176.391 176.300 0.167 0.000 1.028 348 D CA 0.977 55.078 54.000 0.168 0.000 0.937 348 D CB 0.246 41.125 40.800 0.130 0.000 1.072 348 D HN 0.387 nan 8.370 nan 0.000 0.457 349 L N 0.376 121.710 121.223 0.185 0.000 3.088 349 L HA -0.125 4.215 4.340 0.002 0.000 0.711 349 L C -2.329 174.611 176.870 0.117 0.000 1.162 349 L CA -0.243 54.690 54.840 0.154 0.000 1.304 349 L CB -2.469 39.665 42.059 0.125 0.000 1.913 349 L HN 0.173 nan 8.230 nan 0.000 0.917 350 P HA 0.031 nan 4.420 nan 0.000 0.016 350 P C 0.354 177.840 177.300 0.310 0.000 0.515 350 P CA 1.921 65.131 63.100 0.184 0.000 1.033 350 P CB -0.360 31.444 31.700 0.174 0.000 1.900 351 A N 0.610 123.592 122.820 0.270 0.000 2.375 351 A HA 0.481 4.802 4.320 0.002 0.000 0.299 351 A C -0.019 177.683 177.584 0.196 0.000 1.044 351 A CA -0.324 51.924 52.037 0.351 0.000 0.585 351 A CB -0.269 18.855 19.000 0.207 0.000 1.438 351 A HN 0.617 nan 8.150 nan 0.000 0.574 352 L N -2.923 118.395 121.223 0.158 0.000 3.991 352 L HA -0.236 4.105 4.340 0.002 0.000 0.437 352 L C 0.251 177.158 176.870 0.062 0.000 1.138 352 L CA 2.788 57.685 54.840 0.094 0.000 0.964 352 L CB -2.354 39.747 42.059 0.070 0.000 1.867 352 L HN 1.225 nan 8.230 nan 0.000 1.028 353 Q N -1.449 118.378 119.800 0.046 0.000 2.063 353 Q HA 0.236 4.577 4.340 0.002 0.000 0.234 353 Q C 0.430 176.350 176.000 -0.133 0.000 0.748 353 Q CA 0.162 55.924 55.803 -0.069 0.000 0.915 353 Q CB 0.458 29.110 28.738 -0.143 0.000 1.188 353 Q HN 0.758 nan 8.270 nan 0.000 0.456 354 H N 0.748 119.833 119.070 0.025 0.000 2.629 354 H HA 0.434 4.991 4.556 0.001 0.000 0.357 354 H C -0.133 175.209 175.328 0.023 0.000 1.121 354 H CA 0.152 56.211 56.048 0.019 0.000 1.406 354 H CB 1.032 30.800 29.762 0.010 0.000 1.456 354 H HN 0.205 nan 8.280 nan 0.000 0.579 355 L N 1.351 122.652 121.223 0.129 0.000 2.341 355 L HA 0.575 4.916 4.340 0.002 0.000 0.267 355 L C -2.695 174.222 176.870 0.079 0.000 1.009 355 L CA -2.024 52.871 54.840 0.092 0.000 0.819 355 L CB 2.079 44.171 42.059 0.055 0.000 1.323 355 L HN 0.294 nan 8.230 nan 0.000 0.425 356 P HA 0.251 nan 4.420 nan 0.000 0.201 356 P C -0.018 177.409 177.300 0.211 0.000 1.882 356 P CA -0.324 62.840 63.100 0.107 0.000 1.129 356 P CB 0.320 32.065 31.700 0.075 0.000 1.794 357 F N 1.604 121.549 119.950 -0.007 0.000 2.546 357 F HA -0.375 4.153 4.527 0.002 0.000 0.676 357 F C 1.408 177.181 175.800 -0.045 0.000 0.489 357 F CA 2.578 60.559 58.000 -0.033 0.000 0.816 357 F CB -1.308 37.661 39.000 -0.053 0.000 1.671 357 F HN 0.261 nan 8.300 nan 0.000 0.264 358 E N 1.073 121.205 120.200 -0.114 0.000 2.204 358 E HA -0.146 4.205 4.350 0.002 0.000 0.194 358 E C 1.930 178.412 176.600 -0.196 0.000 0.989 358 E CA 1.768 58.036 56.400 -0.220 0.000 0.824 358 E CB -0.403 29.272 29.700 -0.042 0.000 0.756 358 E HN 0.761 nan 8.360 nan 0.000 0.477 359 E N 0.046 120.180 120.200 -0.109 0.000 2.072 359 E HA -0.244 4.106 4.350 0.002 0.000 0.191 359 E C 2.019 178.526 176.600 -0.156 0.000 0.985 359 E CA 1.386 57.733 56.400 -0.088 0.000 0.801 359 E CB -0.119 29.582 29.700 0.001 0.000 0.750 359 E HN 0.546 nan 8.360 nan 0.000 0.452 360 Q N -0.322 119.375 119.800 -0.172 0.000 2.230 360 Q HA 0.007 4.348 4.340 0.002 0.000 0.202 360 Q C 2.053 177.897 176.000 -0.260 0.000 0.963 360 Q CA 1.008 56.696 55.803 -0.191 0.000 0.866 360 Q CB -0.082 28.587 28.738 -0.115 0.000 0.931 360 Q HN 0.232 nan 8.270 nan 0.000 0.452 361 A N 1.860 124.440 122.820 -0.399 0.000 1.929 361 A HA -0.106 4.215 4.320 0.002 0.000 0.216 361 A C 2.019 179.457 177.584 -0.243 0.000 1.176 361 A CA 1.234 53.008 52.037 -0.438 0.000 0.628 361 A CB -0.202 18.425 19.000 -0.623 0.000 0.816 361 A HN 0.260 nan 8.150 nan 0.000 0.444 362 K N -0.237 120.055 120.400 -0.180 0.000 2.062 362 K HA -0.048 4.273 4.320 0.002 0.000 0.205 362 K C 1.998 178.565 176.600 -0.055 0.000 1.051 362 K CA 1.243 57.470 56.287 -0.101 0.000 0.941 362 K CB -0.124 32.325 32.500 -0.086 0.000 0.719 362 K HN 0.358 nan 8.250 nan 0.000 0.440 363 K N 0.737 121.102 120.400 -0.058 0.000 2.097 363 K HA -0.079 4.242 4.320 0.002 0.000 0.206 363 K C 2.052 178.747 176.600 0.158 0.000 1.049 363 K CA 1.084 57.378 56.287 0.013 0.000 0.933 363 K CB -0.050 32.441 32.500 -0.015 0.000 0.717 363 K HN 0.127 nan 8.250 nan 0.000 0.442 364 I N 0.480 121.131 120.570 0.134 0.000 2.233 364 I HA -0.221 3.950 4.170 0.002 0.000 0.243 364 I C 2.028 178.190 176.117 0.074 0.000 1.093 364 I CA 1.158 62.557 61.300 0.165 0.000 1.380 364 I CB -0.405 37.425 38.000 -0.284 0.000 1.067 364 I HN 0.113 nan 8.210 nan 0.000 0.413 365 T N 0.953 115.505 114.554 -0.005 0.000 2.881 365 T HA -0.123 4.227 4.350 0.002 0.000 0.270 365 T C 2.000 176.797 174.700 0.162 0.000 1.068 365 T CA 1.273 63.425 62.100 0.087 0.000 1.131 365 T CB -0.238 68.646 68.868 0.027 0.000 0.871 365 T HN 0.467 nan 8.240 nan 0.000 0.479 366 A N 0.713 123.601 122.820 0.114 0.000 1.969 366 A HA 0.008 4.329 4.320 0.002 0.000 0.218 366 A C 2.483 180.143 177.584 0.127 0.000 1.169 366 A CA 1.120 53.206 52.037 0.083 0.000 0.635 366 A CB -0.593 18.424 19.000 0.028 0.000 0.810 366 A HN 0.395 nan 8.150 nan 0.000 0.445 367 V N -1.812 118.231 119.914 0.215 0.000 2.599 367 V HA -0.052 4.069 4.120 0.002 0.000 0.245 367 V C 2.146 178.489 176.094 0.414 0.000 1.046 367 V CA 1.180 63.627 62.300 0.244 0.000 1.065 367 V CB -0.783 31.142 31.823 0.169 0.000 0.703 367 V HN 0.492 nan 8.190 nan 0.000 0.464 368 F N -0.364 119.722 119.950 0.227 0.000 2.163 368 F HA 0.183 4.711 4.527 0.001 0.000 0.297 368 F C 0.836 176.798 175.800 0.270 0.000 1.094 368 F CA 0.413 58.572 58.000 0.264 0.000 1.290 368 F CB -0.037 39.162 39.000 0.332 0.000 1.017 368 F HN 0.086 nan 8.300 nan 0.000 0.483 369 L N -0.064 121.406 121.223 0.411 0.000 2.325 369 L HA 0.447 4.788 4.340 0.002 0.000 0.281 369 L C -0.601 176.377 176.870 0.180 0.000 1.004 369 L CA -0.046 54.971 54.840 0.293 0.000 0.823 369 L CB 1.405 43.608 42.059 0.241 0.000 1.236 369 L HN -0.192 nan 8.230 nan 0.000 0.415 370 T N 3.377 118.028 114.554 0.160 0.000 2.842 370 T HA 0.515 4.866 4.350 0.002 0.000 0.308 370 T C -0.015 174.738 174.700 0.089 0.000 1.041 370 T CA -0.415 61.743 62.100 0.097 0.000 0.964 370 T CB 0.718 69.680 68.868 0.157 0.000 0.972 370 T HN 0.762 nan 8.240 nan 0.000 0.460 371 T N 0.349 114.924 114.554 0.036 0.000 2.943 371 T HA 0.874 5.225 4.350 0.002 0.000 0.284 371 T C -0.436 174.196 174.700 -0.114 0.000 1.015 371 T CA -1.014 61.107 62.100 0.035 0.000 1.042 371 T CB 1.790 70.743 68.868 0.142 0.000 1.055 371 T HN 0.672 nan 8.240 nan 0.000 0.500 372 A N 1.289 123.994 122.820 -0.191 0.000 2.488 372 A HA 0.578 4.899 4.320 0.002 0.000 0.295 372 A C -1.716 175.604 177.584 -0.440 0.000 1.045 372 A CA -0.872 50.865 52.037 -0.500 0.000 0.703 372 A CB 1.119 19.733 19.000 -0.643 0.000 1.271 372 A HN 0.948 nan 8.150 nan 0.000 0.400 373 Y N 2.082 121.995 120.300 -0.644 0.000 2.385 373 Y HA 0.510 5.061 4.550 0.002 0.000 0.341 373 Y C 0.099 175.734 175.900 -0.442 0.000 0.965 373 Y CA 0.051 57.972 58.100 -0.298 0.000 1.180 373 Y CB 1.024 39.512 38.460 0.046 0.000 1.139 373 Y HN 0.669 nan 8.280 nan 0.000 0.502 374 Q N 4.765 124.109 119.800 -0.759 0.000 2.314 374 Q HA 0.412 4.753 4.340 0.002 0.000 0.259 374 Q C -0.542 175.142 176.000 -0.527 0.000 0.951 374 Q CA -0.724 54.709 55.803 -0.617 0.000 0.909 374 Q CB 1.445 29.982 28.738 -0.335 0.000 1.236 374 Q HN 0.809 nan 8.270 nan 0.000 0.444 375 S N 1.208 116.737 115.700 -0.284 0.000 2.726 375 S HA 0.821 5.292 4.470 0.002 0.000 0.308 375 S C 0.025 174.620 174.600 -0.008 0.000 1.115 375 S CA -0.469 57.640 58.200 -0.151 0.000 0.965 375 S CB 2.018 65.234 63.200 0.025 0.000 1.145 375 S HN 0.628 nan 8.310 nan 0.000 0.532 376 T N -2.342 112.224 114.554 0.020 0.000 2.654 376 T HA 0.471 4.822 4.350 0.002 0.000 0.289 376 T C 0.929 175.664 174.700 0.058 0.000 1.062 376 T CA -0.892 61.237 62.100 0.048 0.000 1.041 376 T CB 0.917 69.813 68.868 0.047 0.000 1.417 376 T HN 0.808 nan 8.240 nan 0.000 0.510 377 R N 0.576 121.113 120.500 0.061 0.000 2.237 377 R HA 0.039 4.380 4.340 0.002 0.000 0.219 377 R C 1.472 177.815 176.300 0.072 0.000 1.080 377 R CA 1.199 57.336 56.100 0.061 0.000 0.995 377 R CB -0.613 29.722 30.300 0.059 0.000 0.875 377 R HN 0.567 nan 8.270 nan 0.000 0.462 378 N N 0.910 119.657 118.700 0.079 0.000 2.467 378 N HA 0.018 4.759 4.740 0.002 0.000 0.184 378 N C -0.276 175.290 175.510 0.094 0.000 1.106 378 N CA 0.031 53.136 53.050 0.092 0.000 0.892 378 N CB 0.355 38.906 38.487 0.106 0.000 0.969 378 N HN 0.185 nan 8.380 nan 0.000 0.454 379 S N -1.132 114.624 115.700 0.095 0.000 2.598 379 S HA 0.304 4.775 4.470 0.002 0.000 0.256 379 S C 0.968 175.649 174.600 0.135 0.000 1.350 379 S CA -0.222 58.061 58.200 0.139 0.000 0.984 379 S CB 1.256 64.571 63.200 0.192 0.000 0.930 379 S HN 0.352 nan 8.310 nan 0.000 0.577 380 G N -0.064 108.833 108.800 0.161 0.000 5.252 380 G HA2 0.418 4.379 3.960 0.002 0.000 0.214 380 G HA3 0.418 4.379 3.960 0.002 0.000 0.214 380 G C -0.044 174.920 174.900 0.107 0.000 0.817 380 G CA 0.163 45.330 45.100 0.112 0.000 0.715 380 G HN 0.837 nan 8.290 nan 0.000 0.480 381 D N 0.017 120.490 120.400 0.122 0.000 2.778 381 D HA -0.426 4.215 4.640 0.002 0.000 0.192 381 D C 1.427 177.802 176.300 0.125 0.000 1.100 381 D CA 2.519 56.581 54.000 0.104 0.000 1.025 381 D CB -1.153 39.667 40.800 0.032 0.000 1.093 381 D HN 0.618 nan 8.370 nan 0.000 0.400 382 E N -0.010 120.253 120.200 0.104 0.000 2.031 382 E HA -0.256 4.095 4.350 0.002 0.000 0.193 382 E C 2.099 178.741 176.600 0.069 0.000 0.994 382 E CA 2.004 58.449 56.400 0.076 0.000 0.800 382 E CB -0.881 28.863 29.700 0.073 0.000 0.752 382 E HN 0.660 nan 8.360 nan 0.000 0.447 383 T N -1.754 112.874 114.554 0.124 0.000 2.985 383 T HA -0.182 4.169 4.350 0.002 0.000 0.266 383 T C 1.867 176.565 174.700 -0.004 0.000 1.076 383 T CA 0.858 63.044 62.100 0.142 0.000 1.135 383 T CB -0.591 68.454 68.868 0.294 0.000 0.890 383 T HN 0.343 nan 8.240 nan 0.000 0.480 384 Y N 3.589 123.681 120.300 -0.347 0.000 2.070 384 Y HA -0.228 4.323 4.550 0.001 0.000 0.280 384 Y C 2.825 178.453 175.900 -0.453 0.000 1.148 384 Y CA 2.548 60.090 58.100 -0.930 0.000 1.125 384 Y CB -1.063 37.000 38.460 -0.661 0.000 0.975 384 Y HN 0.399 nan 8.280 nan 0.000 0.492 385 T N -2.644 111.756 114.554 -0.258 0.000 2.720 385 T HA -0.271 4.080 4.350 0.002 0.000 0.268 385 T C 2.222 176.746 174.700 -0.294 0.000 1.037 385 T CA 1.814 63.740 62.100 -0.290 0.000 1.144 385 T CB -1.241 67.582 68.868 -0.076 0.000 0.864 385 T HN 0.388 nan 8.240 nan 0.000 0.444 386 S N 1.337 116.929 115.700 -0.180 0.000 2.383 386 S HA 0.017 4.488 4.470 0.002 0.000 0.229 386 S C 2.388 176.895 174.600 -0.156 0.000 1.030 386 S CA 1.322 59.450 58.200 -0.120 0.000 1.002 386 S CB -0.896 62.281 63.200 -0.039 0.000 0.829 386 S HN 0.781 nan 8.310 nan 0.000 0.467 387 A N 0.900 123.600 122.820 -0.199 0.000 1.930 387 A HA 0.084 4.405 4.320 0.002 0.000 0.215 387 A C 2.099 179.425 177.584 -0.431 0.000 1.176 387 A CA 1.430 53.387 52.037 -0.134 0.000 0.632 387 A CB -0.545 18.520 19.000 0.109 0.000 0.819 387 A HN 0.594 nan 8.150 nan 0.000 0.445 388 K N -0.560 119.341 120.400 -0.831 0.000 2.057 388 K HA -0.114 4.207 4.320 0.002 0.000 0.206 388 K C 1.972 178.132 176.600 -0.735 0.000 1.050 388 K CA 1.790 57.285 56.287 -1.319 0.000 0.935 388 K CB -0.291 31.444 32.500 -1.276 0.000 0.715 388 K HN 0.427 nan 8.250 nan 0.000 0.439 389 T N 2.236 116.517 114.554 -0.456 0.000 2.622 389 T HA -0.185 4.166 4.350 0.002 0.000 0.266 389 T C 1.720 176.291 174.700 -0.215 0.000 1.047 389 T CA 1.417 63.353 62.100 -0.272 0.000 1.159 389 T CB -0.347 68.417 68.868 -0.172 0.000 0.863 389 T HN 0.160 nan 8.240 nan 0.000 0.422 390 L N 1.641 122.757 121.223 -0.179 0.000 1.990 390 L HA -0.103 4.237 4.340 0.002 0.000 0.213 390 L C 2.658 179.465 176.870 -0.106 0.000 1.072 390 L CA 2.232 57.010 54.840 -0.103 0.000 0.755 390 L CB -1.221 40.806 42.059 -0.054 0.000 0.889 390 L HN 0.266 nan 8.230 nan 0.000 0.432 391 A N -0.919 121.805 122.820 -0.160 0.000 1.908 391 A HA -0.253 4.068 4.320 0.002 0.000 0.218 391 A C 2.132 179.645 177.584 -0.118 0.000 1.181 391 A CA 1.985 53.961 52.037 -0.102 0.000 0.627 391 A CB -0.696 18.252 19.000 -0.087 0.000 0.818 391 A HN 0.674 nan 8.150 nan 0.000 0.445 392 E N 0.269 120.348 120.200 -0.201 0.000 2.072 392 E HA -0.136 4.215 4.350 0.002 0.000 0.191 392 E C 2.212 178.755 176.600 -0.094 0.000 0.985 392 E CA 1.357 57.669 56.400 -0.146 0.000 0.801 392 E CB -0.261 29.330 29.700 -0.182 0.000 0.750 392 E HN 0.790 nan 8.360 nan 0.000 0.452 393 S N 1.089 116.734 115.700 -0.092 0.000 2.507 393 S HA -0.080 4.391 4.470 0.002 0.000 0.235 393 S C 1.926 176.496 174.600 -0.050 0.000 0.988 393 S CA 0.831 58.993 58.200 -0.064 0.000 0.944 393 S CB -0.564 62.602 63.200 -0.057 0.000 0.762 393 S HN 0.456 nan 8.310 nan 0.000 0.526 394 I N -4.121 116.423 120.570 -0.043 0.000 4.227 394 I HA 0.583 4.754 4.170 0.002 0.000 0.334 394 I C 1.367 177.467 176.117 -0.028 0.000 1.341 394 I CA 0.039 61.322 61.300 -0.029 0.000 1.123 394 I CB -0.023 37.976 38.000 -0.001 0.000 1.097 394 I HN 0.291 nan 8.210 nan 0.000 0.399 395 G N 2.095 110.877 108.800 -0.031 0.000 2.157 395 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 395 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 395 G C 0.435 175.336 174.900 0.003 0.000 0.979 395 G CA 0.031 45.117 45.100 -0.024 0.000 0.650 395 G HN 0.904 nan 8.290 nan 0.000 0.529 396 A N 0.198 123.030 122.820 0.020 0.000 2.425 396 A HA 0.636 4.957 4.320 0.002 0.000 0.249 396 A C 0.898 178.497 177.584 0.025 0.000 1.084 396 A CA 1.036 53.103 52.037 0.050 0.000 0.781 396 A CB 0.293 19.338 19.000 0.075 0.000 1.019 396 A HN 0.811 nan 8.150 nan 0.000 0.490 397 T N 2.503 117.049 114.554 -0.013 0.000 2.853 397 T HA 0.288 4.639 4.350 0.002 0.000 0.298 397 T C -0.569 174.020 174.700 -0.185 0.000 0.978 397 T CA 0.911 62.925 62.100 -0.143 0.000 1.152 397 T CB -0.481 68.241 68.868 -0.243 0.000 0.914 397 T HN 0.394 nan 8.240 nan 0.000 0.539 398 F N 4.949 124.700 119.950 -0.333 0.000 2.426 398 F HA 0.557 5.085 4.527 0.001 0.000 0.348 398 F C -1.240 174.425 175.800 -0.224 0.000 1.124 398 F CA -1.185 56.671 58.000 -0.240 0.000 1.008 398 F CB 0.648 39.569 39.000 -0.131 0.000 1.139 398 F HN 0.439 nan 8.300 nan 0.000 0.452 399 Y N 3.373 123.330 120.300 -0.571 0.000 2.549 399 Y HA 0.459 5.010 4.550 0.001 0.000 0.339 399 Y C -0.406 175.070 175.900 -0.706 0.000 1.053 399 Y CA -1.584 56.291 58.100 -0.375 0.000 1.105 399 Y CB 1.840 40.271 38.460 -0.049 0.000 1.258 399 Y HN 0.614 nan 8.280 nan 0.000 0.478 400 N N 0.965 119.620 118.700 -0.074 0.000 2.369 400 N HA 0.558 5.299 4.740 0.002 0.000 0.287 400 N C -1.942 173.661 175.510 0.156 0.000 1.067 400 N CA -0.547 52.454 53.050 -0.081 0.000 0.888 400 N CB 1.583 40.184 38.487 0.190 0.000 1.616 400 N HN 0.614 nan 8.380 nan 0.000 0.482 401 W N 1.355 122.703 121.300 0.079 0.000 2.959 401 W HA 0.706 5.367 4.660 0.001 0.000 0.358 401 W C -1.498 175.041 176.519 0.034 0.000 1.228 401 W CA -0.963 56.407 57.345 0.042 0.000 1.183 401 W CB 0.470 29.931 29.460 0.002 0.000 1.467 401 W HN 0.402 nan 8.180 nan 0.000 0.578 402 S N 0.122 116.071 115.700 0.414 0.000 2.532 402 S HA 0.608 5.079 4.470 0.002 0.000 0.301 402 S C -0.195 174.578 174.600 0.289 0.000 1.083 402 S CA -0.192 58.163 58.200 0.258 0.000 1.025 402 S CB 1.451 64.738 63.200 0.145 0.000 1.056 402 S HN 1.338 nan 8.310 nan 0.000 0.494 403 V N 1.502 121.543 119.914 0.211 0.000 3.380 403 V HA 0.351 4.472 4.120 0.002 0.000 0.307 403 V C 1.176 177.327 176.094 0.096 0.000 1.434 403 V CA 0.496 62.894 62.300 0.164 0.000 1.075 403 V CB -0.292 31.649 31.823 0.196 0.000 0.954 403 V HN 0.795 nan 8.190 nan 0.000 0.444 404 D N 1.986 122.435 120.400 0.081 0.000 2.116 404 D HA -0.284 4.356 4.640 0.002 0.000 0.193 404 D C 2.003 178.324 176.300 0.034 0.000 0.998 404 D CA 2.180 56.215 54.000 0.059 0.000 0.836 404 D CB 0.091 40.924 40.800 0.055 0.000 0.951 404 D HN 0.680 nan 8.370 nan 0.000 0.449 405 E N -0.469 119.741 120.200 0.016 0.000 2.077 405 E HA -0.235 4.116 4.350 0.002 0.000 0.193 405 E C 1.844 178.401 176.600 -0.071 0.000 0.989 405 E CA 1.278 57.666 56.400 -0.021 0.000 0.800 405 E CB 0.073 29.757 29.700 -0.026 0.000 0.746 405 E HN 0.319 nan 8.360 nan 0.000 0.452 406 E N 0.367 120.516 120.200 -0.086 0.000 2.072 406 E HA -0.117 4.234 4.350 0.002 0.000 0.190 406 E C 2.058 178.541 176.600 -0.195 0.000 0.982 406 E CA 1.067 57.330 56.400 -0.228 0.000 0.803 406 E CB -0.063 29.546 29.700 -0.153 0.000 0.755 406 E HN 0.350 nan 8.360 nan 0.000 0.453 407 I N 1.075 121.678 120.570 0.056 0.000 2.202 407 I HA -0.223 3.947 4.170 0.002 0.000 0.242 407 I C 2.087 178.277 176.117 0.121 0.000 1.091 407 I CA 0.978 62.391 61.300 0.188 0.000 1.368 407 I CB -0.212 37.873 38.000 0.142 0.000 1.058 407 I HN 0.076 nan 8.210 nan 0.000 0.410 408 E N 0.404 120.635 120.200 0.052 0.000 2.110 408 E HA -0.274 4.077 4.350 0.002 0.000 0.193 408 E C 2.045 178.657 176.600 0.020 0.000 0.988 408 E CA 1.204 57.629 56.400 0.042 0.000 0.804 408 E CB -0.233 29.484 29.700 0.028 0.000 0.745 408 E HN 0.418 nan 8.360 nan 0.000 0.458 409 Q N -0.400 119.371 119.800 -0.048 0.000 2.123 409 Q HA -0.121 4.220 4.340 0.002 0.000 0.199 409 Q C 1.685 177.662 176.000 -0.038 0.000 0.966 409 Q CA 1.126 56.876 55.803 -0.089 0.000 0.845 409 Q CB -0.252 28.369 28.738 -0.196 0.000 0.907 409 Q HN 0.261 nan 8.270 nan 0.000 0.439 410 Y N 0.498 120.805 120.300 0.012 0.000 2.133 410 Y HA -0.117 4.434 4.550 0.002 0.000 0.287 410 Y C 2.213 178.120 175.900 0.012 0.000 1.134 410 Y CA 1.581 59.686 58.100 0.010 0.000 1.133 410 Y CB -0.537 37.928 38.460 0.010 0.000 0.987 410 Y HN 0.128 nan 8.280 nan 0.000 0.502 411 K N 0.220 120.735 120.400 0.192 0.000 2.063 411 K HA -0.215 4.106 4.320 0.002 0.000 0.208 411 K C 2.236 178.886 176.600 0.083 0.000 1.048 411 K CA 1.364 57.718 56.287 0.113 0.000 0.928 411 K CB -0.317 32.240 32.500 0.095 0.000 0.713 411 K HN 0.253 nan 8.250 nan 0.000 0.442 412 A N 0.515 123.377 122.820 0.069 0.000 1.877 412 A HA -0.142 4.179 4.320 0.002 0.000 0.216 412 A C 2.190 179.802 177.584 0.047 0.000 1.186 412 A CA 2.211 54.276 52.037 0.047 0.000 0.620 412 A CB -1.069 17.948 19.000 0.029 0.000 0.822 412 A HN 0.461 nan 8.150 nan 0.000 0.443 413 T N 0.385 114.974 114.554 0.058 0.000 2.788 413 T HA -0.102 4.249 4.350 0.002 0.000 0.268 413 T C 1.777 176.510 174.700 0.054 0.000 1.044 413 T CA 1.363 63.496 62.100 0.057 0.000 1.139 413 T CB -0.253 68.662 68.868 0.078 0.000 0.867 413 T HN 0.283 nan 8.240 nan 0.000 0.454 414 I N 1.585 122.193 120.570 0.064 0.000 2.133 414 I HA -0.079 4.092 4.170 0.002 0.000 0.238 414 I C 2.464 178.604 176.117 0.037 0.000 1.074 414 I CA 1.357 62.685 61.300 0.046 0.000 1.342 414 I CB -1.268 36.758 38.000 0.044 0.000 1.053 414 I HN 0.369 nan 8.210 nan 0.000 0.404 415 E N 0.508 120.732 120.200 0.041 0.000 2.147 415 E HA -0.281 4.070 4.350 0.002 0.000 0.199 415 E C 1.967 178.585 176.600 0.029 0.000 1.005 415 E CA 1.387 57.809 56.400 0.036 0.000 0.810 415 E CB -0.292 29.432 29.700 0.040 0.000 0.736 415 E HN 0.501 nan 8.360 nan 0.000 0.460 416 N N 0.827 119.545 118.700 0.029 0.000 2.171 416 N HA -0.122 4.619 4.740 0.002 0.000 0.184 416 N C 1.921 177.444 175.510 0.020 0.000 1.021 416 N CA 0.986 54.050 53.050 0.023 0.000 0.854 416 N CB 0.167 38.668 38.487 0.022 0.000 0.994 416 N HN 0.006 nan 8.380 nan 0.000 0.426 417 V N 2.638 122.565 119.914 0.022 0.000 2.343 417 V HA -0.190 3.931 4.120 0.002 0.000 0.247 417 V C 2.234 178.337 176.094 0.015 0.000 1.051 417 V CA 1.604 63.914 62.300 0.018 0.000 1.036 417 V CB -0.540 31.294 31.823 0.019 0.000 0.654 417 V HN 0.468 nan 8.190 nan 0.000 0.451 418 I N -1.752 118.828 120.570 0.017 0.000 3.735 418 I HA 0.183 4.354 4.170 0.002 0.000 0.310 418 I C 0.500 176.626 176.117 0.016 0.000 1.270 418 I CA 0.221 61.530 61.300 0.015 0.000 1.207 418 I CB -0.805 37.205 38.000 0.016 0.000 1.013 418 I HN 0.334 nan 8.210 nan 0.000 0.452 419 E N 2.268 122.478 120.200 0.016 0.000 2.228 419 E HA -0.251 4.100 4.350 0.002 0.000 0.213 419 E C -0.216 176.395 176.600 0.018 0.000 1.282 419 E CA 0.659 57.068 56.400 0.016 0.000 0.707 419 E CB -1.301 28.406 29.700 0.013 0.000 1.150 419 E HN 0.895 nan 8.360 nan 0.000 0.362 420 R N -2.312 118.201 120.500 0.022 0.000 2.765 420 R HA 0.478 4.819 4.340 0.002 0.000 0.277 420 R C -3.335 172.984 176.300 0.030 0.000 1.028 420 R CA -1.592 54.522 56.100 0.024 0.000 0.860 420 R CB 0.767 31.082 30.300 0.024 0.000 1.270 420 R HN -0.162 nan 8.270 nan 0.000 0.484 421 P HA 0.284 nan 4.420 nan 0.000 0.288 421 P C -0.769 176.563 177.300 0.054 0.000 1.267 421 P CA -0.562 62.564 63.100 0.044 0.000 0.815 421 P CB 1.131 32.856 31.700 0.043 0.000 0.989 422 L N 2.997 124.258 121.223 0.064 0.000 2.264 422 L HA 0.415 4.756 4.340 0.002 0.000 0.289 422 L C 1.165 178.104 176.870 0.115 0.000 1.044 422 L CA -0.124 54.760 54.840 0.074 0.000 0.807 422 L CB 1.014 43.110 42.059 0.063 0.000 1.192 422 L HN 0.481 nan 8.230 nan 0.000 0.425 423 T N -2.665 111.968 114.554 0.132 0.000 2.930 423 T HA 0.292 4.642 4.350 0.002 0.000 0.290 423 T C 0.361 175.233 174.700 0.286 0.000 1.052 423 T CA -0.698 61.531 62.100 0.214 0.000 1.017 423 T CB 1.195 70.152 68.868 0.148 0.000 1.137 423 T HN 0.423 nan 8.240 nan 0.000 0.511 424 W N 0.540 121.852 121.300 0.020 0.000 2.632 424 W HA 0.189 4.850 4.660 0.001 0.000 0.248 424 W C 0.955 177.487 176.519 0.022 0.000 1.259 424 W CA 0.182 57.540 57.345 0.021 0.000 1.288 424 W CB -0.711 28.762 29.460 0.022 0.000 1.136 424 W HN 0.687 nan 8.180 nan 0.000 0.640 425 E N 1.287 121.626 120.200 0.231 0.000 2.044 425 E HA 0.114 4.465 4.350 0.002 0.000 0.282 425 E C 0.830 177.488 176.600 0.096 0.000 1.031 425 E CA 0.060 56.544 56.400 0.140 0.000 0.824 425 E CB -0.022 29.741 29.700 0.105 0.000 1.076 425 E HN -0.185 nan 8.360 nan 0.000 0.395 426 K N 3.286 123.733 120.400 0.078 0.000 3.407 426 K HA -0.185 4.136 4.320 0.002 0.000 0.312 426 K C -0.566 176.058 176.600 0.040 0.000 1.302 426 K CA 1.334 57.653 56.287 0.053 0.000 0.931 426 K CB -1.165 31.363 32.500 0.047 0.000 1.257 426 K HN 0.635 nan 8.250 nan 0.000 0.454 427 D N -0.565 119.860 120.400 0.043 0.000 2.556 427 D HA 0.027 4.668 4.640 0.002 0.000 0.237 427 D C 1.027 177.312 176.300 -0.026 0.000 1.296 427 D CA -0.086 53.925 54.000 0.019 0.000 0.807 427 D CB 0.275 41.099 40.800 0.040 0.000 1.084 427 D HN 0.142 nan 8.370 nan 0.000 0.510 428 D N 1.544 121.926 120.400 -0.032 0.000 2.137 428 D HA -0.171 4.470 4.640 0.002 0.000 0.189 428 D C 2.089 178.303 176.300 -0.145 0.000 0.998 428 D CA 1.338 55.266 54.000 -0.120 0.000 0.839 428 D CB 0.054 40.819 40.800 -0.059 0.000 0.962 428 D HN 0.114 nan 8.370 nan 0.000 0.446 429 I N -0.018 120.502 120.570 -0.082 0.000 2.118 429 I HA -0.325 3.846 4.170 0.002 0.000 0.241 429 I C 2.427 178.494 176.117 -0.084 0.000 1.070 429 I CA 1.605 62.859 61.300 -0.078 0.000 1.327 429 I CB -0.746 37.232 38.000 -0.037 0.000 1.034 429 I HN 0.136 nan 8.210 nan 0.000 0.405 430 T N 1.500 116.017 114.554 -0.061 0.000 2.665 430 T HA -0.174 4.177 4.350 0.002 0.000 0.268 430 T C 1.945 176.602 174.700 -0.072 0.000 1.035 430 T CA 1.427 63.496 62.100 -0.052 0.000 1.151 430 T CB -0.393 68.458 68.868 -0.029 0.000 0.862 430 T HN 0.255 nan 8.240 nan 0.000 0.438 431 L N 0.562 121.724 121.223 -0.101 0.000 2.046 431 L HA -0.142 4.199 4.340 0.002 0.000 0.208 431 L C 2.901 179.677 176.870 -0.157 0.000 1.077 431 L CA 1.392 56.156 54.840 -0.127 0.000 0.747 431 L CB -0.617 41.318 42.059 -0.206 0.000 0.896 431 L HN 0.329 nan 8.230 nan 0.000 0.432 432 Q N -0.171 119.511 119.800 -0.196 0.000 2.084 432 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 432 Q C 1.973 177.892 176.000 -0.135 0.000 0.978 432 Q CA 1.428 57.117 55.803 -0.189 0.000 0.844 432 Q CB -0.134 28.483 28.738 -0.202 0.000 0.898 432 Q HN 0.498 nan 8.270 nan 0.000 0.426 433 N N 0.649 119.282 118.700 -0.111 0.000 2.244 433 N HA -0.119 4.621 4.740 0.002 0.000 0.183 433 N C 1.615 177.084 175.510 -0.068 0.000 1.016 433 N CA 0.685 53.682 53.050 -0.088 0.000 0.866 433 N CB -0.124 38.322 38.487 -0.069 0.000 0.980 433 N HN 0.184 nan 8.380 nan 0.000 0.430 434 I N 1.729 122.263 120.570 -0.059 0.000 2.394 434 I HA -0.180 3.991 4.170 0.002 0.000 0.251 434 I C 2.018 178.128 176.117 -0.012 0.000 1.136 434 I CA 1.154 62.432 61.300 -0.037 0.000 1.425 434 I CB -0.206 37.789 38.000 -0.009 0.000 1.079 434 I HN 0.014 nan 8.210 nan 0.000 0.425 435 Q N 0.505 120.289 119.800 -0.027 0.000 2.096 435 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 435 Q C 2.300 178.294 176.000 -0.010 0.000 0.982 435 Q CA 2.038 57.832 55.803 -0.015 0.000 0.850 435 Q CB -0.557 28.156 28.738 -0.042 0.000 0.901 435 Q HN 0.658 nan 8.270 nan 0.000 0.422 436 A N 0.692 123.494 122.820 -0.030 0.000 1.903 436 A HA -0.074 4.247 4.320 0.002 0.000 0.213 436 A C 2.079 179.667 177.584 0.005 0.000 1.185 436 A CA 0.623 52.648 52.037 -0.021 0.000 0.628 436 A CB -0.261 18.710 19.000 -0.049 0.000 0.830 436 A HN 0.211 nan 8.150 nan 0.000 0.446 437 R N -0.507 119.987 120.500 -0.009 0.000 2.152 437 R HA -0.091 4.250 4.340 0.002 0.000 0.232 437 R C 2.136 178.448 176.300 0.020 0.000 1.117 437 R CA 1.010 57.106 56.100 -0.007 0.000 0.981 437 R CB -0.462 29.805 30.300 -0.056 0.000 0.870 437 R HN 0.514 nan 8.270 nan 0.000 0.451 438 G N 0.640 109.469 108.800 0.049 0.000 2.484 438 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 438 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 438 G C 1.410 176.406 174.900 0.161 0.000 1.130 438 G CA 0.028 45.214 45.100 0.143 0.000 0.784 438 G HN 0.252 nan 8.290 nan 0.000 0.543 439 R N 0.011 120.587 120.500 0.126 0.000 2.246 439 R HA 0.317 4.658 4.340 0.002 0.000 0.199 439 R C 2.781 179.186 176.300 0.174 0.000 0.984 439 R CA 0.547 56.743 56.100 0.159 0.000 1.015 439 R CB 0.037 30.396 30.300 0.099 0.000 0.930 439 R HN 0.292 nan 8.270 nan 0.000 0.475 440 A N 2.335 125.244 122.820 0.149 0.000 1.855 440 A HA -0.034 4.287 4.320 0.002 0.000 0.215 440 A C -0.491 177.250 177.584 0.263 0.000 1.191 440 A CA 0.980 53.133 52.037 0.193 0.000 0.613 440 A CB -1.270 17.838 19.000 0.180 0.000 0.829 440 A HN 0.090 nan 8.150 nan 0.000 0.442 441 P HA -0.191 nan 4.420 nan 0.000 0.216 441 P C 1.680 179.077 177.300 0.162 0.000 1.157 441 P CA 1.336 64.539 63.100 0.171 0.000 0.880 441 P CB -0.060 31.715 31.700 0.125 0.000 0.791 442 I N -1.784 118.853 120.570 0.112 0.000 2.333 442 I HA -0.161 4.009 4.170 0.002 0.000 0.246 442 I C 2.002 178.185 176.117 0.109 0.000 1.106 442 I CA 1.025 62.321 61.300 -0.006 0.000 1.411 442 I CB -0.256 37.604 38.000 -0.233 0.000 1.082 442 I HN -0.208 nan 8.210 nan 0.000 0.420 443 I N 0.382 121.117 120.570 0.274 0.000 2.335 443 I HA -0.199 3.972 4.170 0.002 0.000 0.251 443 I C 0.953 177.174 176.117 0.173 0.000 1.129 443 I CA 1.144 62.618 61.300 0.290 0.000 1.402 443 I CB -0.298 37.822 38.000 0.200 0.000 1.069 443 I HN 0.214 nan 8.210 nan 0.000 0.424 447 T N 0.698 115.338 114.554 0.143 0.000 2.708 447 T HA -0.061 4.290 4.350 0.002 0.000 0.266 447 T C 1.463 176.262 174.700 0.166 0.000 1.037 447 T CA 1.847 64.014 62.100 0.111 0.000 1.146 447 T CB -0.280 68.577 68.868 -0.018 0.000 0.865 447 T HN 0.321 nan 8.240 nan 0.000 0.435 448 N N 0.966 119.807 118.700 0.236 0.000 2.166 448 N HA -0.048 4.693 4.740 0.002 0.000 0.186 448 N C 1.975 177.542 175.510 0.096 0.000 1.019 448 N CA 0.666 53.822 53.050 0.177 0.000 0.856 448 N CB -0.630 37.947 38.487 0.151 0.000 0.993 448 N HN 0.212 nan 8.380 nan 0.000 0.426 449 V N 1.748 121.710 119.914 0.081 0.000 2.295 449 V HA -0.156 3.965 4.120 0.002 0.000 0.246 449 V C 2.132 178.258 176.094 0.053 0.000 1.049 449 V CA 1.408 63.739 62.300 0.050 0.000 1.024 449 V CB -0.242 31.602 31.823 0.036 0.000 0.648 449 V HN 0.234 nan 8.190 nan 0.000 0.447 450 K N -0.542 119.900 120.400 0.069 0.000 2.432 450 K HA 0.019 4.340 4.320 0.002 0.000 0.196 450 K C 0.770 177.389 176.600 0.031 0.000 1.038 450 K CA 0.195 56.517 56.287 0.058 0.000 0.986 450 K CB -0.156 32.392 32.500 0.080 0.000 0.782 450 K HN 0.609 nan 8.250 nan 0.000 0.485 451 Q N -0.990 118.835 119.800 0.041 0.000 2.487 451 Q HA -0.202 4.139 4.340 0.002 0.000 0.279 451 Q C -0.192 175.802 176.000 -0.010 0.000 1.228 451 Q CA 0.463 56.281 55.803 0.025 0.000 0.873 451 Q CB -1.815 26.924 28.738 0.003 0.000 1.260 451 Q HN 0.378 nan 8.270 nan 0.000 0.471 452 A N 0.100 122.917 122.820 -0.004 0.000 2.378 452 A HA 0.787 5.108 4.320 0.002 0.000 0.293 452 A C -0.496 177.040 177.584 -0.080 0.000 1.250 452 A CA -0.564 51.429 52.037 -0.072 0.000 0.915 452 A CB 0.769 19.745 19.000 -0.041 0.000 1.402 452 A HN 0.241 nan 8.150 nan 0.000 0.502 453 L N 0.366 121.489 121.223 -0.166 0.000 2.280 453 L HA 0.542 4.883 4.340 0.002 0.000 0.287 453 L C -0.789 176.044 176.870 -0.061 0.000 1.023 453 L CA -0.593 54.176 54.840 -0.119 0.000 0.819 453 L CB 0.954 42.884 42.059 -0.215 0.000 1.212 453 L HN 0.591 nan 8.230 nan 0.000 0.420 454 L N 6.644 127.735 121.223 -0.220 0.000 2.361 454 L HA 0.425 4.766 4.340 0.002 0.000 0.278 454 L C -0.403 176.358 176.870 -0.181 0.000 1.113 454 L CA 0.413 55.057 54.840 -0.326 0.000 0.849 454 L CB 0.200 41.723 42.059 -0.893 0.000 1.155 454 L HN 0.532 nan 8.230 nan 0.000 0.452 455 I N 4.440 124.963 120.570 -0.079 0.000 2.395 455 I HA 0.174 4.345 4.170 0.002 0.000 0.289 455 I C 0.585 176.638 176.117 -0.106 0.000 1.023 455 I CA -0.170 61.087 61.300 -0.073 0.000 1.350 455 I CB 1.230 39.200 38.000 -0.050 0.000 1.409 455 I HN 0.627 nan 8.210 nan 0.000 0.507 456 T N 2.829 117.317 114.554 -0.110 0.000 2.829 456 T HA 0.237 4.588 4.350 0.002 0.000 0.282 456 T C 0.883 175.534 174.700 -0.082 0.000 0.990 456 T CA -0.540 61.508 62.100 -0.086 0.000 1.028 456 T CB 0.975 69.799 68.868 -0.073 0.000 0.951 456 T HN 0.795 nan 8.240 nan 0.000 0.460 457 T N 0.936 115.460 114.554 -0.050 0.000 3.122 457 T HA 0.211 4.562 4.350 0.002 0.000 0.250 457 T C 0.952 175.640 174.700 -0.019 0.000 1.067 457 T CA 0.011 62.091 62.100 -0.034 0.000 0.966 457 T CB -0.481 68.384 68.868 -0.005 0.000 1.002 457 T HN 0.699 nan 8.240 nan 0.000 0.542 458 S N 2.783 118.469 115.700 -0.022 0.000 2.558 458 S HA 0.247 4.718 4.470 0.002 0.000 0.288 458 S C 0.148 174.732 174.600 -0.027 0.000 1.318 458 S CA -0.776 57.421 58.200 -0.005 0.000 1.056 458 S CB 0.047 63.240 63.200 -0.010 0.000 0.853 458 S HN 0.761 nan 8.310 nan 0.000 0.505 459 N N 1.434 120.122 118.700 -0.020 0.000 2.530 459 N HA 0.350 5.091 4.740 0.002 0.000 0.283 459 N C 0.687 176.170 175.510 -0.046 0.000 1.238 459 N CA -1.225 51.804 53.050 -0.036 0.000 0.971 459 N CB 0.489 38.958 38.487 -0.030 0.000 1.195 459 N HN 0.636 nan 8.380 nan 0.000 0.583 460 R N -0.389 120.074 120.500 -0.060 0.000 2.096 460 R HA -0.057 4.284 4.340 0.002 0.000 0.235 460 R C 1.265 177.559 176.300 -0.011 0.000 1.127 460 R CA 1.472 57.538 56.100 -0.056 0.000 0.968 460 R CB -0.308 29.920 30.300 -0.119 0.000 0.861 460 R HN 0.697 nan 8.270 nan 0.000 0.440 461 S N 0.752 116.438 115.700 -0.024 0.000 2.356 461 S HA -0.154 4.317 4.470 0.002 0.000 0.223 461 S C 1.547 176.134 174.600 -0.022 0.000 1.032 461 S CA 1.505 59.700 58.200 -0.010 0.000 1.005 461 S CB -0.153 63.010 63.200 -0.061 0.000 0.867 461 S HN 0.460 nan 8.310 nan 0.000 0.449 462 E N 0.659 120.823 120.200 -0.060 0.000 2.153 462 E HA -0.078 4.273 4.350 0.002 0.000 0.194 462 E C 2.310 178.918 176.600 0.012 0.000 0.988 462 E CA 0.848 57.239 56.400 -0.015 0.000 0.811 462 E CB -0.377 29.354 29.700 0.051 0.000 0.746 462 E HN 0.577 nan 8.360 nan 0.000 0.466 463 G N 1.340 110.127 108.800 -0.021 0.000 2.422 463 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 463 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 463 G C 1.099 175.938 174.900 -0.101 0.000 1.140 463 G CA 0.726 45.783 45.100 -0.070 0.000 0.775 463 G HN 0.117 nan 8.290 nan 0.000 0.545 464 D N 0.287 120.699 120.400 0.020 0.000 2.117 464 D HA -0.113 4.528 4.640 0.002 0.000 0.197 464 D C 2.558 178.788 176.300 -0.117 0.000 0.987 464 D CA 1.739 55.803 54.000 0.106 0.000 0.829 464 D CB -0.212 40.802 40.800 0.357 0.000 0.961 464 D HN 0.409 nan 8.370 nan 0.000 0.460 465 V N -3.457 116.411 119.914 -0.077 0.000 3.214 465 V HA 0.569 4.690 4.120 0.002 0.000 0.330 465 V C 1.119 177.168 176.094 -0.074 0.000 1.403 465 V CA 0.285 62.528 62.300 -0.094 0.000 1.143 465 V CB 0.103 31.922 31.823 -0.007 0.000 1.098 465 V HN 0.197 nan 8.190 nan 0.000 0.463 466 G N 0.424 109.148 108.800 -0.127 0.000 2.225 466 G HA2 -0.430 3.531 3.960 0.002 0.000 0.267 466 G HA3 -0.430 3.531 3.960 0.002 0.000 0.267 466 G C 0.357 175.230 174.900 -0.045 0.000 1.024 466 G CA 0.922 45.937 45.100 -0.141 0.000 0.784 466 G HN 0.907 nan 8.290 nan 0.000 0.507 467 Y N 0.646 120.884 120.300 -0.104 0.000 2.207 467 Y HA 0.196 4.747 4.550 0.002 0.000 0.287 467 Y C 2.113 177.968 175.900 -0.075 0.000 1.156 467 Y CA 1.893 59.950 58.100 -0.071 0.000 1.182 467 Y CB -0.264 38.163 38.460 -0.055 0.000 0.979 467 Y HN 0.791 nan 8.280 nan 0.000 0.521 468 A N 0.520 123.307 122.820 -0.054 0.000 2.407 468 A HA 0.354 4.675 4.320 0.002 0.000 0.248 468 A C 0.602 178.083 177.584 -0.172 0.000 1.082 468 A CA 0.245 52.202 52.037 -0.135 0.000 0.785 468 A CB -0.114 18.851 19.000 -0.060 0.000 1.020 468 A HN 0.373 nan 8.150 nan 0.000 0.489 472 G N 1.034 109.844 108.800 0.017 0.000 2.560 472 G HA2 0.075 4.036 3.960 0.002 0.000 0.212 472 G HA3 0.075 4.036 3.960 0.002 0.000 0.212 472 G C 0.645 175.551 174.900 0.009 0.000 2.038 472 G CA 0.115 45.218 45.100 0.006 0.000 0.728 472 G HN 0.059 nan 8.290 nan 0.000 0.784 473 D N 1.229 121.617 120.400 -0.021 0.000 2.319 473 D HA -0.020 4.621 4.640 0.002 0.000 0.230 473 D C 1.770 178.057 176.300 -0.022 0.000 1.094 473 D CA 1.162 55.150 54.000 -0.020 0.000 0.856 473 D CB -0.167 40.615 40.800 -0.030 0.000 0.915 473 D HN 0.409 nan 8.370 nan 0.000 0.517 474 T N -3.347 111.197 114.554 -0.015 0.000 3.060 474 T HA 0.406 4.757 4.350 0.002 0.000 0.249 474 T C 1.054 175.768 174.700 0.024 0.000 1.079 474 T CA -0.172 61.917 62.100 -0.018 0.000 1.013 474 T CB 0.060 68.904 68.868 -0.039 0.000 0.975 474 T HN 0.217 nan 8.240 nan 0.000 0.518 475 A N 0.732 123.588 122.820 0.059 0.000 2.511 475 A HA 0.633 4.954 4.320 0.002 0.000 0.242 475 A C 0.998 178.602 177.584 0.034 0.000 1.069 475 A CA 0.400 52.530 52.037 0.155 0.000 0.763 475 A CB -0.763 18.365 19.000 0.214 0.000 1.001 475 A HN 1.379 nan 8.150 nan 0.000 0.498 476 G N 0.169 109.047 108.800 0.129 0.000 2.369 476 G HA2 0.476 4.437 3.960 0.002 0.000 0.295 476 G HA3 0.476 4.437 3.960 0.002 0.000 0.295 476 G C 0.245 175.203 174.900 0.095 0.000 1.298 476 G CA -0.043 44.993 45.100 -0.106 0.000 0.940 476 G HN 1.505 nan 8.290 nan 0.000 0.536 477 G N -1.142 107.663 108.800 0.008 0.000 3.079 477 G HA2 0.537 4.498 3.960 0.002 0.000 0.233 477 G HA3 0.537 4.498 3.960 0.002 0.000 0.233 477 G C 0.272 175.183 174.900 0.018 0.000 1.062 477 G CA 0.812 45.974 45.100 0.104 0.000 0.809 477 G HN 1.215 nan 8.290 nan 0.000 0.535 478 I N -0.108 120.404 120.570 -0.096 0.000 2.722 478 I HA 0.619 4.790 4.170 0.002 0.000 0.292 478 I C -1.616 174.337 176.117 -0.273 0.000 1.267 478 I CA -1.265 59.870 61.300 -0.275 0.000 1.036 478 I CB 2.315 40.044 38.000 -0.450 0.000 1.281 478 I HN -0.061 nan 8.210 nan 0.000 0.423 479 A N 8.660 131.272 122.820 -0.346 0.000 2.802 479 A HA 0.553 4.874 4.320 0.002 0.000 0.344 479 A C -2.117 175.204 177.584 -0.437 0.000 1.215 479 A CA -1.287 50.576 52.037 -0.291 0.000 0.821 479 A CB -0.016 18.870 19.000 -0.191 0.000 1.099 479 A HN 0.575 nan 8.150 nan 0.000 0.479 480 P HA -0.141 nan 4.420 nan 0.000 0.221 480 P C 0.831 177.960 177.300 -0.285 0.000 1.145 480 P CA 1.148 63.866 63.100 -0.637 0.000 0.795 480 P CB -0.031 31.397 31.700 -0.452 0.000 0.775 481 I N -6.140 114.340 120.570 -0.149 0.000 3.947 481 I HA 0.486 4.657 4.170 0.002 0.000 0.327 481 I C 1.562 177.646 176.117 -0.054 0.000 1.519 481 I CA -0.351 60.941 61.300 -0.012 0.000 1.122 481 I CB -0.082 37.949 38.000 0.052 0.000 1.146 481 I HN -0.312 nan 8.210 nan 0.000 0.442 482 A N 1.481 124.235 122.820 -0.110 0.000 2.216 482 A HA 0.214 4.535 4.320 0.002 0.000 0.214 482 A C 2.069 179.586 177.584 -0.113 0.000 1.160 482 A CA 1.263 53.240 52.037 -0.100 0.000 0.725 482 A CB -0.784 18.151 19.000 -0.109 0.000 0.784 482 A HN 0.587 nan 8.150 nan 0.000 0.472 483 G N -0.717 108.007 108.800 -0.127 0.000 2.939 483 G HA2 0.361 4.322 3.960 0.002 0.000 0.210 483 G HA3 0.361 4.322 3.960 0.002 0.000 0.210 483 G C 0.450 175.180 174.900 -0.282 0.000 1.160 483 G CA 0.821 45.795 45.100 -0.210 0.000 0.770 483 G HN 0.829 nan 8.290 nan 0.000 0.543 484 V N -0.552 119.255 119.914 -0.178 0.000 2.769 484 V HA 0.631 4.752 4.120 0.002 0.000 0.312 484 V C -0.622 175.406 176.094 -0.110 0.000 1.061 484 V CA -1.470 60.710 62.300 -0.200 0.000 0.931 484 V CB 1.779 33.476 31.823 -0.209 0.000 1.010 484 V HN 0.184 nan 8.190 nan 0.000 0.433 485 D N 2.505 122.852 120.400 -0.088 0.000 2.358 485 D HA 0.191 4.832 4.640 0.002 0.000 0.244 485 D C 1.147 177.457 176.300 0.016 0.000 1.163 485 D CA -0.108 53.873 54.000 -0.032 0.000 0.945 485 D CB 0.954 41.741 40.800 -0.022 0.000 1.152 485 D HN 0.799 nan 8.370 nan 0.000 0.451 486 K N 0.318 120.707 120.400 -0.018 0.000 2.103 486 K HA -0.214 4.107 4.320 0.002 0.000 0.207 486 K C 0.598 177.192 176.600 -0.010 0.000 1.048 486 K CA 1.312 57.582 56.287 -0.029 0.000 0.930 486 K CB -0.294 32.157 32.500 -0.082 0.000 0.716 486 K HN 0.312 nan 8.250 nan 0.000 0.444 487 D N 0.248 120.649 120.400 0.001 0.000 2.264 487 D HA -0.117 4.524 4.640 0.002 0.000 0.208 487 D C 1.590 177.899 176.300 0.016 0.000 0.966 487 D CA 0.756 54.758 54.000 0.002 0.000 0.864 487 D CB -0.171 40.633 40.800 0.007 0.000 0.933 487 D HN 0.256 nan 8.370 nan 0.000 0.499 488 F N 1.354 121.248 119.950 -0.093 0.000 2.149 488 F HA -0.076 4.452 4.527 0.002 0.000 0.294 488 F C 2.056 177.794 175.800 -0.104 0.000 1.095 488 F CA 0.608 58.529 58.000 -0.130 0.000 1.276 488 F CB 0.001 38.887 39.000 -0.191 0.000 1.023 488 F HN -0.221 nan 8.300 nan 0.000 0.480 489 I N 1.069 121.629 120.570 -0.017 0.000 2.248 489 I HA -0.302 3.869 4.170 0.002 0.000 0.248 489 I C 2.538 178.633 176.117 -0.037 0.000 1.107 489 I CA 1.505 62.787 61.300 -0.030 0.000 1.373 489 I CB -1.347 36.673 38.000 0.035 0.000 1.055 489 I HN 0.265 nan 8.210 nan 0.000 0.418 490 R N 0.593 121.057 120.500 -0.060 0.000 2.070 490 R HA -0.178 4.163 4.340 0.002 0.000 0.233 490 R C 2.539 178.784 176.300 -0.092 0.000 1.137 490 R CA 2.137 58.206 56.100 -0.053 0.000 0.945 490 R CB -0.384 29.889 30.300 -0.045 0.000 0.845 490 R HN 0.215 nan 8.270 nan 0.000 0.430 491 S N -0.565 115.032 115.700 -0.171 0.000 2.399 491 S HA -0.174 4.297 4.470 0.002 0.000 0.231 491 S C 1.513 175.980 174.600 -0.221 0.000 1.022 491 S CA 1.245 59.323 58.200 -0.203 0.000 0.983 491 S CB -0.371 62.669 63.200 -0.266 0.000 0.803 491 S HN 0.625 nan 8.310 nan 0.000 0.480 492 W N 1.487 122.464 121.300 -0.538 0.000 2.453 492 W HA 0.214 4.875 4.660 0.001 0.000 0.289 492 W C 1.792 178.292 176.519 -0.032 0.000 1.215 492 W CA 0.665 57.770 57.345 -0.401 0.000 1.297 492 W CB -0.335 28.724 29.460 -0.669 0.000 1.113 492 W HN 0.244 nan 8.180 nan 0.000 0.551 493 L N 0.303 121.540 121.223 0.023 0.000 2.131 493 L HA -0.191 4.150 4.340 0.002 0.000 0.210 493 L C 2.545 179.340 176.870 -0.125 0.000 1.092 493 L CA 1.370 56.190 54.840 -0.034 0.000 0.759 493 L CB -0.626 41.465 42.059 0.053 0.000 0.903 493 L HN -0.044 nan 8.230 nan 0.000 0.435 494 R N -1.318 119.125 120.500 -0.095 0.000 2.073 494 R HA -0.201 4.139 4.340 0.002 0.000 0.229 494 R C 2.073 178.296 176.300 -0.129 0.000 1.120 494 R CA 1.674 57.721 56.100 -0.089 0.000 0.967 494 R CB -0.510 29.756 30.300 -0.057 0.000 0.862 494 R HN 0.385 nan 8.270 nan 0.000 0.436 495 W N 1.664 122.753 121.300 -0.352 0.000 2.374 495 W HA -0.176 4.485 4.660 0.002 0.000 0.288 495 W C 2.137 178.347 176.519 -0.514 0.000 1.218 495 W CA 1.756 58.861 57.345 -0.401 0.000 1.245 495 W CB -0.064 29.131 29.460 -0.442 0.000 1.126 495 W HN 0.102 nan 8.180 nan 0.000 0.545 496 A N 0.052 122.599 122.820 -0.454 0.000 1.855 496 A HA -0.235 4.086 4.320 0.002 0.000 0.215 496 A C 1.956 179.242 177.584 -0.497 0.000 1.191 496 A CA 1.799 53.477 52.037 -0.599 0.000 0.613 496 A CB -1.200 17.398 19.000 -0.670 0.000 0.829 496 A HN 0.488 nan 8.150 nan 0.000 0.442 497 E N -0.286 119.709 120.200 -0.342 0.000 2.118 497 E HA -0.237 4.114 4.350 0.002 0.000 0.195 497 E C 1.837 178.235 176.600 -0.337 0.000 0.992 497 E CA 1.324 57.560 56.400 -0.273 0.000 0.804 497 E CB -0.018 29.624 29.700 -0.096 0.000 0.741 497 E HN 0.358 nan 8.360 nan 0.000 0.458 498 K N 0.544 120.731 120.400 -0.355 0.000 1.967 498 K HA -0.098 4.223 4.320 0.002 0.000 0.212 498 K C 1.857 178.165 176.600 -0.487 0.000 1.044 498 K CA 1.770 57.843 56.287 -0.357 0.000 0.942 498 K CB -0.547 31.735 32.500 -0.363 0.000 0.726 498 K HN 0.156 nan 8.250 nan 0.000 0.440 499 N N 0.224 118.455 118.700 -0.783 0.000 2.376 499 N HA -0.036 4.705 4.740 0.002 0.000 0.177 499 N C 1.199 176.281 175.510 -0.713 0.000 1.024 499 N CA 0.545 53.100 53.050 -0.825 0.000 0.893 499 N CB 0.151 37.881 38.487 -1.262 0.000 0.980 499 N HN 0.022 nan 8.380 nan 0.000 0.439 500 R N 0.573 120.647 120.500 -0.710 0.000 2.359 500 R HA 0.228 4.569 4.340 0.002 0.000 0.231 500 R C -0.199 175.876 176.300 -0.374 0.000 0.913 500 R CA -0.286 55.521 56.100 -0.487 0.000 1.075 500 R CB -0.832 29.224 30.300 -0.406 0.000 1.087 500 R HN 0.108 nan 8.270 nan 0.000 0.515 501 N N 1.353 119.773 118.700 -0.466 0.000 2.735 501 N HA -0.149 4.592 4.740 0.002 0.000 0.248 501 N C -0.750 174.412 175.510 -0.581 0.000 1.083 501 N CA 0.621 53.321 53.050 -0.582 0.000 0.703 501 N CB -0.720 37.570 38.487 -0.328 0.000 1.005 501 N HN 0.147 nan 8.380 nan 0.000 0.550 502 Q N 0.023 119.524 119.800 -0.498 0.000 3.008 502 Q HA 0.131 4.472 4.340 0.002 0.000 0.307 502 Q C 0.531 176.381 176.000 -0.250 0.000 1.273 502 Q CA -0.160 55.467 55.803 -0.293 0.000 1.091 502 Q CB 0.082 28.709 28.738 -0.186 0.000 1.393 502 Q HN 0.475 nan 8.270 nan 0.000 0.521 503 H N -0.534 118.482 119.070 -0.089 0.000 2.567 503 H HA -0.013 4.544 4.556 0.001 0.000 0.276 503 H C 1.654 176.959 175.328 -0.038 0.000 1.016 503 H CA 0.821 56.823 56.048 -0.076 0.000 1.186 503 H CB 0.074 29.767 29.762 -0.115 0.000 1.351 503 H HN 0.503 nan 8.280 nan 0.000 0.605 504 G N 0.319 109.138 108.800 0.031 0.000 2.625 504 G HA2 -0.078 3.883 3.960 0.002 0.000 0.214 504 G HA3 -0.078 3.883 3.960 0.002 0.000 0.214 504 G C 1.381 176.293 174.900 0.020 0.000 1.132 504 G CA -0.053 45.052 45.100 0.009 0.000 0.782 504 G HN 0.332 nan 8.290 nan 0.000 0.538 505 L N -0.403 120.840 121.223 0.034 0.000 2.628 505 L HA 0.229 4.570 4.340 0.002 0.000 0.229 505 L C 2.072 178.978 176.870 0.059 0.000 1.137 505 L CA -0.255 54.602 54.840 0.028 0.000 0.909 505 L CB -0.140 41.917 42.059 -0.004 0.000 1.137 505 L HN 0.161 nan 8.230 nan 0.000 0.470 506 H N 1.328 120.392 119.070 -0.009 0.000 2.290 506 H HA -0.188 4.369 4.556 0.002 0.000 0.298 506 H C 2.132 177.448 175.328 -0.020 0.000 1.087 506 H CA 2.134 58.174 56.048 -0.013 0.000 1.291 506 H CB 0.081 29.832 29.762 -0.019 0.000 1.369 506 H HN 0.210 nan 8.280 nan 0.000 0.492 507 I N -0.247 120.300 120.570 -0.038 0.000 2.163 507 I HA -0.199 3.972 4.170 0.002 0.000 0.243 507 I C 0.842 176.906 176.117 -0.089 0.000 1.085 507 I CA 0.901 62.147 61.300 -0.090 0.000 1.347 507 I CB -0.188 37.792 38.000 -0.033 0.000 1.044 507 I HN 0.034 nan 8.210 nan 0.000 0.408 508 V N 3.673 123.559 119.914 -0.048 0.000 2.159 508 V HA -0.032 4.089 4.120 0.002 0.000 0.296 508 V C 0.332 176.394 176.094 -0.053 0.000 1.762 508 V CA -0.300 61.982 62.300 -0.031 0.000 1.708 508 V CB -2.304 29.520 31.823 0.002 0.000 1.484 508 V HN 0.505 nan 8.190 nan 0.000 0.512 533 Y N 0.028 120.278 120.300 -0.083 0.000 3.994 533 Y HA -0.210 4.341 4.550 0.002 0.000 0.236 533 Y C 0.877 176.763 175.900 -0.024 0.000 1.272 533 Y CA 0.833 58.918 58.100 -0.025 0.000 1.940 533 Y CB -2.414 36.087 38.460 0.069 0.000 1.599 533 Y HN 0.834 nan 8.280 nan 0.000 0.686 534 D N -1.342 119.064 120.400 0.009 0.000 2.837 534 D HA -0.229 4.412 4.640 0.002 0.000 0.195 534 D C 1.081 177.372 176.300 -0.015 0.000 1.033 534 D CA 1.344 55.346 54.000 0.005 0.000 1.021 534 D CB -1.132 39.700 40.800 0.053 0.000 1.101 534 D HN 0.513 nan 8.370 nan 0.000 0.431 535 V N -0.015 119.861 119.914 -0.064 0.000 2.407 535 V HA -0.155 3.966 4.120 0.002 0.000 0.248 535 V C 2.302 178.332 176.094 -0.107 0.000 1.055 535 V CA 2.262 64.521 62.300 -0.069 0.000 1.049 535 V CB -0.455 31.183 31.823 -0.310 0.000 0.662 535 V HN 0.426 nan 8.190 nan 0.000 0.455 536 L N 1.272 122.404 121.223 -0.151 0.000 2.017 536 L HA 0.026 4.367 4.340 0.002 0.000 0.208 536 L C 2.565 179.365 176.870 -0.116 0.000 1.073 536 L CA 2.689 57.466 54.840 -0.105 0.000 0.745 536 L CB -1.392 40.626 42.059 -0.069 0.000 0.894 536 L HN 0.334 nan 8.230 nan 0.000 0.432 537 A N -0.446 122.325 122.820 -0.081 0.000 1.933 537 A HA -0.220 4.101 4.320 0.002 0.000 0.218 537 A C 2.398 179.922 177.584 -0.102 0.000 1.175 537 A CA 1.818 53.818 52.037 -0.062 0.000 0.628 537 A CB -0.528 18.455 19.000 -0.027 0.000 0.814 537 A HN 0.534 nan 8.150 nan 0.000 0.444 538 R N -0.651 119.791 120.500 -0.096 0.000 2.092 538 R HA 0.054 4.395 4.340 0.002 0.000 0.231 538 R C 1.919 178.099 176.300 -0.200 0.000 1.119 538 R CA 1.421 57.457 56.100 -0.106 0.000 0.970 538 R CB -0.381 29.895 30.300 -0.040 0.000 0.864 538 R HN 0.559 nan 8.270 nan 0.000 0.440 539 I N 0.562 120.965 120.570 -0.278 0.000 2.286 539 I HA -0.222 3.949 4.170 0.002 0.000 0.245 539 I C 2.633 178.264 176.117 -0.809 0.000 1.104 539 I CA 1.128 62.136 61.300 -0.487 0.000 1.397 539 I CB -0.279 37.394 38.000 -0.545 0.000 1.072 539 I HN 0.263 nan 8.210 nan 0.000 0.417 540 E N 1.491 121.210 120.200 -0.802 0.000 2.058 540 E HA -0.315 4.036 4.350 0.002 0.000 0.194 540 E C 2.367 178.677 176.600 -0.483 0.000 0.997 540 E CA 1.517 57.519 56.400 -0.663 0.000 0.801 540 E CB -0.040 29.567 29.700 -0.155 0.000 0.746 540 E HN 0.308 nan 8.360 nan 0.000 0.450 541 R N 0.565 120.861 120.500 -0.339 0.000 2.073 541 R HA -0.140 4.201 4.340 0.002 0.000 0.234 541 R C 2.278 178.350 176.300 -0.380 0.000 1.134 541 R CA 1.925 57.807 56.100 -0.363 0.000 0.952 541 R CB 0.016 30.208 30.300 -0.181 0.000 0.850 541 R HN 0.047 nan 8.270 nan 0.000 0.433 542 K N -0.387 119.831 120.400 -0.303 0.000 2.097 542 K HA -0.042 4.279 4.320 0.002 0.000 0.205 542 K C 2.032 178.496 176.600 -0.225 0.000 1.050 542 K CA 1.218 57.371 56.287 -0.224 0.000 0.938 542 K CB -0.003 32.395 32.500 -0.169 0.000 0.718 542 K HN 0.236 nan 8.250 nan 0.000 0.442 543 A N 1.170 123.785 122.820 -0.342 0.000 1.878 543 A HA -0.048 4.273 4.320 0.002 0.000 0.213 543 A C 1.990 179.367 177.584 -0.345 0.000 1.192 543 A CA 0.894 52.751 52.037 -0.300 0.000 0.619 543 A CB -0.113 18.533 19.000 -0.590 0.000 0.837 543 A HN 0.020 nan 8.150 nan 0.000 0.446 544 I N -0.497 119.742 120.570 -0.552 0.000 2.368 544 I HA -0.005 4.166 4.170 0.002 0.000 0.238 544 I C 2.289 178.099 176.117 -0.512 0.000 1.076 544 I CA 1.606 62.495 61.300 -0.684 0.000 1.397 544 I CB -1.247 36.237 38.000 -0.860 0.000 1.141 544 I HN 0.265 nan 8.210 nan 0.000 0.430 545 K N 1.726 121.616 120.400 -0.850 0.000 2.025 545 K HA -0.138 4.183 4.320 0.002 0.000 0.207 545 K C 1.842 178.336 176.600 -0.176 0.000 1.049 545 K CA 1.648 57.548 56.287 -0.646 0.000 0.933 545 K CB -0.191 31.721 32.500 -0.978 0.000 0.714 545 K HN 0.287 nan 8.250 nan 0.000 0.438 546 E N 0.156 120.237 120.200 -0.198 0.000 2.481 546 E HA 0.055 4.406 4.350 0.002 0.000 0.195 546 E C -0.365 176.226 176.600 -0.016 0.000 1.047 546 E CA 0.032 56.385 56.400 -0.079 0.000 0.867 546 E CB 0.130 29.771 29.700 -0.099 0.000 0.858 546 E HN 0.227 nan 8.360 nan 0.000 0.513 547 R N 0.237 120.731 120.500 -0.009 0.000 3.641 547 R HA -0.193 4.148 4.340 0.002 0.000 0.286 547 R C -0.439 175.907 176.300 0.077 0.000 1.153 547 R CA 0.297 56.441 56.100 0.073 0.000 0.775 547 R CB -2.464 27.906 30.300 0.117 0.000 1.215 547 R HN 0.198 nan 8.270 nan 0.000 0.474 548 L N 0.845 122.093 121.223 0.042 0.000 2.399 548 L HA 0.274 4.615 4.340 0.002 0.000 0.266 548 L C 1.422 178.353 176.870 0.102 0.000 1.114 548 L CA -0.388 54.485 54.840 0.054 0.000 0.804 548 L CB 1.330 43.398 42.059 0.015 0.000 1.146 548 L HN 0.197 nan 8.230 nan 0.000 0.451 549 S N 1.249 116.986 115.700 0.063 0.000 2.600 549 S HA 0.234 4.705 4.470 0.002 0.000 0.265 549 S C -1.935 172.605 174.600 -0.099 0.000 1.325 549 S CA -1.048 57.153 58.200 0.002 0.000 1.002 549 S CB 1.094 64.296 63.200 0.003 0.000 0.921 549 S HN 0.398 nan 8.310 nan 0.000 0.554 550 P HA -0.137 nan 4.420 nan 0.000 0.215 550 P C 1.707 178.943 177.300 -0.107 0.000 1.157 550 P CA 0.888 63.685 63.100 -0.505 0.000 0.874 550 P CB -0.115 31.069 31.700 -0.859 0.000 0.790 551 V N -0.558 119.312 119.914 -0.074 0.000 2.407 551 V HA -0.300 3.821 4.120 0.002 0.000 0.248 551 V C 2.179 178.330 176.094 0.095 0.000 1.055 551 V CA 1.988 64.315 62.300 0.045 0.000 1.049 551 V CB -0.985 30.854 31.823 0.026 0.000 0.662 551 V HN 0.107 nan 8.190 nan 0.000 0.455 552 Q N -0.773 119.050 119.800 0.039 0.000 2.079 552 Q HA -0.148 4.193 4.340 0.002 0.000 0.200 552 Q C 2.250 178.261 176.000 0.019 0.000 0.974 552 Q CA 2.042 57.861 55.803 0.027 0.000 0.840 552 Q CB -0.226 28.522 28.738 0.017 0.000 0.898 552 Q HN 0.617 nan 8.270 nan 0.000 0.430 553 V N 0.150 120.088 119.914 0.041 0.000 2.295 553 V HA -0.287 3.834 4.120 0.002 0.000 0.246 553 V C 1.923 178.029 176.094 0.020 0.000 1.049 553 V CA 1.986 64.301 62.300 0.025 0.000 1.024 553 V CB -0.673 31.206 31.823 0.094 0.000 0.648 553 V HN 0.412 nan 8.190 nan 0.000 0.447 554 Y N 1.610 121.885 120.300 -0.042 0.000 2.145 554 Y HA -0.270 4.281 4.550 0.002 0.000 0.286 554 Y C 2.657 178.498 175.900 -0.098 0.000 1.145 554 Y CA 2.322 60.391 58.100 -0.051 0.000 1.148 554 Y CB -0.823 37.644 38.460 0.011 0.000 0.981 554 Y HN 0.234 nan 8.280 nan 0.000 0.507 555 T N 0.839 115.323 114.554 -0.117 0.000 2.720 555 T HA -0.215 4.136 4.350 0.002 0.000 0.268 555 T C 2.096 176.658 174.700 -0.230 0.000 1.037 555 T CA 1.592 63.568 62.100 -0.208 0.000 1.144 555 T CB -0.792 68.046 68.868 -0.050 0.000 0.864 555 T HN 0.508 nan 8.240 nan 0.000 0.444 556 A N 1.019 123.734 122.820 -0.175 0.000 1.898 556 A HA 0.091 4.412 4.320 0.002 0.000 0.216 556 A C 2.295 179.727 177.584 -0.254 0.000 1.181 556 A CA 0.987 52.922 52.037 -0.170 0.000 0.620 556 A CB -0.747 18.180 19.000 -0.122 0.000 0.819 556 A HN 0.468 nan 8.150 nan 0.000 0.442 557 L N -0.563 120.432 121.223 -0.379 0.000 2.083 557 L HA -0.166 4.175 4.340 0.002 0.000 0.209 557 L C 2.509 178.959 176.870 -0.699 0.000 1.083 557 L CA 0.856 55.315 54.840 -0.635 0.000 0.752 557 L CB -0.494 40.956 42.059 -1.016 0.000 0.899 557 L HN 0.382 nan 8.230 nan 0.000 0.433 558 L N -0.365 120.503 121.223 -0.591 0.000 2.046 558 L HA -0.204 4.137 4.340 0.002 0.000 0.208 558 L C 2.794 179.562 176.870 -0.170 0.000 1.077 558 L CA 1.960 56.594 54.840 -0.343 0.000 0.747 558 L CB -0.895 40.933 42.059 -0.384 0.000 0.896 558 L HN 0.468 nan 8.230 nan 0.000 0.432 559 T N -3.733 110.717 114.554 -0.174 0.000 3.035 559 T HA -0.121 4.230 4.350 0.002 0.000 0.268 559 T C 1.432 176.086 174.700 -0.077 0.000 1.109 559 T CA 1.059 63.098 62.100 -0.102 0.000 1.119 559 T CB -0.104 68.708 68.868 -0.093 0.000 0.900 559 T HN 0.439 nan 8.240 nan 0.000 0.503 560 E N 0.716 120.857 120.200 -0.099 0.000 2.251 560 E HA 0.432 4.783 4.350 0.002 0.000 0.194 560 E C 1.330 177.930 176.600 0.001 0.000 0.964 560 E CA 0.096 56.462 56.400 -0.057 0.000 0.868 560 E CB 0.035 29.690 29.700 -0.075 0.000 0.828 560 E HN 0.666 nan 8.360 nan 0.000 0.481 561 G N 1.643 110.476 108.800 0.055 0.000 2.760 561 G HA2 -0.185 3.776 3.960 0.002 0.000 0.246 561 G HA3 -0.185 3.776 3.960 0.002 0.000 0.246 561 G C -2.291 172.769 174.900 0.266 0.000 1.359 561 G CA -0.202 45.003 45.100 0.176 0.000 0.861 561 G HN 0.101 nan 8.290 nan 0.000 0.541 562 P HA 0.260 nan 4.420 nan 0.000 0.275 562 P C -0.132 177.049 177.300 -0.199 0.000 1.310 562 P CA 0.088 63.102 63.100 -0.144 0.000 0.904 562 P CB 0.304 31.819 31.700 -0.309 0.000 1.381 563 Y N 0.133 120.470 120.300 0.062 0.000 2.298 563 Y HA 0.331 4.882 4.550 0.002 0.000 0.329 563 Y C 1.863 177.738 175.900 -0.042 0.000 1.293 563 Y CA 0.010 57.983 58.100 -0.211 0.000 1.388 563 Y CB -0.129 37.916 38.460 -0.693 0.000 1.309 563 Y HN -0.252 nan 8.280 nan 0.000 0.544 564 T N 0.315 114.947 114.554 0.130 0.000 2.754 564 T HA 0.112 4.463 4.350 0.002 0.000 0.286 564 T C 1.246 176.095 174.700 0.249 0.000 0.997 564 T CA -0.443 61.752 62.100 0.157 0.000 0.982 564 T CB 0.507 69.427 68.868 0.086 0.000 1.027 564 T HN 0.702 nan 8.240 nan 0.000 0.529 565 K N 1.104 121.663 120.400 0.264 0.000 2.020 565 K HA -0.133 4.188 4.320 0.002 0.000 0.212 565 K C 2.107 178.927 176.600 0.366 0.000 1.050 565 K CA 1.697 58.224 56.287 0.400 0.000 0.929 565 K CB -0.214 32.482 32.500 0.328 0.000 0.714 565 K HN 0.472 nan 8.250 nan 0.000 0.443 566 N N 1.183 119.977 118.700 0.157 0.000 2.223 566 N HA -0.146 4.595 4.740 0.002 0.000 0.185 566 N C 1.629 177.109 175.510 -0.049 0.000 1.016 566 N CA 1.137 54.217 53.050 0.050 0.000 0.863 566 N CB -0.059 38.423 38.487 -0.008 0.000 0.983 566 N HN 0.367 nan 8.380 nan 0.000 0.429 567 E N -0.118 119.990 120.200 -0.154 0.000 2.047 567 E HA -0.094 4.257 4.350 0.002 0.000 0.191 567 E C 1.492 177.812 176.600 -0.468 0.000 0.987 567 E CA 0.826 56.883 56.400 -0.572 0.000 0.799 567 E CB -0.146 29.179 29.700 -0.624 0.000 0.752 567 E HN 0.235 nan 8.360 nan 0.000 0.449 568 F N 1.372 121.401 119.950 0.131 0.000 2.186 568 F HA -0.083 4.445 4.527 0.002 0.000 0.299 568 F C 2.335 178.335 175.800 0.332 0.000 1.090 568 F CA 0.997 59.236 58.000 0.398 0.000 1.307 568 F CB -0.224 39.051 39.000 0.459 0.000 1.019 568 F HN -0.130 nan 8.300 nan 0.000 0.489 569 K N -0.753 119.886 120.400 0.399 0.000 2.057 569 K HA -0.262 4.059 4.320 0.002 0.000 0.207 569 K C 2.219 178.867 176.600 0.080 0.000 1.049 569 K CA 1.516 57.844 56.287 0.069 0.000 0.931 569 K CB -0.514 31.920 32.500 -0.111 0.000 0.714 569 K HN 0.291 nan 8.250 nan 0.000 0.440 570 Y N -0.096 120.147 120.300 -0.095 0.000 2.145 570 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 570 Y C 1.766 177.664 175.900 -0.004 0.000 1.145 570 Y CA 1.785 59.788 58.100 -0.161 0.000 1.148 570 Y CB -0.232 37.972 38.460 -0.427 0.000 0.981 570 Y HN 0.165 nan 8.280 nan 0.000 0.507 571 W N -0.530 120.850 121.300 0.133 0.000 2.436 571 W HA -0.090 4.571 4.660 0.002 0.000 0.284 571 W C 2.360 178.949 176.519 0.116 0.000 1.225 571 W CA 1.256 58.642 57.345 0.069 0.000 1.271 571 W CB -1.126 28.444 29.460 0.184 0.000 1.114 571 W HN -0.007 nan 8.180 nan 0.000 0.559 572 V N 0.935 121.089 119.914 0.400 0.000 2.307 572 V HA -0.278 3.843 4.120 0.002 0.000 0.245 572 V C 2.311 178.631 176.094 0.377 0.000 1.045 572 V CA 1.844 64.373 62.300 0.381 0.000 1.024 572 V CB -0.750 31.273 31.823 0.333 0.000 0.651 572 V HN 0.070 nan 8.190 nan 0.000 0.449 573 K N 0.108 120.618 120.400 0.184 0.000 2.057 573 K HA -0.232 4.089 4.320 0.002 0.000 0.207 573 K C 2.284 178.965 176.600 0.136 0.000 1.049 573 K CA 1.631 57.995 56.287 0.129 0.000 0.931 573 K CB -0.237 32.271 32.500 0.013 0.000 0.714 573 K HN 0.343 nan 8.250 nan 0.000 0.440 574 K N 0.585 120.997 120.400 0.020 0.000 2.032 574 K HA -0.197 4.124 4.320 0.002 0.000 0.209 574 K C 2.060 178.736 176.600 0.127 0.000 1.048 574 K CA 1.459 57.743 56.287 -0.005 0.000 0.927 574 K CB -0.214 32.206 32.500 -0.133 0.000 0.712 574 K HN 0.039 nan 8.250 nan 0.000 0.441 575 F N 0.663 120.652 119.950 0.066 0.000 2.069 575 F HA -0.213 4.315 4.527 0.002 0.000 0.298 575 F C 1.715 177.505 175.800 -0.018 0.000 1.113 575 F CA 1.682 59.680 58.000 -0.003 0.000 1.214 575 F CB -0.437 38.492 39.000 -0.118 0.000 0.978 575 F HN -0.015 nan 8.300 nan 0.000 0.474 576 F N 0.419 120.426 119.950 0.094 0.000 2.171 576 F HA -0.122 4.406 4.527 0.002 0.000 0.300 576 F C 2.716 178.599 175.800 0.139 0.000 1.090 576 F CA 1.810 59.776 58.000 -0.058 0.000 1.293 576 F CB -0.729 38.132 39.000 -0.233 0.000 1.013 576 F HN -0.111 nan 8.300 nan 0.000 0.486 577 R N 0.277 120.953 120.500 0.293 0.000 2.070 577 R HA -0.170 4.171 4.340 0.002 0.000 0.233 577 R C 2.040 178.438 176.300 0.164 0.000 1.137 577 R CA 1.517 57.763 56.100 0.242 0.000 0.945 577 R CB -0.508 29.886 30.300 0.156 0.000 0.845 577 R HN 0.160 nan 8.270 nan 0.000 0.430 578 L N 0.333 121.594 121.223 0.065 0.000 2.131 578 L HA -0.187 4.154 4.340 0.002 0.000 0.210 578 L C 2.153 178.981 176.870 -0.069 0.000 1.092 578 L CA 1.413 56.251 54.840 -0.003 0.000 0.759 578 L CB -1.149 40.889 42.059 -0.035 0.000 0.903 578 L HN 0.443 nan 8.230 nan 0.000 0.435 579 W N 0.709 121.814 121.300 -0.326 0.000 2.354 579 W HA -0.248 4.413 4.660 0.002 0.000 0.315 579 W C 2.616 179.071 176.519 -0.107 0.000 1.206 579 W CA 2.115 59.221 57.345 -0.399 0.000 1.290 579 W CB -0.485 28.535 29.460 -0.732 0.000 1.152 579 W HN 0.420 nan 8.180 nan 0.000 0.489 580 S N 0.683 116.582 115.700 0.332 0.000 2.368 580 S HA -0.244 4.227 4.470 0.002 0.000 0.225 580 S C 1.984 176.707 174.600 0.205 0.000 1.030 580 S CA 1.604 60.042 58.200 0.397 0.000 0.999 580 S CB -1.123 62.395 63.200 0.530 0.000 0.844 580 S HN 0.329 nan 8.310 nan 0.000 0.459 581 I N 2.419 123.080 120.570 0.152 0.000 2.286 581 I HA -0.116 4.055 4.170 0.002 0.000 0.248 581 I C 1.548 177.771 176.117 0.177 0.000 1.115 581 I CA 1.091 62.485 61.300 0.158 0.000 1.392 581 I CB -0.358 37.720 38.000 0.129 0.000 1.065 581 I HN 0.377 nan 8.210 nan 0.000 0.418 582 N N 0.342 119.019 118.700 -0.037 0.000 2.235 582 N HA -0.048 4.693 4.740 0.002 0.000 0.209 582 N C 1.470 176.741 175.510 -0.399 0.000 1.122 582 N CA 0.056 52.962 53.050 -0.241 0.000 0.845 582 N CB 0.546 38.844 38.487 -0.315 0.000 1.004 582 N HN 0.308 nan 8.380 nan 0.000 0.499 583 Q N 1.348 121.005 119.800 -0.239 0.000 2.135 583 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 583 Q C 2.002 177.954 176.000 -0.080 0.000 0.981 583 Q CA 1.498 57.172 55.803 -0.216 0.000 0.856 583 Q CB -0.355 28.434 28.738 0.085 0.000 0.902 583 Q HN 0.563 nan 8.270 nan 0.000 0.425 584 W N 0.598 121.864 121.300 -0.056 0.000 2.350 584 W HA -0.162 4.499 4.660 0.002 0.000 0.289 584 W C 0.996 177.489 176.519 -0.044 0.000 1.215 584 W CA 1.283 58.609 57.345 -0.031 0.000 1.236 584 W CB -0.584 28.863 29.460 -0.021 0.000 1.130 584 W HN 0.151 nan 8.180 nan 0.000 0.541 585 K N 0.744 120.540 120.400 -1.006 0.000 2.057 585 K HA -0.087 4.234 4.320 0.002 0.000 0.206 585 K C 2.344 178.694 176.600 -0.417 0.000 1.050 585 K CA 1.541 57.260 56.287 -0.945 0.000 0.935 585 K CB -0.307 31.588 32.500 -1.008 0.000 0.715 585 K HN 0.087 nan 8.250 nan 0.000 0.439 586 R N 1.007 121.308 120.500 -0.332 0.000 2.152 586 R HA -0.077 4.263 4.340 0.002 0.000 0.232 586 R C 1.759 178.014 176.300 -0.074 0.000 1.117 586 R CA 0.861 56.849 56.100 -0.187 0.000 0.981 586 R CB -0.001 30.181 30.300 -0.196 0.000 0.870 586 R HN 0.226 nan 8.270 nan 0.000 0.451 587 E N 0.314 120.489 120.200 -0.041 0.000 2.418 587 E HA -0.114 4.237 4.350 0.002 0.000 0.197 587 E C 1.302 177.920 176.600 0.030 0.000 1.026 587 E CA 0.721 57.141 56.400 0.034 0.000 0.862 587 E CB 0.161 29.913 29.700 0.087 0.000 0.799 587 E HN 0.355 nan 8.360 nan 0.000 0.518 588 R N 0.013 120.505 120.500 -0.013 0.000 2.437 588 R HA 0.258 4.599 4.340 0.002 0.000 0.257 588 R C 0.679 176.968 176.300 -0.018 0.000 0.927 588 R CA -0.165 55.937 56.100 0.003 0.000 1.078 588 R CB 0.620 30.931 30.300 0.019 0.000 1.161 588 R HN 0.032 nan 8.270 nan 0.000 0.529 589 L N 1.562 122.758 121.223 -0.046 0.000 2.461 589 L HA 0.148 4.489 4.340 0.002 0.000 0.272 589 L C 0.837 177.698 176.870 -0.015 0.000 1.197 589 L CA -0.320 54.492 54.840 -0.046 0.000 0.836 589 L CB 0.304 42.322 42.059 -0.067 0.000 1.105 589 L HN 0.082 nan 8.230 nan 0.000 0.477 590 A N 3.993 126.801 122.820 -0.020 0.000 2.448 590 A HA 0.350 4.671 4.320 0.002 0.000 0.239 590 A C -2.179 175.385 177.584 -0.034 0.000 1.080 590 A CA -1.001 51.030 52.037 -0.010 0.000 0.779 590 A CB -0.571 18.412 19.000 -0.030 0.000 1.026 590 A HN 0.497 nan 8.150 nan 0.000 0.499 591 P HA 0.119 nan 4.420 nan 0.000 0.264 591 P C -0.306 176.910 177.300 -0.141 0.000 1.183 591 P CA 0.551 63.656 63.100 0.009 0.000 0.763 591 P CB 0.616 32.402 31.700 0.143 0.000 0.807 592 S N 1.961 117.601 115.700 -0.101 0.000 2.634 592 S HA 0.691 5.162 4.470 0.002 0.000 0.296 592 S C -0.832 173.752 174.600 -0.027 0.000 1.104 592 S CA -0.799 57.265 58.200 -0.227 0.000 0.920 592 S CB 0.829 63.938 63.200 -0.152 0.000 1.111 592 S HN 0.036 nan 8.310 nan 0.000 0.493 593 F N 1.639 121.540 119.950 -0.081 0.000 2.410 593 F HA 0.462 4.990 4.527 0.001 0.000 0.348 593 F C 1.008 176.768 175.800 -0.067 0.000 1.106 593 F CA -1.049 56.909 58.000 -0.069 0.000 1.163 593 F CB 0.094 39.014 39.000 -0.132 0.000 1.129 593 F HN 0.881 nan 8.300 nan 0.000 0.516 597 D N 0.293 120.583 120.400 -0.184 0.000 2.325 597 D HA 0.216 4.857 4.640 0.002 0.000 0.234 597 D C 0.572 176.838 176.300 -0.056 0.000 1.122 597 D CA 0.131 54.134 54.000 0.005 0.000 0.850 597 D CB -0.525 40.324 40.800 0.082 0.000 0.921 597 D HN 0.317 nan 8.370 nan 0.000 0.513 598 F N -1.501 118.089 119.950 -0.599 0.000 2.944 598 F HA 0.482 5.010 4.527 0.002 0.000 0.324 598 F C -2.080 173.285 175.800 -0.726 0.000 1.151 598 F CA -1.471 55.763 58.000 -1.278 0.000 0.883 598 F CB 0.455 38.319 39.000 -1.894 0.000 1.341 598 F HN -0.078 nan 8.300 nan 0.000 0.456 599 N N 0.123 118.538 118.700 -0.474 0.000 2.853 599 N HA 0.568 5.309 4.740 0.002 0.000 0.258 599 N C -0.914 174.726 175.510 0.216 0.000 1.444 599 N CA -0.450 52.448 53.050 -0.253 0.000 0.837 599 N CB 1.796 40.259 38.487 -0.041 0.000 1.489 599 N HN 1.021 nan 8.380 nan 0.000 0.529 600 I N -4.209 116.480 120.570 0.198 0.000 3.927 600 I HA 0.405 4.576 4.170 0.002 0.000 0.332 600 I C -0.456 175.874 176.117 0.355 0.000 1.485 600 I CA -0.392 61.155 61.300 0.411 0.000 1.131 600 I CB 0.098 38.337 38.000 0.399 0.000 1.092 600 I HN 0.410 nan 8.210 nan 0.000 0.410 601 D N 4.345 124.922 120.400 0.295 0.000 2.312 601 D HA 0.164 4.805 4.640 0.002 0.000 0.252 601 D C -1.490 174.988 176.300 0.297 0.000 1.150 601 D CA -1.612 52.524 54.000 0.227 0.000 0.870 601 D CB 1.972 42.872 40.800 0.167 0.000 1.153 601 D HN 0.104 nan 8.370 nan 0.000 0.457 602 P HA -0.087 nan 4.420 nan 0.000 0.230 602 P C 1.064 178.480 177.300 0.193 0.000 1.158 602 P CA 0.287 63.531 63.100 0.240 0.000 0.769 602 P CB 0.327 32.141 31.700 0.189 0.000 0.807 603 R N -0.417 120.179 120.500 0.161 0.000 2.300 603 R HA 0.166 4.507 4.340 0.002 0.000 0.199 603 R C 1.430 177.815 176.300 0.141 0.000 0.920 603 R CA 0.376 56.535 56.100 0.098 0.000 1.046 603 R CB 0.151 30.492 30.300 0.068 0.000 0.984 603 R HN 0.157 nan 8.270 nan 0.000 0.493 604 S N -1.885 113.974 115.700 0.264 0.000 3.465 604 S HA 0.039 4.510 4.470 0.002 0.000 0.179 604 S C 0.768 175.632 174.600 0.439 0.000 0.922 604 S CA -0.464 57.947 58.200 0.352 0.000 1.168 604 S CB -0.712 62.659 63.200 0.285 0.000 1.229 604 S HN 0.331 nan 8.310 nan 0.000 0.867 605 W N 0.923 122.385 121.300 0.270 0.000 2.436 605 W HA 0.251 4.912 4.660 0.002 0.000 0.284 605 W C -0.122 176.641 176.519 0.407 0.000 1.225 605 W CA 0.884 58.404 57.345 0.291 0.000 1.271 605 W CB 0.207 29.859 29.460 0.319 0.000 1.114 605 W HN 0.445 nan 8.180 nan 0.000 0.559 606 Y N 1.556 122.176 120.300 0.533 0.000 2.426 606 Y HA 0.432 4.983 4.550 0.002 0.000 0.325 606 Y C -0.457 175.681 175.900 0.396 0.000 0.989 606 Y CA -1.478 56.904 58.100 0.470 0.000 1.284 606 Y CB 0.036 38.912 38.460 0.693 0.000 1.104 606 Y HN -0.316 nan 8.280 nan 0.000 0.481 607 R N 5.025 125.553 120.500 0.046 0.000 2.265 607 R HA 0.438 4.779 4.340 0.002 0.000 0.314 607 R C -1.568 174.698 176.300 -0.057 0.000 1.053 607 R CA -0.299 55.832 56.100 0.052 0.000 0.931 607 R CB 0.957 31.287 30.300 0.050 0.000 1.024 607 R HN 0.568 nan 8.270 nan 0.000 0.457 608 F N 4.605 124.515 119.950 -0.067 0.000 2.608 608 F HA 0.388 4.916 4.527 0.002 0.000 0.309 608 F C -2.208 173.633 175.800 0.069 0.000 1.103 608 F CA -2.403 55.594 58.000 -0.005 0.000 0.954 608 F CB 2.020 41.151 39.000 0.218 0.000 1.267 608 F HN 0.400 nan 8.300 nan 0.000 0.444 609 P HA 0.136 nan 4.420 nan 0.000 0.267 609 P C 0.822 178.168 177.300 0.078 0.000 1.205 609 P CA 0.281 63.275 63.100 -0.176 0.000 0.765 609 P CB 1.225 32.723 31.700 -0.336 0.000 0.828 610 I N 1.814 122.446 120.570 0.103 0.000 2.252 610 I HA -0.166 4.005 4.170 0.002 0.000 0.245 610 I C 0.953 177.150 176.117 0.134 0.000 1.102 610 I CA 1.260 62.656 61.300 0.160 0.000 1.385 610 I CB -0.198 37.880 38.000 0.130 0.000 1.064 610 I HN 0.243 nan 8.210 nan 0.000 0.414 611 L N 0.693 121.951 121.223 0.058 0.000 2.282 611 L HA 0.370 4.711 4.340 0.002 0.000 0.288 611 L C 0.127 176.998 176.870 0.002 0.000 1.033 611 L CA 0.134 54.994 54.840 0.033 0.000 0.807 611 L CB 0.905 42.965 42.059 0.001 0.000 1.209 611 L HN 0.179 nan 8.230 nan 0.000 0.423 612 S N 0.142 115.855 115.700 0.022 0.000 2.727 612 S HA 0.357 4.827 4.470 0.002 0.000 0.278 612 S C 0.694 175.280 174.600 -0.024 0.000 1.186 612 S CA 0.092 58.270 58.200 -0.037 0.000 0.836 612 S CB 0.926 64.092 63.200 -0.057 0.000 1.186 612 S HN 0.482 nan 8.310 nan 0.000 0.499 613 S N -0.168 115.481 115.700 -0.084 0.000 2.481 613 S HA 0.287 4.758 4.470 0.002 0.000 0.231 613 S C 1.737 176.340 174.600 0.005 0.000 0.996 613 S CA 1.084 59.252 58.200 -0.054 0.000 0.942 613 S CB -1.214 61.930 63.200 -0.093 0.000 0.768 613 S HN 2.579 nan 8.310 nan 0.000 0.520 614 G N 0.473 109.288 108.800 0.025 0.000 2.155 614 G HA2 -0.298 3.663 3.960 0.002 0.000 0.257 614 G HA3 -0.298 3.663 3.960 0.002 0.000 0.257 614 G C 0.375 175.491 174.900 0.359 0.000 0.983 614 G CA -0.095 45.135 45.100 0.216 0.000 0.676 614 G HN 0.881 nan 8.290 nan 0.000 0.528 615 F N -2.722 117.344 119.950 0.193 0.000 3.057 615 F HA -0.263 4.265 4.527 0.002 0.000 0.287 615 F C 2.233 178.064 175.800 0.051 0.000 0.834 615 F CA 1.056 59.128 58.000 0.121 0.000 1.147 615 F CB -1.853 37.225 39.000 0.130 0.000 1.245 615 F HN 0.877 nan 8.300 nan 0.000 0.509 616 A N 0.155 123.071 122.820 0.161 0.000 1.869 616 A HA -0.308 4.013 4.320 0.002 0.000 0.218 616 A C 2.430 180.058 177.584 0.074 0.000 1.203 616 A CA 2.297 54.398 52.037 0.105 0.000 0.638 616 A CB -0.487 18.554 19.000 0.069 0.000 0.831 616 A HN 0.422 nan 8.150 nan 0.000 0.450 617 K N -0.169 120.266 120.400 0.059 0.000 2.032 617 K HA -0.212 4.109 4.320 0.002 0.000 0.209 617 K C 1.765 178.384 176.600 0.032 0.000 1.048 617 K CA 2.137 58.447 56.287 0.038 0.000 0.927 617 K CB -0.307 32.211 32.500 0.030 0.000 0.712 617 K HN 0.463 nan 8.250 nan 0.000 0.441 618 E N 0.876 121.108 120.200 0.053 0.000 2.153 618 E HA -0.083 4.268 4.350 0.002 0.000 0.194 618 E C 1.992 178.557 176.600 -0.057 0.000 0.988 618 E CA 0.909 57.310 56.400 0.002 0.000 0.811 618 E CB -0.102 29.609 29.700 0.019 0.000 0.746 618 E HN 0.319 nan 8.360 nan 0.000 0.466 619 L N 0.526 121.737 121.223 -0.020 0.000 2.179 619 L HA -0.049 4.292 4.340 0.002 0.000 0.208 619 L C 1.688 178.537 176.870 -0.034 0.000 1.096 619 L CA 0.515 55.329 54.840 -0.043 0.000 0.779 619 L CB -0.310 41.760 42.059 0.018 0.000 0.922 619 L HN 0.135 nan 8.230 nan 0.000 0.443 620 N N 0.242 118.936 118.700 -0.008 0.000 2.188 620 N HA -0.166 4.575 4.740 0.002 0.000 0.184 620 N C 1.355 176.850 175.510 -0.025 0.000 1.018 620 N CA 1.165 54.209 53.050 -0.010 0.000 0.858 620 N CB -0.252 38.238 38.487 0.005 0.000 0.989 620 N HN 0.250 nan 8.380 nan 0.000 0.426 621 D N 0.647 121.031 120.400 -0.026 0.000 2.182 621 D HA -0.103 4.538 4.640 0.002 0.000 0.201 621 D C 1.782 178.051 176.300 -0.052 0.000 0.986 621 D CA 0.406 54.389 54.000 -0.028 0.000 0.847 621 D CB -0.189 40.598 40.800 -0.022 0.000 0.942 621 D HN 0.111 nan 8.370 nan 0.000 0.467 622 L N 0.744 121.910 121.223 -0.095 0.000 2.349 622 L HA -0.132 4.209 4.340 0.002 0.000 0.220 622 L C 1.597 178.373 176.870 -0.157 0.000 1.130 622 L CA 1.489 56.221 54.840 -0.180 0.000 0.791 622 L CB -0.182 41.723 42.059 -0.257 0.000 0.918 622 L HN -0.017 nan 8.230 nan 0.000 0.444 623 D N -2.529 117.820 120.400 -0.085 0.000 2.525 623 D HA 0.068 4.709 4.640 0.002 0.000 0.248 623 D C 1.087 177.374 176.300 -0.021 0.000 1.000 623 D CA 0.275 54.244 54.000 -0.052 0.000 0.923 623 D CB 0.491 41.269 40.800 -0.037 0.000 1.101 623 D HN 0.277 nan 8.370 nan 0.000 0.493 624 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 624 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 624 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 624 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 624 Q HN 0.000 nan 8.270 nan 0.000 0.481