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 2e9a_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIMD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSXXXXX XXXXXXXALM ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEM LNQHVCMHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF ANRERR 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 17 G C 0.000 175.022 174.900 0.203 0.000 0.946 17 G CA 0.000 45.215 45.100 0.193 0.000 0.502 18 C N 3.561 122.913 119.300 0.085 0.000 2.442 18 C HA 0.466 4.926 4.460 -0.001 0.000 0.362 18 C C 1.792 176.712 174.990 -0.117 0.000 1.242 18 C CA -0.349 58.508 59.018 -0.269 0.000 1.741 18 C CB -0.672 26.770 27.740 -0.497 0.000 2.378 18 C HN 0.849 nan 8.230 nan 0.000 0.549 19 R N 1.765 122.220 120.500 -0.074 0.000 2.175 19 R HA 0.132 4.472 4.340 -0.001 0.000 0.202 19 R C 0.496 176.824 176.300 0.047 0.000 1.018 19 R CA 0.426 56.523 56.100 -0.005 0.000 1.029 19 R CB 0.135 30.449 30.300 0.023 0.000 0.959 19 R HN 0.843 nan 8.270 nan 0.000 0.480 20 H N 0.412 119.438 119.070 -0.074 0.000 2.924 20 H HA 0.342 4.898 4.556 -0.001 0.000 0.333 20 H C -1.547 173.752 175.328 -0.047 0.000 0.979 20 H CA -0.804 55.222 56.048 -0.037 0.000 1.326 20 H CB 1.380 31.126 29.762 -0.026 0.000 1.600 20 H HN -0.191 nan 8.280 nan 0.000 0.520 21 V N 3.896 123.984 119.914 0.291 0.000 2.483 21 V HA 0.646 4.766 4.120 -0.001 0.000 0.295 21 V C -0.010 176.182 176.094 0.163 0.000 1.035 21 V CA -0.468 61.922 62.300 0.151 0.000 0.896 21 V CB 1.254 33.221 31.823 0.239 0.000 0.986 21 V HN 0.860 nan 8.190 nan 0.000 0.447 22 A N 6.065 128.905 122.820 0.033 0.000 2.342 22 A HA 0.907 5.226 4.320 -0.001 0.000 0.323 22 A C -0.860 176.754 177.584 0.049 0.000 1.125 22 A CA -0.531 51.572 52.037 0.109 0.000 0.785 22 A CB 0.864 19.926 19.000 0.103 0.000 1.221 22 A HN 0.751 nan 8.150 nan 0.000 0.463 23 I N 2.739 123.283 120.570 -0.043 0.000 2.466 23 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 23 I C -0.755 175.122 176.117 -0.400 0.000 1.026 23 I CA -0.366 60.778 61.300 -0.260 0.000 1.078 23 I CB 1.993 39.741 38.000 -0.420 0.000 1.249 23 I HN 0.518 nan 8.210 nan 0.000 0.429 24 I N 6.629 126.983 120.570 -0.360 0.000 2.281 24 I HA 0.247 4.417 4.170 -0.001 0.000 0.293 24 I C -0.035 175.846 176.117 -0.393 0.000 1.085 24 I CA -0.187 60.903 61.300 -0.350 0.000 1.257 24 I CB 0.572 38.453 38.000 -0.200 0.000 1.430 24 I HN 0.433 nan 8.210 nan 0.000 0.489 25 M N 5.862 125.104 119.600 -0.596 0.000 2.193 25 M HA 0.210 4.690 4.480 -0.001 0.000 0.342 25 M C -0.639 175.453 176.300 -0.347 0.000 1.413 25 M CA 0.280 55.068 55.300 -0.854 0.000 1.191 25 M CB 0.107 31.763 32.600 -1.573 0.000 1.633 25 M HN 0.378 nan 8.290 nan 0.000 0.458 26 D N 1.385 121.742 120.400 -0.071 0.000 2.671 26 D HA 0.681 5.321 4.640 -0.001 0.000 0.232 26 D C 0.455 176.867 176.300 0.187 0.000 1.114 26 D CA 0.402 54.459 54.000 0.097 0.000 0.858 26 D CB 1.911 42.783 40.800 0.120 0.000 1.544 26 D HN 0.682 nan 8.370 nan 0.000 0.471 27 G N 2.589 111.510 108.800 0.203 0.000 2.205 27 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.180 27 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.180 27 G C 1.006 176.067 174.900 0.268 0.000 1.004 27 G CA 0.150 45.389 45.100 0.232 0.000 0.670 27 G HN 0.451 nan 8.290 nan 0.000 0.496 28 N N 1.149 119.994 118.700 0.242 0.000 2.058 28 N HA -0.076 4.664 4.740 -0.001 0.000 0.191 28 N C 2.359 178.060 175.510 0.318 0.000 1.037 28 N CA 2.124 55.327 53.050 0.256 0.000 0.848 28 N CB -0.779 37.856 38.487 0.247 0.000 1.021 28 N HN 0.538 nan 8.380 nan 0.000 0.422 29 G N 0.864 109.806 108.800 0.237 0.000 2.404 29 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 29 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 29 G C 1.595 176.609 174.900 0.191 0.000 1.174 29 G CA 0.618 45.828 45.100 0.183 0.000 0.780 29 G HN 0.291 nan 8.290 nan 0.000 0.537 30 R N -0.856 119.758 120.500 0.190 0.000 2.103 30 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 30 R C 2.242 178.666 176.300 0.207 0.000 1.142 30 R CA 1.746 57.943 56.100 0.163 0.000 0.960 30 R CB -0.477 29.917 30.300 0.158 0.000 0.858 30 R HN 0.509 nan 8.270 nan 0.000 0.439 31 W N 0.829 122.180 121.300 0.084 0.000 2.355 31 W HA -0.171 4.488 4.660 -0.001 0.000 0.309 31 W C 2.136 178.713 176.519 0.098 0.000 1.206 31 W CA 2.244 59.642 57.345 0.087 0.000 1.284 31 W CB -0.491 29.026 29.460 0.094 0.000 1.145 31 W HN 0.226 nan 8.180 nan 0.000 0.502 32 A N 0.699 123.753 122.820 0.390 0.000 1.873 32 A HA -0.325 3.995 4.320 -0.001 0.000 0.218 32 A C 2.050 179.610 177.584 -0.041 0.000 1.193 32 A CA 2.447 54.610 52.037 0.210 0.000 0.629 32 A CB -1.288 17.876 19.000 0.274 0.000 0.826 32 A HN 0.415 nan 8.150 nan 0.000 0.447 33 K N -0.183 120.217 120.400 0.000 0.000 2.160 33 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 33 K C 1.966 178.503 176.600 -0.105 0.000 1.047 33 K CA 1.808 58.069 56.287 -0.044 0.000 0.930 33 K CB -0.175 32.322 32.500 -0.006 0.000 0.720 33 K HN 0.466 nan 8.250 nan 0.000 0.450 34 K N -0.066 120.248 120.400 -0.144 0.000 2.209 34 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 34 K C 1.971 178.417 176.600 -0.257 0.000 1.048 34 K CA 1.077 57.255 56.287 -0.182 0.000 0.940 34 K CB 0.131 32.514 32.500 -0.195 0.000 0.729 34 K HN 0.286 nan 8.250 nan 0.000 0.451 35 Q N -0.834 118.744 119.800 -0.370 0.000 2.424 35 Q HA 0.030 4.370 4.340 -0.001 0.000 0.204 35 Q C 0.932 176.773 176.000 -0.266 0.000 0.933 35 Q CA 0.788 56.369 55.803 -0.370 0.000 0.929 35 Q CB 1.056 29.472 28.738 -0.537 0.000 1.037 35 Q HN 0.517 nan 8.270 nan 0.000 0.511 36 G N 1.656 110.330 108.800 -0.209 0.000 2.137 36 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.237 36 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.237 36 G C 0.082 174.868 174.900 -0.191 0.000 1.002 36 G CA 0.212 45.213 45.100 -0.166 0.000 0.702 36 G HN 0.098 nan 8.290 nan 0.000 0.515 37 K N -0.101 120.170 120.400 -0.215 0.000 2.245 37 K HA 0.713 5.032 4.320 -0.001 0.000 0.234 37 K C 1.146 177.697 176.600 -0.081 0.000 1.021 37 K CA -0.816 55.326 56.287 -0.241 0.000 0.898 37 K CB 1.555 33.743 32.500 -0.519 0.000 1.163 37 K HN 0.540 nan 8.250 nan 0.000 0.459 38 I N -1.846 118.698 120.570 -0.043 0.000 2.662 38 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 38 I C 1.550 177.690 176.117 0.039 0.000 1.046 38 I CA -0.579 60.721 61.300 -0.000 0.000 1.361 38 I CB 0.817 38.811 38.000 -0.010 0.000 1.429 38 I HN 0.521 nan 8.210 nan 0.000 0.558 39 R N 3.176 123.654 120.500 -0.036 0.000 2.159 39 R HA -0.269 4.070 4.340 -0.001 0.000 0.249 39 R C 2.147 178.207 176.300 -0.401 0.000 1.136 39 R CA 2.563 58.563 56.100 -0.167 0.000 0.951 39 R CB -0.649 29.549 30.300 -0.169 0.000 0.876 39 R HN 0.957 nan 8.270 nan 0.000 0.440 40 A N -0.333 122.331 122.820 -0.260 0.000 2.032 40 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 40 A C 1.913 179.512 177.584 0.024 0.000 1.165 40 A CA 1.360 53.304 52.037 -0.155 0.000 0.645 40 A CB -0.665 18.343 19.000 0.015 0.000 0.807 40 A HN 0.497 nan 8.150 nan 0.000 0.453 41 F N 0.703 120.630 119.950 -0.038 0.000 2.206 41 F HA 0.098 4.624 4.527 -0.001 0.000 0.298 41 F C 2.311 178.234 175.800 0.205 0.000 1.090 41 F CA 1.187 59.242 58.000 0.092 0.000 1.323 41 F CB -0.656 38.403 39.000 0.098 0.000 1.028 41 F HN 0.209 nan 8.300 nan 0.000 0.492 42 G N -1.052 107.896 108.800 0.247 0.000 2.422 42 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 42 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 42 G C 1.441 176.405 174.900 0.108 0.000 1.146 42 G CA 1.104 46.367 45.100 0.271 0.000 0.769 42 G HN 0.527 nan 8.290 nan 0.000 0.547 43 H N 0.127 119.219 119.070 0.037 0.000 2.319 43 H HA -0.030 4.526 4.556 -0.001 0.000 0.299 43 H C 2.646 177.934 175.328 -0.065 0.000 1.092 43 H CA 0.971 57.013 56.048 -0.010 0.000 1.302 43 H CB 0.178 29.943 29.762 0.004 0.000 1.373 43 H HN 0.095 nan 8.280 nan 0.000 0.497 44 K N 0.832 121.252 120.400 0.035 0.000 2.044 44 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 44 K C 2.404 178.901 176.600 -0.172 0.000 1.049 44 K CA 1.162 57.403 56.287 -0.077 0.000 0.927 44 K CB -0.445 31.965 32.500 -0.151 0.000 0.713 44 K HN 0.278 nan 8.250 nan 0.000 0.443 45 A N 0.598 123.227 122.820 -0.320 0.000 1.969 45 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 45 A C 2.421 179.789 177.584 -0.360 0.000 1.169 45 A CA 1.862 53.620 52.037 -0.465 0.000 0.635 45 A CB -0.842 17.590 19.000 -0.948 0.000 0.810 45 A HN 0.399 nan 8.150 nan 0.000 0.445 46 G N -0.201 108.488 108.800 -0.186 0.000 2.446 46 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.217 46 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.217 46 G C 1.740 176.711 174.900 0.119 0.000 1.168 46 G CA 1.416 46.548 45.100 0.055 0.000 0.771 46 G HN 0.783 nan 8.290 nan 0.000 0.551 47 A N 0.655 123.498 122.820 0.037 0.000 1.969 47 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 47 A C 2.297 179.892 177.584 0.017 0.000 1.169 47 A CA 1.893 53.955 52.037 0.042 0.000 0.635 47 A CB -0.288 18.723 19.000 0.018 0.000 0.810 47 A HN 0.409 nan 8.150 nan 0.000 0.445 48 K N -0.552 119.813 120.400 -0.057 0.000 2.148 48 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 48 K C 2.303 178.844 176.600 -0.099 0.000 1.050 48 K CA 1.202 57.443 56.287 -0.077 0.000 0.942 48 K CB -0.178 32.249 32.500 -0.120 0.000 0.724 48 K HN 0.393 nan 8.250 nan 0.000 0.446 49 S N 0.531 116.119 115.700 -0.187 0.000 2.383 49 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 49 S C 1.960 176.561 174.600 0.002 0.000 1.026 49 S CA 0.717 58.708 58.200 -0.348 0.000 0.981 49 S CB -0.074 62.516 63.200 -1.017 0.000 0.818 49 S HN 0.055 nan 8.310 nan 0.000 0.472 50 V N 2.237 122.318 119.914 0.279 0.000 2.295 50 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 50 V C 2.604 178.813 176.094 0.190 0.000 1.049 50 V CA 2.224 64.744 62.300 0.367 0.000 1.024 50 V CB -0.731 31.229 31.823 0.229 0.000 0.648 50 V HN 0.497 nan 8.190 nan 0.000 0.447 51 R N 0.327 120.884 120.500 0.095 0.000 2.083 51 R HA -0.244 4.095 4.340 -0.001 0.000 0.237 51 R C 2.506 178.841 176.300 0.059 0.000 1.137 51 R CA 2.308 58.437 56.100 0.048 0.000 0.951 51 R CB -0.390 29.918 30.300 0.013 0.000 0.851 51 R HN 0.455 nan 8.270 nan 0.000 0.434 52 R N -0.013 120.515 120.500 0.047 0.000 2.081 52 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 52 R C 2.135 178.533 176.300 0.163 0.000 1.131 52 R CA 1.623 57.756 56.100 0.055 0.000 0.960 52 R CB -0.356 29.928 30.300 -0.026 0.000 0.856 52 R HN 0.356 nan 8.270 nan 0.000 0.436 53 A N 0.294 123.261 122.820 0.245 0.000 1.877 53 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 53 A C 2.280 180.133 177.584 0.447 0.000 1.186 53 A CA 1.582 53.904 52.037 0.475 0.000 0.620 53 A CB -0.585 18.778 19.000 0.606 0.000 0.822 53 A HN 0.229 nan 8.150 nan 0.000 0.443 54 V N -0.085 119.998 119.914 0.281 0.000 2.295 54 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 54 V C 2.818 178.978 176.094 0.109 0.000 1.049 54 V CA 2.354 64.761 62.300 0.178 0.000 1.024 54 V CB -0.923 30.959 31.823 0.098 0.000 0.648 54 V HN 0.566 nan 8.190 nan 0.000 0.447 55 S N -0.257 115.487 115.700 0.072 0.000 2.359 55 S HA -0.258 4.212 4.470 -0.001 0.000 0.223 55 S C 1.797 176.430 174.600 0.055 0.000 1.039 55 S CA 2.214 60.426 58.200 0.020 0.000 1.042 55 S CB -0.562 62.651 63.200 0.022 0.000 0.915 55 S HN 0.584 nan 8.310 nan 0.000 0.439 56 F N 2.365 122.294 119.950 -0.036 0.000 2.095 56 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 56 F C 2.332 178.009 175.800 -0.206 0.000 1.104 56 F CA 1.196 59.121 58.000 -0.125 0.000 1.232 56 F CB -0.717 38.193 39.000 -0.149 0.000 0.987 56 F HN 0.178 nan 8.300 nan 0.000 0.475 57 A N 0.303 123.119 122.820 -0.007 0.000 1.877 57 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 57 A C 2.416 179.899 177.584 -0.169 0.000 1.186 57 A CA 1.867 53.827 52.037 -0.127 0.000 0.620 57 A CB -1.611 17.470 19.000 0.134 0.000 0.822 57 A HN 0.512 nan 8.150 nan 0.000 0.443 58 A N -0.008 122.761 122.820 -0.086 0.000 1.902 58 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 58 A C 2.022 179.532 177.584 -0.123 0.000 1.181 58 A CA 1.780 53.773 52.037 -0.073 0.000 0.623 58 A CB -0.732 18.253 19.000 -0.024 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.443 59 N N 0.261 118.858 118.700 -0.170 0.000 2.348 59 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 59 N C 0.219 175.557 175.510 -0.287 0.000 1.019 59 N CA 0.993 53.920 53.050 -0.205 0.000 0.880 59 N CB -0.206 38.140 38.487 -0.236 0.000 0.965 59 N HN 0.479 nan 8.380 nan 0.000 0.437 60 N N -0.538 117.932 118.700 -0.383 0.000 2.351 60 N HA 0.109 4.849 4.740 -0.001 0.000 0.254 60 N C 0.318 175.688 175.510 -0.233 0.000 1.241 60 N CA 0.301 53.128 53.050 -0.372 0.000 0.883 60 N CB 0.890 39.004 38.487 -0.623 0.000 1.202 60 N HN 0.153 nan 8.380 nan 0.000 0.512 61 G N 1.462 110.163 108.800 -0.164 0.000 2.225 61 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.267 61 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.267 61 G C 0.167 175.012 174.900 -0.091 0.000 1.024 61 G CA 0.016 45.052 45.100 -0.107 0.000 0.784 61 G HN 0.396 nan 8.290 nan 0.000 0.507 62 I N 0.087 120.595 120.570 -0.103 0.000 2.496 62 I HA 0.152 4.322 4.170 -0.001 0.000 0.285 62 I C 1.590 177.677 176.117 -0.049 0.000 1.080 62 I CA -0.185 61.078 61.300 -0.061 0.000 1.404 62 I CB 1.016 38.994 38.000 -0.036 0.000 1.403 62 I HN 0.220 nan 8.210 nan 0.000 0.539 63 E N 4.213 124.385 120.200 -0.047 0.000 2.107 63 E HA 0.041 4.390 4.350 -0.001 0.000 0.191 63 E C 0.167 176.699 176.600 -0.113 0.000 0.982 63 E CA 0.592 56.952 56.400 -0.067 0.000 0.809 63 E CB 0.281 29.945 29.700 -0.061 0.000 0.756 63 E HN 0.721 nan 8.360 nan 0.000 0.459 64 A N 0.558 123.285 122.820 -0.156 0.000 2.488 64 A HA 0.561 4.881 4.320 -0.001 0.000 0.298 64 A C -1.799 175.723 177.584 -0.103 0.000 1.044 64 A CA -0.642 51.217 52.037 -0.297 0.000 0.693 64 A CB 1.407 19.889 19.000 -0.863 0.000 1.272 64 A HN 0.078 nan 8.150 nan 0.000 0.402 65 L N 1.588 122.807 121.223 -0.006 0.000 2.376 65 L HA 0.756 5.096 4.340 -0.001 0.000 0.275 65 L C -0.626 176.329 176.870 0.141 0.000 0.987 65 L CA 0.306 55.236 54.840 0.150 0.000 0.828 65 L CB 2.132 44.294 42.059 0.170 0.000 1.249 65 L HN 0.624 nan 8.230 nan 0.000 0.409 66 T N 6.373 121.062 114.554 0.225 0.000 2.786 66 T HA 0.590 4.939 4.350 -0.001 0.000 0.283 66 T C -0.452 174.331 174.700 0.138 0.000 0.992 66 T CA -0.288 61.939 62.100 0.212 0.000 0.954 66 T CB 0.690 69.751 68.868 0.322 0.000 0.934 66 T HN 0.396 nan 8.240 nan 0.000 0.440 67 L N 3.917 125.166 121.223 0.042 0.000 2.313 67 L HA 0.550 4.890 4.340 -0.001 0.000 0.283 67 L C -0.978 175.812 176.870 -0.134 0.000 1.013 67 L CA -1.148 53.624 54.840 -0.112 0.000 0.816 67 L CB 1.314 43.288 42.059 -0.142 0.000 1.236 67 L HN 0.680 nan 8.230 nan 0.000 0.419 68 Y N 2.682 122.668 120.300 -0.522 0.000 2.331 68 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 68 Y C -0.184 175.447 175.900 -0.448 0.000 0.960 68 Y CA -0.809 56.958 58.100 -0.554 0.000 1.130 68 Y CB 1.654 39.396 38.460 -1.197 0.000 1.164 68 Y HN 0.636 nan 8.280 nan 0.000 0.458 69 A N 6.934 129.382 122.820 -0.620 0.000 2.302 69 A HA 0.361 4.681 4.320 -0.001 0.000 0.295 69 A C -1.481 175.694 177.584 -0.682 0.000 1.235 69 A CA -0.308 51.397 52.037 -0.554 0.000 0.876 69 A CB -0.398 18.351 19.000 -0.419 0.000 1.133 69 A HN 0.703 nan 8.150 nan 0.000 0.533 70 F N 3.324 122.918 119.950 -0.592 0.000 2.410 70 F HA 0.579 5.106 4.527 -0.000 0.000 0.349 70 F C 0.467 176.126 175.800 -0.236 0.000 1.117 70 F CA 0.113 57.849 58.000 -0.440 0.000 1.104 70 F CB 1.299 40.184 39.000 -0.191 0.000 1.122 70 F HN 0.495 nan 8.300 nan 0.000 0.483 85 L N 0.923 122.116 121.223 -0.050 0.000 2.465 85 L HA 0.009 4.348 4.340 -0.001 0.000 0.224 85 L C 1.972 178.848 176.870 0.010 0.000 1.145 85 L CA 1.123 55.941 54.840 -0.037 0.000 0.834 85 L CB -0.155 41.857 42.059 -0.077 0.000 0.944 85 L HN 0.555 nan 8.230 nan 0.000 0.451 86 M N -1.192 118.372 119.600 -0.059 0.000 2.236 86 M HA -0.080 4.399 4.480 -0.001 0.000 0.266 86 M C 1.916 178.223 176.300 0.012 0.000 1.070 86 M CA 1.127 56.368 55.300 -0.099 0.000 1.137 86 M CB -0.679 31.813 32.600 -0.180 0.000 1.378 86 M HN 0.219 nan 8.290 nan 0.000 0.426 87 E N 0.492 120.711 120.200 0.031 0.000 2.076 87 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 87 E C 2.036 178.730 176.600 0.157 0.000 0.979 87 E CA 0.763 57.208 56.400 0.076 0.000 0.807 87 E CB -0.311 29.413 29.700 0.039 0.000 0.761 87 E HN 0.288 nan 8.360 nan 0.000 0.454 88 L N 0.438 121.740 121.223 0.132 0.000 2.141 88 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 88 L C 2.082 179.115 176.870 0.271 0.000 1.094 88 L CA 1.164 56.108 54.840 0.173 0.000 0.763 88 L CB -0.528 41.571 42.059 0.066 0.000 0.908 88 L HN 0.006 nan 8.230 nan 0.000 0.437 89 F N -0.772 119.210 119.950 0.053 0.000 2.146 89 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 89 F C 2.257 178.108 175.800 0.084 0.000 1.096 89 F CA 1.601 59.631 58.000 0.050 0.000 1.275 89 F CB -0.673 38.330 39.000 0.005 0.000 1.008 89 F HN -0.078 nan 8.300 nan 0.000 0.480 90 V N -0.148 119.979 119.914 0.355 0.000 2.332 90 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 90 V C 2.285 178.513 176.094 0.224 0.000 1.055 90 V CA 2.034 64.467 62.300 0.221 0.000 1.038 90 V CB -1.110 30.804 31.823 0.152 0.000 0.651 90 V HN 0.637 nan 8.190 nan 0.000 0.450 91 W N 0.908 122.267 121.300 0.098 0.000 2.381 91 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 91 W C 2.482 179.039 176.519 0.063 0.000 1.205 91 W CA 1.975 59.359 57.345 0.065 0.000 1.285 91 W CB -0.256 29.231 29.460 0.046 0.000 1.133 91 W HN 0.302 nan 8.180 nan 0.000 0.521 92 A N 0.942 123.882 122.820 0.200 0.000 1.902 92 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 92 A C 2.233 179.816 177.584 -0.002 0.000 1.181 92 A CA 1.713 53.793 52.037 0.071 0.000 0.623 92 A CB -1.109 17.914 19.000 0.039 0.000 0.818 92 A HN 0.341 nan 8.150 nan 0.000 0.443 93 L N -0.605 120.667 121.223 0.082 0.000 1.988 93 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 93 L C 2.186 179.029 176.870 -0.046 0.000 1.071 93 L CA 1.670 56.550 54.840 0.065 0.000 0.744 93 L CB -0.754 41.401 42.059 0.161 0.000 0.893 93 L HN 0.285 nan 8.230 nan 0.000 0.433 94 D N -0.441 119.897 120.400 -0.103 0.000 2.182 94 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 94 D C 2.319 178.437 176.300 -0.304 0.000 0.986 94 D CA 1.635 55.518 54.000 -0.195 0.000 0.847 94 D CB -0.032 40.628 40.800 -0.233 0.000 0.942 94 D HN 0.377 nan 8.370 nan 0.000 0.467 95 S N -0.398 115.048 115.700 -0.423 0.000 2.427 95 S HA 0.018 4.487 4.470 -0.001 0.000 0.224 95 S C 1.601 176.089 174.600 -0.186 0.000 1.047 95 S CA 0.283 58.231 58.200 -0.419 0.000 0.953 95 S CB 0.162 62.968 63.200 -0.656 0.000 0.824 95 S HN 0.005 nan 8.310 nan 0.000 0.502 96 E N 1.199 121.327 120.200 -0.120 0.000 2.364 96 E HA 0.238 4.587 4.350 -0.001 0.000 0.196 96 E C 2.190 178.781 176.600 -0.015 0.000 0.990 96 E CA 0.285 56.657 56.400 -0.046 0.000 0.886 96 E CB -0.511 29.174 29.700 -0.025 0.000 0.866 96 E HN 0.366 nan 8.360 nan 0.000 0.493 97 V N 2.494 122.395 119.914 -0.022 0.000 2.324 97 V HA -0.293 3.827 4.120 -0.001 0.000 0.250 97 V C 2.323 178.440 176.094 0.038 0.000 1.060 97 V CA 1.751 64.054 62.300 0.006 0.000 1.042 97 V CB -0.390 31.426 31.823 -0.012 0.000 0.650 97 V HN 0.210 nan 8.190 nan 0.000 0.450 98 K N 0.074 120.486 120.400 0.021 0.000 2.044 98 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 98 K C 2.356 179.021 176.600 0.108 0.000 1.049 98 K CA 1.963 58.286 56.287 0.061 0.000 0.927 98 K CB -0.680 31.832 32.500 0.020 0.000 0.713 98 K HN 0.513 nan 8.250 nan 0.000 0.443 99 S N 1.761 117.516 115.700 0.092 0.000 2.368 99 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 99 S C 2.173 176.918 174.600 0.241 0.000 1.030 99 S CA 0.967 59.264 58.200 0.162 0.000 0.999 99 S CB -0.316 62.956 63.200 0.121 0.000 0.844 99 S HN 0.192 nan 8.310 nan 0.000 0.459 100 L N 0.603 121.910 121.223 0.141 0.000 2.042 100 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 100 L C 2.589 179.572 176.870 0.188 0.000 1.076 100 L CA 1.658 56.578 54.840 0.133 0.000 0.749 100 L CB -0.680 41.425 42.059 0.078 0.000 0.893 100 L HN 0.349 nan 8.230 nan 0.000 0.432 101 H N 0.410 119.517 119.070 0.063 0.000 2.321 101 H HA -0.109 4.446 4.556 -0.001 0.000 0.300 101 H C 2.414 177.763 175.328 0.034 0.000 1.087 101 H CA 1.635 57.706 56.048 0.038 0.000 1.319 101 H CB 0.053 29.825 29.762 0.018 0.000 1.379 101 H HN 0.038 nan 8.280 nan 0.000 0.501 102 R N -0.845 119.665 120.500 0.017 0.000 2.127 102 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 102 R C 1.220 177.423 176.300 -0.161 0.000 1.134 102 R CA 1.571 57.602 56.100 -0.116 0.000 0.975 102 R CB -0.209 30.048 30.300 -0.071 0.000 0.865 102 R HN 0.527 nan 8.270 nan 0.000 0.447 103 H N -0.486 118.558 119.070 -0.044 0.000 2.547 103 H HA 0.061 4.617 4.556 -0.001 0.000 0.274 103 H C 0.336 175.636 175.328 -0.046 0.000 1.024 103 H CA 0.272 56.297 56.048 -0.038 0.000 1.155 103 H CB -0.062 29.691 29.762 -0.014 0.000 1.344 103 H HN 0.152 nan 8.280 nan 0.000 0.598 104 N N -0.210 118.489 118.700 -0.001 0.000 2.741 104 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 104 N C -1.166 174.366 175.510 0.037 0.000 1.115 104 N CA 0.544 53.584 53.050 -0.018 0.000 0.724 104 N CB -1.479 36.986 38.487 -0.037 0.000 1.090 104 N HN 0.105 nan 8.380 nan 0.000 0.558 105 V N 1.071 121.031 119.914 0.078 0.000 2.498 105 V HA 0.255 4.374 4.120 -0.001 0.000 0.279 105 V C 1.105 177.243 176.094 0.074 0.000 1.048 105 V CA -0.443 61.897 62.300 0.066 0.000 0.967 105 V CB 1.377 33.240 31.823 0.066 0.000 0.988 105 V HN 0.259 nan 8.190 nan 0.000 0.473 106 R N 4.372 124.898 120.500 0.044 0.000 2.221 106 R HA 0.513 4.852 4.340 -0.001 0.000 0.327 106 R C -1.022 175.295 176.300 0.028 0.000 1.033 106 R CA -0.628 55.496 56.100 0.039 0.000 0.887 106 R CB 0.854 31.164 30.300 0.017 0.000 1.057 106 R HN 0.596 nan 8.270 nan 0.000 0.455 107 L N 4.526 125.770 121.223 0.035 0.000 2.309 107 L HA 0.529 4.869 4.340 -0.001 0.000 0.282 107 L C -0.848 176.042 176.870 0.033 0.000 1.036 107 L CA -0.070 54.790 54.840 0.034 0.000 0.806 107 L CB 1.169 43.254 42.059 0.043 0.000 1.220 107 L HN 0.661 nan 8.230 nan 0.000 0.429 108 R N 5.769 126.291 120.500 0.038 0.000 2.673 108 R HA 0.568 4.908 4.340 -0.001 0.000 0.281 108 R C -1.491 174.851 176.300 0.071 0.000 0.991 108 R CA -0.909 55.217 56.100 0.044 0.000 0.896 108 R CB 2.149 32.464 30.300 0.024 0.000 1.201 108 R HN 0.474 nan 8.270 nan 0.000 0.457 109 I N 4.669 125.295 120.570 0.092 0.000 2.377 109 I HA 0.447 4.616 4.170 -0.001 0.000 0.293 109 I C 0.563 176.751 176.117 0.118 0.000 0.987 109 I CA -0.792 60.587 61.300 0.132 0.000 1.185 109 I CB 1.462 39.572 38.000 0.184 0.000 1.341 109 I HN 0.560 nan 8.210 nan 0.000 0.455 110 I N 2.385 123.039 120.570 0.139 0.000 2.603 110 I HA 1.013 5.182 4.170 -0.001 0.000 0.300 110 I C 0.233 176.514 176.117 0.273 0.000 1.017 110 I CA -0.407 61.016 61.300 0.205 0.000 1.098 110 I CB 2.123 40.220 38.000 0.162 0.000 1.279 110 I HN 0.690 nan 8.210 nan 0.000 0.437 111 G N 3.550 112.538 108.800 0.313 0.000 2.343 111 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.465 111 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.465 111 G C -1.814 172.766 174.900 -0.533 0.000 1.282 111 G CA -0.740 44.278 45.100 -0.137 0.000 0.996 111 G HN 0.897 nan 8.290 nan 0.000 0.521 112 D N 0.552 120.382 120.400 -0.950 0.000 2.393 112 D HA 0.493 5.132 4.640 -0.001 0.000 0.232 112 D C 1.693 177.677 176.300 -0.527 0.000 1.192 112 D CA 0.570 54.188 54.000 -0.637 0.000 0.882 112 D CB 0.538 40.899 40.800 -0.732 0.000 1.038 112 D HN 0.653 nan 8.370 nan 0.000 0.499 113 T N -1.064 113.163 114.554 -0.546 0.000 3.069 113 T HA -0.021 4.328 4.350 -0.001 0.000 0.252 113 T C 1.776 176.167 174.700 -0.515 0.000 1.053 113 T CA 0.223 61.708 62.100 -1.026 0.000 0.964 113 T CB -0.106 68.214 68.868 -0.914 0.000 1.005 113 T HN 0.225 nan 8.240 nan 0.000 0.532 114 S N 1.967 117.530 115.700 -0.228 0.000 2.465 114 S HA -0.090 4.380 4.470 -0.001 0.000 0.241 114 S C 1.809 176.397 174.600 -0.019 0.000 1.000 114 S CA 0.450 58.604 58.200 -0.076 0.000 0.964 114 S CB -0.423 62.775 63.200 -0.004 0.000 0.763 114 S HN 0.568 nan 8.310 nan 0.000 0.512 115 R N -0.863 119.647 120.500 0.017 0.000 2.437 115 R HA 0.369 4.708 4.340 -0.001 0.000 0.257 115 R C -0.615 175.835 176.300 0.250 0.000 0.927 115 R CA -0.445 55.724 56.100 0.114 0.000 1.078 115 R CB 0.216 30.577 30.300 0.101 0.000 1.161 115 R HN 0.294 nan 8.270 nan 0.000 0.529 116 F N 2.283 122.194 119.950 -0.065 0.000 2.485 116 F HA 0.015 4.542 4.527 -0.000 0.000 0.327 116 F C 1.161 176.918 175.800 -0.071 0.000 1.203 116 F CA -1.585 56.363 58.000 -0.087 0.000 1.295 116 F CB -0.011 38.899 39.000 -0.149 0.000 1.191 116 F HN 0.106 nan 8.300 nan 0.000 0.588 117 N N -1.101 117.660 118.700 0.102 0.000 2.453 117 N HA 0.080 4.820 4.740 -0.001 0.000 0.253 117 N C 0.730 176.266 175.510 0.044 0.000 1.252 117 N CA 0.334 53.412 53.050 0.046 0.000 0.917 117 N CB 0.372 38.864 38.487 0.008 0.000 1.117 117 N HN 0.501 nan 8.380 nan 0.000 0.442 118 S N 1.079 116.795 115.700 0.025 0.000 2.402 118 S HA -0.347 4.123 4.470 -0.001 0.000 0.233 118 S C 1.757 176.360 174.600 0.005 0.000 1.030 118 S CA 1.168 59.376 58.200 0.013 0.000 1.003 118 S CB -0.515 62.691 63.200 0.009 0.000 0.813 118 S HN 0.757 nan 8.310 nan 0.000 0.477 119 R N 0.500 121.003 120.500 0.005 0.000 2.075 119 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 119 R C 2.387 178.683 176.300 -0.008 0.000 1.126 119 R CA 1.385 57.486 56.100 0.002 0.000 0.963 119 R CB -0.496 29.808 30.300 0.007 0.000 0.858 119 R HN 0.451 nan 8.270 nan 0.000 0.435 120 L N 1.390 122.604 121.223 -0.015 0.000 2.046 120 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 120 L C 2.039 178.872 176.870 -0.061 0.000 1.077 120 L CA 1.777 56.584 54.840 -0.054 0.000 0.747 120 L CB -0.584 41.426 42.059 -0.083 0.000 0.896 120 L HN 0.280 nan 8.230 nan 0.000 0.432 121 Q N -0.784 119.000 119.800 -0.025 0.000 2.096 121 Q HA -0.271 4.068 4.340 -0.001 0.000 0.204 121 Q C 2.142 178.117 176.000 -0.041 0.000 0.982 121 Q CA 1.801 57.574 55.803 -0.050 0.000 0.850 121 Q CB -0.150 28.566 28.738 -0.037 0.000 0.901 121 Q HN 0.515 nan 8.270 nan 0.000 0.422 122 E N 0.749 120.934 120.200 -0.024 0.000 2.077 122 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 122 E C 1.900 178.489 176.600 -0.018 0.000 0.989 122 E CA 1.158 57.548 56.400 -0.018 0.000 0.800 122 E CB 0.095 29.790 29.700 -0.010 0.000 0.746 122 E HN 0.098 nan 8.360 nan 0.000 0.452 123 R N 0.137 120.626 120.500 -0.018 0.000 2.081 123 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 123 R C 2.557 178.856 176.300 -0.002 0.000 1.131 123 R CA 1.309 57.404 56.100 -0.008 0.000 0.960 123 R CB -0.811 29.489 30.300 0.001 0.000 0.856 123 R HN 0.366 nan 8.270 nan 0.000 0.436 124 I N 0.243 120.802 120.570 -0.020 0.000 2.179 124 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 124 I C 2.871 178.990 176.117 0.002 0.000 1.088 124 I CA 1.174 62.475 61.300 0.002 0.000 1.357 124 I CB -0.305 37.666 38.000 -0.047 0.000 1.051 124 I HN 0.145 nan 8.210 nan 0.000 0.409 125 R N 1.306 121.797 120.500 -0.015 0.000 2.091 125 R HA -0.206 4.133 4.340 -0.001 0.000 0.238 125 R C 2.244 178.536 176.300 -0.014 0.000 1.136 125 R CA 1.662 57.754 56.100 -0.013 0.000 0.959 125 R CB -0.029 30.261 30.300 -0.017 0.000 0.856 125 R HN 0.312 nan 8.270 nan 0.000 0.437 126 K N -0.507 119.883 120.400 -0.017 0.000 2.062 126 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 126 K C 2.188 178.766 176.600 -0.037 0.000 1.051 126 K CA 1.505 57.775 56.287 -0.027 0.000 0.941 126 K CB 0.031 32.514 32.500 -0.027 0.000 0.719 126 K HN 0.074 nan 8.250 nan 0.000 0.440 127 S N 1.380 117.067 115.700 -0.021 0.000 2.368 127 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 127 S C 1.774 176.360 174.600 -0.024 0.000 1.030 127 S CA 1.299 59.486 58.200 -0.023 0.000 0.999 127 S CB -0.153 63.059 63.200 0.019 0.000 0.844 127 S HN 0.321 nan 8.310 nan 0.000 0.459 128 E N 1.229 121.426 120.200 -0.004 0.000 2.031 128 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 128 E C 2.439 179.028 176.600 -0.018 0.000 0.994 128 E CA 1.027 57.427 56.400 -0.001 0.000 0.800 128 E CB -0.300 29.405 29.700 0.009 0.000 0.752 128 E HN 0.492 nan 8.360 nan 0.000 0.447 129 A N 1.454 124.259 122.820 -0.026 0.000 1.892 129 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 129 A C 2.224 179.774 177.584 -0.057 0.000 1.188 129 A CA 1.467 53.485 52.037 -0.032 0.000 0.631 129 A CB -0.777 18.205 19.000 -0.030 0.000 0.822 129 A HN 0.262 nan 8.150 nan 0.000 0.447 130 L N 0.409 121.572 121.223 -0.100 0.000 2.013 130 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 130 L C 2.425 179.145 176.870 -0.251 0.000 1.073 130 L CA 3.053 57.766 54.840 -0.212 0.000 0.753 130 L CB -0.723 41.168 42.059 -0.281 0.000 0.890 130 L HN 0.559 nan 8.230 nan 0.000 0.432 131 T N -4.093 110.389 114.554 -0.120 0.000 3.086 131 T HA 0.338 4.688 4.350 -0.001 0.000 0.250 131 T C 1.712 176.443 174.700 0.053 0.000 1.074 131 T CA 0.277 62.395 62.100 0.029 0.000 0.988 131 T CB -0.260 68.649 68.868 0.068 0.000 0.988 131 T HN 0.330 nan 8.240 nan 0.000 0.530 132 A N 1.862 124.692 122.820 0.017 0.000 1.948 132 A HA 0.174 4.494 4.320 -0.001 0.000 0.220 132 A C 2.463 180.062 177.584 0.025 0.000 1.177 132 A CA 1.551 53.597 52.037 0.016 0.000 0.636 132 A CB -1.388 17.613 19.000 0.003 0.000 0.815 132 A HN 0.625 nan 8.150 nan 0.000 0.449 133 G N -0.666 108.158 108.800 0.041 0.000 2.920 133 G HA2 0.052 4.012 3.960 -0.001 0.000 0.208 133 G HA3 0.052 4.012 3.960 -0.001 0.000 0.208 133 G C 0.330 175.255 174.900 0.041 0.000 1.159 133 G CA -0.270 44.853 45.100 0.037 0.000 0.784 133 G HN 0.439 nan 8.290 nan 0.000 0.535 134 N N 0.662 119.399 118.700 0.061 0.000 2.416 134 N HA 0.153 4.893 4.740 -0.001 0.000 0.246 134 N C 1.376 176.896 175.510 0.015 0.000 1.260 134 N CA 0.841 53.917 53.050 0.043 0.000 0.897 134 N CB 1.213 39.744 38.487 0.073 0.000 1.110 134 N HN 0.158 nan 8.380 nan 0.000 0.439 135 T N -3.428 111.126 114.554 -0.000 0.000 3.040 135 T HA 0.306 4.656 4.350 -0.001 0.000 0.266 135 T C 1.031 175.722 174.700 -0.015 0.000 1.005 135 T CA -0.210 61.884 62.100 -0.009 0.000 0.906 135 T CB 0.040 68.900 68.868 -0.013 0.000 1.082 135 T HN 0.366 nan 8.240 nan 0.000 0.531 136 G N 2.049 110.843 108.800 -0.010 0.000 3.022 136 G HA2 0.491 4.451 3.960 -0.001 0.000 0.157 136 G HA3 0.491 4.451 3.960 -0.001 0.000 0.157 136 G C -0.182 174.708 174.900 -0.016 0.000 1.691 136 G CA -0.718 44.375 45.100 -0.012 0.000 1.079 136 G HN 0.489 nan 8.290 nan 0.000 0.549 137 L N 0.256 121.473 121.223 -0.011 0.000 2.416 137 L HA 0.441 4.780 4.340 -0.001 0.000 0.272 137 L C 0.094 176.953 176.870 -0.018 0.000 1.161 137 L CA 0.171 54.999 54.840 -0.020 0.000 0.845 137 L CB 1.077 43.132 42.059 -0.008 0.000 1.119 137 L HN 0.258 nan 8.230 nan 0.000 0.464 138 T N 6.660 121.186 114.554 -0.047 0.000 2.733 138 T HA 0.418 4.767 4.350 -0.001 0.000 0.294 138 T C -0.635 174.039 174.700 -0.044 0.000 0.956 138 T CA -0.159 61.912 62.100 -0.049 0.000 0.987 138 T CB 0.600 69.415 68.868 -0.090 0.000 0.920 138 T HN 0.482 nan 8.240 nan 0.000 0.470 139 L N 5.387 126.605 121.223 -0.008 0.000 2.280 139 L HA 0.485 4.825 4.340 -0.001 0.000 0.287 139 L C -0.625 176.256 176.870 0.018 0.000 1.023 139 L CA -0.476 54.373 54.840 0.013 0.000 0.819 139 L CB 0.579 42.654 42.059 0.027 0.000 1.212 139 L HN 0.431 nan 8.230 nan 0.000 0.420 140 N N 6.870 125.587 118.700 0.028 0.000 2.425 140 N HA 0.372 5.111 4.740 -0.001 0.000 0.268 140 N C -0.935 174.605 175.510 0.049 0.000 0.991 140 N CA -0.433 52.642 53.050 0.042 0.000 0.931 140 N CB 2.047 40.565 38.487 0.053 0.000 1.130 140 N HN 0.442 nan 8.380 nan 0.000 0.493 141 I N 1.663 122.261 120.570 0.047 0.000 2.312 141 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 141 I C 0.533 176.693 176.117 0.072 0.000 1.008 141 I CA -1.127 60.189 61.300 0.027 0.000 1.226 141 I CB 0.546 38.542 38.000 -0.007 0.000 1.371 141 I HN 0.350 nan 8.210 nan 0.000 0.468 142 A N 6.079 128.948 122.820 0.082 0.000 2.302 142 A HA 0.734 5.054 4.320 -0.001 0.000 0.295 142 A C 0.195 177.896 177.584 0.196 0.000 1.235 142 A CA -0.371 51.765 52.037 0.166 0.000 0.876 142 A CB 0.233 19.381 19.000 0.246 0.000 1.133 142 A HN 0.828 nan 8.150 nan 0.000 0.533 143 A N 3.433 126.398 122.820 0.242 0.000 2.319 143 A HA 0.618 4.937 4.320 -0.001 0.000 0.310 143 A C 0.386 178.120 177.584 0.250 0.000 1.152 143 A CA -0.557 51.655 52.037 0.291 0.000 0.783 143 A CB 0.078 19.413 19.000 0.558 0.000 1.184 143 A HN 1.563 nan 8.150 nan 0.000 0.474 144 N N -0.066 118.763 118.700 0.215 0.000 2.725 144 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 144 N C -0.862 174.611 175.510 -0.061 0.000 1.031 144 N CA 1.316 54.423 53.050 0.095 0.000 0.720 144 N CB -1.647 36.930 38.487 0.150 0.000 0.930 144 N HN 0.831 nan 8.380 nan 0.000 0.543 145 Y N -0.415 119.895 120.300 0.016 0.000 2.420 145 Y HA 0.697 5.246 4.550 -0.001 0.000 0.334 145 Y C 0.637 176.666 175.900 0.215 0.000 1.094 145 Y CA 0.083 58.204 58.100 0.035 0.000 1.126 145 Y CB 1.683 40.292 38.460 0.248 0.000 1.217 145 Y HN 0.162 nan 8.280 nan 0.000 0.462 146 G N 1.576 109.984 108.800 -0.653 0.000 2.719 146 G HA2 0.412 4.371 3.960 -0.001 0.000 0.298 146 G HA3 0.412 4.371 3.960 -0.001 0.000 0.298 146 G C 0.242 174.826 174.900 -0.525 0.000 1.411 146 G CA -0.357 44.585 45.100 -0.264 0.000 0.991 146 G HN 1.034 nan 8.290 nan 0.000 0.509 147 G N 0.536 109.254 108.800 -0.135 0.000 2.422 147 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 147 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 147 G C 1.627 176.530 174.900 0.005 0.000 1.146 147 G CA 0.693 45.791 45.100 -0.003 0.000 0.769 147 G HN 0.592 nan 8.290 nan 0.000 0.547 148 R N -1.109 119.411 120.500 0.033 0.000 2.075 148 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 148 R C 2.253 178.565 176.300 0.018 0.000 1.126 148 R CA 1.216 57.338 56.100 0.036 0.000 0.963 148 R CB -0.441 29.895 30.300 0.059 0.000 0.858 148 R HN 0.558 nan 8.270 nan 0.000 0.435 149 W N 2.717 123.936 121.300 -0.135 0.000 2.335 149 W HA -0.255 4.405 4.660 -0.000 0.000 0.311 149 W C 1.788 178.225 176.519 -0.137 0.000 1.213 149 W CA 1.889 59.155 57.345 -0.132 0.000 1.274 149 W CB -0.437 28.927 29.460 -0.159 0.000 1.148 149 W HN 0.050 nan 8.180 nan 0.000 0.498 150 D N 0.523 120.781 120.400 -0.236 0.000 2.104 150 D HA -0.258 4.382 4.640 -0.001 0.000 0.194 150 D C 2.048 178.096 176.300 -0.420 0.000 0.994 150 D CA 2.552 56.276 54.000 -0.461 0.000 0.830 150 D CB -0.635 40.188 40.800 0.038 0.000 0.959 150 D HN 0.353 nan 8.370 nan 0.000 0.452 151 I N -0.170 120.255 120.570 -0.242 0.000 2.226 151 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 151 I C 2.563 178.508 176.117 -0.286 0.000 1.100 151 I CA 0.504 61.662 61.300 -0.236 0.000 1.374 151 I CB -0.067 37.873 38.000 -0.101 0.000 1.057 151 I HN -0.052 nan 8.210 nan 0.000 0.413 152 V N 1.272 121.011 119.914 -0.291 0.000 2.490 152 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 152 V C 2.467 178.344 176.094 -0.362 0.000 1.061 152 V CA 2.080 64.215 62.300 -0.276 0.000 1.064 152 V CB -0.806 30.897 31.823 -0.200 0.000 0.670 152 V HN 0.596 nan 8.190 nan 0.000 0.461 153 Q N 0.967 120.416 119.800 -0.586 0.000 2.123 153 Q HA -0.005 4.334 4.340 -0.001 0.000 0.199 153 Q C 2.183 177.990 176.000 -0.323 0.000 0.966 153 Q CA 2.080 57.568 55.803 -0.526 0.000 0.845 153 Q CB -1.219 27.015 28.738 -0.841 0.000 0.907 153 Q HN 0.393 nan 8.270 nan 0.000 0.439 154 G N 0.987 109.598 108.800 -0.316 0.000 2.418 154 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 154 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 154 G C 1.498 176.254 174.900 -0.240 0.000 1.158 154 G CA 1.057 46.028 45.100 -0.215 0.000 0.771 154 G HN 0.254 nan 8.290 nan 0.000 0.545 155 V N 0.767 120.535 119.914 -0.244 0.000 2.287 155 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 155 V C 2.925 178.912 176.094 -0.178 0.000 1.053 155 V CA 2.215 64.392 62.300 -0.205 0.000 1.027 155 V CB -0.537 31.186 31.823 -0.166 0.000 0.646 155 V HN 0.319 nan 8.190 nan 0.000 0.447 156 R N -0.451 119.950 120.500 -0.164 0.000 2.091 156 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 156 R C 2.452 178.679 176.300 -0.121 0.000 1.136 156 R CA 1.838 57.863 56.100 -0.125 0.000 0.959 156 R CB -0.337 29.895 30.300 -0.113 0.000 0.856 156 R HN 0.639 nan 8.270 nan 0.000 0.437 157 Q N 0.288 120.006 119.800 -0.137 0.000 2.084 157 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 157 Q C 2.194 178.078 176.000 -0.194 0.000 0.978 157 Q CA 1.201 56.932 55.803 -0.119 0.000 0.844 157 Q CB -0.072 28.641 28.738 -0.041 0.000 0.898 157 Q HN 0.358 nan 8.270 nan 0.000 0.426 158 L N 0.061 121.111 121.223 -0.289 0.000 2.201 158 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 158 L C 2.411 179.179 176.870 -0.170 0.000 1.105 158 L CA 0.703 55.369 54.840 -0.290 0.000 0.775 158 L CB -0.550 41.316 42.059 -0.322 0.000 0.913 158 L HN 0.231 nan 8.230 nan 0.000 0.440 159 A N -0.294 122.444 122.820 -0.137 0.000 1.930 159 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 159 A C 2.181 179.719 177.584 -0.076 0.000 1.175 159 A CA 1.093 53.073 52.037 -0.095 0.000 0.627 159 A CB -0.209 18.741 19.000 -0.082 0.000 0.815 159 A HN 0.318 nan 8.150 nan 0.000 0.443 160 E N 0.647 120.800 120.200 -0.077 0.000 2.058 160 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 160 E C 1.826 178.394 176.600 -0.054 0.000 0.997 160 E CA 1.422 57.788 56.400 -0.056 0.000 0.801 160 E CB -0.394 29.276 29.700 -0.049 0.000 0.746 160 E HN 0.661 nan 8.360 nan 0.000 0.450 161 K N 0.528 120.886 120.400 -0.069 0.000 2.280 161 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 161 K C 2.183 178.751 176.600 -0.054 0.000 1.047 161 K CA 0.637 56.888 56.287 -0.060 0.000 0.942 161 K CB 0.077 32.530 32.500 -0.078 0.000 0.739 161 K HN -0.049 nan 8.250 nan 0.000 0.457 162 V N 1.169 121.047 119.914 -0.060 0.000 2.379 162 V HA -0.207 3.912 4.120 -0.001 0.000 0.243 162 V C 2.459 178.530 176.094 -0.038 0.000 1.035 162 V CA 1.435 63.706 62.300 -0.049 0.000 1.035 162 V CB -0.270 31.520 31.823 -0.055 0.000 0.673 162 V HN 0.340 nan 8.190 nan 0.000 0.457 163 Q N -0.198 119.579 119.800 -0.038 0.000 2.112 163 Q HA -0.321 4.019 4.340 -0.001 0.000 0.206 163 Q C 2.244 178.229 176.000 -0.024 0.000 0.987 163 Q CA 2.344 58.130 55.803 -0.029 0.000 0.858 163 Q CB -0.118 28.603 28.738 -0.029 0.000 0.905 163 Q HN 0.701 nan 8.270 nan 0.000 0.420 164 Q N -1.505 118.280 119.800 -0.026 0.000 2.084 164 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 164 Q C 1.251 177.240 176.000 -0.019 0.000 0.978 164 Q CA 1.108 56.899 55.803 -0.020 0.000 0.844 164 Q CB 0.153 28.878 28.738 -0.020 0.000 0.898 164 Q HN 0.669 nan 8.270 nan 0.000 0.426 165 G N -0.013 108.774 108.800 -0.022 0.000 2.260 165 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.179 165 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.179 165 G C 0.048 174.936 174.900 -0.020 0.000 1.002 165 G CA 0.005 45.093 45.100 -0.020 0.000 0.677 165 G HN 0.301 nan 8.290 nan 0.000 0.486 166 N N 0.128 118.815 118.700 -0.022 0.000 2.346 166 N HA 0.529 5.269 4.740 -0.001 0.000 0.225 166 N C -0.366 175.128 175.510 -0.027 0.000 1.144 166 N CA 0.299 53.337 53.050 -0.021 0.000 0.837 166 N CB 0.843 39.319 38.487 -0.018 0.000 1.069 166 N HN 0.474 nan 8.380 nan 0.000 0.487 167 L N 0.099 121.303 121.223 -0.031 0.000 2.676 167 L HA 0.306 4.646 4.340 -0.001 0.000 0.262 167 L C -1.799 175.050 176.870 -0.035 0.000 0.932 167 L CA -0.529 54.288 54.840 -0.038 0.000 0.932 167 L CB 1.653 43.678 42.059 -0.057 0.000 1.355 167 L HN -0.083 nan 8.230 nan 0.000 0.421 168 Q N 5.745 125.527 119.800 -0.029 0.000 2.274 168 Q HA 0.379 4.718 4.340 -0.001 0.000 0.256 168 Q C -1.882 174.101 176.000 -0.028 0.000 0.927 168 Q CA -1.945 53.843 55.803 -0.025 0.000 0.939 168 Q CB 1.697 30.424 28.738 -0.018 0.000 1.201 168 Q HN 0.426 nan 8.270 nan 0.000 0.426 169 P HA -0.257 nan 4.420 nan 0.000 0.219 169 P C 0.301 177.586 177.300 -0.024 0.000 1.158 169 P CA 1.967 65.049 63.100 -0.029 0.000 0.895 169 P CB 0.217 31.902 31.700 -0.024 0.000 0.792 170 D N -2.053 118.337 120.400 -0.017 0.000 2.336 170 D HA -0.080 4.559 4.640 -0.001 0.000 0.229 170 D C 1.365 177.660 176.300 -0.009 0.000 1.061 170 D CA 0.337 54.330 54.000 -0.010 0.000 0.875 170 D CB -0.754 40.042 40.800 -0.006 0.000 0.904 170 D HN 0.258 nan 8.370 nan 0.000 0.525 171 Q N -0.069 119.722 119.800 -0.015 0.000 2.392 171 Q HA 0.222 4.561 4.340 -0.001 0.000 0.203 171 Q C 0.313 176.303 176.000 -0.016 0.000 0.917 171 Q CA -0.024 55.771 55.803 -0.013 0.000 0.939 171 Q CB 0.751 29.479 28.738 -0.018 0.000 1.063 171 Q HN 0.449 nan 8.270 nan 0.000 0.516 172 I N 3.176 123.732 120.570 -0.024 0.000 2.452 172 I HA 0.004 4.174 4.170 -0.001 0.000 0.287 172 I C -0.092 176.024 176.117 -0.002 0.000 1.079 172 I CA -0.180 61.102 61.300 -0.031 0.000 1.387 172 I CB 0.293 38.263 38.000 -0.050 0.000 1.404 172 I HN 0.136 nan 8.210 nan 0.000 0.522 173 D N 4.010 124.417 120.400 0.013 0.000 2.714 173 D HA 0.201 4.840 4.640 -0.001 0.000 0.278 173 D C 0.418 176.782 176.300 0.108 0.000 1.102 173 D CA -0.658 53.375 54.000 0.054 0.000 1.108 173 D CB 0.632 41.462 40.800 0.050 0.000 1.444 173 D HN 0.383 nan 8.370 nan 0.000 0.568 174 E N -0.616 119.687 120.200 0.172 0.000 2.058 174 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 174 E C 1.328 178.117 176.600 0.315 0.000 0.997 174 E CA 1.420 58.020 56.400 0.333 0.000 0.801 174 E CB 0.083 29.937 29.700 0.257 0.000 0.746 174 E HN 0.495 nan 8.360 nan 0.000 0.450 175 E N 0.944 121.255 120.200 0.186 0.000 2.077 175 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 175 E C 1.943 178.601 176.600 0.097 0.000 0.989 175 E CA 1.192 57.679 56.400 0.146 0.000 0.800 175 E CB -0.149 29.607 29.700 0.093 0.000 0.746 175 E HN 0.179 nan 8.360 nan 0.000 0.452 176 M N -0.548 119.088 119.600 0.061 0.000 2.067 176 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 176 M C 1.999 178.296 176.300 -0.004 0.000 1.069 176 M CA 1.417 56.731 55.300 0.025 0.000 1.117 176 M CB -0.178 32.413 32.600 -0.015 0.000 1.334 176 M HN 0.341 nan 8.290 nan 0.000 0.407 177 L N 0.938 122.112 121.223 -0.081 0.000 2.083 177 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 177 L C 1.805 178.450 176.870 -0.375 0.000 1.083 177 L CA 2.138 56.809 54.840 -0.281 0.000 0.752 177 L CB -1.233 40.557 42.059 -0.450 0.000 0.899 177 L HN 0.453 nan 8.230 nan 0.000 0.433 178 N N -1.204 117.391 118.700 -0.174 0.000 2.289 178 N HA -0.202 4.538 4.740 -0.001 0.000 0.184 178 N C 1.639 177.111 175.510 -0.065 0.000 1.016 178 N CA 0.904 53.931 53.050 -0.039 0.000 0.872 178 N CB -0.006 38.702 38.487 0.368 0.000 0.973 178 N HN 0.389 nan 8.380 nan 0.000 0.433 179 Q N -0.788 118.949 119.800 -0.105 0.000 2.472 179 Q HA -0.037 4.303 4.340 -0.001 0.000 0.208 179 Q C 0.335 175.869 176.000 -0.775 0.000 0.958 179 Q CA 0.880 56.450 55.803 -0.388 0.000 0.932 179 Q CB 0.025 28.619 28.738 -0.241 0.000 1.007 179 Q HN 0.656 nan 8.270 nan 0.000 0.508 180 H N -1.426 117.410 119.070 -0.391 0.000 2.581 180 H HA 0.191 4.747 4.556 -0.001 0.000 0.275 180 H C 0.040 175.244 175.328 -0.206 0.000 1.126 180 H CA -0.367 55.500 56.048 -0.302 0.000 1.097 180 H CB 0.593 30.199 29.762 -0.260 0.000 1.626 180 H HN -0.048 nan 8.280 nan 0.000 0.565 181 V N -2.173 117.686 119.914 -0.092 0.000 2.612 181 V HA 0.349 4.468 4.120 -0.001 0.000 0.301 181 V C 0.708 176.878 176.094 0.127 0.000 1.046 181 V CA -1.378 60.878 62.300 -0.074 0.000 0.946 181 V CB 1.196 32.868 31.823 -0.252 0.000 1.003 181 V HN 0.165 nan 8.190 nan 0.000 0.459 182 C N 5.379 124.753 119.300 0.123 0.000 2.608 182 C HA 0.151 4.611 4.460 -0.001 0.000 0.407 182 C C 1.683 176.725 174.990 0.087 0.000 1.322 182 C CA 0.761 59.866 59.018 0.145 0.000 1.778 182 C CB -1.083 26.802 27.740 0.243 0.000 2.654 182 C HN 1.133 nan 8.230 nan 0.000 0.622 183 M N 0.943 120.530 119.600 -0.021 0.000 2.899 183 M HA -0.205 4.274 4.480 -0.001 0.000 0.195 183 M C 1.309 177.558 176.300 -0.084 0.000 0.603 183 M CA 1.327 56.593 55.300 -0.056 0.000 0.712 183 M CB -1.821 30.825 32.600 0.076 0.000 2.569 183 M HN 1.028 nan 8.290 nan 0.000 0.406 184 H N 0.760 119.855 119.070 0.042 0.000 2.518 184 H HA -0.058 4.497 4.556 -0.001 0.000 0.289 184 H C 1.576 176.924 175.328 0.035 0.000 1.051 184 H CA 1.545 57.619 56.048 0.043 0.000 1.280 184 H CB -0.300 29.462 29.762 -0.000 0.000 1.380 184 H HN 0.759 nan 8.280 nan 0.000 0.566 185 E N 1.600 121.579 120.200 -0.369 0.000 2.489 185 E HA 0.092 4.441 4.350 -0.001 0.000 0.193 185 E C 0.624 177.190 176.600 -0.057 0.000 1.057 185 E CA -0.149 56.170 56.400 -0.135 0.000 0.866 185 E CB -0.074 29.507 29.700 -0.197 0.000 0.916 185 E HN 0.469 nan 8.360 nan 0.000 0.500 186 L N 0.687 121.884 121.223 -0.042 0.000 2.331 186 L HA 0.599 4.938 4.340 -0.001 0.000 0.268 186 L C 0.518 177.420 176.870 0.054 0.000 1.015 186 L CA -1.187 53.644 54.840 -0.016 0.000 0.807 186 L CB 1.086 43.111 42.059 -0.057 0.000 1.293 186 L HN -0.073 nan 8.230 nan 0.000 0.451 187 A N 0.968 123.818 122.820 0.050 0.000 2.507 187 A HA 0.336 4.656 4.320 -0.001 0.000 0.235 187 A C -2.322 175.375 177.584 0.188 0.000 1.070 187 A CA -0.666 51.428 52.037 0.096 0.000 0.768 187 A CB -0.826 18.217 19.000 0.071 0.000 1.011 187 A HN 0.408 nan 8.150 nan 0.000 0.502 188 P HA 0.217 nan 4.420 nan 0.000 0.271 188 P C -0.508 176.829 177.300 0.062 0.000 1.216 188 P CA -0.305 62.863 63.100 0.113 0.000 0.776 188 P CB 0.492 32.248 31.700 0.093 0.000 0.881 189 V N 3.849 123.701 119.914 -0.103 0.000 2.509 189 V HA -0.074 4.045 4.120 -0.001 0.000 0.297 189 V C 1.178 177.202 176.094 -0.117 0.000 1.014 189 V CA 1.158 63.261 62.300 -0.329 0.000 1.127 189 V CB -0.174 31.384 31.823 -0.441 0.000 0.925 189 V HN 0.615 nan 8.190 nan 0.000 0.480 190 D N 3.070 123.404 120.400 -0.109 0.000 2.324 190 D HA 0.167 4.807 4.640 -0.001 0.000 0.212 190 D C 0.165 176.408 176.300 -0.095 0.000 0.984 190 D CA 0.566 54.516 54.000 -0.084 0.000 0.885 190 D CB 0.927 41.536 40.800 -0.318 0.000 0.996 190 D HN 0.376 nan 8.370 nan 0.000 0.505 191 L N 0.805 121.931 121.223 -0.162 0.000 2.493 191 L HA 0.361 4.700 4.340 -0.001 0.000 0.265 191 L C -1.646 175.175 176.870 -0.080 0.000 0.954 191 L CA -0.673 54.112 54.840 -0.093 0.000 0.844 191 L CB 2.385 44.340 42.059 -0.174 0.000 1.302 191 L HN -0.354 nan 8.230 nan 0.000 0.405 192 V N 6.226 126.102 119.914 -0.064 0.000 2.448 192 V HA 0.536 4.656 4.120 -0.001 0.000 0.295 192 V C -0.035 175.997 176.094 -0.103 0.000 1.025 192 V CA -0.373 61.886 62.300 -0.068 0.000 0.859 192 V CB 1.615 33.400 31.823 -0.063 0.000 0.988 192 V HN 0.619 nan 8.190 nan 0.000 0.431 193 I N 5.100 125.605 120.570 -0.109 0.000 2.377 193 I HA 0.576 4.746 4.170 -0.001 0.000 0.293 193 I C 0.043 176.076 176.117 -0.140 0.000 0.987 193 I CA -0.544 60.694 61.300 -0.103 0.000 1.185 193 I CB 1.648 39.531 38.000 -0.195 0.000 1.341 193 I HN 0.541 nan 8.210 nan 0.000 0.455 194 R N 4.776 125.228 120.500 -0.081 0.000 2.409 194 R HA 0.453 4.793 4.340 -0.001 0.000 0.313 194 R C -0.349 176.004 176.300 0.088 0.000 0.953 194 R CA -0.387 55.711 56.100 -0.004 0.000 0.849 194 R CB 1.456 31.851 30.300 0.158 0.000 1.171 194 R HN 0.807 nan 8.270 nan 0.000 0.458 195 T N 0.324 114.892 114.554 0.023 0.000 2.862 195 T HA 0.549 4.899 4.350 -0.001 0.000 0.276 195 T C 1.059 175.848 174.700 0.149 0.000 0.974 195 T CA 0.275 62.454 62.100 0.131 0.000 0.966 195 T CB 1.624 70.604 68.868 0.186 0.000 1.072 195 T HN 0.794 nan 8.240 nan 0.000 0.538 196 G N -0.740 108.168 108.800 0.181 0.000 2.195 196 G HA2 0.153 4.113 3.960 -0.001 0.000 0.246 196 G HA3 0.153 4.113 3.960 -0.001 0.000 0.246 196 G C 1.176 176.144 174.900 0.114 0.000 0.984 196 G CA 0.593 45.786 45.100 0.156 0.000 0.633 196 G HN 2.339 nan 8.290 nan 0.000 0.525 197 G N -1.057 107.811 108.800 0.114 0.000 2.279 197 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.223 197 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.223 197 G C 0.140 174.977 174.900 -0.105 0.000 1.015 197 G CA 0.826 45.941 45.100 0.026 0.000 0.621 197 G HN 0.993 nan 8.290 nan 0.000 0.506 198 E N 0.813 120.984 120.200 -0.048 0.000 2.366 198 E HA 0.435 4.785 4.350 -0.001 0.000 0.266 198 E C -0.191 176.366 176.600 -0.072 0.000 1.051 198 E CA -0.167 56.153 56.400 -0.134 0.000 0.884 198 E CB 0.322 29.964 29.700 -0.097 0.000 1.006 198 E HN 0.675 nan 8.360 nan 0.000 0.417 199 H N 2.105 120.955 119.070 -0.366 0.000 2.375 199 H HA 0.366 4.922 4.556 -0.001 0.000 0.230 199 H C -0.116 174.926 175.328 -0.477 0.000 1.511 199 H CA -0.305 55.218 56.048 -0.877 0.000 1.215 199 H CB 0.464 29.703 29.762 -0.870 0.000 1.580 199 H HN 0.020 nan 8.280 nan 0.000 0.537 200 R N 0.440 120.918 120.500 -0.035 0.000 2.707 200 R HA 0.233 4.573 4.340 -0.001 0.000 0.272 200 R C 0.002 176.373 176.300 0.119 0.000 1.011 200 R CA -0.860 55.264 56.100 0.039 0.000 0.893 200 R CB 1.640 31.922 30.300 -0.029 0.000 1.233 200 R HN 0.171 nan 8.270 nan 0.000 0.464 201 I N 0.644 121.282 120.570 0.114 0.000 2.876 201 I HA -0.039 4.131 4.170 -0.001 0.000 0.264 201 I C 0.364 176.528 176.117 0.077 0.000 1.204 201 I CA 0.920 62.290 61.300 0.117 0.000 1.485 201 I CB -0.701 37.363 38.000 0.106 0.000 1.103 201 I HN 0.682 nan 8.210 nan 0.000 0.446 202 S N 2.454 118.186 115.700 0.053 0.000 3.559 202 S HA -0.267 4.202 4.470 -0.001 0.000 0.369 202 S C 0.759 175.490 174.600 0.220 0.000 0.987 202 S CA 0.917 59.184 58.200 0.112 0.000 1.187 202 S CB -1.801 61.362 63.200 -0.062 0.000 0.914 202 S HN 0.675 nan 8.310 nan 0.000 0.480 203 N N -1.242 117.555 118.700 0.161 0.000 2.725 203 N HA -0.199 4.541 4.740 -0.001 0.000 0.249 203 N C -0.089 175.529 175.510 0.180 0.000 1.103 203 N CA 1.331 54.479 53.050 0.163 0.000 0.707 203 N CB -1.389 37.205 38.487 0.178 0.000 1.043 203 N HN 0.575 nan 8.380 nan 0.000 0.553 204 F N 0.669 120.537 119.950 -0.136 0.000 2.220 204 F HA 0.461 4.988 4.527 -0.001 0.000 0.203 204 F C 0.877 176.711 175.800 0.056 0.000 0.733 204 F CA -0.477 57.315 58.000 -0.347 0.000 1.109 204 F CB -0.448 38.190 39.000 -0.604 0.000 2.166 204 F HN 0.002 nan 8.300 nan 0.000 0.659 205 L N 2.198 122.942 121.223 -0.797 0.000 2.490 205 L HA -0.018 4.321 4.340 -0.001 0.000 0.274 205 L C 0.525 177.293 176.870 -0.170 0.000 1.201 205 L CA 0.185 54.733 54.840 -0.485 0.000 0.869 205 L CB 0.111 41.655 42.059 -0.859 0.000 1.123 205 L HN 0.601 nan 8.230 nan 0.000 0.484 206 L N 2.467 123.686 121.223 -0.007 0.000 2.666 206 L HA 0.023 4.363 4.340 -0.001 0.000 0.184 206 L C 1.836 178.733 176.870 0.046 0.000 1.092 206 L CA 0.084 54.936 54.840 0.021 0.000 0.857 206 L CB -0.500 41.598 42.059 0.066 0.000 1.281 206 L HN 0.762 nan 8.230 nan 0.000 0.489 207 W N 2.292 123.560 121.300 -0.054 0.000 2.335 207 W HA -0.223 4.436 4.660 -0.001 0.000 0.311 207 W C 1.880 178.365 176.519 -0.058 0.000 1.213 207 W CA 1.886 59.203 57.345 -0.047 0.000 1.274 207 W CB -0.078 29.370 29.460 -0.020 0.000 1.148 207 W HN 0.264 nan 8.180 nan 0.000 0.498 208 Q N 0.545 120.454 119.800 0.181 0.000 2.364 208 Q HA -0.116 4.223 4.340 -0.001 0.000 0.207 208 Q C 1.798 177.744 176.000 -0.090 0.000 0.970 208 Q CA 1.828 57.665 55.803 0.057 0.000 0.888 208 Q CB -0.547 28.200 28.738 0.015 0.000 0.951 208 Q HN 0.627 nan 8.270 nan 0.000 0.469 209 I N -4.564 115.923 120.570 -0.139 0.000 3.891 209 I HA 0.428 4.598 4.170 -0.001 0.000 0.331 209 I C 1.440 177.445 176.117 -0.187 0.000 1.406 209 I CA -0.110 61.100 61.300 -0.150 0.000 1.139 209 I CB 0.085 37.998 38.000 -0.145 0.000 1.056 209 I HN -0.074 nan 8.210 nan 0.000 0.399 210 A N 1.373 124.015 122.820 -0.296 0.000 1.948 210 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 210 A C 1.526 178.703 177.584 -0.678 0.000 1.177 210 A CA 1.801 53.510 52.037 -0.547 0.000 0.636 210 A CB -0.811 17.721 19.000 -0.780 0.000 0.815 210 A HN 0.678 nan 8.150 nan 0.000 0.449 211 Y N -1.468 118.782 120.300 -0.083 0.000 2.641 211 Y HA 0.574 5.123 4.550 -0.001 0.000 0.248 211 Y C 1.039 176.937 175.900 -0.004 0.000 1.170 211 Y CA -0.593 57.482 58.100 -0.040 0.000 1.201 211 Y CB -0.216 38.224 38.460 -0.034 0.000 1.232 211 Y HN 0.314 nan 8.280 nan 0.000 0.537 212 A N 0.688 123.543 122.820 0.059 0.000 2.371 212 A HA 0.345 4.665 4.320 -0.001 0.000 0.257 212 A C 0.082 177.712 177.584 0.076 0.000 1.089 212 A CA -0.406 51.668 52.037 0.061 0.000 0.794 212 A CB 0.270 19.253 19.000 -0.028 0.000 1.029 212 A HN 0.332 nan 8.150 nan 0.000 0.488 213 E N 1.203 121.493 120.200 0.150 0.000 2.354 213 E HA 0.445 4.795 4.350 -0.001 0.000 0.269 213 E C -1.143 175.492 176.600 0.059 0.000 1.036 213 E CA 0.063 56.554 56.400 0.152 0.000 0.876 213 E CB 0.367 30.261 29.700 0.324 0.000 1.009 213 E HN 0.467 nan 8.360 nan 0.000 0.416 214 L N 5.058 126.277 121.223 -0.007 0.000 2.325 214 L HA 0.413 4.753 4.340 -0.001 0.000 0.281 214 L C -1.070 175.651 176.870 -0.248 0.000 1.004 214 L CA -1.123 53.602 54.840 -0.191 0.000 0.823 214 L CB 0.994 42.916 42.059 -0.229 0.000 1.236 214 L HN 0.630 nan 8.230 nan 0.000 0.415 215 Y N 3.773 123.790 120.300 -0.473 0.000 2.326 215 Y HA 0.555 5.104 4.550 -0.001 0.000 0.331 215 Y C -1.211 174.417 175.900 -0.453 0.000 0.962 215 Y CA -0.701 57.205 58.100 -0.324 0.000 1.167 215 Y CB 1.086 39.487 38.460 -0.098 0.000 1.148 215 Y HN 0.301 nan 8.280 nan 0.000 0.463 216 F N 3.620 123.385 119.950 -0.307 0.000 2.436 216 F HA 0.565 5.091 4.527 -0.001 0.000 0.340 216 F C 0.309 175.966 175.800 -0.238 0.000 1.113 216 F CA -0.642 57.247 58.000 -0.185 0.000 1.022 216 F CB 2.102 40.955 39.000 -0.244 0.000 1.128 216 F HN 0.355 nan 8.300 nan 0.000 0.466 217 T N 1.337 115.992 114.554 0.169 0.000 2.893 217 T HA 0.273 4.623 4.350 -0.001 0.000 0.293 217 T C 0.235 175.062 174.700 0.211 0.000 1.027 217 T CA -0.704 61.497 62.100 0.167 0.000 0.988 217 T CB 1.035 70.084 68.868 0.302 0.000 1.043 217 T HN 0.511 nan 8.240 nan 0.000 0.461 218 D N 2.058 122.561 120.400 0.171 0.000 2.363 218 D HA 0.060 4.700 4.640 -0.001 0.000 0.220 218 D C 0.928 177.327 176.300 0.165 0.000 0.994 218 D CA 0.451 54.538 54.000 0.146 0.000 0.890 218 D CB -0.053 40.810 40.800 0.105 0.000 0.906 218 D HN 0.358 nan 8.370 nan 0.000 0.530 219 V N 2.120 122.153 119.914 0.198 0.000 2.617 219 V HA -0.080 4.039 4.120 -0.001 0.000 0.304 219 V C 0.935 177.168 176.094 0.233 0.000 1.040 219 V CA -0.094 62.332 62.300 0.211 0.000 1.149 219 V CB 0.350 32.321 31.823 0.246 0.000 0.914 219 V HN 0.044 nan 8.190 nan 0.000 0.487 220 L N 4.982 126.334 121.223 0.216 0.000 2.397 220 L HA 0.088 4.428 4.340 -0.001 0.000 0.271 220 L C 1.471 178.443 176.870 0.170 0.000 1.148 220 L CA -0.087 54.888 54.840 0.226 0.000 0.825 220 L CB 0.395 42.635 42.059 0.301 0.000 1.117 220 L HN 0.862 nan 8.230 nan 0.000 0.456 221 W N 4.340 125.638 121.300 -0.003 0.000 2.290 221 W HA -0.182 4.477 4.660 -0.001 0.000 0.318 221 W C -0.887 175.546 176.519 -0.144 0.000 1.248 221 W CA 1.664 58.966 57.345 -0.071 0.000 1.263 221 W CB -0.913 28.481 29.460 -0.110 0.000 1.147 221 W HN 0.508 nan 8.180 nan 0.000 0.494 222 P HA -0.146 nan 4.420 nan 0.000 0.218 222 P C 0.877 177.768 177.300 -0.682 0.000 1.148 222 P CA 2.111 64.654 63.100 -0.928 0.000 0.822 222 P CB -0.311 30.302 31.700 -1.810 0.000 0.784 223 D N -2.171 117.991 120.400 -0.397 0.000 2.348 223 D HA 0.002 4.642 4.640 -0.001 0.000 0.211 223 D C 0.372 176.566 176.300 -0.177 0.000 0.998 223 D CA 0.033 53.935 54.000 -0.163 0.000 0.873 223 D CB -0.378 40.451 40.800 0.048 0.000 0.925 223 D HN 0.164 nan 8.370 nan 0.000 0.524 224 F N 3.084 122.782 119.950 -0.420 0.000 2.533 224 F HA 0.092 4.619 4.527 -0.001 0.000 0.378 224 F C 0.545 176.088 175.800 -0.427 0.000 1.070 224 F CA -0.424 57.343 58.000 -0.388 0.000 1.172 224 F CB 0.356 39.065 39.000 -0.485 0.000 1.085 224 F HN -0.137 nan 8.300 nan 0.000 0.552 225 D N 2.604 122.592 120.400 -0.687 0.000 2.758 225 D HA 0.229 4.868 4.640 -0.001 0.000 0.262 225 D C 0.605 176.540 176.300 -0.608 0.000 1.113 225 D CA -0.452 53.248 54.000 -0.500 0.000 1.114 225 D CB 0.274 40.889 40.800 -0.308 0.000 1.363 225 D HN 0.341 nan 8.370 nan 0.000 0.617 226 E N -0.653 119.280 120.200 -0.446 0.000 2.118 226 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 226 E C 1.800 178.072 176.600 -0.547 0.000 0.992 226 E CA 1.512 57.537 56.400 -0.626 0.000 0.804 226 E CB -0.103 29.437 29.700 -0.267 0.000 0.741 226 E HN 0.515 nan 8.360 nan 0.000 0.458 227 Q N 0.360 119.959 119.800 -0.336 0.000 2.079 227 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 227 Q C 1.311 177.155 176.000 -0.260 0.000 0.974 227 Q CA 1.432 57.104 55.803 -0.217 0.000 0.840 227 Q CB 0.102 28.756 28.738 -0.141 0.000 0.898 227 Q HN 0.292 nan 8.270 nan 0.000 0.430 228 D N -0.127 120.013 120.400 -0.433 0.000 2.117 228 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 228 D C 1.663 177.700 176.300 -0.438 0.000 0.987 228 D CA 0.802 54.514 54.000 -0.480 0.000 0.829 228 D CB -0.257 40.015 40.800 -0.881 0.000 0.961 228 D HN 0.200 nan 8.370 nan 0.000 0.460 229 F N 1.911 121.350 119.950 -0.852 0.000 2.075 229 F HA -0.139 4.388 4.527 -0.001 0.000 0.297 229 F C 2.476 178.138 175.800 -0.230 0.000 1.113 229 F CA 1.407 59.157 58.000 -0.417 0.000 1.218 229 F CB -0.535 38.045 39.000 -0.699 0.000 0.984 229 F HN -0.070 nan 8.300 nan 0.000 0.472 230 E N -0.484 119.703 120.200 -0.023 0.000 2.118 230 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 230 E C 2.475 179.114 176.600 0.064 0.000 0.992 230 E CA 1.344 57.808 56.400 0.108 0.000 0.804 230 E CB -0.766 28.995 29.700 0.100 0.000 0.741 230 E HN 0.451 nan 8.360 nan 0.000 0.458 231 G N 0.777 109.582 108.800 0.008 0.000 2.491 231 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 231 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 231 G C 1.698 176.559 174.900 -0.066 0.000 1.180 231 G CA 1.282 46.401 45.100 0.033 0.000 0.774 231 G HN 0.460 nan 8.290 nan 0.000 0.562 232 A N 0.449 123.077 122.820 -0.319 0.000 1.902 232 A HA 0.079 4.398 4.320 -0.001 0.000 0.217 232 A C 2.478 179.929 177.584 -0.221 0.000 1.181 232 A CA 1.424 52.941 52.037 -0.866 0.000 0.623 232 A CB -0.424 17.980 19.000 -0.994 0.000 0.818 232 A HN 0.370 nan 8.150 nan 0.000 0.443 233 L N -0.349 120.903 121.223 0.048 0.000 2.083 233 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 233 L C 2.263 179.239 176.870 0.176 0.000 1.083 233 L CA 1.222 56.160 54.840 0.163 0.000 0.752 233 L CB -0.664 41.514 42.059 0.200 0.000 0.899 233 L HN 0.354 nan 8.230 nan 0.000 0.433 234 N N 0.322 119.091 118.700 0.114 0.000 2.166 234 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 234 N C 1.894 177.474 175.510 0.116 0.000 1.019 234 N CA 1.482 54.597 53.050 0.109 0.000 0.856 234 N CB -0.338 38.202 38.487 0.087 0.000 0.993 234 N HN 0.306 nan 8.380 nan 0.000 0.426 235 A N 0.557 123.451 122.820 0.123 0.000 1.877 235 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 235 A C 2.144 179.820 177.584 0.153 0.000 1.186 235 A CA 1.100 53.237 52.037 0.167 0.000 0.620 235 A CB -1.049 18.128 19.000 0.294 0.000 0.822 235 A HN 0.300 nan 8.150 nan 0.000 0.443 236 F N 1.039 121.012 119.950 0.039 0.000 2.069 236 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 236 F C 2.539 178.364 175.800 0.043 0.000 1.113 236 F CA 1.379 59.405 58.000 0.043 0.000 1.214 236 F CB -0.593 38.429 39.000 0.036 0.000 0.978 236 F HN 0.267 nan 8.300 nan 0.000 0.474 237 A N 0.830 123.721 122.820 0.119 0.000 1.851 237 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 237 A C 2.121 179.660 177.584 -0.074 0.000 1.195 237 A CA 2.094 54.139 52.037 0.013 0.000 0.622 237 A CB -1.189 17.875 19.000 0.107 0.000 0.831 237 A HN 0.552 nan 8.150 nan 0.000 0.444 238 N N -0.184 118.506 118.700 -0.017 0.000 2.069 238 N HA -0.164 4.576 4.740 -0.001 0.000 0.191 238 N C 1.821 177.297 175.510 -0.055 0.000 1.031 238 N CA 1.680 54.719 53.050 -0.018 0.000 0.852 238 N CB -0.479 38.020 38.487 0.019 0.000 1.018 238 N HN 0.549 nan 8.380 nan 0.000 0.423 239 R N 0.538 120.992 120.500 -0.077 0.000 2.092 239 R HA -0.062 4.278 4.340 -0.001 0.000 0.231 239 R C 1.948 178.147 176.300 -0.168 0.000 1.119 239 R CA 0.832 56.876 56.100 -0.094 0.000 0.970 239 R CB -0.140 30.123 30.300 -0.062 0.000 0.864 239 R HN 0.200 nan 8.270 nan 0.000 0.440 240 E N 0.642 120.655 120.200 -0.312 0.000 2.160 240 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 240 E C 1.739 178.235 176.600 -0.174 0.000 0.991 240 E CA 1.294 57.486 56.400 -0.347 0.000 0.810 240 E CB 0.152 29.519 29.700 -0.555 0.000 0.742 240 E HN 0.062 nan 8.360 nan 0.000 0.466 241 R N 0.256 120.680 120.500 -0.126 0.000 2.055 241 R HA 0.072 4.411 4.340 -0.001 0.000 0.226 241 R C 1.546 177.815 176.300 -0.052 0.000 1.135 241 R CA 0.679 56.737 56.100 -0.071 0.000 0.959 241 R CB -0.801 29.470 30.300 -0.048 0.000 0.854 241 R HN 0.156 nan 8.270 nan 0.000 0.431 242 R N 0.000 120.471 120.500 -0.048 0.000 2.786 242 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 242 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 242 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535