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 1imf_1_A DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVC EAIKNEXXXX XXXXXVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS CVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.518 176.519 -0.002 0.000 1.175 5 W CA 0.000 57.404 57.345 0.098 0.000 1.226 5 W CB 0.000 29.587 29.460 0.212 0.000 1.126 6 Q N 2.025 121.928 119.800 0.172 0.000 2.079 6 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 6 Q C 2.044 178.041 176.000 -0.004 0.000 0.974 6 Q CA 2.366 58.185 55.803 0.027 0.000 0.840 6 Q CB -0.234 28.518 28.738 0.024 0.000 0.898 6 Q HN 0.409 nan 8.270 nan 0.000 0.430 7 E N -0.954 119.288 120.200 0.071 0.000 2.085 7 E HA -0.219 4.131 4.350 0.000 0.000 0.194 7 E C 1.784 178.489 176.600 0.174 0.000 0.994 7 E CA 1.464 57.930 56.400 0.110 0.000 0.801 7 E CB -0.277 29.506 29.700 0.138 0.000 0.743 7 E HN 0.456 nan 8.360 nan 0.000 0.453 8 C N 0.907 120.311 119.300 0.174 0.000 2.436 8 C HA -0.140 4.320 4.460 0.000 0.000 0.277 8 C C 2.862 177.821 174.990 -0.052 0.000 1.241 8 C CA 1.255 60.355 59.018 0.137 0.000 1.721 8 C CB -0.949 26.720 27.740 -0.119 0.000 2.043 8 C HN 0.615 nan 8.230 nan 0.000 0.472 9 M N 0.896 120.119 119.600 -0.629 0.000 2.080 9 M HA -0.204 4.276 4.480 0.000 0.000 0.260 9 M C 1.493 177.543 176.300 -0.417 0.000 1.068 9 M CA 2.218 56.786 55.300 -1.219 0.000 1.109 9 M CB -0.468 31.338 32.600 -1.322 0.000 1.342 9 M HN 0.342 nan 8.290 nan 0.000 0.405 10 D N -0.927 119.368 120.400 -0.175 0.000 2.219 10 D HA -0.180 4.460 4.640 0.000 0.000 0.205 10 D C 1.567 177.913 176.300 0.076 0.000 0.970 10 D CA 1.034 55.005 54.000 -0.048 0.000 0.851 10 D CB -0.205 40.587 40.800 -0.015 0.000 0.943 10 D HN 0.458 nan 8.370 nan 0.000 0.488 11 Y N 1.498 121.811 120.300 0.022 0.000 2.133 11 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 11 Y C 2.211 178.184 175.900 0.121 0.000 1.134 11 Y CA 1.301 59.465 58.100 0.107 0.000 1.133 11 Y CB -0.713 37.898 38.460 0.251 0.000 0.987 11 Y HN -0.043 nan 8.280 nan 0.000 0.502 12 A N -0.516 122.382 122.820 0.129 0.000 1.940 12 A HA -0.168 4.152 4.320 0.000 0.000 0.219 12 A C 2.355 179.937 177.584 -0.004 0.000 1.176 12 A CA 2.092 54.207 52.037 0.130 0.000 0.631 12 A CB -1.352 17.851 19.000 0.339 0.000 0.814 12 A HN 0.344 nan 8.150 nan 0.000 0.446 13 V N -0.531 119.357 119.914 -0.044 0.000 2.490 13 V HA -0.198 3.922 4.120 0.000 0.000 0.250 13 V C 2.668 178.693 176.094 -0.116 0.000 1.061 13 V CA 2.382 64.641 62.300 -0.069 0.000 1.064 13 V CB -1.033 30.746 31.823 -0.073 0.000 0.670 13 V HN 0.612 nan 8.190 nan 0.000 0.461 14 T N -0.055 114.432 114.554 -0.113 0.000 2.851 14 T HA -0.062 4.288 4.350 0.000 0.000 0.262 14 T C 1.847 176.447 174.700 -0.166 0.000 1.043 14 T CA 1.008 63.035 62.100 -0.123 0.000 1.140 14 T CB -0.204 68.626 68.868 -0.064 0.000 0.872 14 T HN 0.206 nan 8.240 nan 0.000 0.446 15 L N 1.440 122.517 121.223 -0.243 0.000 2.083 15 L HA 0.104 4.444 4.340 0.000 0.000 0.209 15 L C 2.619 179.419 176.870 -0.116 0.000 1.083 15 L CA 1.510 56.209 54.840 -0.235 0.000 0.752 15 L CB -1.060 40.757 42.059 -0.404 0.000 0.899 15 L HN 0.226 nan 8.230 nan 0.000 0.433 16 A N -0.774 121.998 122.820 -0.080 0.000 1.877 16 A HA -0.265 4.055 4.320 0.000 0.000 0.216 16 A C 2.458 179.949 177.584 -0.156 0.000 1.186 16 A CA 1.815 53.831 52.037 -0.035 0.000 0.620 16 A CB -0.545 18.457 19.000 0.003 0.000 0.822 16 A HN 0.390 nan 8.150 nan 0.000 0.443 17 R N -0.365 119.935 120.500 -0.334 0.000 2.083 17 R HA -0.171 4.169 4.340 0.000 0.000 0.237 17 R C 2.403 178.610 176.300 -0.155 0.000 1.137 17 R CA 2.188 58.020 56.100 -0.447 0.000 0.951 17 R CB -0.492 29.600 30.300 -0.346 0.000 0.851 17 R HN 0.690 nan 8.270 nan 0.000 0.434 18 Q N -0.921 118.821 119.800 -0.096 0.000 2.061 18 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 18 Q C 2.096 178.101 176.000 0.009 0.000 0.984 18 Q CA 1.797 57.579 55.803 -0.036 0.000 0.846 18 Q CB -0.189 28.521 28.738 -0.047 0.000 0.902 18 Q HN 0.499 nan 8.270 nan 0.000 0.421 19 A N 0.616 123.444 122.820 0.014 0.000 1.902 19 A HA -0.129 4.191 4.320 0.000 0.000 0.217 19 A C 2.267 179.925 177.584 0.124 0.000 1.181 19 A CA 1.635 53.705 52.037 0.054 0.000 0.623 19 A CB -1.309 17.723 19.000 0.055 0.000 0.818 19 A HN 0.516 nan 8.150 nan 0.000 0.443 20 G N -0.207 108.714 108.800 0.202 0.000 2.513 20 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 20 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 20 G C 1.417 176.469 174.900 0.252 0.000 1.160 20 G CA 1.104 46.429 45.100 0.374 0.000 0.767 20 G HN 0.665 nan 8.290 nan 0.000 0.571 21 E N -0.031 120.275 120.200 0.177 0.000 2.110 21 E HA -0.081 4.269 4.350 0.000 0.000 0.193 21 E C 2.765 179.423 176.600 0.096 0.000 0.988 21 E CA 0.982 57.452 56.400 0.118 0.000 0.804 21 E CB -0.187 29.556 29.700 0.072 0.000 0.745 21 E HN 0.353 nan 8.360 nan 0.000 0.458 22 V N 1.161 121.129 119.914 0.090 0.000 2.343 22 V HA -0.205 3.916 4.120 0.000 0.000 0.247 22 V C 2.397 178.569 176.094 0.131 0.000 1.051 22 V CA 1.181 63.532 62.300 0.085 0.000 1.036 22 V CB -0.287 31.572 31.823 0.060 0.000 0.654 22 V HN 0.102 nan 8.190 nan 0.000 0.451 23 V N -1.504 118.510 119.914 0.167 0.000 2.358 23 V HA -0.280 3.840 4.120 0.000 0.000 0.246 23 V C 2.497 178.730 176.094 0.232 0.000 1.047 23 V CA 2.188 64.655 62.300 0.278 0.000 1.035 23 V CB -0.508 31.476 31.823 0.268 0.000 0.658 23 V HN 0.655 nan 8.190 nan 0.000 0.452 24 C N -0.423 118.956 119.300 0.132 0.000 2.462 24 C HA -0.141 4.320 4.460 0.000 0.000 0.278 24 C C 2.833 177.841 174.990 0.030 0.000 1.253 24 C CA 1.517 60.567 59.018 0.054 0.000 1.713 24 C CB -0.672 27.098 27.740 0.049 0.000 2.049 24 C HN 0.702 nan 8.230 nan 0.000 0.477 25 E N 0.520 120.751 120.200 0.052 0.000 2.049 25 E HA -0.236 4.114 4.350 0.000 0.000 0.198 25 E C 2.148 178.772 176.600 0.041 0.000 1.007 25 E CA 1.647 58.069 56.400 0.037 0.000 0.809 25 E CB -0.255 29.472 29.700 0.045 0.000 0.749 25 E HN 0.600 nan 8.360 nan 0.000 0.450 26 A N 1.034 123.909 122.820 0.091 0.000 2.019 26 A HA -0.141 4.179 4.320 0.000 0.000 0.219 26 A C 2.154 179.745 177.584 0.012 0.000 1.164 26 A CA 1.109 53.219 52.037 0.122 0.000 0.644 26 A CB -0.548 18.626 19.000 0.291 0.000 0.805 26 A HN 0.371 nan 8.150 nan 0.000 0.449 27 I N -1.138 119.360 120.570 -0.119 0.000 2.394 27 I HA -0.215 3.955 4.170 0.000 0.000 0.251 27 I C 2.329 178.342 176.117 -0.172 0.000 1.136 27 I CA 1.359 62.462 61.300 -0.329 0.000 1.425 27 I CB -0.275 37.510 38.000 -0.358 0.000 1.079 27 I HN 0.205 nan 8.210 nan 0.000 0.425 28 K N 0.870 121.216 120.400 -0.089 0.000 2.057 28 K HA -0.021 4.299 4.320 0.000 0.000 0.207 28 K C 0.208 176.779 176.600 -0.048 0.000 1.049 28 K CA 0.715 56.965 56.287 -0.062 0.000 0.931 28 K CB -0.069 32.410 32.500 -0.036 0.000 0.714 28 K HN 0.326 nan 8.250 nan 0.000 0.440 29 N N -2.647 116.035 118.700 -0.030 0.000 4.813 29 N HA -0.073 4.667 4.740 0.000 0.000 0.370 29 N C -0.944 174.568 175.510 0.003 0.000 1.991 29 N CA 0.633 53.679 53.050 -0.007 0.000 2.676 29 N CB -0.430 38.050 38.487 -0.012 0.000 0.455 29 N HN 0.196 nan 8.380 nan 0.000 0.624 41 D N 5.053 125.461 120.400 0.013 0.000 2.387 41 D HA 0.224 4.865 4.640 0.000 0.000 0.251 41 D C 1.118 177.437 176.300 0.031 0.000 1.141 41 D CA -0.604 53.411 54.000 0.025 0.000 0.987 41 D CB 1.879 42.696 40.800 0.028 0.000 1.116 41 D HN 0.389 nan 8.370 nan 0.000 0.491 42 L N 1.209 122.471 121.223 0.065 0.000 2.127 42 L HA -0.168 4.172 4.340 0.000 0.000 0.211 42 L C 2.147 179.069 176.870 0.086 0.000 1.089 42 L CA 1.346 56.251 54.840 0.107 0.000 0.757 42 L CB -0.343 41.820 42.059 0.173 0.000 0.899 42 L HN 0.456 nan 8.230 nan 0.000 0.434 43 V N -1.411 118.534 119.914 0.052 0.000 2.453 43 V HA -0.250 3.870 4.120 0.000 0.000 0.247 43 V C 2.323 178.295 176.094 -0.203 0.000 1.048 43 V CA 2.308 64.491 62.300 -0.195 0.000 1.049 43 V CB -0.208 31.584 31.823 -0.053 0.000 0.672 43 V HN 0.622 nan 8.190 nan 0.000 0.457 44 T N 0.680 115.182 114.554 -0.087 0.000 2.708 44 T HA -0.117 4.233 4.350 0.000 0.000 0.266 44 T C 2.019 176.681 174.700 -0.065 0.000 1.037 44 T CA 1.641 63.699 62.100 -0.069 0.000 1.146 44 T CB -0.576 68.273 68.868 -0.032 0.000 0.865 44 T HN 0.655 nan 8.240 nan 0.000 0.435 45 A N 1.595 124.391 122.820 -0.041 0.000 1.883 45 A HA -0.158 4.162 4.320 0.000 0.000 0.217 45 A C 2.562 180.120 177.584 -0.043 0.000 1.186 45 A CA 2.236 54.258 52.037 -0.026 0.000 0.624 45 A CB -1.307 17.694 19.000 0.002 0.000 0.822 45 A HN 0.507 nan 8.150 nan 0.000 0.444 46 T N -0.346 114.165 114.554 -0.071 0.000 2.867 46 T HA -0.120 4.230 4.350 0.000 0.000 0.268 46 T C 1.707 176.327 174.700 -0.133 0.000 1.057 46 T CA 1.195 63.241 62.100 -0.091 0.000 1.136 46 T CB -0.325 68.467 68.868 -0.126 0.000 0.874 46 T HN 0.614 nan 8.240 nan 0.000 0.466 47 D N 1.033 121.329 120.400 -0.173 0.000 2.117 47 D HA -0.124 4.516 4.640 0.000 0.000 0.198 47 D C 2.098 178.347 176.300 -0.085 0.000 0.982 47 D CA 1.030 54.947 54.000 -0.137 0.000 0.828 47 D CB 0.056 40.775 40.800 -0.135 0.000 0.967 47 D HN 0.431 nan 8.370 nan 0.000 0.464 48 Q N 0.106 119.865 119.800 -0.070 0.000 2.124 48 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 48 Q C 2.250 178.221 176.000 -0.048 0.000 0.977 48 Q CA 1.122 56.893 55.803 -0.053 0.000 0.850 48 Q CB 0.141 28.854 28.738 -0.042 0.000 0.901 48 Q HN 0.226 nan 8.270 nan 0.000 0.429 49 K N -0.292 120.083 120.400 -0.042 0.000 2.097 49 K HA -0.095 4.225 4.320 0.000 0.000 0.205 49 K C 1.986 178.564 176.600 -0.035 0.000 1.050 49 K CA 1.175 57.442 56.287 -0.033 0.000 0.938 49 K CB 0.095 32.583 32.500 -0.019 0.000 0.718 49 K HN 0.012 nan 8.250 nan 0.000 0.442 50 V N 2.227 122.119 119.914 -0.037 0.000 2.488 50 V HA -0.187 3.933 4.120 0.000 0.000 0.246 50 V C 2.175 178.241 176.094 -0.047 0.000 1.046 50 V CA 1.829 64.112 62.300 -0.030 0.000 1.053 50 V CB -0.429 31.385 31.823 -0.015 0.000 0.679 50 V HN 0.436 nan 8.190 nan 0.000 0.458 51 E N 1.026 121.190 120.200 -0.059 0.000 2.216 51 E HA -0.247 4.103 4.350 0.000 0.000 0.192 51 E C 2.111 178.646 176.600 -0.109 0.000 0.988 51 E CA 1.152 57.503 56.400 -0.082 0.000 0.834 51 E CB -0.274 29.376 29.700 -0.082 0.000 0.772 51 E HN 0.576 nan 8.360 nan 0.000 0.479 52 K N 1.219 121.568 120.400 -0.086 0.000 2.009 52 K HA -0.194 4.126 4.320 0.000 0.000 0.210 52 K C 2.329 178.874 176.600 -0.092 0.000 1.049 52 K CA 1.787 58.021 56.287 -0.088 0.000 0.929 52 K CB -0.196 32.268 32.500 -0.061 0.000 0.714 52 K HN 0.195 nan 8.250 nan 0.000 0.440 53 M N 0.647 120.204 119.600 -0.071 0.000 2.082 53 M HA -0.212 4.268 4.480 0.000 0.000 0.258 53 M C 1.798 178.042 176.300 -0.093 0.000 1.069 53 M CA 1.682 56.941 55.300 -0.067 0.000 1.102 53 M CB -0.057 32.515 32.600 -0.047 0.000 1.336 53 M HN 0.259 nan 8.290 nan 0.000 0.404 54 L N -0.366 120.795 121.223 -0.104 0.000 2.109 54 L HA -0.145 4.195 4.340 0.000 0.000 0.207 54 L C 2.286 179.033 176.870 -0.205 0.000 1.086 54 L CA 0.978 55.741 54.840 -0.129 0.000 0.760 54 L CB -0.427 41.582 42.059 -0.083 0.000 0.910 54 L HN 0.410 nan 8.230 nan 0.000 0.437 55 I N -0.662 119.754 120.570 -0.257 0.000 2.277 55 I HA -0.205 3.965 4.170 0.000 0.000 0.243 55 I C 2.713 178.661 176.117 -0.282 0.000 1.094 55 I CA 1.296 62.355 61.300 -0.402 0.000 1.393 55 I CB -0.179 37.491 38.000 -0.550 0.000 1.078 55 I HN 0.249 nan 8.210 nan 0.000 0.417 56 S N -0.084 115.505 115.700 -0.185 0.000 2.428 56 S HA -0.093 4.378 4.470 0.000 0.000 0.230 56 S C 2.009 176.547 174.600 -0.103 0.000 1.014 56 S CA 1.108 59.231 58.200 -0.128 0.000 0.957 56 S CB -0.469 62.677 63.200 -0.090 0.000 0.784 56 S HN 0.289 nan 8.310 nan 0.000 0.499 57 S N 1.918 117.564 115.700 -0.092 0.000 2.419 57 S HA 0.111 4.582 4.470 0.000 0.000 0.233 57 S C 1.640 176.247 174.600 0.012 0.000 1.016 57 S CA 1.215 59.402 58.200 -0.022 0.000 0.974 57 S CB -0.444 62.741 63.200 -0.024 0.000 0.786 57 S HN 0.527 nan 8.310 nan 0.000 0.492 58 I N 1.093 121.584 120.570 -0.132 0.000 2.584 58 I HA -0.067 4.104 4.170 0.000 0.000 0.255 58 I C 2.115 178.163 176.117 -0.114 0.000 1.145 58 I CA 0.742 61.927 61.300 -0.192 0.000 1.462 58 I CB -0.071 37.539 38.000 -0.649 0.000 1.102 58 I HN 0.131 nan 8.210 nan 0.000 0.433 59 K N 0.496 120.822 120.400 -0.124 0.000 2.148 59 K HA -0.158 4.162 4.320 0.000 0.000 0.204 59 K C 1.854 178.409 176.600 -0.076 0.000 1.050 59 K CA 1.156 57.400 56.287 -0.071 0.000 0.942 59 K CB -0.142 32.319 32.500 -0.065 0.000 0.724 59 K HN 0.174 nan 8.250 nan 0.000 0.446 60 E N 1.267 121.410 120.200 -0.094 0.000 2.046 60 E HA -0.104 4.246 4.350 0.000 0.000 0.190 60 E C 1.888 178.369 176.600 -0.199 0.000 0.982 60 E CA 1.314 57.645 56.400 -0.114 0.000 0.800 60 E CB 0.047 29.692 29.700 -0.092 0.000 0.756 60 E HN 0.162 nan 8.360 nan 0.000 0.449 61 K N -1.279 118.944 120.400 -0.295 0.000 2.243 61 K HA -0.005 4.315 4.320 0.000 0.000 0.201 61 K C -0.146 175.956 176.600 -0.830 0.000 1.051 61 K CA 0.613 56.518 56.287 -0.636 0.000 0.970 61 K CB 0.257 32.171 32.500 -0.977 0.000 0.755 61 K HN 0.089 nan 8.250 nan 0.000 0.465 62 Y N 0.153 120.338 120.300 -0.193 0.000 2.473 62 Y HA 0.257 4.807 4.550 0.000 0.000 0.345 62 Y C -2.107 173.677 175.900 -0.194 0.000 0.932 62 Y CA -2.255 55.674 58.100 -0.285 0.000 1.124 62 Y CB 1.190 39.390 38.460 -0.433 0.000 1.162 62 Y HN 0.085 nan 8.280 nan 0.000 0.629 63 P HA -0.181 nan 4.420 nan 0.000 0.226 63 P C 1.667 179.026 177.300 0.098 0.000 1.146 63 P CA 1.272 64.390 63.100 0.031 0.000 0.773 63 P CB 0.596 32.297 31.700 0.002 0.000 0.772 64 S N -1.394 114.381 115.700 0.126 0.000 2.406 64 S HA -0.078 4.393 4.470 0.000 0.000 0.228 64 S C 0.939 175.751 174.600 0.353 0.000 1.020 64 S CA 0.250 58.587 58.200 0.227 0.000 0.965 64 S CB -0.888 62.471 63.200 0.266 0.000 0.798 64 S HN 0.335 nan 8.310 nan 0.000 0.488 65 H N 1.087 120.320 119.070 0.272 0.000 2.562 65 H HA 0.307 4.863 4.556 0.000 0.000 0.352 65 H C 0.282 175.774 175.328 0.273 0.000 1.125 65 H CA -0.603 55.631 56.048 0.310 0.000 1.379 65 H CB 1.042 31.102 29.762 0.497 0.000 1.464 65 H HN 0.220 nan 8.280 nan 0.000 0.563 66 S N 1.842 117.741 115.700 0.332 0.000 2.681 66 S HA 0.347 4.818 4.470 0.000 0.000 0.270 66 S C -0.606 174.226 174.600 0.387 0.000 1.209 66 S CA -0.709 57.649 58.200 0.262 0.000 0.988 66 S CB 0.676 63.944 63.200 0.114 0.000 1.006 66 S HN 0.542 nan 8.310 nan 0.000 0.558 67 F N -0.278 119.755 119.950 0.138 0.000 2.588 67 F HA 0.688 5.216 4.527 0.000 0.000 0.318 67 F C -1.631 174.220 175.800 0.085 0.000 1.155 67 F CA -1.010 57.081 58.000 0.152 0.000 0.967 67 F CB 0.440 39.523 39.000 0.137 0.000 1.236 67 F HN 0.365 nan 8.300 nan 0.000 0.455 68 I N 4.439 125.012 120.570 0.005 0.000 2.437 68 I HA 0.884 5.054 4.170 0.000 0.000 0.298 68 I C 0.446 176.583 176.117 0.033 0.000 0.984 68 I CA -0.646 60.587 61.300 -0.112 0.000 1.214 68 I CB 1.606 39.628 38.000 0.036 0.000 1.365 68 I HN 1.008 nan 8.210 nan 0.000 0.469 69 G N 3.321 112.022 108.800 -0.167 0.000 2.561 69 G HA2 0.154 4.114 3.960 0.000 0.000 0.310 69 G HA3 0.154 4.114 3.960 0.000 0.000 0.310 69 G C -0.164 174.203 174.900 -0.887 0.000 1.292 69 G CA -0.363 44.531 45.100 -0.343 0.000 0.811 69 G HN 0.573 nan 8.290 nan 0.000 0.482 70 E N -0.804 118.721 120.200 -1.124 0.000 2.158 70 E HA -0.064 4.287 4.350 0.000 0.000 0.191 70 E C 1.911 178.273 176.600 -0.397 0.000 0.982 70 E CA 0.812 56.640 56.400 -0.953 0.000 0.823 70 E CB 0.110 29.335 29.700 -0.792 0.000 0.766 70 E HN 0.438 nan 8.360 nan 0.000 0.468 71 E N 0.885 120.955 120.200 -0.217 0.000 2.038 71 E HA -0.186 4.164 4.350 0.000 0.000 0.195 71 E C 2.093 178.643 176.600 -0.083 0.000 1.000 71 E CA 1.781 58.144 56.400 -0.061 0.000 0.803 71 E CB -0.191 29.569 29.700 0.099 0.000 0.750 71 E HN 0.280 nan 8.360 nan 0.000 0.448 72 S N -0.129 115.466 115.700 -0.175 0.000 2.382 72 S HA -0.108 4.362 4.470 0.000 0.000 0.228 72 S C 2.304 176.792 174.600 -0.187 0.000 1.027 72 S CA 1.380 59.413 58.200 -0.278 0.000 0.991 72 S CB -0.645 62.162 63.200 -0.654 0.000 0.823 72 S HN 0.111 nan 8.310 nan 0.000 0.469 73 V N 2.463 122.267 119.914 -0.182 0.000 2.323 73 V HA -0.042 4.078 4.120 0.000 0.000 0.244 73 V C 3.093 179.148 176.094 -0.067 0.000 1.041 73 V CA 1.605 63.849 62.300 -0.093 0.000 1.025 73 V CB -1.367 30.430 31.823 -0.043 0.000 0.656 73 V HN 0.652 nan 8.190 nan 0.000 0.451 74 A N -0.115 122.656 122.820 -0.082 0.000 2.070 74 A HA 0.007 4.327 4.320 0.000 0.000 0.220 74 A C 2.029 179.590 177.584 -0.037 0.000 1.159 74 A CA 1.549 53.556 52.037 -0.050 0.000 0.656 74 A CB -0.500 18.467 19.000 -0.055 0.000 0.800 74 A HN 0.599 nan 8.150 nan 0.000 0.453 75 A N -1.416 121.378 122.820 -0.044 0.000 2.359 75 A HA 0.442 4.762 4.320 0.000 0.000 0.240 75 A C 1.650 179.215 177.584 -0.030 0.000 1.306 75 A CA 0.948 52.967 52.037 -0.029 0.000 0.898 75 A CB -1.290 17.696 19.000 -0.023 0.000 0.956 75 A HN 1.800 nan 8.150 nan 0.000 0.497 76 G N -0.754 108.028 108.800 -0.030 0.000 2.179 76 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 76 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 76 G C -0.038 174.844 174.900 -0.031 0.000 0.977 76 G CA 0.368 45.454 45.100 -0.024 0.000 0.641 76 G HN 0.537 nan 8.290 nan 0.000 0.533 77 E N 1.035 121.205 120.200 -0.051 0.000 2.313 77 E HA 0.398 4.748 4.350 0.000 0.000 0.272 77 E C 0.680 177.251 176.600 -0.049 0.000 1.038 77 E CA -0.366 55.999 56.400 -0.058 0.000 0.863 77 E CB 0.893 30.537 29.700 -0.093 0.000 1.060 77 E HN 0.713 nan 8.360 nan 0.000 0.402 78 K N -0.377 120.002 120.400 -0.036 0.000 2.143 78 K HA 0.324 4.644 4.320 0.000 0.000 0.272 78 K C 0.012 176.601 176.600 -0.018 0.000 1.001 78 K CA -0.551 55.725 56.287 -0.018 0.000 0.915 78 K CB 1.212 33.704 32.500 -0.015 0.000 1.047 78 K HN 0.171 nan 8.250 nan 0.000 0.458 79 S N 4.449 120.156 115.700 0.012 0.000 2.416 79 S HA 0.256 4.726 4.470 0.000 0.000 0.302 79 S C -0.472 174.126 174.600 -0.004 0.000 1.120 79 S CA -0.708 57.505 58.200 0.022 0.000 1.067 79 S CB -0.440 62.815 63.200 0.092 0.000 1.057 79 S HN 0.512 nan 8.310 nan 0.000 0.518 80 I N 5.154 125.711 120.570 -0.022 0.000 2.548 80 I HA 0.379 4.549 4.170 0.000 0.000 0.287 80 I C -0.938 175.155 176.117 -0.041 0.000 1.103 80 I CA -0.763 60.518 61.300 -0.032 0.000 1.049 80 I CB 1.936 39.918 38.000 -0.030 0.000 1.232 80 I HN 0.513 nan 8.210 nan 0.000 0.429 81 L N 7.910 129.104 121.223 -0.049 0.000 2.276 81 L HA 0.547 4.887 4.340 0.000 0.000 0.286 81 L C 0.634 177.464 176.870 -0.066 0.000 1.061 81 L CA 0.358 55.159 54.840 -0.064 0.000 0.807 81 L CB 1.299 43.313 42.059 -0.075 0.000 1.177 81 L HN 0.817 nan 8.230 nan 0.000 0.429 82 T N -0.495 114.018 114.554 -0.069 0.000 2.876 82 T HA 0.350 4.700 4.350 0.000 0.000 0.277 82 T C 0.547 175.200 174.700 -0.078 0.000 0.997 82 T CA -0.505 61.561 62.100 -0.058 0.000 0.966 82 T CB 0.701 69.547 68.868 -0.037 0.000 1.312 82 T HN 0.516 nan 8.240 nan 0.000 0.598 83 D N 0.235 120.600 120.400 -0.058 0.000 2.347 83 D HA 0.098 4.738 4.640 0.000 0.000 0.215 83 D C 0.477 176.725 176.300 -0.087 0.000 0.976 83 D CA 0.431 54.391 54.000 -0.067 0.000 0.884 83 D CB -0.357 40.426 40.800 -0.027 0.000 0.915 83 D HN 0.520 nan 8.370 nan 0.000 0.526 84 N N 0.925 119.579 118.700 -0.077 0.000 2.530 84 N HA 0.119 4.860 4.740 0.000 0.000 0.277 84 N C -2.683 172.703 175.510 -0.207 0.000 1.168 84 N CA -1.525 51.486 53.050 -0.064 0.000 0.979 84 N CB 1.013 39.506 38.487 0.011 0.000 1.141 84 N HN -0.283 nan 8.380 nan 0.000 0.459 85 P HA 0.017 nan 4.420 nan 0.000 0.257 85 P C -1.134 175.914 177.300 -0.420 0.000 1.189 85 P CA 0.450 63.104 63.100 -0.743 0.000 0.780 85 P CB 0.101 31.136 31.700 -1.109 0.000 0.772 86 T N 3.959 118.208 114.554 -0.509 0.000 2.824 86 T HA 0.335 4.686 4.350 0.000 0.000 0.280 86 T C -0.688 173.903 174.700 -0.183 0.000 0.995 86 T CA -0.289 61.717 62.100 -0.158 0.000 1.009 86 T CB 0.539 69.310 68.868 -0.161 0.000 0.955 86 T HN 0.193 nan 8.240 nan 0.000 0.452 87 W N 2.945 124.279 121.300 0.057 0.000 2.349 87 W HA 0.587 5.247 4.660 0.000 0.000 0.309 87 W C -0.314 176.297 176.519 0.153 0.000 1.083 87 W CA -0.961 56.474 57.345 0.150 0.000 1.224 87 W CB 0.417 30.023 29.460 0.244 0.000 1.256 87 W HN 0.428 nan 8.180 nan 0.000 0.461 88 I N 5.673 126.390 120.570 0.245 0.000 2.371 88 I HA 0.238 4.408 4.170 0.000 0.000 0.282 88 I C -0.452 175.842 176.117 0.294 0.000 1.031 88 I CA -0.840 60.613 61.300 0.254 0.000 1.180 88 I CB 0.499 38.597 38.000 0.163 0.000 1.336 88 I HN 0.181 nan 8.210 nan 0.000 0.467 89 I N 5.707 126.469 120.570 0.320 0.000 2.385 89 I HA 0.265 4.435 4.170 0.000 0.000 0.294 89 I C -0.349 175.895 176.117 0.211 0.000 0.988 89 I CA 0.259 61.717 61.300 0.263 0.000 1.265 89 I CB 1.151 39.294 38.000 0.238 0.000 1.388 89 I HN 0.416 nan 8.210 nan 0.000 0.480 90 D N 8.342 128.866 120.400 0.207 0.000 2.421 90 D HA 0.372 5.012 4.640 0.000 0.000 0.254 90 D C -2.157 174.223 176.300 0.134 0.000 1.238 90 D CA -1.985 52.133 54.000 0.197 0.000 0.919 90 D CB 2.093 43.077 40.800 0.306 0.000 1.152 90 D HN 0.134 nan 8.370 nan 0.000 0.552 91 P HA 0.059 nan 4.420 nan 0.000 0.215 91 P C 0.033 177.370 177.300 0.062 0.000 1.157 91 P CA 0.957 64.084 63.100 0.046 0.000 0.863 91 P CB 0.446 32.142 31.700 -0.008 0.000 0.787 92 I N -0.872 119.729 120.570 0.052 0.000 2.468 92 I HA 0.225 4.395 4.170 0.000 0.000 0.284 92 I C -0.724 175.455 176.117 0.103 0.000 1.038 92 I CA -0.816 60.520 61.300 0.060 0.000 1.083 92 I CB 1.816 39.791 38.000 -0.042 0.000 1.223 92 I HN -0.226 nan 8.210 nan 0.000 0.443 93 D N 5.448 125.929 120.400 0.135 0.000 2.359 93 D HA 0.572 5.212 4.640 0.000 0.000 0.230 93 D C 0.532 176.917 176.300 0.143 0.000 1.118 93 D CA 0.266 54.352 54.000 0.143 0.000 0.844 93 D CB 1.016 41.897 40.800 0.136 0.000 1.059 93 D HN 0.795 nan 8.370 nan 0.000 0.493 94 G N 2.571 111.456 108.800 0.141 0.000 2.462 94 G HA2 -0.195 3.765 3.960 0.000 0.000 0.124 94 G HA3 -0.195 3.765 3.960 0.000 0.000 0.124 94 G C 1.021 176.043 174.900 0.202 0.000 1.062 94 G CA 0.016 45.216 45.100 0.166 0.000 0.764 94 G HN 0.498 nan 8.290 nan 0.000 0.485 95 T N 0.437 115.085 114.554 0.157 0.000 2.622 95 T HA -0.134 4.216 4.350 0.000 0.000 0.266 95 T C 2.709 177.540 174.700 0.218 0.000 1.047 95 T CA 2.506 64.699 62.100 0.155 0.000 1.159 95 T CB -0.236 68.687 68.868 0.092 0.000 0.863 95 T HN 0.465 nan 8.240 nan 0.000 0.422 96 T N 2.268 116.932 114.554 0.182 0.000 2.803 96 T HA -0.110 4.241 4.350 0.000 0.000 0.269 96 T C 1.989 176.879 174.700 0.318 0.000 1.052 96 T CA 1.048 63.282 62.100 0.223 0.000 1.136 96 T CB -0.385 68.566 68.868 0.140 0.000 0.864 96 T HN 0.271 nan 8.240 nan 0.000 0.467 97 N N 0.807 119.665 118.700 0.263 0.000 2.084 97 N HA -0.017 4.723 4.740 0.000 0.000 0.190 97 N C 1.432 177.141 175.510 0.331 0.000 1.030 97 N CA 0.795 54.043 53.050 0.330 0.000 0.849 97 N CB -0.700 37.997 38.487 0.349 0.000 1.012 97 N HN 0.361 nan 8.380 nan 0.000 0.423 98 F N 1.595 121.640 119.950 0.159 0.000 2.063 98 F HA -0.260 4.267 4.527 0.000 0.000 0.298 98 F C 2.211 178.056 175.800 0.075 0.000 1.109 98 F CA 1.323 59.386 58.000 0.104 0.000 1.212 98 F CB -0.507 38.539 39.000 0.077 0.000 0.973 98 F HN -0.175 nan 8.300 nan 0.000 0.480 99 V N 0.090 120.181 119.914 0.295 0.000 2.287 99 V HA -0.355 3.765 4.120 0.000 0.000 0.248 99 V C 2.292 178.304 176.094 -0.138 0.000 1.053 99 V CA 2.376 64.719 62.300 0.071 0.000 1.027 99 V CB -0.870 30.980 31.823 0.045 0.000 0.646 99 V HN 0.448 nan 8.190 nan 0.000 0.447 100 H N -0.399 118.727 119.070 0.094 0.000 2.555 100 H HA 0.147 4.703 4.556 0.000 0.000 0.269 100 H C 1.306 176.674 175.328 0.067 0.000 0.988 100 H CA 0.414 56.516 56.048 0.090 0.000 1.178 100 H CB 0.015 29.860 29.762 0.139 0.000 1.373 100 H HN 0.386 nan 8.280 nan 0.000 0.588 101 R N -1.024 119.526 120.500 0.084 0.000 3.875 101 R HA -0.198 4.142 4.340 0.000 0.000 0.321 101 R C -0.374 175.972 176.300 0.076 0.000 1.196 101 R CA 0.243 56.344 56.100 0.002 0.000 0.868 101 R CB -2.343 27.930 30.300 -0.045 0.000 1.333 101 R HN 0.120 nan 8.270 nan 0.000 0.522 102 F N 3.212 123.211 119.950 0.082 0.000 2.541 102 F HA 0.135 4.662 4.527 0.000 0.000 0.378 102 F C -0.987 174.865 175.800 0.086 0.000 1.068 102 F CA -2.045 56.012 58.000 0.094 0.000 1.199 102 F CB 0.732 39.805 39.000 0.121 0.000 1.091 102 F HN -0.104 nan 8.300 nan 0.000 0.555 103 P HA -0.104 nan 4.420 nan 0.000 0.288 103 P C -0.891 176.233 177.300 -0.293 0.000 1.448 103 P CA 0.910 63.811 63.100 -0.331 0.000 0.764 103 P CB -0.697 30.683 31.700 -0.534 0.000 1.472 104 F N 0.709 120.706 119.950 0.078 0.000 2.716 104 F HA 0.247 4.774 4.527 0.000 0.000 0.354 104 F C 0.265 176.135 175.800 0.117 0.000 1.168 104 F CA -1.025 57.028 58.000 0.087 0.000 1.045 104 F CB 1.901 40.980 39.000 0.133 0.000 1.311 104 F HN -0.257 nan 8.300 nan 0.000 0.477 105 V N 0.384 120.425 119.914 0.212 0.000 2.876 105 V HA 1.023 5.144 4.120 0.000 0.000 0.312 105 V C -0.818 175.361 176.094 0.142 0.000 1.085 105 V CA -1.022 61.402 62.300 0.206 0.000 0.945 105 V CB 1.497 33.469 31.823 0.248 0.000 1.017 105 V HN 0.777 nan 8.190 nan 0.000 0.428 106 A N 2.776 125.683 122.820 0.146 0.000 2.401 106 A HA 0.901 5.221 4.320 0.000 0.000 0.310 106 A C -0.809 176.869 177.584 0.156 0.000 1.075 106 A CA -0.768 51.347 52.037 0.130 0.000 0.746 106 A CB 2.030 21.104 19.000 0.124 0.000 1.277 106 A HN 1.282 nan 8.150 nan 0.000 0.425 107 V N 1.297 121.329 119.914 0.197 0.000 2.481 107 V HA 0.654 4.774 4.120 0.000 0.000 0.286 107 V C 0.437 176.654 176.094 0.205 0.000 1.042 107 V CA -0.154 62.267 62.300 0.201 0.000 0.928 107 V CB 1.585 33.547 31.823 0.230 0.000 0.986 107 V HN 0.918 nan 8.190 nan 0.000 0.462 108 S N 5.145 120.958 115.700 0.188 0.000 2.526 108 S HA 0.818 5.288 4.470 0.000 0.000 0.293 108 S C -1.056 173.670 174.600 0.210 0.000 1.092 108 S CA -0.527 57.788 58.200 0.192 0.000 0.980 108 S CB 0.969 64.275 63.200 0.178 0.000 1.048 108 S HN 0.547 nan 8.310 nan 0.000 0.483 109 I N 3.091 123.792 120.570 0.219 0.000 2.586 109 I HA 0.473 4.643 4.170 0.000 0.000 0.288 109 I C 0.120 176.355 176.117 0.196 0.000 1.147 109 I CA -0.607 60.846 61.300 0.256 0.000 1.047 109 I CB 2.122 40.316 38.000 0.324 0.000 1.244 109 I HN 0.745 nan 8.210 nan 0.000 0.429 110 G N 5.008 113.883 108.800 0.124 0.000 2.495 110 G HA2 0.701 4.661 3.960 0.000 0.000 0.318 110 G HA3 0.701 4.661 3.960 0.000 0.000 0.318 110 G C -1.901 172.880 174.900 -0.198 0.000 1.257 110 G CA -0.457 44.639 45.100 -0.007 0.000 0.962 110 G HN 0.386 nan 8.290 nan 0.000 0.483 111 F N 2.204 121.725 119.950 -0.715 0.000 2.539 111 F HA 0.742 5.269 4.527 0.000 0.000 0.318 111 F C -0.193 175.111 175.800 -0.826 0.000 1.135 111 F CA -0.981 56.369 58.000 -1.082 0.000 0.915 111 F CB 1.914 39.644 39.000 -2.117 0.000 1.176 111 F HN 0.698 nan 8.300 nan 0.000 0.440 112 A N 5.664 127.817 122.820 -1.111 0.000 2.342 112 A HA 0.790 5.111 4.320 0.000 0.000 0.323 112 A C -1.331 175.647 177.584 -1.010 0.000 1.125 112 A CA -0.391 51.135 52.037 -0.853 0.000 0.785 112 A CB 1.291 20.010 19.000 -0.468 0.000 1.221 112 A HN 1.349 nan 8.150 nan 0.000 0.463 113 V N 0.013 119.476 119.914 -0.751 0.000 2.680 113 V HA 0.606 4.726 4.120 0.000 0.000 0.309 113 V C -0.017 175.919 176.094 -0.265 0.000 1.052 113 V CA -0.708 61.267 62.300 -0.542 0.000 0.908 113 V CB 0.859 32.393 31.823 -0.481 0.000 1.001 113 V HN 1.048 nan 8.190 nan 0.000 0.431 114 N N 2.431 121.027 118.700 -0.174 0.000 2.727 114 N HA -0.233 4.507 4.740 0.000 0.000 0.249 114 N C 0.296 175.744 175.510 -0.103 0.000 1.048 114 N CA 0.676 53.670 53.050 -0.094 0.000 0.714 114 N CB -1.154 37.310 38.487 -0.037 0.000 0.959 114 N HN 1.016 nan 8.380 nan 0.000 0.544 115 K N -3.105 117.209 120.400 -0.144 0.000 3.349 115 K HA -0.247 4.073 4.320 0.000 0.000 0.310 115 K C -0.637 175.893 176.600 -0.117 0.000 1.267 115 K CA 1.212 57.422 56.287 -0.128 0.000 0.920 115 K CB -0.496 31.953 32.500 -0.086 0.000 1.240 115 K HN 0.310 nan 8.250 nan 0.000 0.453 116 K N 0.908 121.226 120.400 -0.135 0.000 2.270 116 K HA 0.347 4.668 4.320 0.000 0.000 0.255 116 K C 0.162 176.666 176.600 -0.161 0.000 0.936 116 K CA -0.855 55.371 56.287 -0.102 0.000 0.809 116 K CB 1.266 33.729 32.500 -0.061 0.000 1.131 116 K HN -0.053 nan 8.250 nan 0.000 0.427 117 I N 2.692 123.186 120.570 -0.126 0.000 2.618 117 I HA -0.046 4.124 4.170 0.000 0.000 0.284 117 I C 1.455 177.485 176.117 -0.144 0.000 1.146 117 I CA 0.520 61.716 61.300 -0.172 0.000 1.425 117 I CB 0.759 38.708 38.000 -0.084 0.000 1.383 117 I HN 0.683 nan 8.210 nan 0.000 0.562 118 E N 5.602 125.672 120.200 -0.217 0.000 2.244 118 E HA 0.119 4.469 4.350 0.000 0.000 0.196 118 E C -0.482 176.175 176.600 0.095 0.000 0.939 118 E CA 0.728 57.090 56.400 -0.063 0.000 0.884 118 E CB 0.417 30.069 29.700 -0.080 0.000 0.850 118 E HN 0.484 nan 8.360 nan 0.000 0.481 119 F N -2.688 117.290 119.950 0.047 0.000 2.662 119 F HA 0.835 5.362 4.527 0.000 0.000 0.312 119 F C -0.082 175.732 175.800 0.024 0.000 1.113 119 F CA -1.165 56.856 58.000 0.036 0.000 0.951 119 F CB 1.076 40.082 39.000 0.011 0.000 1.344 119 F HN -0.137 nan 8.300 nan 0.000 0.462 120 G N 0.282 109.274 108.800 0.319 0.000 2.667 120 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 120 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 120 G C -2.479 172.581 174.900 0.268 0.000 1.377 120 G CA -1.168 44.067 45.100 0.224 0.000 0.964 120 G HN 0.775 nan 8.290 nan 0.000 0.493 121 V N 1.415 121.477 119.914 0.248 0.000 2.569 121 V HA 0.519 4.639 4.120 0.000 0.000 0.301 121 V C -0.657 175.575 176.094 0.229 0.000 1.044 121 V CA -0.604 61.833 62.300 0.229 0.000 0.874 121 V CB 1.825 33.772 31.823 0.206 0.000 1.002 121 V HN 0.642 nan 8.190 nan 0.000 0.424 122 V N 5.516 125.586 119.914 0.261 0.000 2.444 122 V HA 0.463 4.583 4.120 0.000 0.000 0.294 122 V C -1.245 175.084 176.094 0.391 0.000 1.022 122 V CA -0.785 61.674 62.300 0.266 0.000 0.850 122 V CB 1.815 33.736 31.823 0.163 0.000 0.992 122 V HN 0.764 nan 8.190 nan 0.000 0.426 123 Y N 3.388 123.799 120.300 0.186 0.000 2.328 123 Y HA 0.526 5.076 4.550 0.000 0.000 0.333 123 Y C 0.401 176.402 175.900 0.168 0.000 0.958 123 Y CA -0.577 57.628 58.100 0.175 0.000 1.167 123 Y CB 2.054 40.585 38.460 0.119 0.000 1.151 123 Y HN 0.558 nan 8.280 nan 0.000 0.470 124 S N 6.101 121.681 115.700 -0.200 0.000 2.681 124 S HA 0.177 4.647 4.470 0.000 0.000 0.313 124 S C 0.978 175.264 174.600 -0.524 0.000 1.137 124 S CA -0.588 57.498 58.200 -0.190 0.000 1.045 124 S CB -0.916 62.321 63.200 0.061 0.000 1.208 124 S HN 0.991 nan 8.310 nan 0.000 0.523 125 C N 3.583 122.586 119.300 -0.494 0.000 2.328 125 C HA -0.162 4.298 4.460 0.000 0.000 0.276 125 C C 2.542 177.373 174.990 -0.264 0.000 1.173 125 C CA 1.219 59.995 59.018 -0.404 0.000 1.774 125 C CB -1.502 26.183 27.740 -0.091 0.000 2.009 125 C HN 0.773 nan 8.230 nan 0.000 0.436 126 V N 0.890 120.691 119.914 -0.188 0.000 2.490 126 V HA -0.198 3.923 4.120 0.000 0.000 0.250 126 V C 2.224 178.189 176.094 -0.215 0.000 1.061 126 V CA 2.060 64.253 62.300 -0.179 0.000 1.064 126 V CB -0.896 30.815 31.823 -0.186 0.000 0.670 126 V HN 0.628 nan 8.190 nan 0.000 0.461 127 E N 0.227 120.273 120.200 -0.257 0.000 2.285 127 E HA 0.135 4.486 4.350 0.000 0.000 0.194 127 E C 1.673 178.184 176.600 -0.148 0.000 0.997 127 E CA 0.569 56.837 56.400 -0.220 0.000 0.845 127 E CB -0.052 29.525 29.700 -0.206 0.000 0.782 127 E HN 0.669 nan 8.360 nan 0.000 0.491 128 G N 2.046 110.742 108.800 -0.174 0.000 2.198 128 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 128 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 128 G C -0.202 174.689 174.900 -0.015 0.000 1.042 128 G CA 0.268 45.329 45.100 -0.065 0.000 0.791 128 G HN 0.103 nan 8.290 nan 0.000 0.502 129 K N -0.761 119.580 120.400 -0.099 0.000 2.244 129 K HA 0.659 4.979 4.320 0.000 0.000 0.260 129 K C -0.292 176.368 176.600 0.101 0.000 0.951 129 K CA -1.046 55.214 56.287 -0.046 0.000 0.826 129 K CB 1.543 33.974 32.500 -0.116 0.000 1.108 129 K HN 0.121 nan 8.250 nan 0.000 0.433 130 M N 4.020 123.684 119.600 0.108 0.000 2.043 130 M HA 0.295 4.775 4.480 0.000 0.000 0.322 130 M C -1.903 174.429 176.300 0.053 0.000 0.962 130 M CA -0.397 55.055 55.300 0.253 0.000 0.927 130 M CB 0.444 33.148 32.600 0.173 0.000 1.466 130 M HN 0.397 nan 8.290 nan 0.000 0.412 131 Y N 2.859 123.268 120.300 0.182 0.000 2.326 131 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 131 Y C 0.762 176.752 175.900 0.150 0.000 1.023 131 Y CA -0.283 57.906 58.100 0.148 0.000 1.143 131 Y CB 1.229 39.758 38.460 0.115 0.000 1.183 131 Y HN 0.718 nan 8.280 nan 0.000 0.485 132 T N -0.101 114.633 114.554 0.300 0.000 2.901 132 T HA 0.977 5.327 4.350 0.000 0.000 0.293 132 T C -0.877 173.982 174.700 0.265 0.000 1.084 132 T CA -0.876 61.372 62.100 0.247 0.000 1.008 132 T CB 2.079 71.050 68.868 0.171 0.000 1.170 132 T HN 0.903 nan 8.240 nan 0.000 0.509 133 A N 0.918 123.876 122.820 0.231 0.000 2.605 133 A HA 0.862 5.183 4.320 0.000 0.000 0.294 133 A C -1.026 176.689 177.584 0.217 0.000 1.062 133 A CA -1.071 51.092 52.037 0.211 0.000 0.682 133 A CB 1.733 20.817 19.000 0.141 0.000 1.278 133 A HN 1.172 nan 8.150 nan 0.000 0.410 134 R N 0.614 121.237 120.500 0.205 0.000 2.604 134 R HA 0.596 4.936 4.340 0.000 0.000 0.281 134 R C -0.850 175.550 176.300 0.167 0.000 1.020 134 R CA -0.671 55.558 56.100 0.215 0.000 0.899 134 R CB 1.323 31.740 30.300 0.196 0.000 1.205 134 R HN 0.616 nan 8.270 nan 0.000 0.450 135 K N 2.672 123.167 120.400 0.158 0.000 2.437 135 K HA 0.153 4.473 4.320 0.000 0.000 0.277 135 K C 0.803 177.471 176.600 0.113 0.000 1.073 135 K CA 1.868 58.224 56.287 0.115 0.000 1.105 135 K CB -0.147 32.417 32.500 0.106 0.000 0.881 135 K HN 0.784 nan 8.250 nan 0.000 0.475 136 G N 4.549 113.403 108.800 0.089 0.000 2.268 136 G HA2 -0.258 3.703 3.960 0.000 0.000 0.240 136 G HA3 -0.258 3.703 3.960 0.000 0.000 0.240 136 G C 0.470 175.426 174.900 0.093 0.000 1.010 136 G CA 0.347 45.496 45.100 0.082 0.000 0.618 136 G HN 0.563 nan 8.290 nan 0.000 0.516 137 K N 1.387 121.861 120.400 0.122 0.000 2.397 137 K HA 0.500 4.820 4.320 0.000 0.000 0.202 137 K C 1.200 177.917 176.600 0.194 0.000 1.022 137 K CA 0.595 56.974 56.287 0.154 0.000 1.141 137 K CB 0.332 32.932 32.500 0.167 0.000 0.857 137 K HN 1.805 nan 8.250 nan 0.000 0.514 138 G N 1.127 109.984 108.800 0.095 0.000 2.781 138 G HA2 -0.063 3.898 3.960 0.000 0.000 0.683 138 G HA3 -0.063 3.898 3.960 0.000 0.000 0.683 138 G C -0.811 174.002 174.900 -0.145 0.000 1.390 138 G CA -0.546 44.518 45.100 -0.059 0.000 0.850 138 G HN 0.404 nan 8.290 nan 0.000 0.557 139 A N -0.087 122.483 122.820 -0.418 0.000 2.324 139 A HA 0.961 5.281 4.320 0.000 0.000 0.330 139 A C -0.717 176.457 177.584 -0.682 0.000 1.165 139 A CA -0.381 51.473 52.037 -0.304 0.000 0.813 139 A CB 0.851 19.779 19.000 -0.119 0.000 1.197 139 A HN 1.460 nan 8.150 nan 0.000 0.484 140 F N 0.378 120.381 119.950 0.089 0.000 2.581 140 F HA 0.492 5.019 4.527 0.000 0.000 0.311 140 F C -0.068 175.750 175.800 0.029 0.000 1.113 140 F CA -0.742 57.290 58.000 0.054 0.000 0.935 140 F CB 1.798 40.814 39.000 0.026 0.000 1.232 140 F HN 0.639 nan 8.300 nan 0.000 0.445 141 C N 3.587 122.950 119.300 0.106 0.000 2.281 141 C HA 0.464 4.924 4.460 0.000 0.000 0.325 141 C C 0.357 175.307 174.990 -0.067 0.000 1.282 141 C CA -0.548 58.366 59.018 -0.173 0.000 1.640 141 C CB -1.260 26.262 27.740 -0.363 0.000 2.288 141 C HN 0.994 nan 8.230 nan 0.000 0.507 142 N N 4.202 122.858 118.700 -0.074 0.000 2.705 142 N HA -0.197 4.543 4.740 0.000 0.000 0.255 142 N C 0.990 176.505 175.510 0.008 0.000 1.008 142 N CA 0.881 53.913 53.050 -0.030 0.000 0.742 142 N CB -0.820 37.637 38.487 -0.050 0.000 0.906 142 N HN 1.524 nan 8.380 nan 0.000 0.541 143 G N -0.347 108.472 108.800 0.033 0.000 2.212 143 G HA2 -0.392 3.568 3.960 0.000 0.000 0.266 143 G HA3 -0.392 3.568 3.960 0.000 0.000 0.266 143 G C -0.051 174.937 174.900 0.147 0.000 0.978 143 G CA 0.986 46.088 45.100 0.004 0.000 0.632 143 G HN 0.765 nan 8.290 nan 0.000 0.537 144 Q N 0.095 120.009 119.800 0.190 0.000 2.256 144 Q HA 0.694 5.034 4.340 0.000 0.000 0.257 144 Q C 0.061 176.214 176.000 0.255 0.000 0.936 144 Q CA -0.862 55.064 55.803 0.204 0.000 0.903 144 Q CB 1.478 30.271 28.738 0.092 0.000 1.263 144 Q HN 0.274 nan 8.270 nan 0.000 0.440 145 K N 3.433 123.957 120.400 0.207 0.000 2.382 145 K HA 0.227 4.548 4.320 0.000 0.000 0.275 145 K C -0.963 175.579 176.600 -0.096 0.000 1.009 145 K CA -0.252 55.967 56.287 -0.114 0.000 0.970 145 K CB 0.493 32.932 32.500 -0.102 0.000 0.934 145 K HN 0.667 nan 8.250 nan 0.000 0.479 146 L N 3.719 124.843 121.223 -0.165 0.000 2.325 146 L HA 0.418 4.758 4.340 0.000 0.000 0.278 146 L C -0.349 176.479 176.870 -0.071 0.000 1.023 146 L CA -0.717 54.089 54.840 -0.057 0.000 0.811 146 L CB 1.653 43.712 42.059 0.001 0.000 1.249 146 L HN 0.700 nan 8.230 nan 0.000 0.431 147 Q N 2.002 121.785 119.800 -0.028 0.000 2.289 147 Q HA 0.494 4.835 4.340 0.000 0.000 0.270 147 Q C -0.970 175.026 176.000 -0.006 0.000 1.038 147 Q CA -0.735 55.052 55.803 -0.026 0.000 0.812 147 Q CB 2.841 31.565 28.738 -0.022 0.000 1.300 147 Q HN 0.544 nan 8.270 nan 0.000 0.427 148 V N 0.977 120.886 119.914 -0.009 0.000 3.546 148 V HA 0.553 4.673 4.120 0.000 0.000 0.296 148 V C 0.502 176.599 176.094 0.005 0.000 1.082 148 V CA 0.083 62.383 62.300 -0.001 0.000 1.086 148 V CB 1.032 32.852 31.823 -0.006 0.000 1.174 148 V HN 0.897 nan 8.190 nan 0.000 0.464 149 S N 0.393 116.100 115.700 0.010 0.000 2.641 149 S HA 0.275 4.745 4.470 0.000 0.000 0.261 149 S C 0.429 175.033 174.600 0.008 0.000 1.257 149 S CA 0.084 58.292 58.200 0.013 0.000 0.983 149 S CB 0.960 64.173 63.200 0.021 0.000 0.990 149 S HN 0.801 nan 8.310 nan 0.000 0.572 150 Q N -0.730 119.075 119.800 0.008 0.000 2.247 150 Q HA 0.218 4.558 4.340 0.000 0.000 0.211 150 Q C -0.315 175.685 176.000 0.001 0.000 0.861 150 Q CA -0.210 55.596 55.803 0.004 0.000 0.949 150 Q CB 0.312 29.052 28.738 0.004 0.000 1.115 150 Q HN 0.689 nan 8.270 nan 0.000 0.507 151 Q N 1.761 121.563 119.800 0.003 0.000 2.239 151 Q HA -0.100 4.240 4.340 0.000 0.000 0.286 151 Q C 0.011 176.003 176.000 -0.013 0.000 1.102 151 Q CA 0.986 56.786 55.803 -0.005 0.000 0.936 151 Q CB 0.450 29.188 28.738 -0.001 0.000 1.127 151 Q HN 0.222 nan 8.270 nan 0.000 0.380 152 E N 2.345 122.534 120.200 -0.019 0.000 2.489 152 E HA 0.036 4.386 4.350 0.000 0.000 0.204 152 E C -0.544 176.036 176.600 -0.034 0.000 1.006 152 E CA -0.053 56.333 56.400 -0.023 0.000 0.936 152 E CB 0.566 30.255 29.700 -0.019 0.000 1.002 152 E HN 0.526 nan 8.360 nan 0.000 0.488 153 D N 1.204 121.577 120.400 -0.044 0.000 2.316 153 D HA 0.035 4.676 4.640 0.000 0.000 0.245 153 D C 0.663 176.914 176.300 -0.082 0.000 1.171 153 D CA -0.269 53.694 54.000 -0.062 0.000 0.856 153 D CB 1.148 41.905 40.800 -0.071 0.000 1.090 153 D HN -0.053 nan 8.370 nan 0.000 0.476 154 I N 3.441 123.966 120.570 -0.075 0.000 2.567 154 I HA -0.198 3.972 4.170 0.000 0.000 0.257 154 I C 1.917 177.964 176.117 -0.115 0.000 1.184 154 I CA 1.544 62.797 61.300 -0.079 0.000 1.451 154 I CB -0.124 37.836 38.000 -0.067 0.000 1.089 154 I HN 0.531 nan 8.210 nan 0.000 0.441 155 T N -3.472 110.997 114.554 -0.141 0.000 3.113 155 T HA 0.054 4.404 4.350 0.000 0.000 0.256 155 T C 1.419 175.899 174.700 -0.367 0.000 1.131 155 T CA 0.483 62.472 62.100 -0.185 0.000 1.074 155 T CB -0.268 68.517 68.868 -0.138 0.000 0.944 155 T HN 0.326 nan 8.240 nan 0.000 0.516 156 K N 1.580 121.728 120.400 -0.421 0.000 2.506 156 K HA 0.239 4.559 4.320 0.000 0.000 0.204 156 K C 0.213 176.541 176.600 -0.452 0.000 1.045 156 K CA -0.243 55.551 56.287 -0.822 0.000 1.074 156 K CB 0.984 33.237 32.500 -0.412 0.000 0.842 156 K HN 0.429 nan 8.250 nan 0.000 0.514 157 S N 0.456 116.030 115.700 -0.210 0.000 2.617 157 S HA 0.506 4.976 4.470 0.000 0.000 0.283 157 S C -0.511 174.140 174.600 0.084 0.000 1.189 157 S CA -0.937 57.249 58.200 -0.023 0.000 1.036 157 S CB 1.396 64.580 63.200 -0.026 0.000 1.014 157 S HN 0.156 nan 8.310 nan 0.000 0.522 158 L N 2.949 124.249 121.223 0.128 0.000 2.313 158 L HA 0.662 5.002 4.340 0.000 0.000 0.283 158 L C -1.333 175.607 176.870 0.116 0.000 1.013 158 L CA -0.643 54.286 54.840 0.148 0.000 0.816 158 L CB 1.043 43.185 42.059 0.140 0.000 1.236 158 L HN 0.821 nan 8.230 nan 0.000 0.419 159 L N 5.498 126.801 121.223 0.132 0.000 2.330 159 L HA 0.808 5.148 4.340 0.000 0.000 0.271 159 L C -0.658 176.289 176.870 0.128 0.000 1.013 159 L CA -1.227 53.699 54.840 0.145 0.000 0.816 159 L CB 1.946 44.120 42.059 0.193 0.000 1.287 159 L HN 0.474 nan 8.230 nan 0.000 0.435 160 V N -1.475 118.520 119.914 0.133 0.000 2.680 160 V HA 0.919 5.039 4.120 0.000 0.000 0.309 160 V C -0.390 175.762 176.094 0.098 0.000 1.052 160 V CA -0.316 62.041 62.300 0.095 0.000 0.908 160 V CB 1.608 33.471 31.823 0.067 0.000 1.001 160 V HN 0.887 nan 8.190 nan 0.000 0.431 161 T N 1.213 115.758 114.554 -0.015 0.000 2.693 161 T HA 0.520 4.870 4.350 0.000 0.000 0.304 161 T C -1.804 172.819 174.700 -0.129 0.000 1.471 161 T CA -0.405 61.576 62.100 -0.197 0.000 0.993 161 T CB 2.308 70.810 68.868 -0.611 0.000 1.554 161 T HN 0.908 nan 8.240 nan 0.000 0.496 162 E N 0.936 121.035 120.200 -0.168 0.000 2.320 162 E HA 0.467 4.817 4.350 0.000 0.000 0.264 162 E C 0.135 176.654 176.600 -0.135 0.000 0.923 162 E CA -0.627 55.702 56.400 -0.118 0.000 0.796 162 E CB 1.874 31.532 29.700 -0.070 0.000 1.262 162 E HN 0.437 nan 8.360 nan 0.000 0.428 163 L N 0.644 121.804 121.223 -0.104 0.000 2.554 163 L HA 0.189 4.529 4.340 0.000 0.000 0.226 163 L C 1.015 177.843 176.870 -0.070 0.000 1.137 163 L CA 1.107 55.896 54.840 -0.086 0.000 0.863 163 L CB -0.374 41.639 42.059 -0.077 0.000 0.985 163 L HN 0.813 nan 8.230 nan 0.000 0.451 164 G N -1.153 107.606 108.800 -0.068 0.000 2.603 164 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 164 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 164 G C 0.225 175.104 174.900 -0.034 0.000 1.286 164 G CA -0.228 44.840 45.100 -0.053 0.000 0.871 164 G HN 0.165 nan 8.290 nan 0.000 0.568 165 S N -1.750 113.938 115.700 -0.020 0.000 2.593 165 S HA 0.613 5.083 4.470 0.000 0.000 0.236 165 S C 0.721 175.322 174.600 0.001 0.000 0.991 165 S CA 0.972 59.172 58.200 -0.001 0.000 0.963 165 S CB 0.577 63.789 63.200 0.019 0.000 0.865 165 S HN 2.094 nan 8.310 nan 0.000 0.488 166 S N 1.189 116.883 115.700 -0.009 0.000 2.454 166 S HA 0.564 5.034 4.470 0.000 0.000 0.306 166 S C 0.356 174.952 174.600 -0.008 0.000 1.100 166 S CA -0.800 57.398 58.200 -0.004 0.000 1.087 166 S CB 0.920 64.115 63.200 -0.008 0.000 1.019 166 S HN 0.239 nan 8.310 nan 0.000 0.480 167 R N 2.663 123.161 120.500 -0.003 0.000 2.427 167 R HA 0.192 4.532 4.340 0.000 0.000 0.262 167 R C -0.066 176.231 176.300 -0.004 0.000 0.943 167 R CA -0.078 56.019 56.100 -0.005 0.000 1.081 167 R CB -0.480 29.820 30.300 -0.001 0.000 1.166 167 R HN 0.590 nan 8.270 nan 0.000 0.534 168 T N 3.638 118.190 114.554 -0.003 0.000 2.769 168 T HA 0.095 4.445 4.350 0.000 0.000 0.293 168 T C -1.613 173.084 174.700 -0.005 0.000 0.931 168 T CA -1.101 60.997 62.100 -0.003 0.000 1.139 168 T CB 1.413 70.279 68.868 -0.002 0.000 0.881 168 T HN 0.014 nan 8.240 nan 0.000 0.532 169 P HA -0.097 nan 4.420 nan 0.000 0.218 169 P C 1.338 178.635 177.300 -0.006 0.000 1.149 169 P CA 0.717 63.814 63.100 -0.006 0.000 0.817 169 P CB 0.306 32.004 31.700 -0.004 0.000 0.785 170 E N -0.623 119.574 120.200 -0.005 0.000 2.110 170 E HA -0.144 4.206 4.350 0.000 0.000 0.193 170 E C 1.535 178.131 176.600 -0.007 0.000 0.988 170 E CA 1.770 58.166 56.400 -0.005 0.000 0.804 170 E CB -0.533 29.164 29.700 -0.005 0.000 0.745 170 E HN 0.106 nan 8.360 nan 0.000 0.458 171 T N 0.069 114.618 114.554 -0.008 0.000 2.698 171 T HA -0.097 4.253 4.350 0.000 0.000 0.260 171 T C 1.936 176.629 174.700 -0.011 0.000 1.044 171 T CA 1.351 63.445 62.100 -0.010 0.000 1.149 171 T CB -0.305 68.555 68.868 -0.012 0.000 0.864 171 T HN 0.035 nan 8.240 nan 0.000 0.419 172 V N 1.495 121.402 119.914 -0.012 0.000 2.324 172 V HA -0.231 3.889 4.120 0.000 0.000 0.250 172 V C 2.569 178.657 176.094 -0.011 0.000 1.060 172 V CA 1.818 64.109 62.300 -0.015 0.000 1.042 172 V CB -0.645 31.169 31.823 -0.015 0.000 0.650 172 V HN 0.280 nan 8.190 nan 0.000 0.450 173 R N -0.981 119.514 120.500 -0.008 0.000 2.115 173 R HA -0.013 4.327 4.340 0.000 0.000 0.230 173 R C 2.299 178.598 176.300 -0.002 0.000 1.111 173 R CA 1.422 57.519 56.100 -0.005 0.000 0.976 173 R CB -0.224 30.073 30.300 -0.004 0.000 0.870 173 R HN 0.462 nan 8.270 nan 0.000 0.445 174 M N -0.979 118.621 119.600 -0.001 0.000 2.236 174 M HA -0.115 4.365 4.480 0.000 0.000 0.266 174 M C 1.952 178.260 176.300 0.013 0.000 1.070 174 M CA 1.014 56.316 55.300 0.004 0.000 1.137 174 M CB 0.202 32.802 32.600 0.001 0.000 1.378 174 M HN 0.007 nan 8.290 nan 0.000 0.426 175 V N 0.941 120.860 119.914 0.008 0.000 2.287 175 V HA -0.281 3.839 4.120 0.000 0.000 0.248 175 V C 2.212 178.318 176.094 0.020 0.000 1.053 175 V CA 1.718 64.026 62.300 0.013 0.000 1.027 175 V CB -0.607 31.207 31.823 -0.015 0.000 0.646 175 V HN 0.471 nan 8.190 nan 0.000 0.447 176 L N -0.487 120.738 121.223 0.004 0.000 2.217 176 L HA -0.104 4.236 4.340 0.000 0.000 0.211 176 L C 2.648 179.527 176.870 0.015 0.000 1.107 176 L CA 1.450 56.291 54.840 0.001 0.000 0.783 176 L CB -0.562 41.490 42.059 -0.012 0.000 0.919 176 L HN 0.361 nan 8.230 nan 0.000 0.442 177 S N 0.247 115.957 115.700 0.016 0.000 2.368 177 S HA -0.140 4.330 4.470 0.000 0.000 0.224 177 S C 1.822 176.436 174.600 0.024 0.000 1.029 177 S CA 1.345 59.555 58.200 0.017 0.000 0.988 177 S CB -0.108 63.098 63.200 0.009 0.000 0.838 177 S HN 0.440 nan 8.310 nan 0.000 0.462 178 N N 1.008 119.728 118.700 0.033 0.000 2.188 178 N HA 0.017 4.757 4.740 0.000 0.000 0.184 178 N C 1.770 177.316 175.510 0.059 0.000 1.018 178 N CA 1.073 54.142 53.050 0.031 0.000 0.858 178 N CB -0.454 38.069 38.487 0.060 0.000 0.989 178 N HN 0.445 nan 8.380 nan 0.000 0.426 179 M N 0.873 120.535 119.600 0.103 0.000 2.108 179 M HA -0.176 4.304 4.480 0.000 0.000 0.261 179 M C 2.103 178.470 176.300 0.111 0.000 1.066 179 M CA 1.403 56.775 55.300 0.119 0.000 1.107 179 M CB -0.177 32.459 32.600 0.061 0.000 1.356 179 M HN 0.193 nan 8.290 nan 0.000 0.406 180 E N 0.505 120.753 120.200 0.081 0.000 2.058 180 E HA -0.254 4.096 4.350 0.000 0.000 0.194 180 E C 1.761 178.429 176.600 0.113 0.000 0.997 180 E CA 1.631 58.096 56.400 0.109 0.000 0.801 180 E CB 0.079 29.817 29.700 0.064 0.000 0.746 180 E HN 0.474 nan 8.360 nan 0.000 0.450 181 K N 0.122 120.557 120.400 0.057 0.000 2.057 181 K HA -0.123 4.197 4.320 0.000 0.000 0.207 181 K C 2.320 178.931 176.600 0.019 0.000 1.049 181 K CA 1.240 57.541 56.287 0.023 0.000 0.931 181 K CB -0.120 32.374 32.500 -0.010 0.000 0.714 181 K HN 0.217 nan 8.250 nan 0.000 0.440 182 L N -0.292 120.948 121.223 0.028 0.000 2.072 182 L HA -0.119 4.221 4.340 0.000 0.000 0.205 182 L C 2.370 179.296 176.870 0.094 0.000 1.079 182 L CA 0.762 55.614 54.840 0.020 0.000 0.752 182 L CB -0.347 41.708 42.059 -0.006 0.000 0.906 182 L HN 0.069 nan 8.230 nan 0.000 0.436 183 F N 0.427 120.377 119.950 0.000 0.000 2.134 183 F HA -0.245 4.283 4.527 0.000 0.000 0.299 183 F C 2.384 178.186 175.800 0.004 0.000 1.097 183 F CA 1.164 59.172 58.000 0.012 0.000 1.264 183 F CB -0.430 38.581 39.000 0.018 0.000 1.001 183 F HN 0.067 nan 8.300 nan 0.000 0.479 184 C N 0.163 119.471 119.300 0.014 0.000 2.539 184 C HA 0.044 4.504 4.460 0.000 0.000 0.271 184 C C 2.778 177.717 174.990 -0.085 0.000 1.412 184 C CA -0.197 58.782 59.018 -0.065 0.000 1.729 184 C CB -1.875 25.870 27.740 0.008 0.000 1.739 184 C HN 0.448 nan 8.230 nan 0.000 0.570 185 I N 1.948 122.471 120.570 -0.078 0.000 2.151 185 I HA -0.107 4.063 4.170 0.000 0.000 0.243 185 I C -0.591 175.472 176.117 -0.090 0.000 1.080 185 I CA 1.397 62.652 61.300 -0.076 0.000 1.339 185 I CB -1.324 36.634 38.000 -0.070 0.000 1.039 185 I HN 0.387 nan 8.210 nan 0.000 0.409 186 P HA 0.311 nan 4.420 nan 0.000 0.287 186 P C -0.742 176.470 177.300 -0.146 0.000 1.279 186 P CA -0.160 62.835 63.100 -0.175 0.000 0.867 186 P CB 2.174 33.745 31.700 -0.215 0.000 1.127 187 V N -1.307 118.521 119.914 -0.143 0.000 3.093 187 V HA 0.361 4.482 4.120 0.000 0.000 0.320 187 V C 1.500 177.585 176.094 -0.015 0.000 1.093 187 V CA -0.346 61.914 62.300 -0.068 0.000 1.016 187 V CB 0.617 32.453 31.823 0.021 0.000 1.096 187 V HN 0.609 nan 8.190 nan 0.000 0.452 188 H N 0.976 120.039 119.070 -0.012 0.000 2.389 188 H HA 0.383 4.940 4.556 0.000 0.000 0.299 188 H C 1.064 176.433 175.328 0.068 0.000 1.081 188 H CA 0.923 56.974 56.048 0.005 0.000 1.345 188 H CB 0.504 30.280 29.762 0.024 0.000 1.393 188 H HN 1.015 nan 8.280 nan 0.000 0.520 189 G N -0.746 108.218 108.800 0.275 0.000 2.328 189 G HA2 0.382 4.342 3.960 0.000 0.000 0.295 189 G HA3 0.382 4.342 3.960 0.000 0.000 0.295 189 G C -1.848 173.210 174.900 0.263 0.000 1.413 189 G CA -0.786 44.511 45.100 0.328 0.000 0.817 189 G HN 0.039 nan 8.290 nan 0.000 0.546 190 I N 0.484 121.176 120.570 0.203 0.000 2.545 190 I HA 0.585 4.755 4.170 0.000 0.000 0.292 190 I C -0.395 175.751 176.117 0.048 0.000 1.040 190 I CA -1.078 60.294 61.300 0.120 0.000 1.068 190 I CB 2.322 40.384 38.000 0.104 0.000 1.251 190 I HN 0.265 nan 8.210 nan 0.000 0.424 191 R N 3.138 123.657 120.500 0.032 0.000 2.892 191 R HA 0.721 5.062 4.340 0.000 0.000 0.265 191 R C -1.232 175.047 176.300 -0.035 0.000 1.025 191 R CA -1.002 55.096 56.100 -0.003 0.000 0.982 191 R CB 2.074 32.373 30.300 -0.001 0.000 1.185 191 R HN 0.527 nan 8.270 nan 0.000 0.484 192 S N 0.235 115.896 115.700 -0.065 0.000 2.736 192 S HA 0.234 4.704 4.470 0.000 0.000 0.285 192 S C 0.178 174.700 174.600 -0.130 0.000 1.163 192 S CA -0.583 57.556 58.200 -0.100 0.000 1.025 192 S CB 2.030 65.159 63.200 -0.119 0.000 1.030 192 S HN 0.336 nan 8.310 nan 0.000 0.486 193 V N 2.169 121.979 119.914 -0.173 0.000 3.660 193 V HA 0.329 4.449 4.120 0.000 0.000 0.276 193 V C 1.546 177.545 176.094 -0.158 0.000 1.317 193 V CA 1.093 63.260 62.300 -0.223 0.000 1.097 193 V CB 0.150 31.676 31.823 -0.496 0.000 0.863 193 V HN 1.248 nan 8.190 nan 0.000 0.438 194 G N 1.042 109.750 108.800 -0.153 0.000 2.175 194 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 194 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 194 G C 0.469 175.352 174.900 -0.029 0.000 0.982 194 G CA 0.564 45.602 45.100 -0.103 0.000 0.641 194 G HN 0.925 nan 8.290 nan 0.000 0.527 195 T N -2.732 111.790 114.554 -0.053 0.000 2.933 195 T HA 0.798 5.148 4.350 0.000 0.000 0.305 195 T C 1.127 175.760 174.700 -0.111 0.000 1.092 195 T CA 0.647 62.733 62.100 -0.023 0.000 1.008 195 T CB 1.621 70.515 68.868 0.043 0.000 1.102 195 T HN 1.438 nan 8.240 nan 0.000 0.469 196 A N 2.811 125.576 122.820 -0.093 0.000 1.968 196 A HA 0.416 4.736 4.320 0.000 0.000 0.217 196 A C 2.473 179.874 177.584 -0.305 0.000 1.169 196 A CA 1.548 53.456 52.037 -0.216 0.000 0.638 196 A CB -1.107 17.873 19.000 -0.033 0.000 0.812 196 A HN 1.315 nan 8.150 nan 0.000 0.446 197 A N -0.546 122.190 122.820 -0.141 0.000 1.898 197 A HA 0.046 4.367 4.320 0.000 0.000 0.216 197 A C 2.189 179.656 177.584 -0.194 0.000 1.181 197 A CA 1.710 53.674 52.037 -0.122 0.000 0.620 197 A CB -0.748 18.245 19.000 -0.011 0.000 0.819 197 A HN 0.330 nan 8.150 nan 0.000 0.442 198 V N 0.863 120.680 119.914 -0.161 0.000 2.379 198 V HA -0.205 3.915 4.120 0.000 0.000 0.245 198 V C 2.258 178.180 176.094 -0.287 0.000 1.044 198 V CA 1.872 64.070 62.300 -0.171 0.000 1.036 198 V CB -0.949 30.855 31.823 -0.031 0.000 0.664 198 V HN 0.523 nan 8.190 nan 0.000 0.453 199 N N 0.265 118.742 118.700 -0.372 0.000 2.061 199 N HA -0.207 4.533 4.740 0.000 0.000 0.193 199 N C 1.784 177.005 175.510 -0.481 0.000 1.030 199 N CA 1.867 54.640 53.050 -0.461 0.000 0.856 199 N CB -0.379 37.695 38.487 -0.688 0.000 1.023 199 N HN 0.430 nan 8.380 nan 0.000 0.424 200 M N -0.369 118.895 119.600 -0.560 0.000 2.229 200 M HA -0.089 4.391 4.480 0.000 0.000 0.264 200 M C 2.193 178.324 176.300 -0.283 0.000 1.063 200 M CA 0.827 55.909 55.300 -0.364 0.000 1.114 200 M CB -0.152 32.268 32.600 -0.299 0.000 1.387 200 M HN 0.166 nan 8.290 nan 0.000 0.420 201 C N 0.321 119.400 119.300 -0.369 0.000 2.435 201 C HA -0.070 4.390 4.460 0.000 0.000 0.279 201 C C 2.614 177.430 174.990 -0.291 0.000 1.321 201 C CA 0.539 59.251 59.018 -0.510 0.000 1.752 201 C CB -1.000 26.073 27.740 -1.112 0.000 1.959 201 C HN 0.524 nan 8.230 nan 0.000 0.500 202 L N 0.274 121.379 121.223 -0.197 0.000 2.083 202 L HA -0.133 4.207 4.340 0.000 0.000 0.209 202 L C 2.527 179.372 176.870 -0.042 0.000 1.083 202 L CA 1.204 55.999 54.840 -0.074 0.000 0.752 202 L CB -0.654 41.357 42.059 -0.079 0.000 0.899 202 L HN 0.201 nan 8.230 nan 0.000 0.433 203 V N -0.025 119.852 119.914 -0.062 0.000 2.427 203 V HA -0.256 3.864 4.120 0.000 0.000 0.248 203 V C 2.718 178.799 176.094 -0.022 0.000 1.051 203 V CA 1.677 63.965 62.300 -0.021 0.000 1.048 203 V CB -0.832 30.986 31.823 -0.007 0.000 0.666 203 V HN 0.476 nan 8.190 nan 0.000 0.456 204 A N 0.858 123.650 122.820 -0.047 0.000 1.930 204 A HA -0.209 4.111 4.320 0.000 0.000 0.217 204 A C 2.486 180.083 177.584 0.022 0.000 1.175 204 A CA 2.312 54.336 52.037 -0.021 0.000 0.627 204 A CB -0.895 18.087 19.000 -0.030 0.000 0.815 204 A HN 0.631 nan 8.150 nan 0.000 0.443 205 T N -4.383 110.203 114.554 0.054 0.000 2.995 205 T HA 0.317 4.667 4.350 0.000 0.000 0.269 205 T C 1.561 176.290 174.700 0.049 0.000 1.091 205 T CA 1.440 63.590 62.100 0.083 0.000 1.128 205 T CB -0.119 68.830 68.868 0.135 0.000 0.891 205 T HN 1.698 nan 8.240 nan 0.000 0.492 206 G N -0.025 108.796 108.800 0.034 0.000 2.213 206 G HA2 -0.156 3.804 3.960 0.000 0.000 0.226 206 G HA3 -0.156 3.804 3.960 0.000 0.000 0.226 206 G C 1.162 176.085 174.900 0.038 0.000 0.992 206 G CA 0.018 45.136 45.100 0.031 0.000 0.632 206 G HN 0.917 nan 8.290 nan 0.000 0.511 207 G N 0.296 109.123 108.800 0.044 0.000 2.470 207 G HA2 0.446 4.406 3.960 0.000 0.000 0.220 207 G HA3 0.446 4.406 3.960 0.000 0.000 0.220 207 G C 0.774 175.699 174.900 0.042 0.000 1.121 207 G CA 2.284 47.411 45.100 0.047 0.000 0.766 207 G HN 1.873 nan 8.290 nan 0.000 0.553 208 A N -1.002 121.839 122.820 0.036 0.000 2.527 208 A HA 0.624 4.944 4.320 0.000 0.000 0.293 208 A C 0.005 177.617 177.584 0.047 0.000 1.117 208 A CA -0.369 51.696 52.037 0.046 0.000 0.723 208 A CB 0.980 20.004 19.000 0.040 0.000 1.313 208 A HN -0.044 nan 8.150 nan 0.000 0.411 209 D N -0.250 120.185 120.400 0.058 0.000 2.388 209 D HA 0.418 5.058 4.640 0.000 0.000 0.208 209 D C 0.462 176.792 176.300 0.050 0.000 1.035 209 D CA 1.525 55.553 54.000 0.046 0.000 0.875 209 D CB 0.958 41.783 40.800 0.042 0.000 0.984 209 D HN 0.830 nan 8.370 nan 0.000 0.508 210 A N 0.174 123.041 122.820 0.078 0.000 2.605 210 A HA 0.495 4.815 4.320 0.000 0.000 0.294 210 A C -2.166 175.523 177.584 0.175 0.000 1.062 210 A CA -0.710 51.387 52.037 0.100 0.000 0.682 210 A CB 1.436 20.481 19.000 0.074 0.000 1.278 210 A HN 0.047 nan 8.150 nan 0.000 0.410 211 Y N 1.549 121.877 120.300 0.046 0.000 2.406 211 Y HA 0.701 5.251 4.550 0.000 0.000 0.340 211 Y C -1.457 174.498 175.900 0.091 0.000 0.975 211 Y CA -1.315 56.801 58.100 0.026 0.000 1.056 211 Y CB 1.487 39.917 38.460 -0.049 0.000 1.210 211 Y HN 1.082 nan 8.280 nan 0.000 0.448 212 Y N 2.382 122.289 120.300 -0.655 0.000 2.536 212 Y HA 0.874 5.424 4.550 0.000 0.000 0.347 212 Y C -1.299 174.132 175.900 -0.781 0.000 1.000 212 Y CA -1.699 56.039 58.100 -0.602 0.000 1.051 212 Y CB 2.009 40.307 38.460 -0.269 0.000 1.259 212 Y HN 0.748 nan 8.280 nan 0.000 0.468 213 E N 2.458 122.303 120.200 -0.591 0.000 2.400 213 E HA 0.484 4.834 4.350 0.000 0.000 0.285 213 E C -2.074 174.416 176.600 -0.185 0.000 1.005 213 E CA -0.793 55.330 56.400 -0.462 0.000 0.816 213 E CB 1.819 31.276 29.700 -0.405 0.000 1.220 213 E HN 0.873 nan 8.360 nan 0.000 0.426 214 M N 2.840 122.363 119.600 -0.129 0.000 2.134 214 M HA 0.504 4.984 4.480 0.000 0.000 0.310 214 M C 0.315 176.551 176.300 -0.107 0.000 0.966 214 M CA 0.002 55.252 55.300 -0.083 0.000 0.922 214 M CB 1.865 34.443 32.600 -0.036 0.000 1.537 214 M HN 0.832 nan 8.290 nan 0.000 0.424 215 G N 2.336 111.051 108.800 -0.141 0.000 2.273 215 G HA2 -0.108 3.852 3.960 0.000 0.000 0.162 215 G HA3 -0.108 3.852 3.960 0.000 0.000 0.162 215 G C -0.274 174.448 174.900 -0.296 0.000 1.006 215 G CA -0.305 44.682 45.100 -0.189 0.000 0.704 215 G HN 0.664 nan 8.290 nan 0.000 0.487 216 I N -1.058 119.358 120.570 -0.255 0.000 3.418 216 I HA 0.748 4.918 4.170 0.000 0.000 0.279 216 I C 0.569 176.357 176.117 -0.549 0.000 1.143 216 I CA -1.143 59.984 61.300 -0.288 0.000 0.983 216 I CB 0.201 38.139 38.000 -0.103 0.000 1.558 216 I HN 0.036 nan 8.210 nan 0.000 0.766 217 H N -0.763 118.066 119.070 -0.401 0.000 2.797 217 H HA 0.276 4.832 4.556 0.000 0.000 0.372 217 H C 0.728 175.644 175.328 -0.686 0.000 1.168 217 H CA -0.450 55.148 56.048 -0.750 0.000 1.163 217 H CB 1.925 30.784 29.762 -1.506 0.000 1.778 217 H HN 0.997 nan 8.280 nan 0.000 0.551 218 C N -0.179 118.857 119.300 -0.439 0.000 2.403 218 C HA -0.139 4.322 4.460 0.000 0.000 0.277 218 C C 2.316 177.291 174.990 -0.025 0.000 1.248 218 C CA 0.789 59.717 59.018 -0.150 0.000 1.762 218 C CB -1.855 25.866 27.740 -0.030 0.000 2.014 218 C HN 0.928 nan 8.230 nan 0.000 0.486 219 W N 1.825 123.198 121.300 0.120 0.000 2.525 219 W HA 0.147 4.807 4.660 0.000 0.000 0.259 219 W C 1.553 178.141 176.519 0.114 0.000 1.253 219 W CA 0.844 58.254 57.345 0.110 0.000 1.262 219 W CB -0.941 28.580 29.460 0.101 0.000 1.122 219 W HN 0.198 nan 8.180 nan 0.000 0.607 220 D N 1.230 121.639 120.400 0.015 0.000 2.162 220 D HA -0.135 4.505 4.640 0.000 0.000 0.203 220 D C 2.306 178.647 176.300 0.068 0.000 0.967 220 D CA 2.268 56.314 54.000 0.076 0.000 0.840 220 D CB -0.263 40.531 40.800 -0.010 0.000 0.972 220 D HN 0.379 nan 8.370 nan 0.000 0.482 221 V N -2.290 117.659 119.914 0.059 0.000 3.643 221 V HA 0.452 4.572 4.120 0.000 0.000 0.280 221 V C 1.995 178.140 176.094 0.086 0.000 1.351 221 V CA 0.526 62.867 62.300 0.070 0.000 1.073 221 V CB 0.240 32.130 31.823 0.112 0.000 0.863 221 V HN 0.004 nan 8.190 nan 0.000 0.436 222 A N 1.653 124.541 122.820 0.113 0.000 2.015 222 A HA 0.156 4.476 4.320 0.000 0.000 0.219 222 A C 2.207 179.831 177.584 0.067 0.000 1.163 222 A CA 1.832 53.929 52.037 0.100 0.000 0.646 222 A CB -1.048 18.011 19.000 0.098 0.000 0.806 222 A HN 0.691 nan 8.150 nan 0.000 0.448 223 G N -0.721 108.129 108.800 0.084 0.000 2.404 223 G HA2 0.130 4.090 3.960 0.000 0.000 0.213 223 G HA3 0.130 4.090 3.960 0.000 0.000 0.213 223 G C 1.648 176.583 174.900 0.058 0.000 1.189 223 G CA 1.025 46.178 45.100 0.087 0.000 0.796 223 G HN 0.741 nan 8.290 nan 0.000 0.532 224 A N 0.666 123.497 122.820 0.018 0.000 2.067 224 A HA 0.331 4.651 4.320 0.000 0.000 0.217 224 A C 2.559 180.109 177.584 -0.055 0.000 1.156 224 A CA 1.524 53.540 52.037 -0.034 0.000 0.683 224 A CB -0.657 18.285 19.000 -0.096 0.000 0.808 224 A HN 0.456 nan 8.150 nan 0.000 0.455 225 G N 0.506 109.271 108.800 -0.059 0.000 2.440 225 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 225 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 225 G C 1.483 176.336 174.900 -0.078 0.000 1.154 225 G CA 1.269 46.296 45.100 -0.121 0.000 0.767 225 G HN 0.565 nan 8.290 nan 0.000 0.552 226 I N 0.330 120.887 120.570 -0.022 0.000 2.546 226 I HA 0.030 4.200 4.170 0.000 0.000 0.255 226 I C 2.381 178.505 176.117 0.012 0.000 1.163 226 I CA 0.726 62.029 61.300 0.005 0.000 1.457 226 I CB 0.000 38.024 38.000 0.040 0.000 1.092 226 I HN 0.183 nan 8.210 nan 0.000 0.434 227 I N -0.755 119.824 120.570 0.014 0.000 2.439 227 I HA -0.194 3.976 4.170 0.000 0.000 0.251 227 I C 2.325 178.431 176.117 -0.019 0.000 1.139 227 I CA 0.632 61.944 61.300 0.020 0.000 1.438 227 I CB -0.312 37.710 38.000 0.035 0.000 1.085 227 I HN 0.067 nan 8.210 nan 0.000 0.427 228 V N 1.086 120.971 119.914 -0.048 0.000 2.307 228 V HA -0.257 3.863 4.120 0.000 0.000 0.245 228 V C 2.689 178.756 176.094 -0.045 0.000 1.045 228 V CA 2.592 64.859 62.300 -0.056 0.000 1.024 228 V CB -0.977 30.799 31.823 -0.079 0.000 0.651 228 V HN 0.603 nan 8.190 nan 0.000 0.449 229 T N -2.373 112.155 114.554 -0.044 0.000 2.857 229 T HA -0.118 4.232 4.350 0.000 0.000 0.266 229 T C 1.664 176.351 174.700 -0.021 0.000 1.048 229 T CA 0.974 63.055 62.100 -0.032 0.000 1.139 229 T CB -0.244 68.606 68.868 -0.029 0.000 0.874 229 T HN 0.331 nan 8.240 nan 0.000 0.455 230 E N 1.588 121.778 120.200 -0.016 0.000 2.358 230 E HA 0.231 4.581 4.350 0.000 0.000 0.195 230 E C 2.149 178.715 176.600 -0.057 0.000 1.010 230 E CA 0.732 57.119 56.400 -0.022 0.000 0.856 230 E CB -0.374 29.325 29.700 -0.002 0.000 0.795 230 E HN 0.705 nan 8.360 nan 0.000 0.504 231 A N -0.246 122.542 122.820 -0.053 0.000 2.251 231 A HA 0.331 4.652 4.320 0.000 0.000 0.209 231 A C 1.486 179.045 177.584 -0.041 0.000 1.187 231 A CA 0.937 52.938 52.037 -0.060 0.000 0.823 231 A CB 0.058 19.034 19.000 -0.041 0.000 0.846 231 A HN 0.218 nan 8.150 nan 0.000 0.486 232 G N -2.308 106.473 108.800 -0.032 0.000 2.141 232 G HA2 0.132 4.092 3.960 0.000 0.000 0.164 232 G HA3 0.132 4.092 3.960 0.000 0.000 0.164 232 G C 0.486 175.374 174.900 -0.020 0.000 1.009 232 G CA 0.044 45.130 45.100 -0.023 0.000 0.677 232 G HN 1.245 nan 8.290 nan 0.000 0.508 233 G N -1.354 107.432 108.800 -0.025 0.000 2.887 233 G HA2 0.938 4.898 3.960 0.000 0.000 0.277 233 G HA3 0.938 4.898 3.960 0.000 0.000 0.277 233 G C -0.099 174.783 174.900 -0.030 0.000 1.346 233 G CA 0.025 45.110 45.100 -0.024 0.000 1.058 233 G HN 1.581 nan 8.290 nan 0.000 0.535 234 V N -1.913 117.981 119.914 -0.033 0.000 2.680 234 V HA 0.778 4.898 4.120 0.000 0.000 0.309 234 V C -0.460 175.594 176.094 -0.067 0.000 1.052 234 V CA -1.047 61.230 62.300 -0.038 0.000 0.908 234 V CB 1.424 33.235 31.823 -0.020 0.000 1.001 234 V HN 0.591 nan 8.190 nan 0.000 0.431 235 L N 5.668 126.829 121.223 -0.104 0.000 2.334 235 L HA 0.841 5.181 4.340 0.000 0.000 0.275 235 L C -0.008 176.834 176.870 -0.047 0.000 1.036 235 L CA -0.571 54.153 54.840 -0.193 0.000 0.807 235 L CB 1.770 43.527 42.059 -0.503 0.000 1.231 235 L HN 0.968 nan 8.230 nan 0.000 0.438 236 M N -0.445 119.171 119.600 0.026 0.000 2.833 236 M HA 0.476 4.956 4.480 0.000 0.000 0.270 236 M C -1.731 174.669 176.300 0.167 0.000 1.209 236 M CA -0.868 54.506 55.300 0.124 0.000 0.826 236 M CB 2.071 34.705 32.600 0.056 0.000 1.657 236 M HN 0.310 nan 8.290 nan 0.000 0.492 237 D N 0.340 120.823 120.400 0.138 0.000 2.344 237 D HA 0.299 4.939 4.640 0.000 0.000 0.244 237 D C 0.673 177.002 176.300 0.048 0.000 1.134 237 D CA -0.183 53.876 54.000 0.099 0.000 0.930 237 D CB 1.680 42.502 40.800 0.037 0.000 1.175 237 D HN 0.459 nan 8.370 nan 0.000 0.437 238 V N 1.497 121.429 119.914 0.030 0.000 3.186 238 V HA -0.154 3.966 4.120 0.000 0.000 0.270 238 V C 1.959 178.044 176.094 -0.014 0.000 1.149 238 V CA 2.249 64.551 62.300 0.003 0.000 1.160 238 V CB -0.878 30.948 31.823 0.005 0.000 0.758 238 V HN 0.824 nan 8.190 nan 0.000 0.516 239 T N -4.387 110.162 114.554 -0.010 0.000 3.051 239 T HA 0.337 4.687 4.350 0.000 0.000 0.255 239 T C 1.578 176.269 174.700 -0.015 0.000 1.085 239 T CA 1.050 63.140 62.100 -0.016 0.000 1.109 239 T CB 0.872 69.730 68.868 -0.016 0.000 0.921 239 T HN 0.719 nan 8.240 nan 0.000 0.488 240 G N 0.612 109.407 108.800 -0.008 0.000 2.307 240 G HA2 -0.024 3.936 3.960 0.000 0.000 0.210 240 G HA3 -0.024 3.936 3.960 0.000 0.000 0.210 240 G C 0.623 175.524 174.900 0.003 0.000 1.005 240 G CA -0.063 45.033 45.100 -0.007 0.000 0.634 240 G HN 0.929 nan 8.290 nan 0.000 0.496 241 G N 0.926 109.728 108.800 0.003 0.000 2.583 241 G HA2 0.520 4.480 3.960 0.000 0.000 0.275 241 G HA3 0.520 4.480 3.960 0.000 0.000 0.275 241 G C -2.107 172.808 174.900 0.025 0.000 1.342 241 G CA -0.223 44.881 45.100 0.006 0.000 1.030 241 G HN 0.325 nan 8.290 nan 0.000 0.520 242 P HA 0.146 nan 4.420 nan 0.000 0.271 242 P C -0.293 177.056 177.300 0.081 0.000 1.216 242 P CA -0.420 62.711 63.100 0.051 0.000 0.776 242 P CB 0.458 32.173 31.700 0.025 0.000 0.881 243 F N 2.959 122.897 119.950 -0.020 0.000 2.602 243 F HA 0.118 4.645 4.527 0.000 0.000 0.367 243 F C 0.401 176.185 175.800 -0.026 0.000 1.126 243 F CA 0.408 58.395 58.000 -0.022 0.000 1.321 243 F CB 0.037 39.027 39.000 -0.017 0.000 1.094 243 F HN 0.197 nan 8.300 nan 0.000 0.594 244 D N 6.205 126.109 120.400 -0.827 0.000 2.542 244 D HA 0.111 4.751 4.640 0.000 0.000 0.252 244 D C 0.523 176.178 176.300 -1.076 0.000 1.222 244 D CA -0.500 53.067 54.000 -0.722 0.000 0.895 244 D CB 1.209 41.802 40.800 -0.345 0.000 1.207 244 D HN 0.573 nan 8.370 nan 0.000 0.558 245 L N 4.054 124.715 121.223 -0.938 0.000 2.127 245 L HA -0.025 4.316 4.340 0.000 0.000 0.211 245 L C 1.478 178.158 176.870 -0.318 0.000 1.089 245 L CA 1.649 56.132 54.840 -0.596 0.000 0.757 245 L CB -0.213 41.715 42.059 -0.218 0.000 0.899 245 L HN 0.544 nan 8.230 nan 0.000 0.434 246 M N -1.540 117.902 119.600 -0.263 0.000 2.453 246 M HA 0.175 4.655 4.480 0.000 0.000 0.239 246 M C 1.788 177.997 176.300 -0.153 0.000 1.151 246 M CA 0.607 55.811 55.300 -0.161 0.000 0.989 246 M CB -0.906 31.627 32.600 -0.111 0.000 1.548 246 M HN 0.470 nan 8.290 nan 0.000 0.479 247 S N -0.274 115.309 115.700 -0.196 0.000 2.558 247 S HA 0.087 4.557 4.470 0.000 0.000 0.217 247 S C 0.961 175.488 174.600 -0.122 0.000 0.975 247 S CA -0.191 57.921 58.200 -0.146 0.000 0.912 247 S CB 0.130 63.236 63.200 -0.157 0.000 0.776 247 S HN 0.481 nan 8.310 nan 0.000 0.526 248 R N 0.795 121.209 120.500 -0.143 0.000 3.872 248 R HA -0.128 4.212 4.340 0.000 0.000 0.341 248 R C -0.526 175.704 176.300 -0.117 0.000 1.172 248 R CA 1.301 57.300 56.100 -0.168 0.000 0.901 248 R CB -2.736 27.457 30.300 -0.179 0.000 1.422 248 R HN 0.895 nan 8.270 nan 0.000 0.523 249 R N -1.876 118.590 120.500 -0.057 0.000 2.594 249 R HA 0.740 5.080 4.340 0.000 0.000 0.265 249 R C -1.136 175.225 176.300 0.102 0.000 1.070 249 R CA -0.899 55.195 56.100 -0.009 0.000 0.909 249 R CB 2.247 32.534 30.300 -0.021 0.000 1.243 249 R HN -0.035 nan 8.270 nan 0.000 0.455 250 V N 3.276 123.242 119.914 0.086 0.000 3.048 250 V HA 0.635 4.755 4.120 0.000 0.000 0.303 250 V C -1.643 174.447 176.094 -0.006 0.000 1.214 250 V CA -0.823 61.558 62.300 0.134 0.000 0.984 250 V CB 2.440 34.360 31.823 0.161 0.000 1.054 250 V HN 0.817 nan 8.190 nan 0.000 0.430 251 I N 5.580 126.156 120.570 0.010 0.000 2.468 251 I HA 0.686 4.856 4.170 0.000 0.000 0.284 251 I C 0.027 176.128 176.117 -0.027 0.000 1.038 251 I CA -0.593 60.700 61.300 -0.012 0.000 1.083 251 I CB 1.849 39.852 38.000 0.005 0.000 1.223 251 I HN 0.775 nan 8.210 nan 0.000 0.443 252 A N 5.516 128.344 122.820 0.013 0.000 2.256 252 A HA 0.906 5.226 4.320 0.000 0.000 0.317 252 A C -0.197 177.410 177.584 0.039 0.000 1.318 252 A CA -0.245 51.799 52.037 0.012 0.000 0.894 252 A CB 0.726 19.781 19.000 0.093 0.000 1.165 252 A HN 0.770 nan 8.150 nan 0.000 0.525 253 A N 2.301 125.124 122.820 0.004 0.000 2.437 253 A HA 0.678 4.998 4.320 0.000 0.000 0.292 253 A C 0.833 178.417 177.584 0.000 0.000 1.173 253 A CA -0.295 51.750 52.037 0.013 0.000 0.785 253 A CB 0.702 19.704 19.000 0.004 0.000 1.351 253 A HN 0.845 nan 8.150 nan 0.000 0.431 254 N N -0.039 118.664 118.700 0.004 0.000 2.354 254 N HA -0.001 4.739 4.740 0.000 0.000 0.179 254 N C -0.021 175.485 175.510 -0.006 0.000 1.021 254 N CA 1.411 54.460 53.050 -0.001 0.000 0.887 254 N CB -0.509 37.980 38.487 0.004 0.000 0.974 254 N HN 0.790 nan 8.380 nan 0.000 0.437 255 N N -2.380 116.316 118.700 -0.007 0.000 3.046 255 N HA 0.285 5.026 4.740 0.000 0.000 0.243 255 N C -0.125 175.378 175.510 -0.011 0.000 1.452 255 N CA -0.871 52.173 53.050 -0.010 0.000 0.882 255 N CB 1.194 39.676 38.487 -0.009 0.000 1.425 255 N HN -0.256 nan 8.380 nan 0.000 0.517 256 R N -0.011 120.482 120.500 -0.011 0.000 2.127 256 R HA 0.161 4.501 4.340 0.000 0.000 0.238 256 R C 1.318 177.609 176.300 -0.016 0.000 1.134 256 R CA 1.687 57.780 56.100 -0.012 0.000 0.975 256 R CB -0.604 29.691 30.300 -0.009 0.000 0.865 256 R HN 0.728 nan 8.270 nan 0.000 0.447 257 I N -0.323 120.237 120.570 -0.017 0.000 2.113 257 I HA -0.301 3.869 4.170 0.000 0.000 0.238 257 I C 1.909 178.010 176.117 -0.026 0.000 1.070 257 I CA 1.070 62.358 61.300 -0.021 0.000 1.332 257 I CB -0.315 37.672 38.000 -0.021 0.000 1.044 257 I HN 0.137 nan 8.210 nan 0.000 0.402 258 L N 0.807 122.015 121.223 -0.024 0.000 2.046 258 L HA -0.174 4.166 4.340 0.000 0.000 0.208 258 L C 2.644 179.495 176.870 -0.031 0.000 1.077 258 L CA 2.023 56.847 54.840 -0.027 0.000 0.747 258 L CB -0.756 41.292 42.059 -0.017 0.000 0.896 258 L HN 0.219 nan 8.230 nan 0.000 0.432 259 A N -1.062 121.743 122.820 -0.024 0.000 1.877 259 A HA -0.254 4.066 4.320 0.000 0.000 0.216 259 A C 2.245 179.808 177.584 -0.036 0.000 1.186 259 A CA 1.855 53.877 52.037 -0.026 0.000 0.620 259 A CB -0.582 18.409 19.000 -0.016 0.000 0.822 259 A HN 0.474 nan 8.150 nan 0.000 0.443 260 E N -1.044 119.137 120.200 -0.032 0.000 2.153 260 E HA -0.153 4.197 4.350 0.000 0.000 0.194 260 E C 2.326 178.897 176.600 -0.049 0.000 0.988 260 E CA 0.564 56.943 56.400 -0.035 0.000 0.811 260 E CB -0.017 29.666 29.700 -0.028 0.000 0.746 260 E HN 0.253 nan 8.360 nan 0.000 0.466 261 R N 0.390 120.858 120.500 -0.053 0.000 2.075 261 R HA -0.067 4.273 4.340 0.000 0.000 0.232 261 R C 2.192 178.438 176.300 -0.091 0.000 1.126 261 R CA 0.998 57.060 56.100 -0.064 0.000 0.963 261 R CB -0.503 29.760 30.300 -0.060 0.000 0.858 261 R HN 0.288 nan 8.270 nan 0.000 0.435 262 I N 0.300 120.805 120.570 -0.108 0.000 2.202 262 I HA -0.251 3.919 4.170 0.000 0.000 0.242 262 I C 2.477 178.490 176.117 -0.173 0.000 1.091 262 I CA 1.239 62.432 61.300 -0.180 0.000 1.368 262 I CB -0.512 37.370 38.000 -0.197 0.000 1.058 262 I HN 0.091 nan 8.210 nan 0.000 0.410 263 A N 2.148 124.900 122.820 -0.113 0.000 1.884 263 A HA -0.304 4.016 4.320 0.000 0.000 0.219 263 A C 2.304 179.840 177.584 -0.079 0.000 1.197 263 A CA 2.643 54.630 52.037 -0.084 0.000 0.637 263 A CB -0.796 18.174 19.000 -0.051 0.000 0.827 263 A HN 0.590 nan 8.150 nan 0.000 0.450 264 K N -0.823 119.535 120.400 -0.070 0.000 2.283 264 K HA -0.077 4.243 4.320 0.000 0.000 0.202 264 K C 1.561 178.119 176.600 -0.069 0.000 1.048 264 K CA 1.728 57.979 56.287 -0.060 0.000 0.948 264 K CB -0.107 32.363 32.500 -0.050 0.000 0.742 264 K HN 0.454 nan 8.250 nan 0.000 0.458 265 E N 1.029 121.173 120.200 -0.093 0.000 2.276 265 E HA 0.131 4.481 4.350 0.000 0.000 0.193 265 E C 0.790 177.329 176.600 -0.103 0.000 0.983 265 E CA 0.083 56.427 56.400 -0.093 0.000 0.861 265 E CB 0.153 29.791 29.700 -0.104 0.000 0.817 265 E HN 0.528 nan 8.360 nan 0.000 0.485 266 I N -1.659 118.830 120.570 -0.134 0.000 3.110 266 I HA 0.341 4.512 4.170 0.000 0.000 0.314 266 I C -0.200 175.878 176.117 -0.064 0.000 1.020 266 I CA -0.914 60.316 61.300 -0.117 0.000 1.169 266 I CB 0.832 38.724 38.000 -0.180 0.000 1.437 266 I HN -0.260 nan 8.210 nan 0.000 0.595 267 Q N 1.355 121.131 119.800 -0.039 0.000 2.365 267 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 267 Q C -1.130 174.862 176.000 -0.014 0.000 1.061 267 Q CA -0.938 54.850 55.803 -0.025 0.000 0.816 267 Q CB 2.688 31.415 28.738 -0.019 0.000 1.325 267 Q HN 0.576 nan 8.270 nan 0.000 0.446 268 V N 2.903 122.807 119.914 -0.016 0.000 2.811 268 V HA 0.160 4.280 4.120 0.000 0.000 0.302 268 V C 0.056 176.142 176.094 -0.012 0.000 1.063 268 V CA 0.107 62.399 62.300 -0.014 0.000 1.088 268 V CB 0.584 32.396 31.823 -0.019 0.000 0.982 268 V HN 0.644 nan 8.190 nan 0.000 0.485 269 I N 5.133 125.695 120.570 -0.014 0.000 2.354 269 I HA 0.335 4.505 4.170 0.000 0.000 0.286 269 I C -2.247 173.857 176.117 -0.022 0.000 1.007 269 I CA -1.840 59.450 61.300 -0.016 0.000 1.167 269 I CB 1.825 39.814 38.000 -0.018 0.000 1.320 269 I HN 0.493 nan 8.210 nan 0.000 0.458 270 P HA 0.113 nan 4.420 nan 0.000 0.264 270 P C -1.105 176.180 177.300 -0.025 0.000 1.183 270 P CA 0.057 63.144 63.100 -0.021 0.000 0.763 270 P CB 0.451 32.141 31.700 -0.017 0.000 0.807 271 L N 1.828 123.033 121.223 -0.029 0.000 2.506 271 L HA 0.319 4.659 4.340 0.000 0.000 0.257 271 L C -0.446 176.406 176.870 -0.029 0.000 0.964 271 L CA -0.619 54.200 54.840 -0.034 0.000 0.836 271 L CB 2.134 44.160 42.059 -0.054 0.000 1.384 271 L HN 0.322 nan 8.230 nan 0.000 0.410 272 Q N 3.453 123.242 119.800 -0.018 0.000 2.337 272 Q HA 0.344 4.684 4.340 0.000 0.000 0.255 272 Q C -0.343 175.651 176.000 -0.010 0.000 0.997 272 Q CA -0.509 55.289 55.803 -0.008 0.000 0.925 272 Q CB 0.657 29.400 28.738 0.009 0.000 1.212 272 Q HN 0.493 nan 8.270 nan 0.000 0.436 273 R N 2.895 123.382 120.500 -0.023 0.000 2.740 273 R HA -0.112 4.228 4.340 0.000 0.000 0.263 273 R C 0.457 176.755 176.300 -0.004 0.000 0.997 273 R CA -0.022 56.060 56.100 -0.031 0.000 1.108 273 R CB 0.368 30.644 30.300 -0.040 0.000 0.969 273 R HN 0.698 nan 8.270 nan 0.000 0.431 274 D N 1.246 121.642 120.400 -0.005 0.000 2.263 274 D HA -0.126 4.514 4.640 0.000 0.000 0.208 274 D C 0.957 177.269 176.300 0.020 0.000 0.971 274 D CA 1.148 55.166 54.000 0.029 0.000 0.867 274 D CB 0.012 40.816 40.800 0.007 0.000 0.929 274 D HN 0.432 nan 8.370 nan 0.000 0.492 275 D N 0.390 120.785 120.400 -0.009 0.000 2.117 275 D HA -0.070 4.570 4.640 0.000 0.000 0.197 275 D C 0.687 176.982 176.300 -0.008 0.000 0.987 275 D CA 0.956 54.946 54.000 -0.016 0.000 0.829 275 D CB 0.189 40.969 40.800 -0.033 0.000 0.961 275 D HN 0.189 nan 8.370 nan 0.000 0.460 276 E N 0.076 120.273 120.200 -0.004 0.000 2.283 276 E HA 0.526 4.877 4.350 0.000 0.000 0.267 276 E C 0.042 176.645 176.600 0.006 0.000 1.045 276 E CA 0.036 56.434 56.400 -0.003 0.000 0.884 276 E CB 1.360 31.056 29.700 -0.006 0.000 1.106 276 E HN 0.291 nan 8.360 nan 0.000 0.408 277 D N 0.000 120.402 120.400 0.003 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683