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 3owq_1_C DATA FIRST_RESID 69 DATA SEQUENCE KKKPFSVLLX GSDXXXXXXX XRADTIILAT ANKQQNAVEX VSIPRDTKVX DATA SEQUENCE XXXXXIGKIN ASYSNGGPSG TVSAVEKLXP GVPVDYFISI NXEGFKDLVD DATA SEQUENCE AVGGITVYND IDLTEVNSKF VKGNITLNGT DALQYVRIRH EDPRGDFGRQ DATA SEQUENCE DRQRDVIIGI ANKVISSSGV SNFESIXKAV GDNFQTNXTL TDITSXATNY DATA SEQUENCE SSVLKNVDSQ ELKGEGEXIY SESYGFDLYY FAPDETDLER VINXFKKSLD DATA SEQUENCE I 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.622 176.600 0.036 0.000 0.988 69 K CA 0.000 56.302 56.287 0.025 0.000 0.838 69 K CB 0.000 32.508 32.500 0.014 0.000 1.064 70 K N 1.489 121.902 120.400 0.021 0.000 2.762 70 K HA 0.385 4.705 4.320 -0.001 0.000 0.180 70 K C -1.388 175.283 176.600 0.119 0.000 1.067 70 K CA -0.417 55.873 56.287 0.005 0.000 0.973 70 K CB 1.502 33.873 32.500 -0.216 0.000 1.290 70 K HN 0.146 nan 8.250 nan 0.000 0.604 71 K N 1.320 121.859 120.400 0.233 0.000 2.118 71 K HA 0.391 4.710 4.320 -0.001 0.000 0.254 71 K C -2.616 174.203 176.600 0.366 0.000 0.961 71 K CA -2.236 54.191 56.287 0.234 0.000 0.876 71 K CB 1.065 33.660 32.500 0.159 0.000 1.077 71 K HN 0.021 nan 8.250 nan 0.000 0.440 72 P HA -0.080 nan 4.420 nan 0.000 0.262 72 P C -1.157 176.277 177.300 0.224 0.000 1.182 72 P CA 0.383 63.606 63.100 0.206 0.000 0.761 72 P CB 0.085 31.848 31.700 0.105 0.000 0.795 73 F N 0.058 120.042 119.950 0.057 0.000 2.565 73 F HA 0.725 5.252 4.527 -0.001 0.000 0.313 73 F C -0.295 175.517 175.800 0.019 0.000 1.091 73 F CA -1.174 56.855 58.000 0.048 0.000 0.915 73 F CB 1.265 40.341 39.000 0.126 0.000 1.208 73 F HN 0.260 nan 8.300 nan 0.000 0.453 74 S N 2.369 118.072 115.700 0.006 0.000 2.690 74 S HA 0.872 5.342 4.470 -0.001 0.000 0.291 74 S C -0.860 173.792 174.600 0.087 0.000 1.138 74 S CA -0.323 57.806 58.200 -0.118 0.000 1.013 74 S CB 1.771 64.866 63.200 -0.175 0.000 1.053 74 S HN 1.889 nan 8.310 nan 0.000 0.539 75 V N 1.219 121.150 119.914 0.029 0.000 2.891 75 V HA 0.677 4.797 4.120 -0.001 0.000 0.304 75 V C -1.954 174.184 176.094 0.073 0.000 1.171 75 V CA -0.892 61.500 62.300 0.153 0.000 0.943 75 V CB 1.703 33.683 31.823 0.262 0.000 1.037 75 V HN 1.013 nan 8.190 nan 0.000 0.427 76 L N 6.759 128.053 121.223 0.117 0.000 2.280 76 L HA 0.695 5.035 4.340 -0.001 0.000 0.287 76 L C -0.680 176.269 176.870 0.132 0.000 1.023 76 L CA -0.094 54.796 54.840 0.085 0.000 0.819 76 L CB 1.169 43.263 42.059 0.058 0.000 1.212 76 L HN 0.718 nan 8.230 nan 0.000 0.420 80 S N 0.914 116.496 115.700 -0.197 0.000 2.998 80 S HA 0.916 5.386 4.470 -0.001 0.000 0.307 80 S C -0.990 173.487 174.600 -0.206 0.000 1.063 80 S CA -0.691 57.314 58.200 -0.325 0.000 0.895 80 S CB 2.519 65.258 63.200 -0.768 0.000 1.362 80 S HN 0.484 nan 8.310 nan 0.000 0.657 91 A N 2.144 124.856 122.820 -0.179 0.000 2.671 91 A HA 0.165 4.485 4.320 -0.001 0.000 0.306 91 A C 0.206 177.731 177.584 -0.098 0.000 1.473 91 A CA 0.004 51.952 52.037 -0.149 0.000 1.155 91 A CB -0.105 18.912 19.000 0.029 0.000 1.123 91 A HN 0.195 nan 8.150 nan 0.000 0.545 92 D N 1.071 121.395 120.400 -0.127 0.000 2.234 92 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 92 D C 0.063 176.311 176.300 -0.086 0.000 0.962 92 D CA 1.333 55.275 54.000 -0.097 0.000 0.855 92 D CB 0.410 41.146 40.800 -0.107 0.000 0.951 92 D HN 0.460 nan 8.370 nan 0.000 0.500 93 T N 0.894 115.398 114.554 -0.084 0.000 2.848 93 T HA 0.574 4.924 4.350 -0.001 0.000 0.285 93 T C -0.059 174.615 174.700 -0.042 0.000 0.995 93 T CA -0.466 61.591 62.100 -0.073 0.000 0.970 93 T CB 2.149 70.962 68.868 -0.090 0.000 0.976 93 T HN -0.147 nan 8.240 nan 0.000 0.441 94 I N 4.099 124.651 120.570 -0.030 0.000 2.500 94 I HA 0.498 4.668 4.170 -0.001 0.000 0.286 94 I C -0.923 175.199 176.117 0.008 0.000 1.063 94 I CA -0.728 60.569 61.300 -0.004 0.000 1.062 94 I CB 1.684 39.685 38.000 0.001 0.000 1.223 94 I HN 0.464 nan 8.210 nan 0.000 0.435 95 I N 6.737 127.321 120.570 0.024 0.000 2.478 95 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 95 I C -0.962 175.181 176.117 0.043 0.000 1.042 95 I CA -0.803 60.522 61.300 0.042 0.000 1.067 95 I CB 2.303 40.328 38.000 0.041 0.000 1.233 95 I HN 0.317 nan 8.210 nan 0.000 0.431 96 L N 6.786 128.040 121.223 0.053 0.000 2.275 96 L HA 0.809 5.148 4.340 -0.001 0.000 0.288 96 L C -0.147 176.731 176.870 0.013 0.000 1.046 96 L CA 0.107 54.918 54.840 -0.049 0.000 0.805 96 L CB 1.069 43.010 42.059 -0.196 0.000 1.193 96 L HN 0.721 nan 8.230 nan 0.000 0.426 97 A N 3.291 126.081 122.820 -0.050 0.000 2.374 97 A HA 0.834 5.153 4.320 -0.001 0.000 0.317 97 A C -0.497 177.029 177.584 -0.097 0.000 1.094 97 A CA -0.496 51.550 52.037 0.015 0.000 0.765 97 A CB 1.503 20.516 19.000 0.022 0.000 1.268 97 A HN 0.637 nan 8.150 nan 0.000 0.438 98 T N 0.675 115.222 114.554 -0.011 0.000 2.861 98 T HA 0.691 5.040 4.350 -0.001 0.000 0.287 98 T C -0.570 173.998 174.700 -0.220 0.000 1.003 98 T CA 0.150 62.174 62.100 -0.128 0.000 0.977 98 T CB 1.361 70.303 68.868 0.124 0.000 0.996 98 T HN 1.417 nan 8.240 nan 0.000 0.448 99 A N 3.499 126.008 122.820 -0.518 0.000 2.356 99 A HA 0.817 5.137 4.320 -0.001 0.000 0.310 99 A C -0.709 176.772 177.584 -0.170 0.000 1.075 99 A CA -0.751 51.031 52.037 -0.425 0.000 0.746 99 A CB 0.986 19.506 19.000 -0.801 0.000 1.221 99 A HN 0.696 nan 8.150 nan 0.000 0.443 100 N N 1.367 120.125 118.700 0.096 0.000 2.549 100 N HA 0.234 4.974 4.740 -0.001 0.000 0.290 100 N C 0.299 175.933 175.510 0.207 0.000 1.122 100 N CA -0.457 52.715 53.050 0.204 0.000 0.885 100 N CB 1.444 39.994 38.487 0.104 0.000 1.455 100 N HN 0.334 nan 8.380 nan 0.000 0.521 101 K N 1.669 122.196 120.400 0.212 0.000 2.209 101 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 101 K C 0.876 177.486 176.600 0.016 0.000 1.048 101 K CA 1.372 57.675 56.287 0.027 0.000 0.940 101 K CB 0.191 32.550 32.500 -0.234 0.000 0.729 101 K HN 0.630 nan 8.250 nan 0.000 0.451 102 Q N 0.543 120.364 119.800 0.034 0.000 1.941 102 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 102 Q C 2.085 178.102 176.000 0.029 0.000 0.982 102 Q CA 1.584 57.401 55.803 0.024 0.000 0.839 102 Q CB -0.275 28.482 28.738 0.032 0.000 0.904 102 Q HN 0.323 nan 8.270 nan 0.000 0.427 103 Q N 0.397 120.221 119.800 0.040 0.000 2.364 103 Q HA -0.094 4.246 4.340 -0.001 0.000 0.209 103 Q C -0.243 175.778 176.000 0.035 0.000 0.977 103 Q CA 0.428 56.251 55.803 0.034 0.000 0.885 103 Q CB -0.269 28.490 28.738 0.036 0.000 0.941 103 Q HN 0.473 nan 8.270 nan 0.000 0.464 104 N N -0.369 118.359 118.700 0.047 0.000 2.671 104 N HA -0.221 4.519 4.740 -0.001 0.000 0.261 104 N C -1.260 174.281 175.510 0.051 0.000 1.053 104 N CA -0.074 53.007 53.050 0.052 0.000 0.732 104 N CB -0.448 38.058 38.487 0.032 0.000 0.887 104 N HN 0.332 nan 8.380 nan 0.000 0.546 105 A N 0.118 122.973 122.820 0.058 0.000 2.588 105 A HA 0.788 5.108 4.320 -0.001 0.000 0.290 105 A C -1.011 176.597 177.584 0.040 0.000 1.136 105 A CA -0.472 51.591 52.037 0.043 0.000 0.681 105 A CB 2.025 21.042 19.000 0.029 0.000 1.282 105 A HN 0.158 nan 8.150 nan 0.000 0.421 106 V N 1.547 121.479 119.914 0.030 0.000 2.569 106 V HA 0.482 4.602 4.120 -0.001 0.000 0.301 106 V C -0.641 175.472 176.094 0.032 0.000 1.044 106 V CA -0.563 61.750 62.300 0.022 0.000 0.874 106 V CB 1.503 33.340 31.823 0.024 0.000 1.002 106 V HN 0.911 nan 8.190 nan 0.000 0.424 110 S N 4.975 120.712 115.700 0.062 0.000 2.457 110 S HA 0.786 5.255 4.470 -0.001 0.000 0.289 110 S C -0.591 174.016 174.600 0.013 0.000 1.163 110 S CA -0.756 57.458 58.200 0.023 0.000 1.078 110 S CB 1.418 64.605 63.200 -0.022 0.000 0.987 110 S HN 0.534 nan 8.310 nan 0.000 0.482 111 I N 3.055 123.632 120.570 0.012 0.000 2.307 111 I HA 0.362 4.532 4.170 -0.001 0.000 0.289 111 I C -2.502 173.580 176.117 -0.058 0.000 1.021 111 I CA -2.741 58.566 61.300 0.011 0.000 1.224 111 I CB 0.124 38.153 38.000 0.049 0.000 1.376 111 I HN 0.345 nan 8.210 nan 0.000 0.470 112 P HA -0.025 nan 4.420 nan 0.000 0.263 112 P C 1.055 178.293 177.300 -0.102 0.000 1.175 112 P CA -0.057 62.883 63.100 -0.267 0.000 0.761 112 P CB 0.428 31.679 31.700 -0.748 0.000 0.794 113 R N 3.026 123.482 120.500 -0.074 0.000 2.193 113 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 113 R C -0.011 176.294 176.300 0.009 0.000 1.110 113 R CA 1.636 57.720 56.100 -0.026 0.000 0.988 113 R CB -0.674 29.604 30.300 -0.038 0.000 0.871 113 R HN 0.393 nan 8.270 nan 0.000 0.458 114 D N 1.712 122.129 120.400 0.029 0.000 2.336 114 D HA 0.053 4.693 4.640 -0.001 0.000 0.228 114 D C -0.341 176.037 176.300 0.131 0.000 1.120 114 D CA 0.236 54.268 54.000 0.054 0.000 0.839 114 D CB 0.383 41.262 40.800 0.131 0.000 0.932 114 D HN 0.095 nan 8.370 nan 0.000 0.509 115 T N 1.727 116.387 114.554 0.178 0.000 2.793 115 T HA -0.035 4.315 4.350 -0.001 0.000 0.289 115 T C 0.580 175.394 174.700 0.190 0.000 0.956 115 T CA 0.098 62.363 62.100 0.275 0.000 1.177 115 T CB 0.875 69.889 68.868 0.244 0.000 0.897 115 T HN 0.041 nan 8.240 nan 0.000 0.533 116 K N 3.223 123.731 120.400 0.180 0.000 2.448 116 K HA 0.349 4.668 4.320 -0.001 0.000 0.278 116 K C -0.413 176.221 176.600 0.057 0.000 1.009 116 K CA -0.233 56.135 56.287 0.134 0.000 0.995 116 K CB 0.366 32.862 32.500 -0.006 0.000 0.917 116 K HN 0.377 nan 8.250 nan 0.000 0.481 125 G N 2.214 111.083 108.800 0.115 0.000 3.481 125 G HA2 0.380 4.339 3.960 -0.001 0.000 0.180 125 G HA3 0.380 4.339 3.960 -0.001 0.000 0.180 125 G C -0.540 174.558 174.900 0.330 0.000 1.345 125 G CA -0.593 44.731 45.100 0.375 0.000 1.104 125 G HN 0.142 nan 8.290 nan 0.000 0.749 126 K N 0.555 121.110 120.400 0.259 0.000 2.326 126 K HA 0.354 4.673 4.320 -0.001 0.000 0.275 126 K C 0.869 177.518 176.600 0.083 0.000 1.018 126 K CA -0.277 56.083 56.287 0.121 0.000 0.962 126 K CB 2.499 35.002 32.500 0.007 0.000 0.953 126 K HN 0.320 nan 8.250 nan 0.000 0.475 127 I N 2.716 123.329 120.570 0.073 0.000 2.439 127 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 127 I C 1.958 178.100 176.117 0.042 0.000 1.139 127 I CA 1.102 62.435 61.300 0.054 0.000 1.438 127 I CB -0.072 37.961 38.000 0.055 0.000 1.085 127 I HN 0.760 nan 8.210 nan 0.000 0.427 128 N N 2.231 120.949 118.700 0.030 0.000 2.430 128 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 128 N C 1.474 177.006 175.510 0.036 0.000 1.032 128 N CA 1.547 54.606 53.050 0.015 0.000 0.893 128 N CB -0.277 38.203 38.487 -0.012 0.000 0.957 128 N HN 0.441 nan 8.380 nan 0.000 0.442 129 A N 0.603 123.450 122.820 0.045 0.000 2.123 129 A HA 0.013 4.333 4.320 -0.001 0.000 0.214 129 A C 2.348 179.974 177.584 0.070 0.000 1.152 129 A CA 0.968 53.039 52.037 0.058 0.000 0.728 129 A CB -0.633 18.398 19.000 0.051 0.000 0.814 129 A HN 0.579 nan 8.150 nan 0.000 0.464 130 S N -1.065 114.671 115.700 0.060 0.000 2.402 130 S HA -0.306 4.164 4.470 -0.001 0.000 0.233 130 S C 1.745 176.370 174.600 0.042 0.000 1.030 130 S CA 1.505 59.727 58.200 0.036 0.000 1.003 130 S CB -0.981 62.229 63.200 0.017 0.000 0.813 130 S HN 0.606 nan 8.310 nan 0.000 0.477 131 Y N 2.742 123.013 120.300 -0.049 0.000 2.538 131 Y HA -0.142 4.407 4.550 -0.001 0.000 0.287 131 Y C 2.310 178.182 175.900 -0.047 0.000 1.157 131 Y CA 1.083 59.147 58.100 -0.060 0.000 1.338 131 Y CB -0.451 37.978 38.460 -0.052 0.000 0.970 131 Y HN 0.327 nan 8.280 nan 0.000 0.564 132 S N -0.454 115.288 115.700 0.070 0.000 2.453 132 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 132 S C 0.970 175.544 174.600 -0.044 0.000 1.005 132 S CA 0.716 58.931 58.200 0.026 0.000 0.949 132 S CB -0.306 62.916 63.200 0.037 0.000 0.774 132 S HN 0.391 nan 8.310 nan 0.000 0.510 133 N N 1.354 120.010 118.700 -0.074 0.000 3.254 133 N HA 0.325 5.065 4.740 -0.001 0.000 0.308 133 N C 0.578 176.002 175.510 -0.142 0.000 1.281 133 N CA 0.384 53.381 53.050 -0.089 0.000 1.212 133 N CB -0.419 38.023 38.487 -0.075 0.000 1.478 133 N HN 0.329 nan 8.380 nan 0.000 0.548 134 G N 0.197 108.906 108.800 -0.151 0.000 2.182 134 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.248 134 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.248 134 G C 0.685 175.400 174.900 -0.309 0.000 1.042 134 G CA 0.203 45.196 45.100 -0.177 0.000 0.775 134 G HN 0.969 nan 8.290 nan 0.000 0.501 135 G N -0.942 107.542 108.800 -0.526 0.000 2.553 135 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.242 135 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.242 135 G C -0.667 173.686 174.900 -0.912 0.000 1.277 135 G CA 0.380 44.864 45.100 -1.027 0.000 0.910 135 G HN 0.746 nan 8.290 nan 0.000 0.576 136 P HA -0.184 nan 4.420 nan 0.000 0.219 136 P C 2.202 179.081 177.300 -0.702 0.000 1.151 136 P CA 2.795 65.428 63.100 -0.777 0.000 0.850 136 P CB -0.157 30.794 31.700 -1.248 0.000 0.784 137 S N -0.932 114.452 115.700 -0.526 0.000 2.359 137 S HA -0.193 4.277 4.470 -0.001 0.000 0.222 137 S C 2.210 176.664 174.600 -0.243 0.000 1.038 137 S CA 2.097 60.110 58.200 -0.312 0.000 1.051 137 S CB -1.539 61.543 63.200 -0.196 0.000 0.944 137 S HN 0.238 nan 8.310 nan 0.000 0.433 138 G N 0.211 108.870 108.800 -0.235 0.000 2.446 138 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 138 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 138 G C 1.574 176.401 174.900 -0.121 0.000 1.168 138 G CA 1.549 46.557 45.100 -0.153 0.000 0.771 138 G HN 0.599 nan 8.290 nan 0.000 0.551 139 T N 0.910 115.383 114.554 -0.136 0.000 2.788 139 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 139 T C 2.490 177.137 174.700 -0.089 0.000 1.044 139 T CA 1.198 63.255 62.100 -0.071 0.000 1.139 139 T CB -0.298 68.558 68.868 -0.021 0.000 0.867 139 T HN 0.059 nan 8.240 nan 0.000 0.454 140 V N 1.533 121.357 119.914 -0.150 0.000 2.343 140 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 140 V C 2.713 178.762 176.094 -0.076 0.000 1.051 140 V CA 1.817 64.050 62.300 -0.112 0.000 1.036 140 V CB -0.740 31.002 31.823 -0.135 0.000 0.654 140 V HN 0.450 nan 8.190 nan 0.000 0.451 141 S N 0.046 115.698 115.700 -0.081 0.000 2.383 141 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 141 S C 2.214 176.790 174.600 -0.039 0.000 1.026 141 S CA 1.274 59.440 58.200 -0.056 0.000 0.981 141 S CB -0.419 62.747 63.200 -0.057 0.000 0.818 141 S HN 0.650 nan 8.310 nan 0.000 0.472 142 A N 1.126 123.924 122.820 -0.037 0.000 1.877 142 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 142 A C 2.310 179.888 177.584 -0.009 0.000 1.186 142 A CA 1.525 53.552 52.037 -0.016 0.000 0.620 142 A CB -0.939 18.057 19.000 -0.006 0.000 0.822 142 A HN 0.342 nan 8.150 nan 0.000 0.443 143 V N -0.155 119.749 119.914 -0.016 0.000 2.626 143 V HA -0.196 3.924 4.120 -0.001 0.000 0.252 143 V C 2.511 178.593 176.094 -0.020 0.000 1.067 143 V CA 2.276 64.569 62.300 -0.012 0.000 1.081 143 V CB -0.586 31.222 31.823 -0.025 0.000 0.686 143 V HN 0.662 nan 8.190 nan 0.000 0.468 144 E N 0.606 120.788 120.200 -0.030 0.000 2.051 144 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 144 E C 2.261 178.851 176.600 -0.017 0.000 0.991 144 E CA 1.735 58.117 56.400 -0.031 0.000 0.799 144 E CB -0.224 29.455 29.700 -0.035 0.000 0.748 144 E HN 0.541 nan 8.360 nan 0.000 0.449 145 K N -0.414 119.978 120.400 -0.013 0.000 2.062 145 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 145 K C 1.015 177.617 176.600 0.003 0.000 1.051 145 K CA 0.307 56.590 56.287 -0.006 0.000 0.941 145 K CB -0.217 32.278 32.500 -0.008 0.000 0.719 145 K HN 0.108 nan 8.250 nan 0.000 0.440 149 G N 0.979 109.791 108.800 0.020 0.000 2.545 149 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.217 149 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.217 149 G C 0.528 175.438 174.900 0.015 0.000 1.218 149 G CA 1.246 46.359 45.100 0.022 0.000 0.787 149 G HN 0.291 nan 8.290 nan 0.000 0.571 150 V N 3.752 123.678 119.914 0.020 0.000 2.557 150 V HA 0.204 4.324 4.120 -0.001 0.000 0.301 150 V C -1.506 174.556 176.094 -0.053 0.000 1.026 150 V CA -0.888 61.403 62.300 -0.015 0.000 1.137 150 V CB 0.752 32.549 31.823 -0.042 0.000 0.917 150 V HN 0.338 nan 8.190 nan 0.000 0.484 151 P HA 0.409 nan 4.420 nan 0.000 0.298 151 P C -1.041 176.202 177.300 -0.095 0.000 1.314 151 P CA -0.483 62.578 63.100 -0.064 0.000 0.854 151 P CB 1.883 33.556 31.700 -0.045 0.000 1.019 152 V N 3.792 123.652 119.914 -0.090 0.000 2.318 152 V HA 0.073 4.193 4.120 -0.001 0.000 0.271 152 V C 0.853 176.893 176.094 -0.090 0.000 1.030 152 V CA 0.023 62.270 62.300 -0.088 0.000 0.844 152 V CB 0.424 32.209 31.823 -0.065 0.000 1.015 152 V HN 0.444 nan 8.190 nan 0.000 0.460 153 D N 2.992 123.314 120.400 -0.130 0.000 2.087 153 D HA -0.022 4.618 4.640 -0.001 0.000 0.203 153 D C 0.096 176.124 176.300 -0.454 0.000 0.976 153 D CA 1.865 55.648 54.000 -0.361 0.000 0.865 153 D CB -0.043 40.476 40.800 -0.468 0.000 1.005 153 D HN 0.579 nan 8.370 nan 0.000 0.449 154 Y N -1.137 119.205 120.300 0.070 0.000 2.568 154 Y HA 0.499 5.050 4.550 0.001 0.000 0.327 154 Y C -0.288 175.666 175.900 0.091 0.000 1.163 154 Y CA -1.507 56.595 58.100 0.003 0.000 1.219 154 Y CB 0.962 39.384 38.460 -0.063 0.000 1.308 154 Y HN -0.025 nan 8.280 nan 0.000 0.503 155 F N -0.785 119.251 119.950 0.143 0.000 2.645 155 F HA 0.860 5.387 4.527 0.000 0.000 0.310 155 F C -2.160 173.644 175.800 0.007 0.000 1.102 155 F CA -1.920 56.113 58.000 0.056 0.000 0.952 155 F CB 1.118 40.122 39.000 0.006 0.000 1.326 155 F HN 0.176 nan 8.300 nan 0.000 0.456 156 I N 2.081 122.834 120.570 0.305 0.000 2.512 156 I HA 0.527 4.697 4.170 -0.001 0.000 0.287 156 I C -0.705 175.526 176.117 0.189 0.000 1.069 156 I CA -0.408 60.959 61.300 0.112 0.000 1.056 156 I CB 1.915 39.979 38.000 0.107 0.000 1.229 156 I HN 0.753 nan 8.210 nan 0.000 0.429 157 S N 6.795 122.571 115.700 0.126 0.000 2.502 157 S HA 0.940 5.410 4.470 -0.001 0.000 0.304 157 S C -0.888 173.774 174.600 0.102 0.000 1.097 157 S CA -0.417 57.868 58.200 0.142 0.000 1.045 157 S CB 0.643 63.969 63.200 0.209 0.000 1.019 157 S HN 0.455 nan 8.310 nan 0.000 0.481 158 I N 1.968 122.623 120.570 0.142 0.000 2.722 158 I HA 0.668 4.837 4.170 -0.001 0.000 0.295 158 I C -0.540 175.653 176.117 0.127 0.000 1.161 158 I CA -0.987 60.425 61.300 0.188 0.000 1.032 158 I CB 1.681 39.863 38.000 0.303 0.000 1.244 158 I HN 0.610 nan 8.210 nan 0.000 0.421 162 G N 0.434 109.327 108.800 0.155 0.000 2.673 162 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.208 162 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.208 162 G C 1.211 176.222 174.900 0.186 0.000 1.128 162 G CA 0.119 45.318 45.100 0.165 0.000 0.805 162 G HN 0.118 nan 8.290 nan 0.000 0.526 163 F N 2.027 122.023 119.950 0.075 0.000 2.060 163 F HA 0.110 4.637 4.527 0.000 0.000 0.295 163 F C 2.577 178.408 175.800 0.051 0.000 1.120 163 F CA 1.693 59.734 58.000 0.068 0.000 1.205 163 F CB -0.167 38.868 39.000 0.058 0.000 0.986 163 F HN -0.033 nan 8.300 nan 0.000 0.470 164 K N -0.053 120.371 120.400 0.041 0.000 2.074 164 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 164 K C 1.674 178.208 176.600 -0.109 0.000 1.048 164 K CA 1.890 58.134 56.287 -0.072 0.000 0.926 164 K CB -0.401 32.139 32.500 0.067 0.000 0.713 164 K HN 0.300 nan 8.250 nan 0.000 0.444 165 D N 0.581 120.952 120.400 -0.049 0.000 2.183 165 D HA -0.106 4.534 4.640 -0.001 0.000 0.203 165 D C 1.724 177.968 176.300 -0.094 0.000 0.969 165 D CA 0.483 54.452 54.000 -0.052 0.000 0.842 165 D CB -0.105 40.687 40.800 -0.013 0.000 0.957 165 D HN 0.018 nan 8.370 nan 0.000 0.484 166 L N 1.047 122.197 121.223 -0.121 0.000 1.994 166 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 166 L C 2.306 179.070 176.870 -0.177 0.000 1.071 166 L CA 1.482 56.236 54.840 -0.144 0.000 0.745 166 L CB -0.844 41.145 42.059 -0.116 0.000 0.892 166 L HN 0.057 nan 8.230 nan 0.000 0.431 167 V N -2.846 116.899 119.914 -0.281 0.000 2.332 167 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 167 V C 2.228 178.230 176.094 -0.153 0.000 1.055 167 V CA 2.055 64.202 62.300 -0.255 0.000 1.038 167 V CB -1.258 30.340 31.823 -0.375 0.000 0.651 167 V HN 0.382 nan 8.190 nan 0.000 0.450 168 D N 1.096 121.416 120.400 -0.133 0.000 2.144 168 D HA 0.012 4.652 4.640 -0.001 0.000 0.200 168 D C 2.251 178.509 176.300 -0.070 0.000 0.978 168 D CA 1.832 55.781 54.000 -0.084 0.000 0.833 168 D CB -0.323 40.437 40.800 -0.065 0.000 0.961 168 D HN 0.564 nan 8.370 nan 0.000 0.470 169 A N 0.130 122.904 122.820 -0.076 0.000 1.968 169 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 169 A C 2.204 179.753 177.584 -0.059 0.000 1.169 169 A CA 0.637 52.635 52.037 -0.065 0.000 0.638 169 A CB -0.410 18.546 19.000 -0.074 0.000 0.812 169 A HN 0.169 nan 8.150 nan 0.000 0.446 170 V N -0.515 119.359 119.914 -0.067 0.000 3.510 170 V HA 0.241 4.360 4.120 -0.001 0.000 0.270 170 V C 1.510 177.578 176.094 -0.044 0.000 1.201 170 V CA 1.226 63.495 62.300 -0.052 0.000 1.166 170 V CB -0.712 31.076 31.823 -0.058 0.000 0.825 170 V HN 1.149 nan 8.190 nan 0.000 0.484 171 G N -0.522 108.249 108.800 -0.048 0.000 2.142 171 G HA2 0.105 4.065 3.960 -0.001 0.000 0.225 171 G HA3 0.105 4.065 3.960 -0.001 0.000 0.225 171 G C 0.716 175.591 174.900 -0.041 0.000 1.015 171 G CA 0.118 45.194 45.100 -0.040 0.000 0.716 171 G HN 1.795 nan 8.290 nan 0.000 0.508 172 G N -1.767 107.000 108.800 -0.055 0.000 2.712 172 G HA2 0.256 4.216 3.960 -0.001 0.000 0.683 172 G HA3 0.256 4.216 3.960 -0.001 0.000 0.683 172 G C -0.651 174.215 174.900 -0.056 0.000 1.320 172 G CA 0.006 45.072 45.100 -0.056 0.000 0.847 172 G HN 1.416 nan 8.290 nan 0.000 0.553 173 I N -0.368 120.168 120.570 -0.058 0.000 2.934 173 I HA 0.771 4.940 4.170 -0.001 0.000 0.306 173 I C 0.260 176.346 176.117 -0.051 0.000 1.110 173 I CA -0.508 60.761 61.300 -0.052 0.000 1.019 173 I CB 2.657 40.621 38.000 -0.061 0.000 1.227 173 I HN 0.726 nan 8.210 nan 0.000 0.434 174 T N 4.306 118.837 114.554 -0.038 0.000 2.840 174 T HA 0.693 5.043 4.350 -0.001 0.000 0.287 174 T C -0.965 173.718 174.700 -0.028 0.000 0.991 174 T CA -0.531 61.549 62.100 -0.034 0.000 0.964 174 T CB 1.120 69.984 68.868 -0.007 0.000 0.954 174 T HN 0.465 nan 8.240 nan 0.000 0.438 175 V N 1.160 121.035 119.914 -0.064 0.000 2.962 175 V HA 0.679 4.799 4.120 -0.001 0.000 0.313 175 V C -1.258 174.840 176.094 0.007 0.000 1.099 175 V CA -1.399 60.883 62.300 -0.029 0.000 0.971 175 V CB 1.771 33.533 31.823 -0.101 0.000 1.028 175 V HN 0.787 nan 8.190 nan 0.000 0.430 176 Y N 3.164 123.464 120.300 0.001 0.000 2.452 176 Y HA 0.547 5.097 4.550 -0.001 0.000 0.348 176 Y C 0.180 176.114 175.900 0.057 0.000 0.985 176 Y CA -0.159 57.955 58.100 0.023 0.000 1.214 176 Y CB 0.689 39.166 38.460 0.029 0.000 1.136 176 Y HN 0.937 nan 8.280 nan 0.000 0.523 177 N N 4.100 122.496 118.700 -0.507 0.000 2.422 177 N HA 0.143 4.883 4.740 -0.001 0.000 0.266 177 N C -0.813 174.384 175.510 -0.522 0.000 1.007 177 N CA -0.541 52.349 53.050 -0.268 0.000 0.941 177 N CB 0.746 39.180 38.487 -0.087 0.000 1.115 177 N HN 0.619 nan 8.380 nan 0.000 0.492 178 D N 2.605 122.882 120.400 -0.205 0.000 2.463 178 D HA 0.179 4.819 4.640 -0.001 0.000 0.224 178 D C -0.428 175.884 176.300 0.019 0.000 1.174 178 D CA -0.163 53.808 54.000 -0.048 0.000 0.829 178 D CB -0.114 40.868 40.800 0.303 0.000 0.993 178 D HN 0.344 nan 8.370 nan 0.000 0.497 179 I N 0.840 121.406 120.570 -0.008 0.000 2.586 179 I HA 0.125 4.295 4.170 -0.001 0.000 0.281 179 I C -1.172 174.963 176.117 0.030 0.000 1.145 179 I CA -0.828 60.484 61.300 0.020 0.000 1.073 179 I CB 1.369 39.382 38.000 0.021 0.000 1.238 179 I HN -0.138 nan 8.210 nan 0.000 0.461 180 D N 7.488 127.911 120.400 0.039 0.000 2.660 180 D HA -0.045 4.595 4.640 -0.001 0.000 0.253 180 D C 0.236 176.592 176.300 0.093 0.000 1.256 180 D CA 0.799 54.839 54.000 0.065 0.000 0.914 180 D CB 0.673 41.504 40.800 0.051 0.000 1.137 180 D HN 0.639 nan 8.370 nan 0.000 0.542 181 L N 3.402 124.723 121.223 0.163 0.000 2.965 181 L HA 0.080 4.419 4.340 -0.001 0.000 0.254 181 L C 1.111 178.135 176.870 0.257 0.000 1.220 181 L CA -0.174 54.794 54.840 0.215 0.000 1.023 181 L CB 0.318 42.529 42.059 0.253 0.000 1.355 181 L HN 0.192 nan 8.230 nan 0.000 0.545 182 T N 0.296 114.947 114.554 0.162 0.000 4.729 182 T HA -0.014 4.336 4.350 -0.001 0.000 0.219 182 T C 1.004 175.735 174.700 0.052 0.000 0.849 182 T CA 0.623 62.773 62.100 0.082 0.000 0.968 182 T CB -0.116 68.782 68.868 0.050 0.000 1.436 182 T HN 0.363 nan 8.240 nan 0.000 1.056 183 E N -0.021 120.221 120.200 0.069 0.000 2.661 183 E HA 0.105 4.455 4.350 -0.001 0.000 0.202 183 E C 1.533 178.158 176.600 0.043 0.000 0.911 183 E CA 0.077 56.506 56.400 0.048 0.000 1.581 183 E CB 0.270 30.008 29.700 0.062 0.000 1.667 183 E HN 0.267 nan 8.360 nan 0.000 0.911 184 V N 1.123 121.090 119.914 0.088 0.000 2.300 184 V HA 0.067 4.187 4.120 -0.001 0.000 0.233 184 V C 0.934 176.986 176.094 -0.071 0.000 1.052 184 V CA 1.049 63.399 62.300 0.083 0.000 1.026 184 V CB -0.302 31.685 31.823 0.274 0.000 0.661 184 V HN 0.243 nan 8.190 nan 0.000 0.470 185 N N 0.206 118.722 118.700 -0.308 0.000 2.362 185 N HA 0.115 4.855 4.740 -0.001 0.000 0.298 185 N C 0.829 176.052 175.510 -0.477 0.000 1.048 185 N CA 0.503 53.192 53.050 -0.601 0.000 0.858 185 N CB 1.938 39.621 38.487 -1.340 0.000 1.218 185 N HN 0.287 nan 8.380 nan 0.000 0.488 186 S N 2.545 118.080 115.700 -0.276 0.000 2.595 186 S HA -0.005 4.465 4.470 -0.001 0.000 0.235 186 S C 0.856 175.373 174.600 -0.138 0.000 0.974 186 S CA 0.764 58.873 58.200 -0.152 0.000 0.942 186 S CB -0.114 63.027 63.200 -0.098 0.000 0.766 186 S HN 0.621 nan 8.310 nan 0.000 0.536 187 K N -0.017 120.235 120.400 -0.247 0.000 2.361 187 K HA 0.229 4.549 4.320 -0.001 0.000 0.194 187 K C -0.445 176.207 176.600 0.086 0.000 1.032 187 K CA 0.001 56.224 56.287 -0.106 0.000 1.048 187 K CB 0.038 32.463 32.500 -0.124 0.000 0.842 187 K HN 0.351 nan 8.250 nan 0.000 0.526 188 F N 2.312 122.277 119.950 0.025 0.000 2.727 188 F HA 0.033 4.559 4.527 -0.001 0.000 0.349 188 F C 0.824 176.641 175.800 0.028 0.000 1.172 188 F CA -1.361 56.672 58.000 0.054 0.000 1.355 188 F CB -1.636 37.445 39.000 0.135 0.000 1.546 188 F HN -0.245 nan 8.300 nan 0.000 0.596 189 V N -1.683 118.327 119.914 0.159 0.000 3.336 189 V HA 0.387 4.507 4.120 -0.001 0.000 0.304 189 V C 0.557 176.665 176.094 0.024 0.000 1.073 189 V CA -1.493 60.853 62.300 0.076 0.000 1.074 189 V CB 0.834 32.679 31.823 0.038 0.000 1.161 189 V HN 0.173 nan 8.190 nan 0.000 0.460 190 K N 1.069 121.462 120.400 -0.011 0.000 2.270 190 K HA 0.607 4.927 4.320 -0.001 0.000 0.276 190 K C 0.406 176.927 176.600 -0.132 0.000 1.023 190 K CA 0.693 56.925 56.287 -0.092 0.000 0.955 190 K CB 0.813 33.289 32.500 -0.041 0.000 0.975 190 K HN 1.431 nan 8.250 nan 0.000 0.471 191 G N 1.902 110.493 108.800 -0.350 0.000 2.352 191 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.324 191 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.324 191 G C -1.258 173.490 174.900 -0.254 0.000 1.249 191 G CA -1.031 43.935 45.100 -0.223 0.000 1.053 191 G HN 0.671 nan 8.290 nan 0.000 0.492 192 N N 1.034 119.735 118.700 0.002 0.000 2.488 192 N HA 0.558 5.298 4.740 -0.001 0.000 0.274 192 N C 0.155 175.651 175.510 -0.022 0.000 1.111 192 N CA -0.075 52.992 53.050 0.028 0.000 0.974 192 N CB 1.138 39.680 38.487 0.092 0.000 1.089 192 N HN 0.774 nan 8.380 nan 0.000 0.465 193 I N -0.982 119.557 120.570 -0.052 0.000 2.686 193 I HA 0.485 4.655 4.170 -0.001 0.000 0.295 193 I C -0.416 175.665 176.117 -0.060 0.000 1.114 193 I CA -0.814 60.460 61.300 -0.043 0.000 1.038 193 I CB 1.211 39.194 38.000 -0.028 0.000 1.238 193 I HN 0.417 nan 8.210 nan 0.000 0.420 194 T N 4.466 118.998 114.554 -0.036 0.000 2.867 194 T HA 0.814 5.164 4.350 -0.001 0.000 0.282 194 T C -0.313 174.366 174.700 -0.035 0.000 1.000 194 T CA -0.678 61.397 62.100 -0.041 0.000 1.042 194 T CB 1.705 70.558 68.868 -0.025 0.000 0.973 194 T HN 0.624 nan 8.240 nan 0.000 0.465 195 L N 3.038 124.231 121.223 -0.050 0.000 2.381 195 L HA 0.549 4.888 4.340 -0.001 0.000 0.268 195 L C 0.084 176.938 176.870 -0.025 0.000 0.997 195 L CA -1.234 53.594 54.840 -0.021 0.000 0.818 195 L CB 1.969 43.997 42.059 -0.051 0.000 1.310 195 L HN 0.850 nan 8.230 nan 0.000 0.416 196 N N 0.804 119.501 118.700 -0.005 0.000 2.593 196 N HA 0.339 5.078 4.740 -0.001 0.000 0.304 196 N C 1.014 176.509 175.510 -0.025 0.000 1.296 196 N CA -0.152 52.883 53.050 -0.025 0.000 0.950 196 N CB 0.040 38.517 38.487 -0.016 0.000 1.127 196 N HN 0.519 nan 8.380 nan 0.000 0.587 197 G N -0.910 107.863 108.800 -0.045 0.000 2.514 197 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 197 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 197 G C 1.105 176.042 174.900 0.062 0.000 1.198 197 G CA 1.880 46.951 45.100 -0.049 0.000 0.780 197 G HN 0.630 nan 8.290 nan 0.000 0.565 198 T N 1.222 115.820 114.554 0.073 0.000 2.684 198 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 198 T C 2.003 176.804 174.700 0.169 0.000 1.036 198 T CA 1.542 63.709 62.100 0.112 0.000 1.148 198 T CB -0.400 68.510 68.868 0.071 0.000 0.863 198 T HN 0.252 nan 8.240 nan 0.000 0.436 199 D N 1.720 122.214 120.400 0.158 0.000 2.103 199 D HA -0.125 4.515 4.640 -0.001 0.000 0.190 199 D C 2.503 179.023 176.300 0.367 0.000 0.997 199 D CA 1.530 55.698 54.000 0.280 0.000 0.833 199 D CB -0.766 40.171 40.800 0.228 0.000 0.961 199 D HN 0.405 nan 8.370 nan 0.000 0.447 200 A N 1.175 124.142 122.820 0.244 0.000 1.869 200 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 200 A C 2.260 180.112 177.584 0.446 0.000 1.203 200 A CA 1.893 54.108 52.037 0.296 0.000 0.638 200 A CB -1.065 18.048 19.000 0.188 0.000 0.831 200 A HN 0.257 nan 8.150 nan 0.000 0.450 201 L N -0.300 121.215 121.223 0.488 0.000 2.079 201 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 201 L C 2.587 179.584 176.870 0.212 0.000 1.081 201 L CA 2.732 57.786 54.840 0.356 0.000 0.752 201 L CB -0.711 41.544 42.059 0.326 0.000 0.896 201 L HN 0.661 nan 8.230 nan 0.000 0.433 202 Q N -2.119 117.840 119.800 0.265 0.000 2.079 202 Q HA -0.272 4.067 4.340 -0.001 0.000 0.200 202 Q C 2.281 178.439 176.000 0.263 0.000 0.974 202 Q CA 1.756 57.718 55.803 0.265 0.000 0.840 202 Q CB -0.417 28.519 28.738 0.331 0.000 0.898 202 Q HN 0.605 nan 8.270 nan 0.000 0.430 203 Y N 0.640 121.008 120.300 0.113 0.000 2.081 203 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 203 Y C 2.025 177.818 175.900 -0.178 0.000 1.163 203 Y CA 1.973 59.898 58.100 -0.292 0.000 1.135 203 Y CB -0.470 37.771 38.460 -0.365 0.000 0.970 203 Y HN -0.011 nan 8.280 nan 0.000 0.498 204 V N 0.621 120.534 119.914 -0.002 0.000 2.407 204 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 204 V C 2.163 178.170 176.094 -0.146 0.000 1.055 204 V CA 2.189 64.420 62.300 -0.115 0.000 1.049 204 V CB -0.643 31.143 31.823 -0.061 0.000 0.662 204 V HN 0.317 nan 8.190 nan 0.000 0.455 205 R N -0.466 119.989 120.500 -0.076 0.000 2.323 205 R HA 0.183 4.523 4.340 -0.001 0.000 0.198 205 R C 0.539 176.799 176.300 -0.066 0.000 0.988 205 R CA 0.087 56.148 56.100 -0.065 0.000 1.041 205 R CB -0.204 30.088 30.300 -0.015 0.000 0.926 205 R HN 0.435 nan 8.270 nan 0.000 0.476 206 I N 0.630 121.138 120.570 -0.104 0.000 2.754 206 I HA -0.069 4.101 4.170 -0.001 0.000 0.285 206 I C 1.339 177.389 176.117 -0.111 0.000 1.166 206 I CA 0.604 61.853 61.300 -0.085 0.000 1.417 206 I CB 0.799 38.719 38.000 -0.133 0.000 1.382 206 I HN 0.125 nan 8.210 nan 0.000 0.588 207 R N 2.103 122.556 120.500 -0.078 0.000 4.019 207 R HA 0.154 4.494 4.340 -0.001 0.000 0.140 207 R C 2.087 178.304 176.300 -0.137 0.000 1.486 207 R CA -0.480 55.529 56.100 -0.152 0.000 1.119 207 R CB -0.292 29.864 30.300 -0.241 0.000 1.357 207 R HN 0.579 nan 8.270 nan 0.000 0.449 208 H N 1.673 120.728 119.070 -0.026 0.000 2.265 208 H HA -0.122 4.433 4.556 -0.001 0.000 0.295 208 H C 1.676 176.998 175.328 -0.010 0.000 1.084 208 H CA 1.902 57.940 56.048 -0.015 0.000 1.261 208 H CB -0.001 29.755 29.762 -0.009 0.000 1.360 208 H HN 0.186 nan 8.280 nan 0.000 0.487 209 E N 0.616 120.893 120.200 0.130 0.000 2.284 209 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 209 E C 0.520 177.141 176.600 0.034 0.000 1.008 209 E CA 0.869 57.313 56.400 0.074 0.000 0.829 209 E CB -0.134 29.612 29.700 0.076 0.000 0.744 209 E HN 0.298 nan 8.360 nan 0.000 0.491 210 D N -0.220 120.181 120.400 0.001 0.000 2.396 210 D HA 0.044 4.684 4.640 -0.001 0.000 0.225 210 D C -1.894 174.406 176.300 0.000 0.000 1.121 210 D CA -2.424 51.564 54.000 -0.020 0.000 0.853 210 D CB 0.993 41.749 40.800 -0.072 0.000 1.043 210 D HN -0.069 nan 8.370 nan 0.000 0.500 211 P HA -0.011 nan 4.420 nan 0.000 0.251 211 P C 0.441 177.756 177.300 0.024 0.000 1.251 211 P CA 0.260 63.373 63.100 0.021 0.000 0.763 211 P CB 0.201 31.915 31.700 0.023 0.000 1.067 212 R N -1.045 119.476 120.500 0.035 0.000 2.397 212 R HA 0.284 4.624 4.340 -0.001 0.000 0.241 212 R C 1.456 177.802 176.300 0.076 0.000 0.914 212 R CA 0.413 56.558 56.100 0.076 0.000 1.071 212 R CB 0.060 30.455 30.300 0.160 0.000 1.116 212 R HN 0.154 nan 8.270 nan 0.000 0.524 213 G N 1.999 110.811 108.800 0.021 0.000 2.574 213 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.282 213 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.282 213 G C 0.517 175.418 174.900 0.001 0.000 1.257 213 G CA 0.437 45.533 45.100 -0.007 0.000 0.956 213 G HN 0.337 nan 8.290 nan 0.000 0.560 214 D N -0.654 119.746 120.400 -0.000 0.000 2.157 214 D HA -0.173 4.467 4.640 -0.001 0.000 0.191 214 D C 2.286 178.601 176.300 0.025 0.000 1.004 214 D CA 2.387 56.381 54.000 -0.009 0.000 0.854 214 D CB -0.182 40.618 40.800 0.000 0.000 0.936 214 D HN 0.407 nan 8.370 nan 0.000 0.446 215 F N 1.171 121.090 119.950 -0.052 0.000 2.161 215 F HA -0.103 4.423 4.527 -0.000 0.000 0.300 215 F C 2.183 177.951 175.800 -0.052 0.000 1.089 215 F CA 2.153 60.128 58.000 -0.042 0.000 1.282 215 F CB -0.538 38.446 39.000 -0.027 0.000 1.010 215 F HN -0.009 nan 8.300 nan 0.000 0.485 216 G N 0.121 108.963 108.800 0.071 0.000 2.459 216 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 216 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 216 G C 1.849 176.632 174.900 -0.194 0.000 1.183 216 G CA 0.832 45.903 45.100 -0.048 0.000 0.776 216 G HN 0.329 nan 8.290 nan 0.000 0.552 217 R N -0.663 119.734 120.500 -0.173 0.000 2.081 217 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 217 R C 2.712 178.888 176.300 -0.206 0.000 1.131 217 R CA 1.272 57.253 56.100 -0.197 0.000 0.960 217 R CB -0.233 29.970 30.300 -0.161 0.000 0.856 217 R HN 0.265 nan 8.270 nan 0.000 0.436 218 Q N 0.389 120.057 119.800 -0.220 0.000 2.226 218 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 218 Q C 1.359 177.196 176.000 -0.271 0.000 0.975 218 Q CA 1.355 57.025 55.803 -0.222 0.000 0.866 218 Q CB -0.068 28.541 28.738 -0.216 0.000 0.915 218 Q HN 0.367 nan 8.270 nan 0.000 0.440 219 D N -0.357 119.820 120.400 -0.373 0.000 2.183 219 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 219 D C 1.688 177.892 176.300 -0.160 0.000 0.962 219 D CA 0.450 54.253 54.000 -0.329 0.000 0.849 219 D CB 0.331 40.861 40.800 -0.450 0.000 0.978 219 D HN 0.181 nan 8.370 nan 0.000 0.488 220 R N 0.408 120.802 120.500 -0.177 0.000 2.062 220 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 220 R C 2.492 178.781 176.300 -0.017 0.000 1.128 220 R CA 0.979 57.003 56.100 -0.127 0.000 0.960 220 R CB -0.333 29.711 30.300 -0.426 0.000 0.855 220 R HN 0.285 nan 8.270 nan 0.000 0.432 221 Q N 1.220 120.974 119.800 -0.077 0.000 2.181 221 Q HA -0.223 4.116 4.340 -0.001 0.000 0.205 221 Q C 2.162 178.166 176.000 0.008 0.000 0.980 221 Q CA 1.532 57.312 55.803 -0.038 0.000 0.862 221 Q CB -0.052 28.633 28.738 -0.089 0.000 0.905 221 Q HN 0.225 nan 8.270 nan 0.000 0.429 222 R N 0.018 120.507 120.500 -0.017 0.000 2.062 222 R HA -0.126 4.214 4.340 -0.001 0.000 0.229 222 R C 1.413 177.740 176.300 0.045 0.000 1.128 222 R CA 1.660 57.762 56.100 0.004 0.000 0.960 222 R CB -0.156 30.122 30.300 -0.036 0.000 0.855 222 R HN 0.292 nan 8.270 nan 0.000 0.432 223 D N 0.436 120.873 120.400 0.060 0.000 2.158 223 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 223 D C 1.950 178.313 176.300 0.105 0.000 0.995 223 D CA 1.104 55.161 54.000 0.095 0.000 0.846 223 D CB -0.172 40.715 40.800 0.145 0.000 0.941 223 D HN 0.101 nan 8.370 nan 0.000 0.456 224 V N 0.979 120.978 119.914 0.142 0.000 2.307 224 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 224 V C 2.485 178.667 176.094 0.146 0.000 1.045 224 V CA 1.033 63.430 62.300 0.163 0.000 1.024 224 V CB -0.295 31.694 31.823 0.276 0.000 0.651 224 V HN 0.190 nan 8.190 nan 0.000 0.449 225 I N -0.312 120.341 120.570 0.139 0.000 2.208 225 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 225 I C 2.209 178.379 176.117 0.089 0.000 1.097 225 I CA 1.330 62.706 61.300 0.126 0.000 1.363 225 I CB -0.345 37.715 38.000 0.100 0.000 1.051 225 I HN 0.236 nan 8.210 nan 0.000 0.413 226 I N 0.823 121.437 120.570 0.073 0.000 2.439 226 I HA -0.095 4.074 4.170 -0.001 0.000 0.251 226 I C 2.666 178.812 176.117 0.049 0.000 1.139 226 I CA 1.322 62.657 61.300 0.058 0.000 1.438 226 I CB -2.024 36.008 38.000 0.053 0.000 1.085 226 I HN 0.199 nan 8.210 nan 0.000 0.427 227 G N 1.188 110.017 108.800 0.049 0.000 2.418 227 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 227 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 227 G C 1.827 176.737 174.900 0.017 0.000 1.158 227 G CA 0.380 45.497 45.100 0.027 0.000 0.771 227 G HN 0.318 nan 8.290 nan 0.000 0.545 228 I N 1.263 121.848 120.570 0.025 0.000 2.202 228 I HA -0.159 4.011 4.170 -0.001 0.000 0.242 228 I C 3.300 179.427 176.117 0.017 0.000 1.091 228 I CA 0.948 62.254 61.300 0.009 0.000 1.368 228 I CB -0.231 37.785 38.000 0.026 0.000 1.058 228 I HN 0.250 nan 8.210 nan 0.000 0.410 229 A N 0.809 123.650 122.820 0.036 0.000 1.940 229 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 229 A C 1.999 179.600 177.584 0.028 0.000 1.176 229 A CA 2.235 54.293 52.037 0.035 0.000 0.631 229 A CB -0.808 18.221 19.000 0.049 0.000 0.814 229 A HN 0.406 nan 8.150 nan 0.000 0.446 230 N N -0.159 118.557 118.700 0.027 0.000 2.120 230 N HA -0.098 4.641 4.740 -0.001 0.000 0.188 230 N C 1.509 177.028 175.510 0.015 0.000 1.024 230 N CA 1.257 54.321 53.050 0.023 0.000 0.852 230 N CB -0.079 38.422 38.487 0.023 0.000 1.003 230 N HN 0.278 nan 8.380 nan 0.000 0.424 231 K N 0.016 120.420 120.400 0.007 0.000 2.432 231 K HA 0.125 4.445 4.320 -0.001 0.000 0.196 231 K C 1.340 177.942 176.600 0.003 0.000 1.038 231 K CA 0.186 56.473 56.287 -0.000 0.000 0.986 231 K CB -0.029 32.464 32.500 -0.013 0.000 0.782 231 K HN 0.104 nan 8.250 nan 0.000 0.485 232 V N 1.885 121.801 119.914 0.005 0.000 3.041 232 V HA -0.076 4.044 4.120 -0.001 0.000 0.260 232 V C 1.688 177.788 176.094 0.010 0.000 1.105 232 V CA 1.053 63.355 62.300 0.004 0.000 1.125 232 V CB -0.478 31.343 31.823 -0.003 0.000 0.730 232 V HN 0.286 nan 8.190 nan 0.000 0.479 233 I N -3.449 117.131 120.570 0.016 0.000 3.654 233 I HA 0.411 4.580 4.170 -0.001 0.000 0.337 233 I C 0.505 176.635 176.117 0.021 0.000 1.568 233 I CA -0.062 61.250 61.300 0.020 0.000 1.115 233 I CB 0.240 38.255 38.000 0.026 0.000 1.300 233 I HN -0.007 nan 8.210 nan 0.000 0.471 234 S N 0.447 116.158 115.700 0.019 0.000 2.505 234 S HA 0.212 4.682 4.470 -0.001 0.000 0.273 234 S C 0.794 175.406 174.600 0.019 0.000 1.123 234 S CA -0.361 57.848 58.200 0.016 0.000 1.006 234 S CB 1.133 64.339 63.200 0.010 0.000 1.243 234 S HN 0.355 nan 8.310 nan 0.000 0.498 235 S N 0.766 116.474 115.700 0.013 0.000 2.967 235 S HA 0.214 4.684 4.470 -0.001 0.000 0.254 235 S C 0.073 174.682 174.600 0.015 0.000 1.089 235 S CA -0.275 57.933 58.200 0.013 0.000 1.183 235 S CB -1.082 62.121 63.200 0.005 0.000 0.848 235 S HN 0.463 nan 8.310 nan 0.000 0.477 236 S N -0.887 114.830 115.700 0.027 0.000 2.998 236 S HA 0.258 4.728 4.470 -0.001 0.000 0.256 236 S C 1.395 176.046 174.600 0.086 0.000 0.970 236 S CA -0.214 58.009 58.200 0.039 0.000 1.238 236 S CB 0.476 63.688 63.200 0.020 0.000 1.170 236 S HN 0.560 nan 8.310 nan 0.000 0.663 237 G N 1.824 110.673 108.800 0.081 0.000 2.679 237 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.214 237 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.214 237 G C 0.833 175.869 174.900 0.227 0.000 1.315 237 G CA 1.088 46.246 45.100 0.096 0.000 0.836 237 G HN 0.365 nan 8.290 nan 0.000 0.580 238 V N 1.574 121.611 119.914 0.205 0.000 3.514 238 V HA 0.116 4.235 4.120 -0.001 0.000 0.301 238 V C 2.087 178.302 176.094 0.201 0.000 1.346 238 V CA 1.217 63.715 62.300 0.330 0.000 1.156 238 V CB 0.196 32.124 31.823 0.175 0.000 1.029 238 V HN 0.615 nan 8.190 nan 0.000 0.428 239 S N -0.234 115.538 115.700 0.119 0.000 2.641 239 S HA 0.090 4.559 4.470 -0.001 0.000 0.239 239 S C 1.425 175.986 174.600 -0.064 0.000 1.081 239 S CA 0.573 58.778 58.200 0.007 0.000 0.904 239 S CB -0.135 63.072 63.200 0.011 0.000 0.803 239 S HN 0.477 nan 8.310 nan 0.000 0.510 240 N N 0.567 119.251 118.700 -0.027 0.000 2.170 240 N HA 0.238 4.978 4.740 -0.001 0.000 0.222 240 N C 0.734 176.205 175.510 -0.065 0.000 1.218 240 N CA -0.284 52.724 53.050 -0.071 0.000 0.889 240 N CB -0.117 38.350 38.487 -0.032 0.000 1.083 240 N HN 0.470 nan 8.380 nan 0.000 0.520 241 F N 0.025 119.943 119.950 -0.054 0.000 2.641 241 F HA 0.240 4.765 4.527 -0.002 0.000 0.298 241 F C 1.488 177.243 175.800 -0.075 0.000 1.146 241 F CA 0.638 58.594 58.000 -0.072 0.000 1.464 241 F CB -0.097 38.862 39.000 -0.067 0.000 1.101 241 F HN 0.026 nan 8.300 nan 0.000 0.585 242 E N 0.685 120.524 120.200 -0.602 0.000 2.072 242 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 242 E C 2.243 178.724 176.600 -0.198 0.000 0.982 242 E CA 1.334 57.449 56.400 -0.474 0.000 0.803 242 E CB -0.098 29.321 29.700 -0.468 0.000 0.755 242 E HN 0.490 nan 8.360 nan 0.000 0.453 243 S N 0.846 116.453 115.700 -0.155 0.000 2.377 243 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 243 S C 1.451 176.005 174.600 -0.076 0.000 1.030 243 S CA 0.148 58.290 58.200 -0.096 0.000 0.970 243 S CB -0.015 63.136 63.200 -0.081 0.000 0.830 243 S HN 0.122 nan 8.310 nan 0.000 0.473 247 A N 1.213 124.006 122.820 -0.045 0.000 1.845 247 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 247 A C 0.871 178.440 177.584 -0.025 0.000 1.195 247 A CA 1.655 53.669 52.037 -0.039 0.000 0.616 247 A CB -0.621 18.346 19.000 -0.055 0.000 0.832 247 A HN 0.267 nan 8.150 nan 0.000 0.443 248 V N -2.021 117.864 119.914 -0.050 0.000 2.339 248 V HA 0.685 4.804 4.120 -0.001 0.000 0.261 248 V C 0.772 176.892 176.094 0.043 0.000 1.058 248 V CA -0.298 61.997 62.300 -0.008 0.000 0.897 248 V CB -0.033 31.757 31.823 -0.054 0.000 1.052 248 V HN 0.412 nan 8.190 nan 0.000 0.480 249 G N 2.974 111.828 108.800 0.089 0.000 2.756 249 G HA2 0.096 4.056 3.960 -0.001 0.000 0.203 249 G HA3 0.096 4.056 3.960 -0.001 0.000 0.203 249 G C 0.566 175.574 174.900 0.180 0.000 2.015 249 G CA 0.320 45.494 45.100 0.124 0.000 0.835 249 G HN 0.589 nan 8.290 nan 0.000 0.648 250 D N 1.123 121.601 120.400 0.131 0.000 2.392 250 D HA -0.029 4.611 4.640 -0.001 0.000 0.228 250 D C 1.238 177.623 176.300 0.141 0.000 1.003 250 D CA 0.273 54.349 54.000 0.126 0.000 0.917 250 D CB 0.137 40.992 40.800 0.090 0.000 0.890 250 D HN 0.137 nan 8.370 nan 0.000 0.532 251 N N -0.099 118.702 118.700 0.169 0.000 2.325 251 N HA -0.006 4.734 4.740 -0.001 0.000 0.182 251 N C -0.110 175.548 175.510 0.247 0.000 1.088 251 N CA -0.069 53.086 53.050 0.174 0.000 0.879 251 N CB 0.717 39.296 38.487 0.152 0.000 0.983 251 N HN 0.182 nan 8.380 nan 0.000 0.471 252 F N 1.865 121.873 119.950 0.097 0.000 2.477 252 F HA 0.390 4.917 4.527 0.000 0.000 0.335 252 F C -0.786 175.084 175.800 0.116 0.000 1.130 252 F CA -0.699 57.366 58.000 0.108 0.000 0.948 252 F CB 1.083 40.134 39.000 0.084 0.000 1.154 252 F HN -0.259 nan 8.300 nan 0.000 0.439 253 Q N 4.123 123.671 119.800 -0.419 0.000 2.342 253 Q HA 0.600 4.940 4.340 -0.001 0.000 0.267 253 Q C -1.066 174.601 176.000 -0.555 0.000 1.038 253 Q CA -1.069 54.558 55.803 -0.292 0.000 0.832 253 Q CB 2.541 31.314 28.738 0.058 0.000 1.323 253 Q HN 0.782 nan 8.270 nan 0.000 0.448 254 T N 0.937 115.204 114.554 -0.479 0.000 2.886 254 T HA 0.304 4.654 4.350 -0.001 0.000 0.330 254 T C -1.606 172.692 174.700 -0.670 0.000 1.488 254 T CA -0.771 60.899 62.100 -0.717 0.000 1.054 254 T CB 1.147 69.673 68.868 -0.569 0.000 1.348 254 T HN 0.797 nan 8.240 nan 0.000 0.489 258 L N 1.449 122.686 121.223 0.024 0.000 2.079 258 L HA 0.021 4.360 4.340 -0.001 0.000 0.210 258 L C 2.967 179.809 176.870 -0.046 0.000 1.081 258 L CA 2.908 57.804 54.840 0.094 0.000 0.752 258 L CB -0.732 41.500 42.059 0.289 0.000 0.896 258 L HN 1.092 nan 8.230 nan 0.000 0.433 259 T N -5.580 108.964 114.554 -0.017 0.000 3.085 259 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 259 T C 1.495 176.107 174.700 -0.146 0.000 1.127 259 T CA 0.891 62.964 62.100 -0.045 0.000 1.103 259 T CB -0.259 68.608 68.868 -0.002 0.000 0.921 259 T HN 0.190 nan 8.240 nan 0.000 0.510 260 D N 1.235 121.513 120.400 -0.202 0.000 2.137 260 D HA 0.062 4.702 4.640 -0.001 0.000 0.202 260 D C 2.023 178.104 176.300 -0.365 0.000 0.970 260 D CA 0.648 54.472 54.000 -0.294 0.000 0.837 260 D CB -0.037 40.554 40.800 -0.347 0.000 0.981 260 D HN 0.354 nan 8.370 nan 0.000 0.475 261 I N 0.635 120.964 120.570 -0.400 0.000 2.193 261 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 261 I C 2.149 178.021 176.117 -0.408 0.000 1.084 261 I CA 1.032 62.074 61.300 -0.431 0.000 1.365 261 I CB -1.680 35.987 38.000 -0.555 0.000 1.064 261 I HN -0.013 nan 8.210 nan 0.000 0.410 262 T N 1.917 116.160 114.554 -0.518 0.000 2.668 262 T HA -0.189 4.161 4.350 -0.001 0.000 0.265 262 T C 1.237 175.850 174.700 -0.145 0.000 1.041 262 T CA 1.968 63.884 62.100 -0.306 0.000 1.160 262 T CB -0.531 68.256 68.868 -0.136 0.000 0.857 262 T HN 0.630 nan 8.240 nan 0.000 0.455 266 T N -1.033 113.541 114.554 0.034 0.000 2.821 266 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 266 T C 1.287 176.010 174.700 0.037 0.000 1.046 266 T CA 1.780 63.898 62.100 0.031 0.000 1.139 266 T CB -0.456 68.419 68.868 0.012 0.000 0.871 266 T HN 0.294 nan 8.240 nan 0.000 0.454 267 N N 0.011 118.752 118.700 0.068 0.000 2.412 267 N HA 0.122 4.861 4.740 -0.001 0.000 0.184 267 N C 0.016 175.446 175.510 -0.132 0.000 1.101 267 N CA 0.470 53.508 53.050 -0.020 0.000 0.881 267 N CB 0.196 38.661 38.487 -0.036 0.000 0.969 267 N HN 0.556 nan 8.380 nan 0.000 0.459 268 Y N -0.986 119.338 120.300 0.040 0.000 2.610 268 Y HA 0.236 4.786 4.550 -0.001 0.000 0.254 268 Y C 1.930 177.864 175.900 0.057 0.000 1.110 268 Y CA -0.449 57.697 58.100 0.077 0.000 1.238 268 Y CB 0.027 38.581 38.460 0.156 0.000 1.322 268 Y HN -0.147 nan 8.280 nan 0.000 0.547 269 S N 0.712 116.510 115.700 0.163 0.000 2.434 269 S HA -0.329 4.141 4.470 -0.001 0.000 0.250 269 S C 2.184 176.836 174.600 0.087 0.000 1.102 269 S CA 2.631 60.892 58.200 0.100 0.000 1.104 269 S CB -0.397 62.838 63.200 0.058 0.000 0.957 269 S HN 0.626 nan 8.310 nan 0.000 0.456 270 S N -0.245 115.500 115.700 0.075 0.000 2.527 270 S HA 0.140 4.610 4.470 -0.001 0.000 0.222 270 S C 1.590 176.234 174.600 0.073 0.000 0.985 270 S CA 0.716 58.950 58.200 0.058 0.000 0.921 270 S CB -0.059 63.161 63.200 0.033 0.000 0.772 270 S HN 0.339 nan 8.310 nan 0.000 0.529 271 V N 1.230 121.214 119.914 0.117 0.000 2.688 271 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 271 V C 1.775 177.919 176.094 0.083 0.000 1.084 271 V CA 1.279 63.653 62.300 0.123 0.000 1.103 271 V CB -0.611 31.335 31.823 0.205 0.000 0.688 271 V HN 0.458 nan 8.190 nan 0.000 0.480 272 L N -0.210 121.059 121.223 0.077 0.000 2.610 272 L HA 0.012 4.351 4.340 -0.001 0.000 0.232 272 L C 2.053 178.949 176.870 0.043 0.000 1.149 272 L CA 1.309 56.183 54.840 0.057 0.000 0.872 272 L CB -1.118 40.974 42.059 0.056 0.000 0.992 272 L HN 0.313 nan 8.230 nan 0.000 0.447 273 K N 0.772 121.197 120.400 0.042 0.000 2.057 273 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 273 K C -0.031 176.583 176.600 0.025 0.000 1.050 273 K CA 1.049 57.354 56.287 0.030 0.000 0.935 273 K CB 0.234 32.750 32.500 0.028 0.000 0.715 273 K HN 0.427 nan 8.250 nan 0.000 0.439 274 N N 0.435 119.152 118.700 0.028 0.000 2.549 274 N HA 0.096 4.836 4.740 -0.001 0.000 0.281 274 N C -1.648 173.876 175.510 0.024 0.000 1.084 274 N CA -0.551 52.513 53.050 0.022 0.000 0.862 274 N CB 1.840 40.338 38.487 0.018 0.000 1.333 274 N HN -0.116 nan 8.380 nan 0.000 0.523 275 V N 1.045 120.973 119.914 0.023 0.000 2.417 275 V HA 0.390 4.510 4.120 -0.001 0.000 0.291 275 V C -1.007 175.097 176.094 0.015 0.000 1.024 275 V CA -0.442 61.872 62.300 0.023 0.000 0.861 275 V CB 1.580 33.420 31.823 0.028 0.000 0.985 275 V HN 0.670 nan 8.190 nan 0.000 0.436 276 D N 4.300 124.706 120.400 0.010 0.000 2.256 276 D HA 0.579 5.218 4.640 -0.001 0.000 0.240 276 D C -0.779 175.519 176.300 -0.004 0.000 1.062 276 D CA 0.291 54.290 54.000 -0.001 0.000 0.832 276 D CB 1.833 42.623 40.800 -0.017 0.000 1.135 276 D HN 0.600 nan 8.370 nan 0.000 0.484 277 S N 2.561 118.256 115.700 -0.008 0.000 2.557 277 S HA 0.617 5.086 4.470 -0.001 0.000 0.291 277 S C -1.278 173.308 174.600 -0.023 0.000 1.116 277 S CA -0.613 57.578 58.200 -0.015 0.000 0.992 277 S CB 0.749 63.934 63.200 -0.025 0.000 1.028 277 S HN 0.567 nan 8.310 nan 0.000 0.484 278 Q N 2.157 121.947 119.800 -0.017 0.000 2.737 278 Q HA 0.560 4.899 4.340 -0.001 0.000 0.307 278 Q C -1.701 174.300 176.000 0.001 0.000 0.905 278 Q CA -1.073 54.726 55.803 -0.006 0.000 0.753 278 Q CB 1.334 30.074 28.738 0.003 0.000 1.463 278 Q HN 0.538 nan 8.270 nan 0.000 0.455 279 E N 1.771 121.979 120.200 0.014 0.000 2.255 279 E HA 0.332 4.681 4.350 -0.001 0.000 0.256 279 E C -0.615 176.019 176.600 0.057 0.000 0.887 279 E CA -0.898 55.511 56.400 0.016 0.000 0.782 279 E CB 1.247 30.931 29.700 -0.026 0.000 1.214 279 E HN 0.666 nan 8.360 nan 0.000 0.417 280 L N 2.004 123.278 121.223 0.085 0.000 2.693 280 L HA 0.012 4.352 4.340 -0.001 0.000 0.292 280 L C -0.189 176.813 176.870 0.220 0.000 1.243 280 L CA 0.155 55.077 54.840 0.136 0.000 0.903 280 L CB -0.062 42.098 42.059 0.168 0.000 1.160 280 L HN 0.420 nan 8.230 nan 0.000 0.496 281 K N 2.877 123.386 120.400 0.182 0.000 2.136 281 K HA 0.760 5.080 4.320 -0.001 0.000 0.237 281 K C 0.536 177.294 176.600 0.264 0.000 1.048 281 K CA 0.054 56.470 56.287 0.215 0.000 0.880 281 K CB 0.510 33.077 32.500 0.111 0.000 1.105 281 K HN 0.985 nan 8.250 nan 0.000 0.507 282 G N -0.174 108.735 108.800 0.181 0.000 2.362 282 G HA2 0.143 4.102 3.960 -0.001 0.000 0.288 282 G HA3 0.143 4.102 3.960 -0.001 0.000 0.288 282 G C -1.798 173.056 174.900 -0.075 0.000 1.305 282 G CA -0.876 44.126 45.100 -0.163 0.000 0.910 282 G HN 0.510 nan 8.290 nan 0.000 0.518 283 E N -1.516 118.494 120.200 -0.317 0.000 2.413 283 E HA 0.580 4.930 4.350 -0.001 0.000 0.277 283 E C 0.283 176.833 176.600 -0.084 0.000 0.958 283 E CA -0.497 55.885 56.400 -0.030 0.000 0.779 283 E CB 2.080 31.776 29.700 -0.008 0.000 1.278 283 E HN 0.880 nan 8.360 nan 0.000 0.456 284 G N 0.488 109.381 108.800 0.154 0.000 2.588 284 G HA2 0.571 4.531 3.960 -0.001 0.000 0.281 284 G HA3 0.571 4.531 3.960 -0.001 0.000 0.281 284 G C -0.524 174.391 174.900 0.024 0.000 1.236 284 G CA 0.060 45.210 45.100 0.084 0.000 0.969 284 G HN 0.652 nan 8.290 nan 0.000 0.504 288 Y N 4.803 125.129 120.300 0.043 0.000 2.881 288 Y HA 0.090 4.640 4.550 -0.001 0.000 0.335 288 Y C 0.837 176.742 175.900 0.008 0.000 1.263 288 Y CA 1.156 59.274 58.100 0.030 0.000 1.572 288 Y CB 0.626 39.106 38.460 0.032 0.000 1.237 288 Y HN 0.655 nan 8.280 nan 0.000 0.568 289 S N 4.971 120.358 115.700 -0.522 0.000 2.489 289 S HA 0.173 4.642 4.470 -0.001 0.000 0.291 289 S C 0.997 175.318 174.600 -0.466 0.000 1.151 289 S CA -0.361 57.632 58.200 -0.346 0.000 1.082 289 S CB 1.152 64.208 63.200 -0.240 0.000 1.019 289 S HN 0.954 nan 8.310 nan 0.000 0.492 290 E N 3.182 123.277 120.200 -0.174 0.000 2.012 290 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 290 E C 1.915 178.453 176.600 -0.104 0.000 1.007 290 E CA 2.064 58.411 56.400 -0.089 0.000 0.816 290 E CB -0.402 29.293 29.700 -0.008 0.000 0.762 290 E HN 0.831 nan 8.360 nan 0.000 0.451 291 S N -0.165 115.487 115.700 -0.079 0.000 2.378 291 S HA -0.210 4.260 4.470 -0.001 0.000 0.221 291 S C 1.003 175.499 174.600 -0.172 0.000 1.037 291 S CA 1.094 59.214 58.200 -0.133 0.000 1.069 291 S CB -1.104 61.969 63.200 -0.210 0.000 1.006 291 S HN 0.280 nan 8.310 nan 0.000 0.423 292 Y N 2.006 122.111 120.300 -0.326 0.000 2.394 292 Y HA 0.471 5.021 4.550 -0.001 0.000 0.351 292 Y C 1.799 177.450 175.900 -0.415 0.000 1.272 292 Y CA -0.031 57.791 58.100 -0.465 0.000 1.508 292 Y CB -0.046 37.683 38.460 -1.219 0.000 1.369 292 Y HN 0.335 nan 8.280 nan 0.000 0.639 293 G N 0.358 109.232 108.800 0.122 0.000 3.936 293 G HA2 0.428 4.387 3.960 -0.001 0.000 0.296 293 G HA3 0.428 4.387 3.960 -0.001 0.000 0.296 293 G C -0.847 174.354 174.900 0.503 0.000 1.121 293 G CA -0.126 45.132 45.100 0.263 0.000 0.899 293 G HN 0.423 nan 8.290 nan 0.000 0.542 294 F N -2.280 117.631 119.950 -0.064 0.000 2.923 294 F HA 0.576 5.102 4.527 -0.001 0.000 0.323 294 F C -0.976 174.808 175.800 -0.026 0.000 1.189 294 F CA -2.449 55.594 58.000 0.071 0.000 0.930 294 F CB 0.398 39.443 39.000 0.075 0.000 1.414 294 F HN -0.236 nan 8.300 nan 0.000 0.496 295 D N 1.212 121.771 120.400 0.265 0.000 2.304 295 D HA 0.481 5.120 4.640 -0.001 0.000 0.247 295 D C -0.921 175.407 176.300 0.047 0.000 1.089 295 D CA 0.146 54.236 54.000 0.150 0.000 0.910 295 D CB 1.920 42.848 40.800 0.213 0.000 1.199 295 D HN 0.224 nan 8.370 nan 0.000 0.426 296 L N 1.987 123.208 121.223 -0.004 0.000 2.346 296 L HA 0.221 4.561 4.340 -0.001 0.000 0.274 296 L C -0.382 176.398 176.870 -0.150 0.000 1.007 296 L CA -0.924 53.813 54.840 -0.171 0.000 0.818 296 L CB 1.045 42.877 42.059 -0.378 0.000 1.284 296 L HN 0.283 nan 8.230 nan 0.000 0.424 297 Y N 2.855 122.979 120.300 -0.294 0.000 2.511 297 Y HA 0.296 4.845 4.550 -0.001 0.000 0.332 297 Y C -1.186 174.452 175.900 -0.436 0.000 1.177 297 Y CA 0.163 58.141 58.100 -0.204 0.000 1.422 297 Y CB 0.163 38.546 38.460 -0.128 0.000 1.271 297 Y HN 0.431 nan 8.280 nan 0.000 0.550 298 Y N 5.884 125.718 120.300 -0.776 0.000 2.504 298 Y HA 0.313 4.863 4.550 -0.001 0.000 0.344 298 Y C -1.287 174.251 175.900 -0.603 0.000 1.023 298 Y CA -1.310 56.474 58.100 -0.526 0.000 1.020 298 Y CB 1.218 39.525 38.460 -0.254 0.000 1.282 298 Y HN 0.547 nan 8.280 nan 0.000 0.454 299 F N 3.030 122.809 119.950 -0.284 0.000 2.405 299 F HA 0.726 5.253 4.527 -0.000 0.000 0.355 299 F C -0.160 175.600 175.800 -0.067 0.000 1.121 299 F CA -1.134 56.757 58.000 -0.182 0.000 1.112 299 F CB 0.666 39.625 39.000 -0.069 0.000 1.126 299 F HN 0.523 nan 8.300 nan 0.000 0.481 300 A N 9.026 131.411 122.820 -0.726 0.000 2.444 300 A HA 0.483 4.803 4.320 -0.001 0.000 0.332 300 A C -2.629 174.473 177.584 -0.803 0.000 1.430 300 A CA -1.647 50.059 52.037 -0.551 0.000 0.975 300 A CB -0.593 18.212 19.000 -0.323 0.000 1.147 300 A HN 0.500 nan 8.150 nan 0.000 0.524 301 P HA 0.051 nan 4.420 nan 0.000 0.271 301 P C -0.502 176.679 177.300 -0.198 0.000 1.226 301 P CA 0.067 62.946 63.100 -0.367 0.000 0.765 301 P CB 0.713 32.377 31.700 -0.061 0.000 0.835 302 D N 3.316 123.633 120.400 -0.139 0.000 2.479 302 D HA -0.089 4.551 4.640 -0.001 0.000 0.257 302 D C 1.342 177.616 176.300 -0.043 0.000 1.230 302 D CA 0.362 54.316 54.000 -0.076 0.000 0.912 302 D CB 0.470 41.251 40.800 -0.032 0.000 1.130 302 D HN 0.205 nan 8.370 nan 0.000 0.515 303 E N 2.241 122.413 120.200 -0.047 0.000 2.209 303 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 303 E C 1.663 178.255 176.600 -0.014 0.000 0.993 303 E CA 1.084 57.467 56.400 -0.029 0.000 0.819 303 E CB -0.087 29.593 29.700 -0.033 0.000 0.745 303 E HN 0.573 nan 8.360 nan 0.000 0.477 304 T N 0.537 115.082 114.554 -0.014 0.000 2.942 304 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 304 T C 1.470 176.169 174.700 -0.002 0.000 1.062 304 T CA 1.299 63.395 62.100 -0.007 0.000 1.139 304 T CB -0.100 68.763 68.868 -0.009 0.000 0.883 304 T HN 0.079 nan 8.240 nan 0.000 0.468 305 D N 0.441 120.842 120.400 0.001 0.000 2.213 305 D HA 0.119 4.759 4.640 -0.001 0.000 0.205 305 D C 1.954 178.262 176.300 0.014 0.000 0.961 305 D CA 0.160 54.164 54.000 0.007 0.000 0.853 305 D CB -0.126 40.684 40.800 0.017 0.000 0.967 305 D HN 0.158 nan 8.370 nan 0.000 0.496 306 L N 0.518 121.754 121.223 0.022 0.000 2.079 306 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 306 L C 1.902 178.794 176.870 0.036 0.000 1.081 306 L CA 1.427 56.290 54.840 0.038 0.000 0.752 306 L CB -0.102 41.977 42.059 0.033 0.000 0.896 306 L HN 0.094 nan 8.230 nan 0.000 0.433 307 E N -0.250 119.963 120.200 0.020 0.000 2.107 307 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 307 E C 2.124 178.731 176.600 0.013 0.000 0.982 307 E CA 0.695 57.107 56.400 0.020 0.000 0.809 307 E CB -0.101 29.605 29.700 0.011 0.000 0.756 307 E HN 0.455 nan 8.360 nan 0.000 0.459 308 R N 0.960 121.461 120.500 0.001 0.000 2.083 308 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 308 R C 2.411 178.690 176.300 -0.034 0.000 1.137 308 R CA 1.875 57.967 56.100 -0.014 0.000 0.951 308 R CB -0.191 30.098 30.300 -0.018 0.000 0.851 308 R HN 0.169 nan 8.270 nan 0.000 0.434 309 V N -1.790 118.103 119.914 -0.036 0.000 2.809 309 V HA -0.059 4.060 4.120 -0.001 0.000 0.256 309 V C 2.029 178.120 176.094 -0.006 0.000 1.080 309 V CA 1.291 63.534 62.300 -0.095 0.000 1.102 309 V CB -0.424 31.358 31.823 -0.068 0.000 0.705 309 V HN 0.250 nan 8.190 nan 0.000 0.475 310 I N 0.440 121.051 120.570 0.068 0.000 2.406 310 I HA -0.018 4.152 4.170 -0.001 0.000 0.249 310 I C 1.439 177.615 176.117 0.098 0.000 1.122 310 I CA 0.502 61.879 61.300 0.128 0.000 1.431 310 I CB -0.325 37.728 38.000 0.088 0.000 1.087 310 I HN 0.396 nan 8.210 nan 0.000 0.424 314 K N 0.944 121.454 120.400 0.183 0.000 2.025 314 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 314 K C 1.958 178.605 176.600 0.079 0.000 1.049 314 K CA 1.596 57.947 56.287 0.106 0.000 0.933 314 K CB 0.057 32.601 32.500 0.073 0.000 0.714 314 K HN 0.108 nan 8.250 nan 0.000 0.438 315 K N 0.548 120.986 120.400 0.063 0.000 1.984 315 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 315 K C 2.243 178.876 176.600 0.054 0.000 1.046 315 K CA 1.525 57.838 56.287 0.044 0.000 0.934 315 K CB -0.199 32.315 32.500 0.023 0.000 0.717 315 K HN -0.078 nan 8.250 nan 0.000 0.438 316 S N -0.010 115.729 115.700 0.064 0.000 2.462 316 S HA -0.100 4.369 4.470 -0.001 0.000 0.243 316 S C 1.037 175.684 174.600 0.077 0.000 1.003 316 S CA 0.789 59.031 58.200 0.070 0.000 0.970 316 S CB -0.038 63.217 63.200 0.091 0.000 0.762 316 S HN 0.130 nan 8.310 nan 0.000 0.510 317 L N 0.462 121.737 121.223 0.086 0.000 2.694 317 L HA 0.515 4.854 4.340 -0.001 0.000 0.198 317 L C -0.628 176.279 176.870 0.062 0.000 1.903 317 L CA 0.054 54.936 54.840 0.070 0.000 2.945 317 L CB -0.441 41.657 42.059 0.064 0.000 2.882 317 L HN -0.015 nan 8.230 nan 0.000 0.702 318 D N 0.095 120.528 120.400 0.054 0.000 2.408 318 D HA 0.590 5.230 4.640 -0.001 0.000 0.243 318 D C -0.456 175.867 176.300 0.039 0.000 1.075 318 D CA -0.094 53.933 54.000 0.046 0.000 0.832 318 D CB 2.073 42.900 40.800 0.044 0.000 1.162 318 D HN 0.125 nan 8.370 nan 0.000 0.515 319 I N 0.000 120.591 120.570 0.035 0.000 2.984 319 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 319 I CA 0.000 61.318 61.300 0.030 0.000 1.566 319 I CB 0.000 38.019 38.000 0.032 0.000 1.214 319 I HN 0.000 nan 8.210 nan 0.000 0.494