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 3q0x_1_A DATA FIRST_RESID 16 DATA SEQUENCE FDLSTATTLF WRPVPVHVKQ QDREDVLEEL TFRILTGVAK QNHNLRILRI DATA SEQUENCE HISSDSDLFF LHTLEVSEED FQSLKNDQGI LVDFASFPGK IISLLEKCIL DATA SEQUENCE AQPGDSPRFQ AVLTIRGGES VFKIVEINDE KQLPHITLAF RPGNDSVVKQ DATA SEQUENCE FLAFRLSEVK GTCHDLSDDL SRTRDDRDSM VAQLAQCRQQ LAQLREQYDK DATA SEQUENCE HLLEVQ 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.791 175.800 -0.016 0.000 0.967 16 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 16 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 17 D N 5.275 125.415 120.400 -0.434 0.000 2.426 17 D HA 0.210 4.851 4.640 0.001 0.000 0.261 17 D C 0.988 176.742 176.300 -0.910 0.000 1.245 17 D CA 0.874 54.600 54.000 -0.456 0.000 0.917 17 D CB 1.386 42.055 40.800 -0.220 0.000 1.123 17 D HN 0.796 nan 8.370 nan 0.000 0.508 18 L N 2.668 123.531 121.223 -0.601 0.000 2.529 18 L HA 0.181 4.522 4.340 0.001 0.000 0.223 18 L C 2.510 179.246 176.870 -0.222 0.000 1.113 18 L CA 1.234 55.779 54.840 -0.491 0.000 0.861 18 L CB -1.351 40.498 42.059 -0.350 0.000 1.012 18 L HN 0.605 nan 8.230 nan 0.000 0.461 19 S N -0.303 115.294 115.700 -0.171 0.000 2.348 19 S HA -0.092 4.379 4.470 0.001 0.000 0.219 19 S C 1.984 176.545 174.600 -0.065 0.000 1.033 19 S CA 1.794 59.947 58.200 -0.078 0.000 0.974 19 S CB -0.597 62.566 63.200 -0.061 0.000 0.868 19 S HN 0.517 nan 8.310 nan 0.000 0.459 20 T N 2.100 116.599 114.554 -0.091 0.000 3.129 20 T HA 0.574 4.925 4.350 0.001 0.000 0.251 20 T C 0.924 175.604 174.700 -0.034 0.000 1.117 20 T CA 0.320 62.392 62.100 -0.047 0.000 1.034 20 T CB -0.281 68.567 68.868 -0.033 0.000 0.968 20 T HN 0.603 nan 8.240 nan 0.000 0.526 21 A N 1.832 124.602 122.820 -0.084 0.000 2.492 21 A HA 0.456 4.777 4.320 0.001 0.000 0.236 21 A C 0.472 178.090 177.584 0.056 0.000 1.078 21 A CA 0.058 52.087 52.037 -0.014 0.000 0.773 21 A CB 0.069 19.016 19.000 -0.089 0.000 1.023 21 A HN 0.304 nan 8.150 nan 0.000 0.504 22 T N 1.395 116.010 114.554 0.102 0.000 2.881 22 T HA 0.439 4.790 4.350 0.001 0.000 0.291 22 T C -0.370 174.390 174.700 0.100 0.000 0.990 22 T CA -0.299 61.856 62.100 0.092 0.000 0.976 22 T CB 1.332 70.249 68.868 0.082 0.000 0.970 22 T HN 0.602 nan 8.240 nan 0.000 0.438 23 T N 3.884 118.501 114.554 0.104 0.000 2.794 23 T HA 0.298 4.649 4.350 0.001 0.000 0.296 23 T C 1.327 176.107 174.700 0.134 0.000 0.949 23 T CA -0.357 61.812 62.100 0.116 0.000 1.101 23 T CB 0.298 69.245 68.868 0.131 0.000 0.905 23 T HN 0.430 nan 8.240 nan 0.000 0.516 24 L N 2.196 123.506 121.223 0.145 0.000 2.425 24 L HA 0.483 4.824 4.340 0.001 0.000 0.215 24 L C 0.190 177.211 176.870 0.253 0.000 1.065 24 L CA 0.230 55.162 54.840 0.153 0.000 0.842 24 L CB 0.235 42.356 42.059 0.103 0.000 1.033 24 L HN 0.471 nan 8.230 nan 0.000 0.474 25 F N -0.546 119.476 119.950 0.121 0.000 2.601 25 F HA 0.510 5.038 4.527 0.001 0.000 0.309 25 F C -1.929 174.058 175.800 0.311 0.000 1.089 25 F CA -0.872 57.230 58.000 0.170 0.000 0.940 25 F CB 2.404 41.475 39.000 0.119 0.000 1.273 25 F HN -0.149 nan 8.300 nan 0.000 0.450 26 W N 7.789 128.828 121.300 -0.436 0.000 2.272 26 W HA 0.469 5.130 4.660 0.002 0.000 0.286 26 W C -1.892 174.426 176.519 -0.334 0.000 1.052 26 W CA -0.926 56.318 57.345 -0.168 0.000 1.017 26 W CB 0.555 30.003 29.460 -0.020 0.000 0.874 26 W HN 0.592 nan 8.180 nan 0.000 0.264 27 R N 3.600 124.068 120.500 -0.054 0.000 2.710 27 R HA 0.461 4.801 4.340 0.001 0.000 0.270 27 R C -2.822 173.604 176.300 0.211 0.000 1.021 27 R CA -1.821 54.216 56.100 -0.104 0.000 0.889 27 R CB 2.595 32.691 30.300 -0.341 0.000 1.243 27 R HN -0.033 nan 8.270 nan 0.000 0.464 28 P HA 0.267 nan 4.420 nan 0.000 0.285 28 P C -0.774 176.631 177.300 0.175 0.000 1.259 28 P CA -0.479 62.734 63.100 0.189 0.000 0.794 28 P CB 1.007 32.761 31.700 0.090 0.000 0.940 29 V N 5.029 125.065 119.914 0.203 0.000 2.680 29 V HA 0.438 4.559 4.120 0.001 0.000 0.309 29 V C -2.355 173.792 176.094 0.088 0.000 1.052 29 V CA -2.359 59.988 62.300 0.078 0.000 0.908 29 V CB 2.047 33.764 31.823 -0.176 0.000 1.001 29 V HN 0.455 nan 8.190 nan 0.000 0.431 30 P HA 0.301 nan 4.420 nan 0.000 0.280 30 P C -0.795 176.541 177.300 0.060 0.000 1.300 30 P CA -0.071 63.048 63.100 0.032 0.000 0.785 30 P CB 0.816 32.529 31.700 0.021 0.000 0.874 31 V N 4.546 124.492 119.914 0.052 0.000 2.581 31 V HA 0.265 4.386 4.120 0.001 0.000 0.303 31 V C 0.458 176.523 176.094 -0.048 0.000 1.041 31 V CA -0.651 61.726 62.300 0.129 0.000 0.907 31 V CB 1.296 33.271 31.823 0.254 0.000 0.994 31 V HN 0.526 nan 8.190 nan 0.000 0.442 32 H N 2.773 121.886 119.070 0.073 0.000 2.741 32 H HA 0.308 4.865 4.556 0.001 0.000 0.282 32 H C -0.397 174.961 175.328 0.050 0.000 1.122 32 H CA -0.131 55.942 56.048 0.042 0.000 1.293 32 H CB 1.738 31.513 29.762 0.022 0.000 1.415 32 H HN 0.417 nan 8.280 nan 0.000 0.472 33 V N 5.248 125.207 119.914 0.074 0.000 2.406 33 V HA 0.149 4.270 4.120 0.001 0.000 0.272 33 V C -0.314 175.828 176.094 0.080 0.000 1.043 33 V CA -0.337 62.009 62.300 0.076 0.000 0.915 33 V CB 0.480 32.325 31.823 0.037 0.000 0.988 33 V HN 0.644 nan 8.190 nan 0.000 0.466 34 K N 5.759 126.212 120.400 0.088 0.000 2.425 34 K HA 0.498 4.818 4.320 0.001 0.000 0.259 34 K C -0.791 175.856 176.600 0.079 0.000 0.978 34 K CA -0.321 56.012 56.287 0.077 0.000 0.883 34 K CB 1.834 34.375 32.500 0.068 0.000 1.110 34 K HN 0.760 nan 8.250 nan 0.000 0.436 35 Q N 1.458 121.304 119.800 0.076 0.000 2.342 35 Q HA 0.334 4.675 4.340 0.001 0.000 0.267 35 Q C -0.972 175.067 176.000 0.065 0.000 1.038 35 Q CA -0.493 55.359 55.803 0.082 0.000 0.832 35 Q CB 1.688 30.483 28.738 0.095 0.000 1.323 35 Q HN 0.580 nan 8.270 nan 0.000 0.448 36 Q N 1.639 121.477 119.800 0.062 0.000 2.281 36 Q HA 0.412 4.753 4.340 0.001 0.000 0.267 36 Q C 0.702 176.729 176.000 0.046 0.000 1.053 36 Q CA 0.883 56.716 55.803 0.049 0.000 0.905 36 Q CB -0.670 28.096 28.738 0.047 0.000 1.195 36 Q HN 1.176 nan 8.270 nan 0.000 0.398 37 D N -1.915 118.509 120.400 0.039 0.000 2.839 37 D HA 0.108 4.748 4.640 0.001 0.000 0.194 37 D C 0.555 176.877 176.300 0.036 0.000 0.988 37 D CA 1.908 55.929 54.000 0.034 0.000 1.009 37 D CB -2.047 38.771 40.800 0.031 0.000 1.067 37 D HN 1.795 nan 8.370 nan 0.000 0.444 38 R N -0.760 119.765 120.500 0.043 0.000 2.873 38 R HA 0.940 5.281 4.340 0.001 0.000 0.264 38 R C 0.311 176.636 176.300 0.041 0.000 1.026 38 R CA 1.157 57.283 56.100 0.043 0.000 1.002 38 R CB 0.176 30.508 30.300 0.053 0.000 1.174 38 R HN 1.817 nan 8.270 nan 0.000 0.488 39 E N 1.121 121.343 120.200 0.036 0.000 2.366 39 E HA 0.405 4.756 4.350 0.001 0.000 0.266 39 E C -0.713 175.910 176.600 0.038 0.000 1.051 39 E CA -0.376 56.044 56.400 0.034 0.000 0.884 39 E CB 0.325 30.042 29.700 0.027 0.000 1.006 39 E HN 0.705 nan 8.360 nan 0.000 0.417 40 D N 0.181 120.606 120.400 0.042 0.000 2.488 40 D HA 0.335 4.975 4.640 0.001 0.000 0.238 40 D C -0.408 175.916 176.300 0.040 0.000 1.138 40 D CA 0.316 54.347 54.000 0.052 0.000 0.873 40 D CB 1.386 42.225 40.800 0.065 0.000 1.183 40 D HN 0.358 nan 8.370 nan 0.000 0.458 41 V N 2.990 122.921 119.914 0.027 0.000 2.888 41 V HA 0.368 4.488 4.120 0.001 0.000 0.309 41 V C -1.641 174.406 176.094 -0.079 0.000 1.114 41 V CA -1.001 61.291 62.300 -0.014 0.000 0.940 41 V CB 2.126 33.938 31.823 -0.018 0.000 1.021 41 V HN 0.369 nan 8.190 nan 0.000 0.426 42 L N 5.935 127.074 121.223 -0.140 0.000 2.270 42 L HA 0.613 4.954 4.340 0.001 0.000 0.286 42 L C -0.053 176.710 176.870 -0.179 0.000 1.059 42 L CA 0.701 55.365 54.840 -0.294 0.000 0.839 42 L CB 0.454 42.290 42.059 -0.371 0.000 1.221 42 L HN 0.769 nan 8.230 nan 0.000 0.431 43 E N 2.558 122.662 120.200 -0.160 0.000 2.235 43 E HA 0.351 4.702 4.350 0.001 0.000 0.265 43 E C -1.059 175.492 176.600 -0.081 0.000 0.940 43 E CA -0.851 55.478 56.400 -0.118 0.000 0.819 43 E CB 1.759 31.369 29.700 -0.149 0.000 1.206 43 E HN 0.413 nan 8.360 nan 0.000 0.409 44 E N 1.850 122.018 120.200 -0.054 0.000 2.055 44 E HA 0.256 4.607 4.350 0.001 0.000 0.274 44 E C -1.410 175.200 176.600 0.018 0.000 0.949 44 E CA -0.173 56.227 56.400 -0.001 0.000 0.775 44 E CB 0.327 30.027 29.700 -0.001 0.000 1.097 44 E HN 0.275 nan 8.360 nan 0.000 0.404 45 L N 3.088 124.369 121.223 0.096 0.000 2.325 45 L HA 0.481 4.822 4.340 0.001 0.000 0.278 45 L C 0.139 177.177 176.870 0.280 0.000 1.023 45 L CA -0.943 53.964 54.840 0.112 0.000 0.811 45 L CB 2.007 44.094 42.059 0.047 0.000 1.249 45 L HN 0.385 nan 8.230 nan 0.000 0.431 46 T N 2.279 116.960 114.554 0.212 0.000 2.814 46 T HA 0.386 4.737 4.350 0.001 0.000 0.297 46 T C -0.544 174.326 174.700 0.284 0.000 0.956 46 T CA 0.224 62.520 62.100 0.327 0.000 1.123 46 T CB -0.012 69.060 68.868 0.339 0.000 0.902 46 T HN 0.130 nan 8.240 nan 0.000 0.528 47 F N 2.478 122.616 119.950 0.312 0.000 2.467 47 F HA 0.536 5.063 4.527 0.001 0.000 0.336 47 F C 0.639 176.702 175.800 0.438 0.000 1.123 47 F CA -1.001 57.181 58.000 0.304 0.000 0.964 47 F CB 1.590 40.751 39.000 0.269 0.000 1.136 47 F HN 0.274 nan 8.300 nan 0.000 0.447 48 R N 4.934 125.663 120.500 0.382 0.000 2.502 48 R HA 0.647 4.987 4.340 0.001 0.000 0.300 48 R C -1.699 174.690 176.300 0.149 0.000 0.984 48 R CA -0.495 55.751 56.100 0.242 0.000 0.882 48 R CB 1.113 31.377 30.300 -0.062 0.000 1.180 48 R HN 0.708 nan 8.270 nan 0.000 0.444 49 I N 6.153 126.845 120.570 0.203 0.000 2.362 49 I HA 0.338 4.509 4.170 0.001 0.000 0.289 49 I C -0.647 175.503 176.117 0.054 0.000 0.994 49 I CA -0.682 60.677 61.300 0.099 0.000 1.158 49 I CB 1.551 39.621 38.000 0.117 0.000 1.315 49 I HN 0.414 nan 8.210 nan 0.000 0.451 50 L N 5.739 126.951 121.223 -0.019 0.000 2.354 50 L HA 0.696 5.037 4.340 0.001 0.000 0.269 50 L C -0.275 176.613 176.870 0.031 0.000 1.005 50 L CA -0.419 54.443 54.840 0.037 0.000 0.819 50 L CB 2.518 44.621 42.059 0.073 0.000 1.311 50 L HN 0.608 nan 8.230 nan 0.000 0.423 51 T N -0.938 113.686 114.554 0.117 0.000 2.916 51 T HA 0.887 5.237 4.350 0.001 0.000 0.298 51 T C -0.248 174.615 174.700 0.271 0.000 1.031 51 T CA -0.418 61.758 62.100 0.127 0.000 0.993 51 T CB 2.206 71.100 68.868 0.044 0.000 1.045 51 T HN 0.834 nan 8.240 nan 0.000 0.454 52 G N 0.915 109.956 108.800 0.402 0.000 2.726 52 G HA2 0.734 4.695 3.960 0.001 0.000 0.198 52 G HA3 0.734 4.695 3.960 0.001 0.000 0.198 52 G C -0.918 174.188 174.900 0.343 0.000 1.195 52 G CA -0.006 45.330 45.100 0.394 0.000 0.951 52 G HN 1.653 nan 8.290 nan 0.000 0.532 53 V N -2.634 117.459 119.914 0.298 0.000 3.158 53 V HA 0.956 5.076 4.120 0.001 0.000 0.311 53 V C 0.135 176.373 176.094 0.240 0.000 1.181 53 V CA -0.486 61.939 62.300 0.209 0.000 1.054 53 V CB 1.226 33.108 31.823 0.099 0.000 1.085 53 V HN 1.964 nan 8.190 nan 0.000 0.446 54 A N 0.349 123.259 122.820 0.151 0.000 2.316 54 A HA 0.772 5.092 4.320 0.001 0.000 0.284 54 A C 1.164 178.783 177.584 0.058 0.000 1.115 54 A CA 0.136 52.247 52.037 0.122 0.000 0.812 54 A CB 0.950 19.998 19.000 0.079 0.000 1.064 54 A HN 1.812 nan 8.150 nan 0.000 0.489 55 K N 0.492 120.916 120.400 0.039 0.000 2.002 55 K HA -0.027 4.294 4.320 0.001 0.000 0.209 55 K C 2.467 179.074 176.600 0.013 0.000 1.048 55 K CA 2.546 58.839 56.287 0.010 0.000 0.930 55 K CB -1.686 30.814 32.500 0.001 0.000 0.714 55 K HN 1.208 nan 8.250 nan 0.000 0.438 56 Q N -0.440 119.370 119.800 0.018 0.000 2.077 56 Q HA -0.040 4.300 4.340 0.001 0.000 0.206 56 Q C 1.480 177.486 176.000 0.010 0.000 0.989 56 Q CA 2.093 57.903 55.803 0.013 0.000 0.853 56 Q CB -1.455 27.291 28.738 0.013 0.000 0.907 56 Q HN 1.176 nan 8.270 nan 0.000 0.418 57 N N -1.566 117.143 118.700 0.015 0.000 2.504 57 N HA 0.490 5.231 4.740 0.001 0.000 0.280 57 N C 0.351 175.871 175.510 0.018 0.000 1.052 57 N CA 0.533 53.590 53.050 0.011 0.000 0.887 57 N CB -0.118 38.372 38.487 0.004 0.000 1.323 57 N HN 0.936 nan 8.380 nan 0.000 0.509 58 H N -0.882 118.197 119.070 0.015 0.000 2.563 58 H HA 0.102 4.658 4.556 0.001 0.000 0.272 58 H C 2.010 177.350 175.328 0.020 0.000 1.005 58 H CA 2.032 58.092 56.048 0.019 0.000 1.171 58 H CB -0.716 29.054 29.762 0.013 0.000 1.351 58 H HN 0.974 nan 8.280 nan 0.000 0.602 59 N N -0.272 118.435 118.700 0.011 0.000 2.373 59 N HA 0.422 5.163 4.740 0.001 0.000 0.181 59 N C 1.196 176.703 175.510 -0.005 0.000 1.082 59 N CA 0.657 53.710 53.050 0.004 0.000 0.885 59 N CB -0.039 38.446 38.487 -0.003 0.000 0.977 59 N HN 1.001 nan 8.380 nan 0.000 0.462 60 L N 1.277 122.499 121.223 -0.002 0.000 2.282 60 L HA 0.635 4.976 4.340 0.001 0.000 0.287 60 L C 0.665 177.539 176.870 0.006 0.000 1.075 60 L CA -0.939 53.888 54.840 -0.022 0.000 0.839 60 L CB -1.122 40.924 42.059 -0.020 0.000 1.219 60 L HN 0.493 nan 8.230 nan 0.000 0.434 61 R N 2.930 123.417 120.500 -0.021 0.000 2.491 61 R HA 0.745 5.086 4.340 0.001 0.000 0.283 61 R C -0.814 175.527 176.300 0.069 0.000 1.072 61 R CA 0.268 56.407 56.100 0.066 0.000 1.048 61 R CB 0.639 31.000 30.300 0.102 0.000 0.983 61 R HN 0.835 nan 8.270 nan 0.000 0.450 62 I N 3.451 124.136 120.570 0.190 0.000 2.686 62 I HA 0.296 4.467 4.170 0.001 0.000 0.295 62 I C -1.159 174.985 176.117 0.044 0.000 1.114 62 I CA -1.031 60.334 61.300 0.109 0.000 1.038 62 I CB 2.141 40.078 38.000 -0.105 0.000 1.238 62 I HN 0.376 nan 8.210 nan 0.000 0.420 63 L N 5.833 127.071 121.223 0.026 0.000 2.313 63 L HA 0.642 4.983 4.340 0.001 0.000 0.283 63 L C -0.727 175.986 176.870 -0.262 0.000 1.013 63 L CA -0.052 54.704 54.840 -0.141 0.000 0.816 63 L CB 1.230 43.200 42.059 -0.148 0.000 1.236 63 L HN 0.603 nan 8.230 nan 0.000 0.419 64 R N 4.866 125.151 120.500 -0.358 0.000 2.686 64 R HA 0.742 5.083 4.340 0.001 0.000 0.286 64 R C -1.627 174.499 176.300 -0.290 0.000 0.969 64 R CA -0.656 55.217 56.100 -0.379 0.000 0.898 64 R CB 1.593 31.561 30.300 -0.552 0.000 1.183 64 R HN 0.732 nan 8.270 nan 0.000 0.456 65 I N 2.824 123.256 120.570 -0.230 0.000 2.533 65 I HA 0.319 4.490 4.170 0.001 0.000 0.290 65 I C -0.859 175.256 176.117 -0.003 0.000 1.056 65 I CA -0.646 60.611 61.300 -0.072 0.000 1.057 65 I CB 2.178 40.256 38.000 0.130 0.000 1.240 65 I HN 0.618 nan 8.210 nan 0.000 0.423 66 H N 6.003 125.099 119.070 0.044 0.000 2.489 66 H HA 0.600 5.156 4.556 0.001 0.000 0.343 66 H C -0.844 174.355 175.328 -0.215 0.000 1.086 66 H CA -0.796 55.213 56.048 -0.066 0.000 1.198 66 H CB 2.051 31.744 29.762 -0.114 0.000 1.490 66 H HN 0.370 nan 8.280 nan 0.000 0.504 67 I N 3.320 123.781 120.570 -0.182 0.000 2.355 67 I HA 0.265 4.436 4.170 0.001 0.000 0.288 67 I C -0.084 176.026 176.117 -0.012 0.000 0.999 67 I CA -0.293 60.753 61.300 -0.425 0.000 1.163 67 I CB 1.042 38.589 38.000 -0.754 0.000 1.316 67 I HN 0.573 nan 8.210 nan 0.000 0.454 68 S N 3.489 119.242 115.700 0.089 0.000 2.697 68 S HA 0.709 5.180 4.470 0.001 0.000 0.289 68 S C -0.733 173.984 174.600 0.195 0.000 1.149 68 S CA -0.795 57.575 58.200 0.283 0.000 0.850 68 S CB 2.142 65.476 63.200 0.222 0.000 1.151 68 S HN 0.451 nan 8.310 nan 0.000 0.491 69 S N -0.696 115.107 115.700 0.172 0.000 2.526 69 S HA 0.420 4.890 4.470 0.001 0.000 0.293 69 S C -0.304 174.337 174.600 0.068 0.000 1.092 69 S CA -0.672 57.533 58.200 0.009 0.000 0.980 69 S CB 1.277 64.375 63.200 -0.170 0.000 1.048 69 S HN 0.690 nan 8.310 nan 0.000 0.483 70 D N 2.369 122.795 120.400 0.043 0.000 2.347 70 D HA 0.041 4.682 4.640 0.001 0.000 0.213 70 D C 1.021 177.324 176.300 0.005 0.000 0.985 70 D CA 0.578 54.601 54.000 0.038 0.000 0.879 70 D CB 0.401 41.220 40.800 0.032 0.000 0.919 70 D HN 0.412 nan 8.370 nan 0.000 0.526 71 S N 0.061 115.755 115.700 -0.011 0.000 2.470 71 S HA -0.042 4.428 4.470 0.001 0.000 0.222 71 S C 0.527 175.121 174.600 -0.011 0.000 1.024 71 S CA 0.035 58.223 58.200 -0.019 0.000 0.931 71 S CB 0.647 63.828 63.200 -0.032 0.000 0.791 71 S HN 0.120 nan 8.310 nan 0.000 0.513 72 D N 0.811 121.212 120.400 0.002 0.000 2.454 72 D HA 0.307 4.947 4.640 0.001 0.000 0.247 72 D C 0.482 176.809 176.300 0.045 0.000 1.129 72 D CA -0.294 53.734 54.000 0.047 0.000 0.877 72 D CB 0.556 41.425 40.800 0.116 0.000 1.082 72 D HN 0.019 nan 8.370 nan 0.000 0.537 73 L N 2.577 123.725 121.223 -0.124 0.000 2.551 73 L HA 0.037 4.378 4.340 0.001 0.000 0.228 73 L C 0.968 177.674 176.870 -0.274 0.000 1.153 73 L CA 0.443 55.147 54.840 -0.227 0.000 0.851 73 L CB -0.238 41.594 42.059 -0.380 0.000 0.959 73 L HN 0.376 nan 8.230 nan 0.000 0.451 74 F N -1.522 118.518 119.950 0.150 0.000 2.678 74 F HA 0.110 4.638 4.527 0.001 0.000 0.291 74 F C 1.020 176.887 175.800 0.111 0.000 1.123 74 F CA -1.021 57.048 58.000 0.116 0.000 1.395 74 F CB -0.215 38.834 39.000 0.082 0.000 1.121 74 F HN -0.158 nan 8.300 nan 0.000 0.592 75 F N 2.411 122.457 119.950 0.159 0.000 2.541 75 F HA 0.414 4.942 4.527 0.001 0.000 0.378 75 F C -0.581 175.234 175.800 0.025 0.000 1.068 75 F CA -0.400 57.659 58.000 0.098 0.000 1.199 75 F CB 0.365 39.424 39.000 0.098 0.000 1.091 75 F HN -0.131 nan 8.300 nan 0.000 0.555 76 L N 6.220 127.149 121.223 -0.490 0.000 2.549 76 L HA 0.438 4.779 4.340 0.001 0.000 0.259 76 L C -2.039 174.458 176.870 -0.621 0.000 0.934 76 L CA -0.379 54.181 54.840 -0.466 0.000 0.865 76 L CB 1.972 43.762 42.059 -0.449 0.000 1.352 76 L HN 0.678 nan 8.230 nan 0.000 0.410 77 H N 1.242 120.046 119.070 -0.443 0.000 2.782 77 H HA 0.758 5.315 4.556 0.001 0.000 0.347 77 H C -0.822 174.548 175.328 0.069 0.000 1.038 77 H CA -0.111 55.812 56.048 -0.209 0.000 1.255 77 H CB 1.982 31.591 29.762 -0.256 0.000 1.623 77 H HN 0.677 nan 8.280 nan 0.000 0.525 78 T N 1.069 115.774 114.554 0.252 0.000 2.908 78 T HA 0.680 5.030 4.350 0.001 0.000 0.290 78 T C -0.792 173.907 174.700 -0.001 0.000 1.034 78 T CA -1.003 61.233 62.100 0.227 0.000 1.010 78 T CB 1.714 70.651 68.868 0.114 0.000 1.068 78 T HN 0.419 nan 8.240 nan 0.000 0.481 79 L N 0.522 121.573 121.223 -0.287 0.000 2.408 79 L HA 0.763 5.104 4.340 0.001 0.000 0.268 79 L C -1.133 175.573 176.870 -0.273 0.000 0.986 79 L CA -0.478 54.041 54.840 -0.535 0.000 0.820 79 L CB 2.008 43.370 42.059 -1.162 0.000 1.303 79 L HN 0.961 nan 8.230 nan 0.000 0.411 80 E N 3.646 123.729 120.200 -0.196 0.000 2.287 80 E HA 0.500 4.851 4.350 0.001 0.000 0.274 80 E C -2.097 174.452 176.600 -0.085 0.000 0.896 80 E CA -0.529 55.777 56.400 -0.157 0.000 0.788 80 E CB 2.658 32.267 29.700 -0.152 0.000 1.244 80 E HN 0.446 nan 8.360 nan 0.000 0.408 81 V N 3.985 123.885 119.914 -0.024 0.000 2.623 81 V HA 0.506 4.627 4.120 0.001 0.000 0.304 81 V C -0.650 175.539 176.094 0.158 0.000 1.054 81 V CA -0.333 62.016 62.300 0.082 0.000 0.882 81 V CB 1.905 33.827 31.823 0.165 0.000 1.002 81 V HN 0.755 nan 8.190 nan 0.000 0.424 82 S N 3.741 119.460 115.700 0.032 0.000 2.632 82 S HA 0.569 5.040 4.470 0.001 0.000 0.271 82 S C 1.342 175.704 174.600 -0.397 0.000 1.260 82 S CA 0.279 58.418 58.200 -0.101 0.000 1.010 82 S CB 1.556 64.698 63.200 -0.097 0.000 0.965 82 S HN 1.393 nan 8.310 nan 0.000 0.534 83 E N 0.963 120.630 120.200 -0.889 0.000 2.147 83 E HA -0.144 4.207 4.350 0.001 0.000 0.199 83 E C 2.157 178.458 176.600 -0.498 0.000 1.005 83 E CA 2.368 57.994 56.400 -1.290 0.000 0.810 83 E CB -1.994 27.186 29.700 -0.866 0.000 0.736 83 E HN 0.990 nan 8.360 nan 0.000 0.460 84 E N 0.052 120.085 120.200 -0.278 0.000 2.015 84 E HA -0.062 4.289 4.350 0.001 0.000 0.191 84 E C 2.206 178.758 176.600 -0.080 0.000 0.991 84 E CA 1.973 58.292 56.400 -0.136 0.000 0.802 84 E CB -1.634 28.005 29.700 -0.103 0.000 0.759 84 E HN 0.889 nan 8.360 nan 0.000 0.447 85 D N -0.794 119.565 120.400 -0.068 0.000 2.351 85 D HA 0.027 4.668 4.640 0.001 0.000 0.216 85 D C 1.724 178.017 176.300 -0.012 0.000 0.968 85 D CA 1.009 54.986 54.000 -0.037 0.000 0.899 85 D CB -0.718 40.064 40.800 -0.031 0.000 0.907 85 D HN 0.414 nan 8.370 nan 0.000 0.514 86 F N 1.290 121.172 119.950 -0.113 0.000 2.095 86 F HA -0.081 4.447 4.527 0.002 0.000 0.298 86 F C 3.167 178.914 175.800 -0.089 0.000 1.104 86 F CA 2.779 60.736 58.000 -0.072 0.000 1.232 86 F CB -0.728 38.302 39.000 0.050 0.000 0.987 86 F HN 0.323 nan 8.300 nan 0.000 0.475 87 Q N -0.260 119.452 119.800 -0.146 0.000 2.152 87 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 87 Q C 2.427 178.282 176.000 -0.241 0.000 0.985 87 Q CA 2.258 57.943 55.803 -0.196 0.000 0.863 87 Q CB -1.679 27.017 28.738 -0.069 0.000 0.904 87 Q HN 0.529 nan 8.270 nan 0.000 0.422 88 S N -0.513 115.073 115.700 -0.191 0.000 2.356 88 S HA -0.089 4.381 4.470 0.001 0.000 0.223 88 S C 2.040 176.509 174.600 -0.219 0.000 1.032 88 S CA 1.255 59.358 58.200 -0.163 0.000 1.005 88 S CB -0.389 62.744 63.200 -0.112 0.000 0.867 88 S HN 0.656 nan 8.310 nan 0.000 0.449 89 L N 1.426 122.470 121.223 -0.297 0.000 2.012 89 L HA -0.150 4.190 4.340 0.001 0.000 0.210 89 L C 2.555 179.156 176.870 -0.448 0.000 1.073 89 L CA 2.081 56.712 54.840 -0.348 0.000 0.748 89 L CB -0.422 41.394 42.059 -0.404 0.000 0.891 89 L HN 0.335 nan 8.230 nan 0.000 0.431 90 K N -0.294 119.691 120.400 -0.691 0.000 2.026 90 K HA -0.223 4.098 4.320 0.001 0.000 0.208 90 K C 2.005 178.444 176.600 -0.269 0.000 1.048 90 K CA 1.848 57.791 56.287 -0.573 0.000 0.929 90 K CB -0.344 31.752 32.500 -0.674 0.000 0.713 90 K HN 0.547 nan 8.250 nan 0.000 0.439 91 N N 0.518 119.088 118.700 -0.216 0.000 2.171 91 N HA -0.144 4.597 4.740 0.001 0.000 0.184 91 N C 1.614 177.063 175.510 -0.102 0.000 1.021 91 N CA 1.688 54.662 53.050 -0.127 0.000 0.854 91 N CB -1.415 37.010 38.487 -0.104 0.000 0.994 91 N HN 0.575 nan 8.380 nan 0.000 0.426 92 D N -1.161 119.172 120.400 -0.112 0.000 2.396 92 D HA 0.212 4.853 4.640 0.001 0.000 0.255 92 D C 1.196 177.458 176.300 -0.063 0.000 1.224 92 D CA 0.464 54.417 54.000 -0.077 0.000 0.894 92 D CB -0.218 40.538 40.800 -0.072 0.000 0.939 92 D HN 0.494 nan 8.370 nan 0.000 0.506 93 Q N -2.298 117.462 119.800 -0.067 0.000 2.201 93 Q HA 0.207 4.547 4.340 0.001 0.000 0.200 93 Q C 1.671 177.655 176.000 -0.027 0.000 0.710 93 Q CA 0.958 56.737 55.803 -0.039 0.000 0.865 93 Q CB 1.023 29.736 28.738 -0.042 0.000 1.271 93 Q HN 0.889 nan 8.270 nan 0.000 0.435 94 G N 1.074 109.849 108.800 -0.042 0.000 2.175 94 G HA2 -0.304 3.656 3.960 0.001 0.000 0.244 94 G HA3 -0.304 3.656 3.960 0.001 0.000 0.244 94 G C 0.543 175.441 174.900 -0.003 0.000 0.982 94 G CA 0.320 45.405 45.100 -0.024 0.000 0.641 94 G HN 0.612 nan 8.290 nan 0.000 0.527 95 I N 0.296 120.867 120.570 0.002 0.000 2.872 95 I HA 0.655 4.826 4.170 0.001 0.000 0.287 95 I C 2.438 178.601 176.117 0.078 0.000 1.197 95 I CA 1.298 62.639 61.300 0.068 0.000 1.390 95 I CB -0.970 37.087 38.000 0.095 0.000 1.400 95 I HN 1.595 nan 8.210 nan 0.000 0.544 96 L N 6.291 127.570 121.223 0.093 0.000 2.056 96 L HA 0.232 4.573 4.340 0.001 0.000 0.207 96 L C 1.750 178.697 176.870 0.128 0.000 1.078 96 L CA 2.025 56.917 54.840 0.086 0.000 0.749 96 L CB -1.746 40.354 42.059 0.069 0.000 0.901 96 L HN 1.757 nan 8.230 nan 0.000 0.433 97 V N 0.092 120.111 119.914 0.176 0.000 3.032 97 V HA 0.261 4.382 4.120 0.001 0.000 0.307 97 V C 0.374 176.640 176.094 0.287 0.000 1.097 97 V CA -0.692 61.731 62.300 0.204 0.000 1.191 97 V CB 0.099 32.048 31.823 0.210 0.000 0.964 97 V HN 0.786 nan 8.190 nan 0.000 0.494 98 D N 2.689 123.211 120.400 0.203 0.000 2.478 98 D HA 0.068 4.708 4.640 0.001 0.000 0.269 98 D C 0.844 177.091 176.300 -0.088 0.000 1.232 98 D CA -0.403 53.717 54.000 0.200 0.000 1.059 98 D CB 0.990 41.864 40.800 0.122 0.000 1.104 98 D HN 0.494 nan 8.370 nan 0.000 0.566 99 F N 0.792 120.411 119.950 -0.551 0.000 2.069 99 F HA -0.089 4.438 4.527 0.001 0.000 0.298 99 F C 2.563 178.131 175.800 -0.386 0.000 1.113 99 F CA 2.239 59.658 58.000 -0.968 0.000 1.214 99 F CB -0.617 37.986 39.000 -0.662 0.000 0.978 99 F HN 0.475 nan 8.300 nan 0.000 0.474 100 A N -0.694 122.073 122.820 -0.088 0.000 1.940 100 A HA -0.196 4.124 4.320 0.001 0.000 0.219 100 A C 2.301 179.812 177.584 -0.122 0.000 1.176 100 A CA 2.175 54.153 52.037 -0.099 0.000 0.631 100 A CB -1.216 17.794 19.000 0.016 0.000 0.814 100 A HN 0.461 nan 8.150 nan 0.000 0.446 101 S N -1.434 114.225 115.700 -0.068 0.000 2.436 101 S HA -0.019 4.452 4.470 0.001 0.000 0.228 101 S C 1.503 176.095 174.600 -0.013 0.000 1.014 101 S CA 0.777 58.964 58.200 -0.021 0.000 0.950 101 S CB -0.455 62.766 63.200 0.035 0.000 0.784 101 S HN 0.588 nan 8.310 nan 0.000 0.504 102 F N 4.202 124.017 119.950 -0.224 0.000 2.091 102 F HA -0.116 4.411 4.527 0.001 0.000 0.299 102 F C -0.769 174.944 175.800 -0.145 0.000 1.103 102 F CA 1.267 59.161 58.000 -0.177 0.000 1.228 102 F CB -1.275 37.546 39.000 -0.299 0.000 0.984 102 F HN 0.176 nan 8.300 nan 0.000 0.477 103 P HA -0.098 nan 4.420 nan 0.000 0.217 103 P C 1.839 178.984 177.300 -0.258 0.000 1.150 103 P CA 2.133 65.033 63.100 -0.333 0.000 0.832 103 P CB -0.617 30.958 31.700 -0.210 0.000 0.787 104 G N 0.694 109.391 108.800 -0.171 0.000 2.422 104 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 104 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 104 G C 1.771 176.592 174.900 -0.133 0.000 1.146 104 G CA 0.836 45.867 45.100 -0.114 0.000 0.769 104 G HN 0.302 nan 8.290 nan 0.000 0.547 105 K N -0.094 120.217 120.400 -0.149 0.000 2.057 105 K HA -0.053 4.268 4.320 0.001 0.000 0.206 105 K C 2.424 178.913 176.600 -0.186 0.000 1.050 105 K CA 0.885 57.103 56.287 -0.115 0.000 0.935 105 K CB -0.147 32.332 32.500 -0.035 0.000 0.715 105 K HN 0.189 nan 8.250 nan 0.000 0.439 106 I N 1.624 121.992 120.570 -0.336 0.000 2.179 106 I HA -0.258 3.912 4.170 0.001 0.000 0.242 106 I C 2.337 178.265 176.117 -0.316 0.000 1.088 106 I CA 1.263 62.369 61.300 -0.323 0.000 1.357 106 I CB -1.013 36.728 38.000 -0.432 0.000 1.051 106 I HN 0.207 nan 8.210 nan 0.000 0.409 107 I N 1.136 121.506 120.570 -0.334 0.000 2.099 107 I HA -0.355 3.815 4.170 0.001 0.000 0.239 107 I C 2.819 178.759 176.117 -0.295 0.000 1.066 107 I CA 2.012 63.069 61.300 -0.405 0.000 1.324 107 I CB -0.472 37.411 38.000 -0.195 0.000 1.037 107 I HN 0.274 nan 8.210 nan 0.000 0.401 108 S N 1.047 116.635 115.700 -0.185 0.000 2.387 108 S HA -0.205 4.266 4.470 0.001 0.000 0.230 108 S C 1.914 176.386 174.600 -0.214 0.000 1.035 108 S CA 1.224 59.328 58.200 -0.159 0.000 1.014 108 S CB -0.789 62.339 63.200 -0.121 0.000 0.836 108 S HN 0.253 nan 8.310 nan 0.000 0.466 109 L N 1.148 122.247 121.223 -0.207 0.000 2.072 109 L HA 0.210 4.550 4.340 0.001 0.000 0.205 109 L C 2.541 179.289 176.870 -0.202 0.000 1.079 109 L CA 1.259 55.978 54.840 -0.200 0.000 0.752 109 L CB -0.835 41.175 42.059 -0.082 0.000 0.906 109 L HN 0.313 nan 8.230 nan 0.000 0.436 110 L N -1.007 120.058 121.223 -0.263 0.000 2.131 110 L HA -0.202 4.139 4.340 0.001 0.000 0.210 110 L C 2.433 179.186 176.870 -0.195 0.000 1.092 110 L CA 1.075 55.724 54.840 -0.318 0.000 0.759 110 L CB -0.475 41.196 42.059 -0.647 0.000 0.903 110 L HN 0.349 nan 8.230 nan 0.000 0.435 111 E N 0.119 120.221 120.200 -0.164 0.000 2.072 111 E HA -0.215 4.136 4.350 0.001 0.000 0.191 111 E C 2.166 178.705 176.600 -0.101 0.000 0.985 111 E CA 0.982 57.348 56.400 -0.057 0.000 0.801 111 E CB 0.007 29.679 29.700 -0.047 0.000 0.750 111 E HN 0.421 nan 8.360 nan 0.000 0.452 112 K N 0.374 120.652 120.400 -0.204 0.000 2.032 112 K HA -0.158 4.162 4.320 0.001 0.000 0.209 112 K C 2.353 178.887 176.600 -0.111 0.000 1.048 112 K CA 1.566 57.684 56.287 -0.282 0.000 0.927 112 K CB -0.263 31.801 32.500 -0.727 0.000 0.712 112 K HN 0.209 nan 8.250 nan 0.000 0.441 113 C N 0.800 120.066 119.300 -0.056 0.000 2.429 113 C HA -0.077 4.384 4.460 0.001 0.000 0.277 113 C C 2.558 177.559 174.990 0.019 0.000 1.262 113 C CA 0.318 59.350 59.018 0.023 0.000 1.733 113 C CB -0.748 27.001 27.740 0.016 0.000 2.010 113 C HN 0.405 nan 8.230 nan 0.000 0.483 114 I N 0.795 121.365 120.570 -0.001 0.000 2.163 114 I HA -0.214 3.957 4.170 0.001 0.000 0.243 114 I C 2.185 178.312 176.117 0.016 0.000 1.085 114 I CA 1.695 63.008 61.300 0.022 0.000 1.347 114 I CB -0.248 37.783 38.000 0.052 0.000 1.044 114 I HN 0.326 nan 8.210 nan 0.000 0.408 115 L N 0.394 121.617 121.223 0.001 0.000 2.492 115 L HA 0.127 4.468 4.340 0.001 0.000 0.223 115 L C 1.325 178.201 176.870 0.010 0.000 1.132 115 L CA -0.440 54.399 54.840 -0.002 0.000 0.850 115 L CB -0.544 41.503 42.059 -0.020 0.000 0.966 115 L HN 0.114 nan 8.230 nan 0.000 0.454 116 A N 0.710 123.545 122.820 0.026 0.000 2.540 116 A HA 0.170 4.490 4.320 0.001 0.000 0.239 116 A C 0.071 177.679 177.584 0.040 0.000 1.061 116 A CA 0.325 52.391 52.037 0.049 0.000 0.758 116 A CB 0.062 19.111 19.000 0.080 0.000 0.991 116 A HN 0.358 nan 8.150 nan 0.000 0.502 117 Q N 2.168 121.990 119.800 0.036 0.000 2.297 117 Q HA 0.351 4.692 4.340 0.001 0.000 0.268 117 Q C -1.747 174.269 176.000 0.028 0.000 1.045 117 Q CA -1.897 53.923 55.803 0.027 0.000 0.861 117 Q CB 1.484 30.234 28.738 0.020 0.000 1.344 117 Q HN 0.486 nan 8.270 nan 0.000 0.452 118 P HA -0.189 nan 4.420 nan 0.000 0.214 118 P C 0.839 178.148 177.300 0.016 0.000 1.163 118 P CA 1.510 64.623 63.100 0.023 0.000 0.889 118 P CB 0.079 31.790 31.700 0.019 0.000 0.790 119 G N -1.323 107.485 108.800 0.013 0.000 2.848 119 G HA2 -0.067 3.894 3.960 0.001 0.000 0.208 119 G HA3 -0.067 3.894 3.960 0.001 0.000 0.208 119 G C -0.036 174.869 174.900 0.009 0.000 1.152 119 G CA -0.067 45.039 45.100 0.009 0.000 0.789 119 G HN 0.205 nan 8.290 nan 0.000 0.531 120 D N 0.654 121.063 120.400 0.015 0.000 2.449 120 D HA 0.470 5.110 4.640 0.001 0.000 0.236 120 D C 0.544 176.847 176.300 0.006 0.000 1.149 120 D CA 1.294 55.305 54.000 0.019 0.000 0.878 120 D CB 0.964 41.786 40.800 0.037 0.000 1.198 120 D HN 0.287 nan 8.370 nan 0.000 0.446 121 S N 1.349 117.053 115.700 0.007 0.000 2.388 121 S HA 0.359 4.830 4.470 0.001 0.000 0.279 121 S C -2.639 171.963 174.600 0.004 0.000 0.987 121 S CA -1.209 56.985 58.200 -0.009 0.000 0.993 121 S CB 0.305 63.496 63.200 -0.015 0.000 1.207 121 S HN 0.299 nan 8.310 nan 0.000 0.425 122 P HA 0.362 nan 4.420 nan 0.000 0.271 122 P C -0.759 176.530 177.300 -0.019 0.000 1.220 122 P CA -0.189 62.889 63.100 -0.036 0.000 0.768 122 P CB 0.618 32.305 31.700 -0.022 0.000 0.848 123 R N 2.831 123.274 120.500 -0.095 0.000 2.338 123 R HA 0.406 4.747 4.340 0.001 0.000 0.317 123 R C -0.763 175.434 176.300 -0.172 0.000 0.968 123 R CA -0.674 55.398 56.100 -0.047 0.000 0.849 123 R CB 0.535 30.810 30.300 -0.042 0.000 1.128 123 R HN 0.328 nan 8.270 nan 0.000 0.448 124 F N 2.689 122.589 119.950 -0.084 0.000 2.411 124 F HA 0.238 4.766 4.527 0.001 0.000 0.350 124 F C 0.456 176.205 175.800 -0.085 0.000 1.114 124 F CA 0.090 58.020 58.000 -0.116 0.000 1.135 124 F CB 1.576 40.490 39.000 -0.144 0.000 1.120 124 F HN 0.369 nan 8.300 nan 0.000 0.495 125 Q N 2.740 122.535 119.800 -0.010 0.000 2.323 125 Q HA 0.721 5.061 4.340 0.001 0.000 0.271 125 Q C -1.359 174.625 176.000 -0.025 0.000 1.048 125 Q CA -0.828 54.965 55.803 -0.017 0.000 0.792 125 Q CB 1.979 30.633 28.738 -0.140 0.000 1.280 125 Q HN 0.753 nan 8.270 nan 0.000 0.441 126 A N 2.937 125.792 122.820 0.059 0.000 2.301 126 A HA 0.688 5.008 4.320 0.001 0.000 0.298 126 A C -0.955 176.676 177.584 0.078 0.000 1.185 126 A CA -0.403 51.644 52.037 0.017 0.000 0.830 126 A CB 0.795 19.928 19.000 0.222 0.000 1.112 126 A HN 0.501 nan 8.150 nan 0.000 0.508 127 V N 3.136 122.982 119.914 -0.114 0.000 2.577 127 V HA 0.482 4.603 4.120 0.001 0.000 0.303 127 V C -0.910 175.224 176.094 0.067 0.000 1.042 127 V CA -0.498 61.811 62.300 0.015 0.000 0.872 127 V CB 1.447 33.245 31.823 -0.042 0.000 0.998 127 V HN 0.801 nan 8.190 nan 0.000 0.423 128 L N 4.232 125.567 121.223 0.187 0.000 2.342 128 L HA 0.705 5.046 4.340 0.001 0.000 0.276 128 L C 0.018 176.950 176.870 0.104 0.000 0.997 128 L CA 0.417 55.369 54.840 0.186 0.000 0.838 128 L CB 1.817 43.976 42.059 0.166 0.000 1.224 128 L HN 0.740 nan 8.230 nan 0.000 0.416 129 T N 6.642 121.251 114.554 0.091 0.000 2.749 129 T HA 0.576 4.927 4.350 0.001 0.000 0.287 129 T C -0.070 174.686 174.700 0.093 0.000 0.970 129 T CA 0.000 62.150 62.100 0.082 0.000 0.980 129 T CB 0.288 69.197 68.868 0.069 0.000 0.924 129 T HN 0.397 nan 8.240 nan 0.000 0.456 130 I N 2.588 123.218 120.570 0.100 0.000 2.330 130 I HA 0.511 4.682 4.170 0.001 0.000 0.289 130 I C 1.391 177.570 176.117 0.102 0.000 1.001 130 I CA -0.677 60.700 61.300 0.130 0.000 1.193 130 I CB 1.134 39.243 38.000 0.181 0.000 1.345 130 I HN 0.665 nan 8.210 nan 0.000 0.461 131 R N 4.528 125.085 120.500 0.095 0.000 2.308 131 R HA 0.571 4.912 4.340 0.001 0.000 0.202 131 R C 0.957 177.293 176.300 0.061 0.000 0.898 131 R CA 0.298 56.440 56.100 0.070 0.000 1.046 131 R CB -0.310 30.027 30.300 0.062 0.000 1.026 131 R HN 1.144 nan 8.270 nan 0.000 0.512 132 G N -2.074 106.767 108.800 0.069 0.000 3.338 132 G HA2 0.420 4.381 3.960 0.001 0.000 0.686 132 G HA3 0.420 4.381 3.960 0.001 0.000 0.686 132 G C 1.089 176.011 174.900 0.037 0.000 1.053 132 G CA 0.404 45.532 45.100 0.048 0.000 0.852 132 G HN 1.706 nan 8.290 nan 0.000 0.545 133 G N 0.592 109.404 108.800 0.020 0.000 2.377 133 G HA2 0.044 4.005 3.960 0.001 0.000 0.250 133 G HA3 0.044 4.005 3.960 0.001 0.000 0.250 133 G C 0.444 175.358 174.900 0.024 0.000 1.039 133 G CA 1.756 46.861 45.100 0.008 0.000 0.625 133 G HN 2.073 nan 8.290 nan 0.000 0.526 134 E N -0.084 120.151 120.200 0.058 0.000 2.383 134 E HA 0.692 5.043 4.350 0.001 0.000 0.275 134 E C -0.398 176.288 176.600 0.144 0.000 0.918 134 E CA 0.099 56.554 56.400 0.092 0.000 0.764 134 E CB 1.826 31.570 29.700 0.073 0.000 1.252 134 E HN 0.885 nan 8.360 nan 0.000 0.449 135 S N 0.911 116.734 115.700 0.204 0.000 2.536 135 S HA 0.737 5.208 4.470 0.001 0.000 0.271 135 S C -1.356 173.391 174.600 0.246 0.000 1.134 135 S CA -0.814 57.519 58.200 0.222 0.000 0.897 135 S CB 1.363 64.727 63.200 0.272 0.000 1.094 135 S HN 0.310 nan 8.310 nan 0.000 0.473 136 V N 3.123 123.156 119.914 0.199 0.000 2.409 136 V HA 0.557 4.678 4.120 0.001 0.000 0.291 136 V C -1.063 175.179 176.094 0.246 0.000 1.020 136 V CA -0.591 61.846 62.300 0.228 0.000 0.848 136 V CB 1.054 32.964 31.823 0.144 0.000 0.990 136 V HN 0.887 nan 8.190 nan 0.000 0.430 137 F N 6.671 126.737 119.950 0.194 0.000 2.404 137 F HA 0.656 5.183 4.527 0.001 0.000 0.354 137 F C 0.130 176.030 175.800 0.165 0.000 1.122 137 F CA -0.633 57.443 58.000 0.127 0.000 1.080 137 F CB 0.821 39.838 39.000 0.028 0.000 1.131 137 F HN 0.553 nan 8.300 nan 0.000 0.471 138 K N 6.615 126.638 120.400 -0.628 0.000 2.375 138 K HA 0.673 4.994 4.320 0.001 0.000 0.249 138 K C -1.815 174.394 176.600 -0.652 0.000 0.942 138 K CA -0.807 55.198 56.287 -0.470 0.000 0.806 138 K CB 2.339 34.735 32.500 -0.172 0.000 1.227 138 K HN 0.678 nan 8.250 nan 0.000 0.430 139 I N 3.109 123.466 120.570 -0.356 0.000 2.382 139 I HA 0.225 4.396 4.170 0.001 0.000 0.286 139 I C -0.509 175.569 176.117 -0.064 0.000 1.002 139 I CA -1.120 60.063 61.300 -0.195 0.000 1.135 139 I CB 1.909 39.866 38.000 -0.071 0.000 1.288 139 I HN 0.520 nan 8.210 nan 0.000 0.448 140 V N 2.340 122.187 119.914 -0.111 0.000 2.715 140 V HA 0.575 4.696 4.120 0.001 0.000 0.310 140 V C -0.408 175.473 176.094 -0.356 0.000 1.054 140 V CA -0.695 61.523 62.300 -0.136 0.000 0.928 140 V CB 1.899 33.645 31.823 -0.129 0.000 1.007 140 V HN 0.781 nan 8.190 nan 0.000 0.437 141 E N 2.938 122.885 120.200 -0.422 0.000 2.133 141 E HA 0.559 4.910 4.350 0.001 0.000 0.274 141 E C -1.300 175.080 176.600 -0.366 0.000 0.930 141 E CA -0.731 55.217 56.400 -0.753 0.000 0.770 141 E CB 1.506 30.782 29.700 -0.706 0.000 1.104 141 E HN 0.799 nan 8.360 nan 0.000 0.403 142 I N 3.408 123.779 120.570 -0.331 0.000 2.359 142 I HA 0.227 4.398 4.170 0.001 0.000 0.284 142 I C 0.213 176.245 176.117 -0.141 0.000 1.018 142 I CA -0.209 60.978 61.300 -0.189 0.000 1.173 142 I CB 1.273 39.179 38.000 -0.157 0.000 1.326 142 I HN 0.561 nan 8.210 nan 0.000 0.462 143 N N 4.303 122.941 118.700 -0.104 0.000 2.699 143 N HA 0.560 5.300 4.740 0.001 0.000 0.232 143 N C 0.350 175.830 175.510 -0.050 0.000 1.027 143 N CA 0.299 53.309 53.050 -0.066 0.000 0.920 143 N CB 0.384 38.841 38.487 -0.050 0.000 1.148 143 N HN 0.874 nan 8.380 nan 0.000 0.509 144 D N -0.958 119.415 120.400 -0.045 0.000 4.230 144 D HA -0.307 4.334 4.640 0.001 0.000 0.138 144 D C 1.560 177.835 176.300 -0.042 0.000 0.772 144 D CA 3.274 57.253 54.000 -0.036 0.000 1.136 144 D CB -1.568 39.216 40.800 -0.026 0.000 0.547 144 D HN 1.484 nan 8.370 nan 0.000 0.537 145 E N -0.028 120.151 120.200 -0.036 0.000 2.015 145 E HA 0.369 4.719 4.350 0.001 0.000 0.191 145 E C 2.209 178.783 176.600 -0.044 0.000 0.991 145 E CA 3.161 59.540 56.400 -0.036 0.000 0.802 145 E CB -1.265 28.418 29.700 -0.028 0.000 0.759 145 E HN 2.083 nan 8.360 nan 0.000 0.447 146 K N 1.121 121.495 120.400 -0.043 0.000 2.472 146 K HA 0.256 4.577 4.320 0.001 0.000 0.280 146 K C 0.101 176.662 176.600 -0.065 0.000 1.028 146 K CA 0.505 56.764 56.287 -0.047 0.000 1.045 146 K CB -0.056 32.420 32.500 -0.039 0.000 0.902 146 K HN 0.575 nan 8.250 nan 0.000 0.478 147 Q N 2.276 122.037 119.800 -0.065 0.000 2.368 147 Q HA 0.522 4.862 4.340 0.001 0.000 0.263 147 Q C -1.399 174.562 176.000 -0.065 0.000 1.009 147 Q CA -0.812 54.943 55.803 -0.081 0.000 0.818 147 Q CB 1.052 29.742 28.738 -0.079 0.000 1.239 147 Q HN 0.644 nan 8.270 nan 0.000 0.464 148 L N 6.400 127.585 121.223 -0.063 0.000 2.294 148 L HA 0.637 4.977 4.340 0.001 0.000 0.283 148 L C -2.684 174.201 176.870 0.026 0.000 1.015 148 L CA -1.851 52.969 54.840 -0.033 0.000 0.831 148 L CB 1.439 43.475 42.059 -0.038 0.000 1.217 148 L HN 0.418 nan 8.230 nan 0.000 0.420 149 P HA 0.315 nan 4.420 nan 0.000 0.281 149 P C -0.685 176.666 177.300 0.084 0.000 1.252 149 P CA -0.027 63.106 63.100 0.056 0.000 0.778 149 P CB 0.826 32.529 31.700 0.005 0.000 0.895 150 H N 1.740 120.818 119.070 0.013 0.000 2.553 150 H HA 0.365 4.922 4.556 0.001 0.000 0.276 150 H C 0.312 175.684 175.328 0.073 0.000 0.979 150 H CA 0.729 56.817 56.048 0.068 0.000 1.268 150 H CB 0.323 30.174 29.762 0.149 0.000 1.450 150 H HN 0.247 nan 8.280 nan 0.000 0.527 151 I N -0.121 120.552 120.570 0.172 0.000 2.775 151 I HA 0.293 4.464 4.170 0.001 0.000 0.295 151 I C -1.225 174.950 176.117 0.096 0.000 1.287 151 I CA -0.289 61.103 61.300 0.153 0.000 1.029 151 I CB 2.107 40.224 38.000 0.197 0.000 1.282 151 I HN -0.104 nan 8.210 nan 0.000 0.426 152 T N 7.038 121.671 114.554 0.131 0.000 3.011 152 T HA 0.701 5.051 4.350 0.001 0.000 0.303 152 T C -0.832 173.988 174.700 0.201 0.000 0.997 152 T CA -0.509 61.660 62.100 0.116 0.000 1.007 152 T CB 0.957 69.865 68.868 0.067 0.000 1.017 152 T HN 0.363 nan 8.240 nan 0.000 0.443 153 L N 1.674 123.079 121.223 0.304 0.000 2.354 153 L HA 0.890 5.231 4.340 0.001 0.000 0.264 153 L C -0.158 176.929 176.870 0.362 0.000 1.008 153 L CA -1.476 53.581 54.840 0.362 0.000 0.819 153 L CB 1.966 44.355 42.059 0.550 0.000 1.339 153 L HN 0.741 nan 8.230 nan 0.000 0.420 154 A N 1.910 124.849 122.820 0.199 0.000 2.256 154 A HA 0.728 5.049 4.320 0.001 0.000 0.317 154 A C -1.157 176.474 177.584 0.078 0.000 1.318 154 A CA -0.172 51.964 52.037 0.165 0.000 0.894 154 A CB -0.048 18.994 19.000 0.070 0.000 1.165 154 A HN 0.477 nan 8.150 nan 0.000 0.525 155 F N 1.232 121.260 119.950 0.130 0.000 2.480 155 F HA 0.677 5.205 4.527 0.001 0.000 0.329 155 F C 1.008 176.875 175.800 0.111 0.000 1.091 155 F CA -0.274 57.799 58.000 0.121 0.000 0.972 155 F CB 1.869 40.958 39.000 0.148 0.000 1.150 155 F HN 0.668 nan 8.300 nan 0.000 0.467 156 R N 3.302 123.919 120.500 0.195 0.000 2.295 156 R HA 0.569 4.910 4.340 0.001 0.000 0.324 156 R C -3.097 173.168 176.300 -0.058 0.000 0.968 156 R CA -2.216 53.926 56.100 0.069 0.000 0.837 156 R CB -0.166 30.134 30.300 0.000 0.000 1.133 156 R HN 0.386 nan 8.270 nan 0.000 0.450 157 P HA 0.112 nan 4.420 nan 0.000 0.268 157 P C 0.294 177.353 177.300 -0.401 0.000 1.204 157 P CA 0.169 62.823 63.100 -0.743 0.000 0.768 157 P CB 1.122 32.390 31.700 -0.721 0.000 0.842 158 G N 3.264 111.814 108.800 -0.417 0.000 2.398 158 G HA2 0.179 4.140 3.960 0.001 0.000 0.246 158 G HA3 0.179 4.140 3.960 0.001 0.000 0.246 158 G C 0.305 175.105 174.900 -0.168 0.000 1.289 158 G CA -0.420 44.536 45.100 -0.241 0.000 0.869 158 G HN 0.669 nan 8.290 nan 0.000 0.543 159 N N 0.794 119.432 118.700 -0.103 0.000 2.476 159 N HA 0.178 4.919 4.740 0.001 0.000 0.287 159 N C 0.652 176.136 175.510 -0.042 0.000 1.262 159 N CA -0.619 52.388 53.050 -0.071 0.000 0.980 159 N CB 0.722 39.177 38.487 -0.053 0.000 1.163 159 N HN 0.247 nan 8.380 nan 0.000 0.592 160 D N -0.845 119.535 120.400 -0.034 0.000 2.133 160 D HA -0.195 4.446 4.640 0.001 0.000 0.195 160 D C 1.633 177.939 176.300 0.011 0.000 0.997 160 D CA 1.478 55.468 54.000 -0.015 0.000 0.840 160 D CB -0.500 40.282 40.800 -0.029 0.000 0.947 160 D HN 0.575 nan 8.370 nan 0.000 0.452 161 S N -0.137 115.565 115.700 0.004 0.000 2.383 161 S HA -0.115 4.355 4.470 0.001 0.000 0.227 161 S C 2.156 176.772 174.600 0.027 0.000 1.026 161 S CA 1.544 59.753 58.200 0.016 0.000 0.981 161 S CB -0.193 63.012 63.200 0.007 0.000 0.818 161 S HN 0.174 nan 8.310 nan 0.000 0.472 162 V N -0.082 119.838 119.914 0.012 0.000 2.407 162 V HA 0.050 4.171 4.120 0.001 0.000 0.245 162 V C 2.308 178.428 176.094 0.042 0.000 1.041 162 V CA 1.497 63.803 62.300 0.011 0.000 1.040 162 V CB -1.218 30.590 31.823 -0.025 0.000 0.671 162 V HN 0.355 nan 8.190 nan 0.000 0.455 163 V N 0.630 120.570 119.914 0.045 0.000 2.407 163 V HA -0.253 3.867 4.120 0.001 0.000 0.248 163 V C 2.708 178.916 176.094 0.190 0.000 1.055 163 V CA 2.571 64.944 62.300 0.123 0.000 1.049 163 V CB -0.874 31.029 31.823 0.133 0.000 0.662 163 V HN 0.657 nan 8.190 nan 0.000 0.455 164 K N -0.004 120.475 120.400 0.133 0.000 1.991 164 K HA -0.277 4.044 4.320 0.001 0.000 0.212 164 K C 2.284 178.955 176.600 0.119 0.000 1.049 164 K CA 2.133 58.492 56.287 0.119 0.000 0.932 164 K CB -0.206 32.342 32.500 0.079 0.000 0.717 164 K HN 0.512 nan 8.250 nan 0.000 0.441 165 Q N -0.502 119.364 119.800 0.110 0.000 2.096 165 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 165 Q C 2.007 178.104 176.000 0.161 0.000 0.982 165 Q CA 1.976 57.845 55.803 0.109 0.000 0.850 165 Q CB -0.228 28.559 28.738 0.082 0.000 0.901 165 Q HN 0.379 nan 8.270 nan 0.000 0.422 166 F N 0.950 120.914 119.950 0.023 0.000 2.102 166 F HA -0.224 4.303 4.527 0.001 0.000 0.298 166 F C 1.773 177.654 175.800 0.135 0.000 1.105 166 F CA 1.241 59.263 58.000 0.037 0.000 1.239 166 F CB 0.013 38.963 39.000 -0.083 0.000 0.991 166 F HN -0.028 nan 8.300 nan 0.000 0.474 167 L N -0.109 121.150 121.223 0.061 0.000 2.141 167 L HA -0.173 4.168 4.340 0.001 0.000 0.209 167 L C 2.717 179.555 176.870 -0.053 0.000 1.094 167 L CA 0.946 55.758 54.840 -0.046 0.000 0.763 167 L CB -0.989 41.109 42.059 0.065 0.000 0.908 167 L HN 0.273 nan 8.230 nan 0.000 0.437 168 A N -0.201 122.629 122.820 0.017 0.000 1.929 168 A HA -0.219 4.102 4.320 0.001 0.000 0.216 168 A C 2.126 179.717 177.584 0.013 0.000 1.176 168 A CA 1.122 53.170 52.037 0.018 0.000 0.628 168 A CB -0.627 18.402 19.000 0.048 0.000 0.816 168 A HN 0.432 nan 8.150 nan 0.000 0.444 169 F N 0.591 120.461 119.950 -0.133 0.000 2.113 169 F HA -0.113 4.414 4.527 0.000 0.000 0.297 169 F C 2.304 177.986 175.800 -0.196 0.000 1.103 169 F CA 1.595 59.507 58.000 -0.148 0.000 1.248 169 F CB -0.171 38.746 39.000 -0.137 0.000 0.999 169 F HN 0.010 nan 8.300 nan 0.000 0.475 170 R N 0.725 120.933 120.500 -0.486 0.000 2.083 170 R HA -0.165 4.176 4.340 0.001 0.000 0.237 170 R C 2.272 178.378 176.300 -0.323 0.000 1.137 170 R CA 1.643 57.422 56.100 -0.535 0.000 0.951 170 R CB -1.523 28.488 30.300 -0.483 0.000 0.851 170 R HN 0.448 nan 8.270 nan 0.000 0.434 171 L N 1.211 122.307 121.223 -0.211 0.000 1.994 171 L HA -0.195 4.146 4.340 0.001 0.000 0.208 171 L C 2.416 179.209 176.870 -0.128 0.000 1.071 171 L CA 2.466 57.228 54.840 -0.131 0.000 0.745 171 L CB -0.762 41.249 42.059 -0.080 0.000 0.892 171 L HN 0.263 nan 8.230 nan 0.000 0.431 172 S N -1.346 114.273 115.700 -0.134 0.000 2.383 172 S HA -0.289 4.182 4.470 0.001 0.000 0.229 172 S C 1.950 176.467 174.600 -0.139 0.000 1.030 172 S CA 1.358 59.490 58.200 -0.112 0.000 1.002 172 S CB -0.803 62.348 63.200 -0.082 0.000 0.829 172 S HN 0.684 nan 8.310 nan 0.000 0.467 173 E N 0.815 120.874 120.200 -0.236 0.000 2.031 173 E HA -0.117 4.234 4.350 0.001 0.000 0.193 173 E C 1.944 178.474 176.600 -0.117 0.000 0.994 173 E CA 1.578 57.838 56.400 -0.232 0.000 0.800 173 E CB -0.179 29.241 29.700 -0.466 0.000 0.752 173 E HN 0.464 nan 8.360 nan 0.000 0.447 174 V N 1.112 120.960 119.914 -0.111 0.000 2.358 174 V HA -0.210 3.911 4.120 0.001 0.000 0.246 174 V C 2.335 178.405 176.094 -0.039 0.000 1.047 174 V CA 1.855 64.121 62.300 -0.058 0.000 1.035 174 V CB -0.483 31.306 31.823 -0.056 0.000 0.658 174 V HN 0.218 nan 8.190 nan 0.000 0.452 175 K N 0.239 120.611 120.400 -0.047 0.000 2.113 175 K HA -0.189 4.132 4.320 0.001 0.000 0.208 175 K C 2.159 178.759 176.600 -0.000 0.000 1.047 175 K CA 1.611 57.883 56.287 -0.025 0.000 0.928 175 K CB -0.576 31.902 32.500 -0.038 0.000 0.716 175 K HN 0.585 nan 8.250 nan 0.000 0.446 176 G N 0.114 108.905 108.800 -0.015 0.000 2.394 176 G HA2 -0.244 3.717 3.960 0.001 0.000 0.214 176 G HA3 -0.244 3.717 3.960 0.001 0.000 0.214 176 G C 1.514 176.446 174.900 0.053 0.000 1.176 176 G CA 1.356 46.463 45.100 0.011 0.000 0.786 176 G HN 0.460 nan 8.290 nan 0.000 0.533 177 T N -2.429 112.138 114.554 0.021 0.000 3.035 177 T HA -0.093 4.258 4.350 0.001 0.000 0.268 177 T C 2.242 176.951 174.700 0.015 0.000 1.109 177 T CA 1.330 63.440 62.100 0.017 0.000 1.119 177 T CB -0.651 68.216 68.868 -0.001 0.000 0.900 177 T HN 0.162 nan 8.240 nan 0.000 0.503 178 C N 1.122 120.435 119.300 0.022 0.000 2.466 178 C HA 0.061 4.522 4.460 0.001 0.000 0.278 178 C C 2.610 177.622 174.990 0.036 0.000 1.288 178 C CA 0.979 60.007 59.018 0.017 0.000 1.722 178 C CB -1.347 26.402 27.740 0.015 0.000 2.017 178 C HN 0.854 nan 8.230 nan 0.000 0.488 179 H N 1.011 120.067 119.070 -0.023 0.000 2.319 179 H HA -0.120 4.437 4.556 0.001 0.000 0.299 179 H C 1.740 177.057 175.328 -0.017 0.000 1.092 179 H CA 2.373 58.410 56.048 -0.019 0.000 1.302 179 H CB -0.308 29.443 29.762 -0.018 0.000 1.373 179 H HN 0.423 nan 8.280 nan 0.000 0.497 180 D N 0.048 120.437 120.400 -0.018 0.000 2.117 180 D HA -0.135 4.506 4.640 0.001 0.000 0.197 180 D C 2.278 178.523 176.300 -0.090 0.000 0.987 180 D CA 0.806 54.769 54.000 -0.063 0.000 0.829 180 D CB -0.361 40.446 40.800 0.011 0.000 0.961 180 D HN 0.296 nan 8.370 nan 0.000 0.460 181 L N 0.767 121.953 121.223 -0.063 0.000 2.017 181 L HA -0.146 4.195 4.340 0.001 0.000 0.208 181 L C 2.504 179.328 176.870 -0.078 0.000 1.073 181 L CA 1.303 56.108 54.840 -0.059 0.000 0.745 181 L CB -0.915 41.119 42.059 -0.042 0.000 0.894 181 L HN -0.054 nan 8.230 nan 0.000 0.432 182 S N -0.832 114.808 115.700 -0.100 0.000 2.359 182 S HA -0.229 4.242 4.470 0.001 0.000 0.224 182 S C 1.730 176.250 174.600 -0.135 0.000 1.035 182 S CA 1.738 59.872 58.200 -0.110 0.000 1.018 182 S CB -0.317 62.813 63.200 -0.117 0.000 0.876 182 S HN 0.492 nan 8.310 nan 0.000 0.448 183 D N 1.319 121.598 120.400 -0.202 0.000 2.104 183 D HA -0.079 4.562 4.640 0.001 0.000 0.194 183 D C 1.754 177.995 176.300 -0.099 0.000 0.994 183 D CA 1.349 55.245 54.000 -0.173 0.000 0.830 183 D CB -0.555 40.115 40.800 -0.217 0.000 0.959 183 D HN 0.450 nan 8.370 nan 0.000 0.452 184 D N -0.096 120.253 120.400 -0.083 0.000 2.117 184 D HA -0.111 4.530 4.640 0.001 0.000 0.198 184 D C 2.145 178.415 176.300 -0.049 0.000 0.982 184 D CA 0.303 54.269 54.000 -0.056 0.000 0.828 184 D CB -0.306 40.465 40.800 -0.048 0.000 0.967 184 D HN 0.123 nan 8.370 nan 0.000 0.464 185 L N 0.718 121.909 121.223 -0.053 0.000 2.083 185 L HA -0.122 4.218 4.340 0.001 0.000 0.209 185 L C 2.263 179.109 176.870 -0.041 0.000 1.083 185 L CA 1.507 56.321 54.840 -0.043 0.000 0.752 185 L CB -0.853 41.180 42.059 -0.043 0.000 0.899 185 L HN -0.108 nan 8.230 nan 0.000 0.433 186 S N -0.569 115.102 115.700 -0.048 0.000 2.343 186 S HA -0.210 4.261 4.470 0.001 0.000 0.219 186 S C 2.189 176.768 174.600 -0.034 0.000 1.033 186 S CA 1.406 59.581 58.200 -0.042 0.000 1.014 186 S CB -0.207 62.963 63.200 -0.050 0.000 0.915 186 S HN 0.536 nan 8.310 nan 0.000 0.435 187 R N 0.019 120.497 120.500 -0.037 0.000 2.091 187 R HA -0.069 4.272 4.340 0.001 0.000 0.238 187 R C 2.511 178.795 176.300 -0.025 0.000 1.136 187 R CA 2.045 58.127 56.100 -0.029 0.000 0.959 187 R CB -0.886 29.396 30.300 -0.030 0.000 0.856 187 R HN 0.440 nan 8.270 nan 0.000 0.437 188 T N 0.176 114.714 114.554 -0.027 0.000 2.737 188 T HA -0.091 4.259 4.350 0.001 0.000 0.265 188 T C 1.777 176.465 174.700 -0.021 0.000 1.038 188 T CA 1.044 63.130 62.100 -0.024 0.000 1.144 188 T CB -0.118 68.735 68.868 -0.025 0.000 0.866 188 T HN 0.246 nan 8.240 nan 0.000 0.434 189 R N 0.799 121.285 120.500 -0.022 0.000 2.081 189 R HA -0.089 4.252 4.340 0.001 0.000 0.235 189 R C 2.233 178.523 176.300 -0.017 0.000 1.131 189 R CA 1.438 57.526 56.100 -0.019 0.000 0.960 189 R CB -0.213 30.075 30.300 -0.020 0.000 0.856 189 R HN 0.326 nan 8.270 nan 0.000 0.436 190 D N 0.258 120.647 120.400 -0.018 0.000 2.117 190 D HA -0.165 4.476 4.640 0.001 0.000 0.197 190 D C 1.478 177.770 176.300 -0.014 0.000 0.987 190 D CA 1.234 55.225 54.000 -0.015 0.000 0.829 190 D CB -0.303 40.487 40.800 -0.016 0.000 0.961 190 D HN 0.138 nan 8.370 nan 0.000 0.460 191 D N 0.403 120.794 120.400 -0.015 0.000 2.097 191 D HA -0.130 4.510 4.640 0.001 0.000 0.197 191 D C 2.047 178.339 176.300 -0.013 0.000 0.984 191 D CA 0.780 54.772 54.000 -0.013 0.000 0.826 191 D CB -0.012 40.779 40.800 -0.014 0.000 0.973 191 D HN 0.068 nan 8.370 nan 0.000 0.460 192 R N 0.369 120.861 120.500 -0.014 0.000 2.096 192 R HA -0.165 4.175 4.340 0.001 0.000 0.240 192 R C 1.510 177.803 176.300 -0.011 0.000 1.139 192 R CA 1.987 58.079 56.100 -0.013 0.000 0.952 192 R CB -0.258 30.034 30.300 -0.014 0.000 0.854 192 R HN 0.128 nan 8.270 nan 0.000 0.436 193 D N -0.127 120.266 120.400 -0.011 0.000 2.123 193 D HA -0.151 4.490 4.640 0.001 0.000 0.196 193 D C 1.870 178.164 176.300 -0.009 0.000 0.992 193 D CA 1.494 55.488 54.000 -0.010 0.000 0.833 193 D CB -0.333 40.461 40.800 -0.010 0.000 0.954 193 D HN 0.230 nan 8.370 nan 0.000 0.455 194 S N -0.421 115.274 115.700 -0.010 0.000 2.383 194 S HA -0.106 4.364 4.470 0.001 0.000 0.227 194 S C 1.914 176.508 174.600 -0.009 0.000 1.026 194 S CA 0.727 58.922 58.200 -0.009 0.000 0.981 194 S CB -0.041 63.154 63.200 -0.009 0.000 0.818 194 S HN 0.051 nan 8.310 nan 0.000 0.472 195 M N 1.081 120.676 119.600 -0.009 0.000 2.117 195 M HA -0.036 4.445 4.480 0.001 0.000 0.262 195 M C 2.195 178.490 176.300 -0.009 0.000 1.065 195 M CA 1.108 56.402 55.300 -0.009 0.000 1.114 195 M CB -1.599 30.995 32.600 -0.010 0.000 1.361 195 M HN 0.221 nan 8.290 nan 0.000 0.408 196 V N 0.510 120.418 119.914 -0.009 0.000 2.343 196 V HA -0.227 3.893 4.120 0.001 0.000 0.247 196 V C 2.737 178.826 176.094 -0.007 0.000 1.051 196 V CA 1.776 64.071 62.300 -0.008 0.000 1.036 196 V CB -1.521 30.297 31.823 -0.008 0.000 0.654 196 V HN 0.478 nan 8.190 nan 0.000 0.451 197 A N -0.757 122.058 122.820 -0.007 0.000 1.902 197 A HA -0.267 4.054 4.320 0.001 0.000 0.217 197 A C 2.217 179.797 177.584 -0.007 0.000 1.181 197 A CA 1.855 53.888 52.037 -0.007 0.000 0.623 197 A CB -0.454 18.542 19.000 -0.006 0.000 0.818 197 A HN 0.614 nan 8.150 nan 0.000 0.443 198 Q N -1.227 118.568 119.800 -0.007 0.000 2.079 198 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 198 Q C 2.104 178.099 176.000 -0.008 0.000 0.974 198 Q CA 1.362 57.160 55.803 -0.007 0.000 0.840 198 Q CB -0.303 28.431 28.738 -0.008 0.000 0.898 198 Q HN 0.583 nan 8.270 nan 0.000 0.430 199 L N 0.732 121.951 121.223 -0.008 0.000 2.056 199 L HA -0.093 4.248 4.340 0.001 0.000 0.207 199 L C 2.161 179.027 176.870 -0.008 0.000 1.078 199 L CA 2.080 56.915 54.840 -0.008 0.000 0.749 199 L CB -0.811 41.243 42.059 -0.009 0.000 0.901 199 L HN 0.096 nan 8.230 nan 0.000 0.433 200 A N -0.938 121.877 122.820 -0.007 0.000 1.902 200 A HA -0.261 4.059 4.320 0.001 0.000 0.217 200 A C 2.308 179.889 177.584 -0.006 0.000 1.181 200 A CA 1.738 53.771 52.037 -0.006 0.000 0.623 200 A CB -0.771 18.226 19.000 -0.006 0.000 0.818 200 A HN 0.683 nan 8.150 nan 0.000 0.443 201 Q N -0.378 119.419 119.800 -0.006 0.000 2.079 201 Q HA -0.209 4.131 4.340 0.001 0.000 0.200 201 Q C 2.237 178.233 176.000 -0.006 0.000 0.974 201 Q CA 2.013 57.813 55.803 -0.005 0.000 0.840 201 Q CB -0.590 28.144 28.738 -0.005 0.000 0.898 201 Q HN 0.671 nan 8.270 nan 0.000 0.430 202 C N 1.039 120.335 119.300 -0.007 0.000 2.429 202 C HA -0.021 4.439 4.460 0.001 0.000 0.277 202 C C 2.797 177.781 174.990 -0.010 0.000 1.262 202 C CA 0.674 59.687 59.018 -0.009 0.000 1.733 202 C CB -0.892 26.842 27.740 -0.010 0.000 2.010 202 C HN 0.480 nan 8.230 nan 0.000 0.483 203 R N 0.106 120.600 120.500 -0.009 0.000 2.115 203 R HA -0.129 4.212 4.340 0.001 0.000 0.230 203 R C 2.392 178.688 176.300 -0.007 0.000 1.111 203 R CA 1.419 57.513 56.100 -0.009 0.000 0.976 203 R CB -0.612 29.683 30.300 -0.008 0.000 0.870 203 R HN 0.706 nan 8.270 nan 0.000 0.445 204 Q N 0.522 120.318 119.800 -0.006 0.000 2.016 204 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 204 Q C 2.590 178.588 176.000 -0.003 0.000 0.978 204 Q CA 2.220 58.021 55.803 -0.003 0.000 0.833 204 Q CB -0.048 28.688 28.738 -0.003 0.000 0.895 204 Q HN 0.441 nan 8.270 nan 0.000 0.427 205 Q N 0.464 120.262 119.800 -0.004 0.000 2.096 205 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 205 Q C 1.899 177.896 176.000 -0.006 0.000 0.982 205 Q CA 1.768 57.569 55.803 -0.004 0.000 0.850 205 Q CB -1.034 27.700 28.738 -0.006 0.000 0.901 205 Q HN 0.435 nan 8.270 nan 0.000 0.422 206 L N 0.221 121.438 121.223 -0.011 0.000 2.046 206 L HA 0.096 4.437 4.340 0.001 0.000 0.208 206 L C 2.714 179.576 176.870 -0.014 0.000 1.077 206 L CA 2.321 57.151 54.840 -0.018 0.000 0.747 206 L CB -0.865 41.181 42.059 -0.021 0.000 0.896 206 L HN 0.426 nan 8.230 nan 0.000 0.432 207 A N -1.430 121.386 122.820 -0.006 0.000 1.969 207 A HA -0.204 4.117 4.320 0.001 0.000 0.218 207 A C 2.200 179.789 177.584 0.009 0.000 1.169 207 A CA 1.569 53.606 52.037 0.000 0.000 0.635 207 A CB -0.460 18.541 19.000 0.001 0.000 0.810 207 A HN 0.641 nan 8.150 nan 0.000 0.445 208 Q N -1.189 118.617 119.800 0.009 0.000 2.083 208 Q HA -0.082 4.259 4.340 0.001 0.000 0.198 208 Q C 2.059 178.074 176.000 0.025 0.000 0.969 208 Q CA 1.278 57.090 55.803 0.015 0.000 0.838 208 Q CB -0.250 28.494 28.738 0.010 0.000 0.900 208 Q HN 0.582 nan 8.270 nan 0.000 0.436 209 L N 0.915 122.149 121.223 0.018 0.000 2.046 209 L HA -0.172 4.169 4.340 0.001 0.000 0.208 209 L C 2.272 179.174 176.870 0.053 0.000 1.077 209 L CA 1.775 56.632 54.840 0.029 0.000 0.747 209 L CB -0.391 41.669 42.059 0.002 0.000 0.896 209 L HN 0.033 nan 8.230 nan 0.000 0.432 210 R N -0.442 120.074 120.500 0.027 0.000 2.091 210 R HA -0.205 4.136 4.340 0.001 0.000 0.238 210 R C 2.264 178.636 176.300 0.120 0.000 1.136 210 R CA 1.938 58.066 56.100 0.047 0.000 0.959 210 R CB -0.312 29.994 30.300 0.010 0.000 0.856 210 R HN 0.622 nan 8.270 nan 0.000 0.437 211 E N -0.285 119.964 120.200 0.082 0.000 2.072 211 E HA -0.217 4.133 4.350 0.001 0.000 0.191 211 E C 2.004 178.663 176.600 0.098 0.000 0.985 211 E CA 1.624 58.071 56.400 0.079 0.000 0.801 211 E CB -1.243 28.486 29.700 0.048 0.000 0.750 211 E HN 0.735 nan 8.360 nan 0.000 0.452 212 Q N -0.939 118.920 119.800 0.099 0.000 2.170 212 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 212 Q C 2.090 178.198 176.000 0.181 0.000 0.976 212 Q CA 1.833 57.699 55.803 0.104 0.000 0.858 212 Q CB -1.034 27.749 28.738 0.075 0.000 0.907 212 Q HN 0.894 nan 8.270 nan 0.000 0.433 213 Y N 1.121 121.458 120.300 0.062 0.000 2.138 213 Y HA -0.096 4.455 4.550 0.001 0.000 0.286 213 Y C 2.033 177.969 175.900 0.060 0.000 1.115 213 Y CA 1.639 59.783 58.100 0.073 0.000 1.105 213 Y CB 0.100 38.585 38.460 0.042 0.000 1.004 213 Y HN 0.349 nan 8.280 nan 0.000 0.494 214 D N 0.725 121.252 120.400 0.212 0.000 2.154 214 D HA -0.239 4.402 4.640 0.001 0.000 0.190 214 D C 2.002 178.296 176.300 -0.010 0.000 1.003 214 D CA 2.023 56.062 54.000 0.065 0.000 0.849 214 D CB -0.311 40.559 40.800 0.116 0.000 0.942 214 D HN 0.411 nan 8.370 nan 0.000 0.446 215 K N -0.517 119.907 120.400 0.041 0.000 1.991 215 K HA -0.198 4.122 4.320 0.001 0.000 0.212 215 K C 2.208 178.836 176.600 0.047 0.000 1.049 215 K CA 1.292 57.602 56.287 0.038 0.000 0.932 215 K CB -0.382 32.149 32.500 0.052 0.000 0.717 215 K HN 0.196 nan 8.250 nan 0.000 0.441 216 H N 0.929 119.968 119.070 -0.052 0.000 2.457 216 H HA -0.054 4.503 4.556 0.001 0.000 0.297 216 H C 1.661 176.920 175.328 -0.116 0.000 1.092 216 H CA 1.344 57.351 56.048 -0.068 0.000 1.309 216 H CB -0.112 29.622 29.762 -0.047 0.000 1.382 216 H HN 0.100 nan 8.280 nan 0.000 0.535 217 L N -0.988 120.074 121.223 -0.267 0.000 2.209 217 L HA -0.029 4.312 4.340 0.001 0.000 0.207 217 L C 2.378 179.128 176.870 -0.201 0.000 1.094 217 L CA 0.354 54.988 54.840 -0.344 0.000 0.790 217 L CB -0.161 41.629 42.059 -0.449 0.000 0.932 217 L HN 0.231 nan 8.230 nan 0.000 0.447 218 L N 0.304 121.452 121.223 -0.125 0.000 2.027 218 L HA -0.198 4.143 4.340 0.001 0.000 0.206 218 L C 3.220 180.056 176.870 -0.055 0.000 1.074 218 L CA 1.763 56.560 54.840 -0.072 0.000 0.745 218 L CB -0.954 41.082 42.059 -0.038 0.000 0.898 218 L HN 0.348 nan 8.230 nan 0.000 0.433 219 E N -0.227 119.953 120.200 -0.034 0.000 2.085 219 E HA -0.158 4.192 4.350 0.001 0.000 0.194 219 E C 1.500 178.086 176.600 -0.024 0.000 0.994 219 E CA 1.624 58.022 56.400 -0.004 0.000 0.801 219 E CB -0.946 28.786 29.700 0.054 0.000 0.743 219 E HN 0.284 nan 8.360 nan 0.000 0.453 220 V N 1.429 121.296 119.914 -0.079 0.000 2.346 220 V HA 0.340 4.461 4.120 0.001 0.000 0.320 220 V C 0.002 176.045 176.094 -0.085 0.000 1.663 220 V CA 0.398 62.642 62.300 -0.094 0.000 1.667 220 V CB -0.911 30.805 31.823 -0.179 0.000 1.465 220 V HN 0.530 nan 8.190 nan 0.000 0.524 221 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 221 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 221 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 221 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 221 Q HN 0.000 nan 8.270 nan 0.000 0.481