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 3lnn_1_B DATA FIRST_RESID 39 DATA SEQUENCE TVAAPFNLPA MIEADPAKLV KVLPPLAGRI VSLNKQLGDE VKAGDVLFTI DATA SEQUENCE DSADLAQANS DAAKARAAMT MARRNLDRQR ELDKSEIAAK RDFEQAQSDY DATA SEQUENCE DQAASESQRA DARLAQLGAK GGGTLQAGGG HILAVRSPIN GRVVDLNAAT DATA SEQUENCE GAYWNDTTAS LMTVADLSHV FVTANAQEKD LGHVYVGQSA TVKFDAYDDP DATA SEQUENCE QPGKVRYVGQ ILDADTRTTK VRMVFDNPDG RLRPGMFAQA TFLSQ 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.713 174.700 0.022 0.000 1.109 39 T CA 0.000 62.111 62.100 0.018 0.000 1.349 39 T CB 0.000 68.879 68.868 0.018 0.000 0.612 40 V N 1.371 121.301 119.914 0.027 0.000 3.264 40 V HA 0.947 5.067 4.120 0.001 0.000 0.294 40 V C -1.075 175.044 176.094 0.042 0.000 1.429 40 V CA -0.163 62.156 62.300 0.031 0.000 1.053 40 V CB 2.097 33.935 31.823 0.025 0.000 1.128 40 V HN 1.272 nan 8.190 nan 0.000 0.452 41 A N 2.255 125.104 122.820 0.049 0.000 2.452 41 A HA 1.077 5.398 4.320 0.001 0.000 0.285 41 A C -0.174 177.448 177.584 0.062 0.000 1.209 41 A CA -0.200 51.877 52.037 0.067 0.000 0.940 41 A CB 1.622 20.672 19.000 0.082 0.000 1.440 41 A HN 2.359 nan 8.150 nan 0.000 0.480 42 A N 0.638 123.511 122.820 0.089 0.000 2.509 42 A HA 0.643 4.963 4.320 0.001 0.000 0.282 42 A C -3.159 174.523 177.584 0.163 0.000 1.054 42 A CA -1.122 50.970 52.037 0.092 0.000 0.820 42 A CB 0.769 19.803 19.000 0.056 0.000 1.333 42 A HN 0.505 nan 8.150 nan 0.000 0.409 43 P HA 0.414 nan 4.420 nan 0.000 0.267 43 P C -0.734 176.661 177.300 0.158 0.000 1.209 43 P CA 0.484 63.624 63.100 0.067 0.000 0.763 43 P CB 0.008 31.712 31.700 0.006 0.000 0.816 44 F N 1.091 121.078 119.950 0.061 0.000 2.631 44 F HA 0.705 5.232 4.527 0.001 0.000 0.328 44 F C -0.527 175.345 175.800 0.120 0.000 1.067 44 F CA -1.262 56.778 58.000 0.066 0.000 0.969 44 F CB 1.273 40.299 39.000 0.043 0.000 1.332 44 F HN 0.028 nan 8.300 nan 0.000 0.490 45 N N 1.109 119.948 118.700 0.231 0.000 2.269 45 N HA 0.717 5.457 4.740 0.001 0.000 0.304 45 N C -1.562 174.101 175.510 0.254 0.000 1.072 45 N CA -0.510 52.623 53.050 0.139 0.000 0.802 45 N CB 2.360 40.896 38.487 0.080 0.000 1.348 45 N HN 0.670 nan 8.380 nan 0.000 0.484 46 L N 1.559 122.920 121.223 0.229 0.000 2.388 46 L HA 0.628 4.969 4.340 0.001 0.000 0.264 46 L C -2.371 174.570 176.870 0.119 0.000 0.998 46 L CA -1.854 53.114 54.840 0.214 0.000 0.817 46 L CB 2.779 44.995 42.059 0.261 0.000 1.338 46 L HN 0.315 nan 8.230 nan 0.000 0.414 47 P HA 0.363 nan 4.420 nan 0.000 0.285 47 P C -1.193 176.087 177.300 -0.033 0.000 1.259 47 P CA -0.268 62.883 63.100 0.086 0.000 0.794 47 P CB 1.763 33.652 31.700 0.314 0.000 0.940 48 A N 3.955 126.610 122.820 -0.276 0.000 2.313 48 A HA 0.878 5.199 4.320 0.001 0.000 0.323 48 A C -0.602 176.863 177.584 -0.198 0.000 1.133 48 A CA -0.902 51.019 52.037 -0.193 0.000 0.847 48 A CB 1.378 20.247 19.000 -0.218 0.000 1.308 48 A HN 0.617 nan 8.150 nan 0.000 0.475 49 M N 1.681 121.241 119.600 -0.066 0.000 2.271 49 M HA 0.426 4.906 4.480 0.001 0.000 0.285 49 M C -1.411 174.897 176.300 0.014 0.000 1.059 49 M CA -0.888 54.406 55.300 -0.009 0.000 0.940 49 M CB 1.453 34.087 32.600 0.057 0.000 1.636 49 M HN 0.811 nan 8.290 nan 0.000 0.460 50 I N 2.827 123.403 120.570 0.010 0.000 2.575 50 I HA 0.540 4.710 4.170 0.001 0.000 0.285 50 I C -0.993 175.145 176.117 0.035 0.000 1.085 50 I CA 0.711 62.025 61.300 0.023 0.000 1.403 50 I CB 0.974 38.970 38.000 -0.007 0.000 1.409 50 I HN 0.741 nan 8.210 nan 0.000 0.557 51 E N 4.283 124.512 120.200 0.048 0.000 2.449 51 E HA 0.775 5.126 4.350 0.001 0.000 0.278 51 E C -1.220 175.322 176.600 -0.096 0.000 0.992 51 E CA -1.158 55.247 56.400 0.008 0.000 0.807 51 E CB 1.130 30.864 29.700 0.058 0.000 1.350 51 E HN 0.874 nan 8.360 nan 0.000 0.462 52 A N 0.833 123.572 122.820 -0.135 0.000 2.407 52 A HA 0.287 4.607 4.320 0.001 0.000 0.248 52 A C -0.329 177.012 177.584 -0.405 0.000 1.082 52 A CA -0.235 51.649 52.037 -0.254 0.000 0.785 52 A CB 0.177 19.076 19.000 -0.169 0.000 1.020 52 A HN 0.595 nan 8.150 nan 0.000 0.489 53 D N 1.797 121.806 120.400 -0.651 0.000 2.383 53 D HA 0.381 5.022 4.640 0.001 0.000 0.252 53 D C -2.462 173.662 176.300 -0.293 0.000 1.166 53 D CA -1.164 52.367 54.000 -0.783 0.000 0.879 53 D CB 0.810 41.098 40.800 -0.853 0.000 1.164 53 D HN 0.206 nan 8.370 nan 0.000 0.462 54 P HA 0.401 nan 4.420 nan 0.000 0.305 54 P C -1.462 175.853 177.300 0.025 0.000 1.378 54 P CA -0.807 62.279 63.100 -0.023 0.000 0.926 54 P CB 1.695 33.408 31.700 0.022 0.000 1.051 55 A N 3.376 126.202 122.820 0.011 0.000 2.286 55 A HA 0.684 5.005 4.320 0.001 0.000 0.286 55 A C 0.795 178.358 177.584 -0.035 0.000 1.097 55 A CA 0.019 52.047 52.037 -0.015 0.000 0.821 55 A CB 0.405 19.404 19.000 -0.003 0.000 1.076 55 A HN 0.532 nan 8.150 nan 0.000 0.490 56 K N -1.200 119.165 120.400 -0.058 0.000 1.379 56 K HA 0.020 4.340 4.320 0.001 0.000 0.097 56 K C -0.781 175.771 176.600 -0.081 0.000 2.247 56 K CA 0.164 56.403 56.287 -0.080 0.000 0.961 56 K CB -0.417 31.986 32.500 -0.160 0.000 2.447 56 K HN 0.775 nan 8.250 nan 0.000 0.327 57 L N -0.359 120.823 121.223 -0.069 0.000 2.323 57 L HA 0.876 5.217 4.340 0.001 0.000 0.265 57 L C -0.594 176.261 176.870 -0.026 0.000 1.012 57 L CA -1.038 53.771 54.840 -0.052 0.000 0.820 57 L CB 1.599 43.621 42.059 -0.061 0.000 1.334 57 L HN -0.199 nan 8.230 nan 0.000 0.427 58 V N 1.416 121.321 119.914 -0.015 0.000 2.697 58 V HA 0.395 4.515 4.120 0.001 0.000 0.300 58 V C -0.118 175.981 176.094 0.008 0.000 1.115 58 V CA -0.702 61.597 62.300 -0.002 0.000 0.912 58 V CB 1.806 33.628 31.823 -0.003 0.000 1.024 58 V HN 0.840 nan 8.190 nan 0.000 0.431 59 K N 2.347 122.757 120.400 0.016 0.000 2.295 59 K HA 0.499 4.820 4.320 0.001 0.000 0.270 59 K C -0.292 176.330 176.600 0.037 0.000 1.011 59 K CA -0.062 56.242 56.287 0.027 0.000 0.953 59 K CB 1.396 33.917 32.500 0.034 0.000 0.956 59 K HN 0.691 nan 8.250 nan 0.000 0.477 60 V N 3.407 123.350 119.914 0.049 0.000 2.326 60 V HA 0.447 4.567 4.120 0.001 0.000 0.281 60 V C -0.750 175.398 176.094 0.090 0.000 1.015 60 V CA -0.787 61.565 62.300 0.087 0.000 0.823 60 V CB 0.479 32.388 31.823 0.144 0.000 1.009 60 V HN 0.548 nan 8.190 nan 0.000 0.436 61 L N 7.523 128.801 121.223 0.092 0.000 2.395 61 L HA 0.552 4.893 4.340 0.001 0.000 0.269 61 L C -2.065 174.883 176.870 0.131 0.000 1.133 61 L CA -1.608 53.287 54.840 0.092 0.000 0.812 61 L CB 1.567 43.684 42.059 0.097 0.000 1.125 61 L HN 0.474 nan 8.230 nan 0.000 0.452 62 P HA 0.255 nan 4.420 nan 0.000 0.297 62 P C -2.630 174.750 177.300 0.133 0.000 1.342 62 P CA -2.090 61.095 63.100 0.141 0.000 0.801 62 P CB 0.848 32.458 31.700 -0.150 0.000 0.920 63 P HA 0.236 nan 4.420 nan 0.000 0.281 63 P C -0.344 177.012 177.300 0.093 0.000 1.286 63 P CA 0.114 63.265 63.100 0.085 0.000 0.772 63 P CB 0.417 32.147 31.700 0.049 0.000 0.862 64 L N 0.006 121.290 121.223 0.102 0.000 0.674 64 L HA -0.106 4.234 4.340 0.001 0.000 0.368 64 L C 0.258 177.222 176.870 0.156 0.000 1.003 64 L CA -0.524 54.382 54.840 0.109 0.000 1.214 64 L CB -1.449 40.667 42.059 0.095 0.000 0.502 64 L HN 0.481 nan 8.230 nan 0.000 0.301 65 A N 2.083 124.998 122.820 0.157 0.000 2.406 65 A HA 0.739 5.060 4.320 0.001 0.000 0.243 65 A C 1.063 178.787 177.584 0.235 0.000 1.082 65 A CA 0.979 53.141 52.037 0.208 0.000 0.786 65 A CB 0.796 19.892 19.000 0.160 0.000 1.029 65 A HN 1.252 nan 8.150 nan 0.000 0.495 66 G N -0.293 108.699 108.800 0.319 0.000 3.083 66 G HA2 0.141 4.102 3.960 0.001 0.000 0.210 66 G HA3 0.141 4.102 3.960 0.001 0.000 0.210 66 G C 0.542 175.739 174.900 0.495 0.000 1.571 66 G CA -0.032 45.349 45.100 0.467 0.000 0.727 66 G HN 0.791 nan 8.290 nan 0.000 0.988 67 R N 1.470 122.184 120.500 0.358 0.000 2.316 67 R HA 0.432 4.772 4.340 0.001 0.000 0.314 67 R C -0.466 175.943 176.300 0.181 0.000 1.069 67 R CA -0.284 55.960 56.100 0.241 0.000 0.959 67 R CB 0.123 30.470 30.300 0.079 0.000 0.987 67 R HN 0.140 nan 8.270 nan 0.000 0.446 68 I N 6.276 126.947 120.570 0.168 0.000 2.352 68 I HA 0.020 4.191 4.170 0.001 0.000 0.290 68 I C 1.063 177.231 176.117 0.085 0.000 1.036 68 I CA -0.418 60.949 61.300 0.112 0.000 1.336 68 I CB 1.586 39.623 38.000 0.063 0.000 1.407 68 I HN 0.562 nan 8.210 nan 0.000 0.497 69 V N 4.397 124.359 119.914 0.079 0.000 2.521 69 V HA 0.083 4.203 4.120 0.001 0.000 0.239 69 V C 1.224 177.345 176.094 0.045 0.000 1.053 69 V CA 1.097 63.428 62.300 0.052 0.000 1.073 69 V CB -0.488 31.359 31.823 0.039 0.000 0.746 69 V HN 0.870 nan 8.190 nan 0.000 0.476 70 S N 0.290 116.023 115.700 0.055 0.000 2.537 70 S HA 0.762 5.233 4.470 0.001 0.000 0.301 70 S C -0.817 173.825 174.600 0.070 0.000 1.092 70 S CA -0.422 57.807 58.200 0.049 0.000 1.048 70 S CB 1.378 64.600 63.200 0.037 0.000 1.053 70 S HN 0.164 nan 8.310 nan 0.000 0.501 71 L N 3.376 124.630 121.223 0.051 0.000 2.415 71 L HA 0.384 4.725 4.340 0.001 0.000 0.268 71 L C -1.298 175.598 176.870 0.043 0.000 0.984 71 L CA -0.617 54.256 54.840 0.056 0.000 0.853 71 L CB 1.044 43.119 42.059 0.026 0.000 1.215 71 L HN 0.760 nan 8.230 nan 0.000 0.419 72 N N 3.705 122.436 118.700 0.051 0.000 2.364 72 N HA 0.391 5.132 4.740 0.001 0.000 0.264 72 N C -0.746 174.783 175.510 0.032 0.000 1.263 72 N CA -0.521 52.548 53.050 0.031 0.000 0.959 72 N CB 0.302 38.802 38.487 0.020 0.000 1.204 72 N HN 0.229 nan 8.380 nan 0.000 0.550 73 K N -0.487 119.925 120.400 0.020 0.000 7.323 73 K HA -0.187 4.133 4.320 0.001 0.000 0.689 73 K C -0.968 175.640 176.600 0.014 0.000 2.565 73 K CA 0.606 56.903 56.287 0.017 0.000 1.883 73 K CB -0.975 31.539 32.500 0.024 0.000 1.982 73 K HN 0.626 nan 8.250 nan 0.000 0.295 74 Q N 1.147 120.952 119.800 0.009 0.000 2.195 74 Q HA 0.573 4.913 4.340 0.001 0.000 0.250 74 Q C -0.062 175.941 176.000 0.005 0.000 0.988 74 Q CA -1.447 54.360 55.803 0.007 0.000 0.911 74 Q CB 1.085 29.827 28.738 0.006 0.000 1.258 74 Q HN 0.436 nan 8.270 nan 0.000 0.475 75 L N 1.125 122.351 121.223 0.005 0.000 2.540 75 L HA 0.155 4.495 4.340 0.001 0.000 0.276 75 L C 1.031 177.902 176.870 0.002 0.000 1.212 75 L CA 2.293 57.135 54.840 0.004 0.000 0.893 75 L CB -0.462 41.601 42.059 0.006 0.000 1.138 75 L HN 0.938 nan 8.230 nan 0.000 0.491 76 G N 2.739 111.538 108.800 -0.000 0.000 2.199 76 G HA2 -0.247 3.714 3.960 0.001 0.000 0.254 76 G HA3 -0.247 3.714 3.960 0.001 0.000 0.254 76 G C 0.305 175.202 174.900 -0.004 0.000 0.982 76 G CA 0.237 45.336 45.100 -0.003 0.000 0.632 76 G HN 0.663 nan 8.290 nan 0.000 0.529 77 D N 0.934 121.333 120.400 -0.002 0.000 2.363 77 D HA 0.480 5.121 4.640 0.001 0.000 0.240 77 D C 0.597 176.894 176.300 -0.005 0.000 1.236 77 D CA 0.192 54.191 54.000 -0.002 0.000 0.927 77 D CB 0.364 41.165 40.800 0.001 0.000 1.150 77 D HN 0.390 nan 8.370 nan 0.000 0.458 78 E N 0.124 120.320 120.200 -0.006 0.000 2.035 78 E HA 0.371 4.722 4.350 0.001 0.000 0.271 78 E C -0.572 176.022 176.600 -0.009 0.000 0.953 78 E CA -0.542 55.853 56.400 -0.009 0.000 0.777 78 E CB 1.371 31.066 29.700 -0.008 0.000 1.104 78 E HN 0.143 nan 8.360 nan 0.000 0.408 79 V N 1.545 121.452 119.914 -0.011 0.000 2.732 79 V HA 0.858 4.979 4.120 0.001 0.000 0.310 79 V C 0.339 176.424 176.094 -0.015 0.000 1.053 79 V CA 0.726 63.019 62.300 -0.013 0.000 0.957 79 V CB 1.156 32.972 31.823 -0.011 0.000 1.018 79 V HN 0.737 nan 8.190 nan 0.000 0.452 80 K N 2.738 123.128 120.400 -0.016 0.000 1.531 80 K HA 0.537 4.858 4.320 0.001 0.000 0.116 80 K C 0.934 177.522 176.600 -0.019 0.000 2.527 80 K CA 0.955 57.232 56.287 -0.017 0.000 1.110 80 K CB -1.782 30.706 32.500 -0.019 0.000 2.807 80 K HN 2.803 nan 8.250 nan 0.000 0.340 81 A N -0.426 122.381 122.820 -0.022 0.000 2.410 81 A HA 0.451 4.771 4.320 0.001 0.000 0.677 81 A C 1.730 179.297 177.584 -0.029 0.000 0.182 81 A CA 2.118 54.140 52.037 -0.025 0.000 0.178 81 A CB -1.848 17.140 19.000 -0.020 0.000 3.914 81 A HN 2.792 nan 8.150 nan 0.000 0.540 82 G N 1.839 110.617 108.800 -0.036 0.000 2.302 82 G HA2 -0.260 3.700 3.960 0.001 0.000 0.263 82 G HA3 -0.260 3.700 3.960 0.001 0.000 0.263 82 G C 0.077 174.947 174.900 -0.050 0.000 0.995 82 G CA 1.239 46.314 45.100 -0.042 0.000 0.622 82 G HN 1.605 nan 8.290 nan 0.000 0.538 83 D N 0.455 120.828 120.400 -0.046 0.000 2.382 83 D HA 0.439 5.079 4.640 0.001 0.000 0.245 83 D C 0.764 177.023 176.300 -0.069 0.000 1.120 83 D CA -0.255 53.717 54.000 -0.047 0.000 0.890 83 D CB 1.512 42.292 40.800 -0.033 0.000 1.201 83 D HN 0.180 nan 8.370 nan 0.000 0.433 84 V N 3.821 123.692 119.914 -0.072 0.000 2.479 84 V HA -0.010 4.110 4.120 0.001 0.000 0.281 84 V C 1.479 177.517 176.094 -0.093 0.000 1.031 84 V CA 0.170 62.406 62.300 -0.107 0.000 1.038 84 V CB 0.371 32.141 31.823 -0.088 0.000 0.981 84 V HN 0.462 nan 8.190 nan 0.000 0.478 85 L N 5.177 126.308 121.223 -0.153 0.000 2.130 85 L HA 0.257 4.598 4.340 0.001 0.000 0.200 85 L C 0.558 177.491 176.870 0.104 0.000 1.075 85 L CA 1.082 55.905 54.840 -0.028 0.000 0.768 85 L CB -0.118 41.947 42.059 0.011 0.000 0.933 85 L HN 0.695 nan 8.230 nan 0.000 0.451 86 F N -1.733 118.175 119.950 -0.071 0.000 2.754 86 F HA 0.670 5.197 4.527 0.001 0.000 0.320 86 F C -0.650 175.116 175.800 -0.058 0.000 1.156 86 F CA -1.187 56.770 58.000 -0.073 0.000 0.950 86 F CB 1.247 40.179 39.000 -0.114 0.000 1.388 86 F HN -0.224 nan 8.300 nan 0.000 0.485 87 T N -0.359 114.296 114.554 0.169 0.000 2.991 87 T HA 0.749 5.099 4.350 0.001 0.000 0.303 87 T C -1.183 173.604 174.700 0.144 0.000 1.015 87 T CA -0.436 61.710 62.100 0.077 0.000 1.007 87 T CB 1.098 69.982 68.868 0.027 0.000 1.034 87 T HN 0.633 nan 8.240 nan 0.000 0.446 88 I N 2.761 123.416 120.570 0.142 0.000 2.437 88 I HA 0.500 4.671 4.170 0.001 0.000 0.298 88 I C -0.041 176.155 176.117 0.133 0.000 0.984 88 I CA -0.451 60.942 61.300 0.154 0.000 1.214 88 I CB 1.480 39.583 38.000 0.172 0.000 1.365 88 I HN 0.690 nan 8.210 nan 0.000 0.469 89 D N 3.992 124.479 120.400 0.145 0.000 2.329 89 D HA 0.292 4.932 4.640 0.001 0.000 0.232 89 D C -0.734 175.673 176.300 0.178 0.000 1.088 89 D CA -0.171 53.935 54.000 0.177 0.000 0.835 89 D CB 1.269 42.158 40.800 0.150 0.000 1.078 89 D HN 0.418 nan 8.370 nan 0.000 0.495 90 S N 2.629 118.426 115.700 0.162 0.000 2.475 90 S HA 0.612 5.082 4.470 0.001 0.000 0.298 90 S C 0.875 175.477 174.600 0.003 0.000 1.119 90 S CA -0.237 58.020 58.200 0.096 0.000 1.085 90 S CB 1.419 64.666 63.200 0.078 0.000 1.028 90 S HN 0.498 nan 8.310 nan 0.000 0.489 91 A N 3.737 126.563 122.820 0.010 0.000 2.067 91 A HA 0.085 4.406 4.320 0.001 0.000 0.217 91 A C 1.396 178.940 177.584 -0.067 0.000 1.156 91 A CA 1.224 53.231 52.037 -0.050 0.000 0.683 91 A CB -0.601 18.397 19.000 -0.004 0.000 0.808 91 A HN 0.852 nan 8.150 nan 0.000 0.455 92 D N 1.046 121.433 120.400 -0.022 0.000 2.084 92 D HA -0.161 4.479 4.640 0.001 0.000 0.194 92 D C 1.825 178.097 176.300 -0.046 0.000 0.990 92 D CA 1.692 55.682 54.000 -0.016 0.000 0.826 92 D CB -0.691 40.118 40.800 0.016 0.000 0.971 92 D HN 0.500 nan 8.370 nan 0.000 0.453 93 L N -0.057 121.132 121.223 -0.057 0.000 2.027 93 L HA 0.173 4.513 4.340 0.001 0.000 0.206 93 L C 2.321 179.110 176.870 -0.136 0.000 1.074 93 L CA 1.713 56.514 54.840 -0.065 0.000 0.745 93 L CB -1.502 40.542 42.059 -0.024 0.000 0.898 93 L HN -0.006 nan 8.230 nan 0.000 0.433 94 A N -1.091 121.542 122.820 -0.312 0.000 2.024 94 A HA -0.194 4.127 4.320 0.001 0.000 0.220 94 A C 2.381 179.850 177.584 -0.191 0.000 1.164 94 A CA 1.653 53.425 52.037 -0.443 0.000 0.643 94 A CB -0.559 17.881 19.000 -0.933 0.000 0.806 94 A HN 0.617 nan 8.150 nan 0.000 0.451 95 Q N -0.958 118.762 119.800 -0.134 0.000 2.033 95 Q HA 0.006 4.347 4.340 0.001 0.000 0.196 95 Q C 2.478 178.450 176.000 -0.047 0.000 0.970 95 Q CA 1.376 57.137 55.803 -0.071 0.000 0.828 95 Q CB -0.399 28.309 28.738 -0.051 0.000 0.895 95 Q HN 0.603 nan 8.270 nan 0.000 0.440 96 A N 1.526 124.320 122.820 -0.043 0.000 1.972 96 A HA -0.202 4.118 4.320 0.001 0.000 0.219 96 A C 1.785 179.356 177.584 -0.021 0.000 1.169 96 A CA 1.467 53.489 52.037 -0.026 0.000 0.635 96 A CB -0.457 18.532 19.000 -0.019 0.000 0.810 96 A HN 0.328 nan 8.150 nan 0.000 0.446 97 N N 0.114 118.798 118.700 -0.026 0.000 2.039 97 N HA -0.149 4.592 4.740 0.001 0.000 0.193 97 N C 2.135 177.639 175.510 -0.009 0.000 1.044 97 N CA 1.736 54.779 53.050 -0.013 0.000 0.847 97 N CB -0.760 37.722 38.487 -0.008 0.000 1.030 97 N HN 0.470 nan 8.380 nan 0.000 0.422 98 S N 0.917 116.608 115.700 -0.015 0.000 2.365 98 S HA -0.188 4.282 4.470 0.001 0.000 0.225 98 S C 1.318 175.913 174.600 -0.008 0.000 1.039 98 S CA 1.730 59.925 58.200 -0.009 0.000 1.033 98 S CB -0.406 62.786 63.200 -0.013 0.000 0.887 98 S HN 0.185 nan 8.310 nan 0.000 0.447 99 D N 1.003 121.395 120.400 -0.013 0.000 2.123 99 D HA 0.011 4.651 4.640 0.001 0.000 0.196 99 D C 2.199 178.494 176.300 -0.008 0.000 0.992 99 D CA 1.457 55.450 54.000 -0.011 0.000 0.833 99 D CB -0.562 40.230 40.800 -0.013 0.000 0.954 99 D HN 0.516 nan 8.370 nan 0.000 0.455 100 A N 0.459 123.274 122.820 -0.008 0.000 1.930 100 A HA 0.145 4.465 4.320 0.001 0.000 0.215 100 A C 2.225 179.808 177.584 -0.001 0.000 1.176 100 A CA 1.596 53.629 52.037 -0.006 0.000 0.632 100 A CB -0.585 18.412 19.000 -0.005 0.000 0.819 100 A HN 0.207 nan 8.150 nan 0.000 0.445 101 A N -0.018 122.802 122.820 0.001 0.000 1.972 101 A HA -0.108 4.212 4.320 0.001 0.000 0.219 101 A C 2.075 179.662 177.584 0.005 0.000 1.169 101 A CA 1.665 53.704 52.037 0.004 0.000 0.635 101 A CB -0.235 18.769 19.000 0.007 0.000 0.810 101 A HN 0.381 nan 8.150 nan 0.000 0.446 102 K N -0.112 120.289 120.400 0.002 0.000 1.975 102 K HA 0.084 4.405 4.320 0.001 0.000 0.210 102 K C 2.330 178.932 176.600 0.002 0.000 1.041 102 K CA 1.224 57.512 56.287 0.002 0.000 0.942 102 K CB -1.372 31.128 32.500 -0.000 0.000 0.729 102 K HN 0.346 nan 8.250 nan 0.000 0.439 103 A N 2.016 124.835 122.820 -0.002 0.000 1.954 103 A HA -0.291 4.029 4.320 0.001 0.000 0.222 103 A C 2.316 179.899 177.584 -0.001 0.000 1.199 103 A CA 2.542 54.575 52.037 -0.006 0.000 0.657 103 A CB -0.600 18.392 19.000 -0.013 0.000 0.823 103 A HN 0.417 nan 8.150 nan 0.000 0.463 104 R N -1.085 119.417 120.500 0.003 0.000 2.127 104 R HA 0.152 4.492 4.340 0.001 0.000 0.217 104 R C 2.228 178.540 176.300 0.021 0.000 1.074 104 R CA 1.138 57.245 56.100 0.011 0.000 0.991 104 R CB -0.314 29.992 30.300 0.009 0.000 0.895 104 R HN 0.438 nan 8.270 nan 0.000 0.450 105 A N 0.451 123.280 122.820 0.016 0.000 1.968 105 A HA 0.043 4.364 4.320 0.001 0.000 0.217 105 A C 2.196 179.793 177.584 0.022 0.000 1.169 105 A CA 1.307 53.355 52.037 0.018 0.000 0.638 105 A CB -0.428 18.579 19.000 0.012 0.000 0.812 105 A HN 0.475 nan 8.150 nan 0.000 0.446 106 A N -0.921 121.912 122.820 0.021 0.000 1.970 106 A HA 0.061 4.382 4.320 0.001 0.000 0.216 106 A C 2.158 179.771 177.584 0.048 0.000 1.170 106 A CA 1.345 53.398 52.037 0.026 0.000 0.645 106 A CB -0.462 18.547 19.000 0.015 0.000 0.816 106 A HN 0.527 nan 8.150 nan 0.000 0.447 107 M N -0.266 119.366 119.600 0.054 0.000 2.279 107 M HA -0.137 4.343 4.480 0.001 0.000 0.264 107 M C 1.866 178.270 176.300 0.172 0.000 1.062 107 M CA 1.904 57.270 55.300 0.111 0.000 1.099 107 M CB -0.282 32.355 32.600 0.062 0.000 1.394 107 M HN 0.433 nan 8.290 nan 0.000 0.426 108 T N 0.759 115.368 114.554 0.093 0.000 2.701 108 T HA -0.133 4.217 4.350 0.001 0.000 0.263 108 T C 1.826 176.546 174.700 0.033 0.000 1.040 108 T CA 1.402 63.539 62.100 0.061 0.000 1.147 108 T CB -0.130 68.758 68.868 0.034 0.000 0.865 108 T HN 0.387 nan 8.240 nan 0.000 0.426 109 M N 1.011 120.629 119.600 0.030 0.000 2.082 109 M HA -0.139 4.341 4.480 0.001 0.000 0.258 109 M C 2.826 179.129 176.300 0.006 0.000 1.069 109 M CA 1.707 57.014 55.300 0.012 0.000 1.102 109 M CB -1.019 31.589 32.600 0.013 0.000 1.336 109 M HN 0.341 nan 8.290 nan 0.000 0.404 110 A N -0.013 122.838 122.820 0.052 0.000 1.892 110 A HA -0.256 4.064 4.320 0.001 0.000 0.218 110 A C 2.171 179.702 177.584 -0.087 0.000 1.188 110 A CA 2.243 54.324 52.037 0.073 0.000 0.631 110 A CB -0.684 18.484 19.000 0.279 0.000 0.822 110 A HN 0.373 nan 8.150 nan 0.000 0.447 111 R N -0.774 119.629 120.500 -0.163 0.000 2.075 111 R HA -0.050 4.291 4.340 0.001 0.000 0.232 111 R C 2.239 178.416 176.300 -0.206 0.000 1.126 111 R CA 1.517 57.386 56.100 -0.385 0.000 0.963 111 R CB -0.574 29.552 30.300 -0.289 0.000 0.858 111 R HN 0.365 nan 8.270 nan 0.000 0.435 112 R N 0.895 121.331 120.500 -0.106 0.000 2.080 112 R HA -0.088 4.253 4.340 0.001 0.000 0.236 112 R C 1.956 178.211 176.300 -0.074 0.000 1.137 112 R CA 1.711 57.769 56.100 -0.070 0.000 0.943 112 R CB -1.273 29.005 30.300 -0.037 0.000 0.846 112 R HN 0.390 nan 8.270 nan 0.000 0.431 113 N N 0.458 119.115 118.700 -0.072 0.000 2.058 113 N HA -0.183 4.558 4.740 0.001 0.000 0.191 113 N C 1.837 177.290 175.510 -0.096 0.000 1.037 113 N CA 1.452 54.462 53.050 -0.066 0.000 0.848 113 N CB -0.188 38.267 38.487 -0.054 0.000 1.021 113 N HN 0.090 nan 8.380 nan 0.000 0.422 114 L N 2.057 123.186 121.223 -0.157 0.000 2.043 114 L HA -0.187 4.153 4.340 0.001 0.000 0.212 114 L C 1.534 178.318 176.870 -0.142 0.000 1.075 114 L CA 1.908 56.617 54.840 -0.217 0.000 0.752 114 L CB -0.778 41.080 42.059 -0.335 0.000 0.891 114 L HN 0.090 nan 8.230 nan 0.000 0.432 115 D N -1.054 119.270 120.400 -0.128 0.000 2.218 115 D HA -0.131 4.509 4.640 0.001 0.000 0.204 115 D C 2.268 178.552 176.300 -0.026 0.000 0.976 115 D CA 0.539 54.498 54.000 -0.069 0.000 0.853 115 D CB -0.055 40.700 40.800 -0.074 0.000 0.939 115 D HN 0.317 nan 8.370 nan 0.000 0.481 116 R N 0.420 120.902 120.500 -0.030 0.000 2.088 116 R HA -0.151 4.190 4.340 0.001 0.000 0.232 116 R C 2.265 178.578 176.300 0.021 0.000 1.136 116 R CA 1.124 57.220 56.100 -0.007 0.000 0.926 116 R CB -0.832 29.460 30.300 -0.013 0.000 0.837 116 R HN 0.280 nan 8.270 nan 0.000 0.429 117 Q N 0.783 120.601 119.800 0.029 0.000 2.197 117 Q HA -0.163 4.177 4.340 0.001 0.000 0.207 117 Q C 1.214 177.318 176.000 0.174 0.000 0.984 117 Q CA 2.151 58.015 55.803 0.101 0.000 0.869 117 Q CB -0.162 28.631 28.738 0.092 0.000 0.906 117 Q HN 0.281 nan 8.270 nan 0.000 0.426 118 R N 0.938 121.527 120.500 0.148 0.000 4.874 118 R HA 0.022 4.362 4.340 0.001 0.000 0.173 118 R C 0.561 176.903 176.300 0.069 0.000 2.034 118 R CA 1.164 57.352 56.100 0.146 0.000 1.630 118 R CB -1.015 29.351 30.300 0.110 0.000 1.372 118 R HN 0.544 nan 8.270 nan 0.000 0.843 119 E N -1.346 118.890 120.200 0.059 0.000 1.898 119 E HA 0.094 4.444 4.350 0.001 0.000 0.203 119 E C -0.876 175.738 176.600 0.023 0.000 1.004 119 E CA -0.095 56.323 56.400 0.030 0.000 1.292 119 E CB 0.063 29.777 29.700 0.023 0.000 3.886 119 E HN 0.360 nan 8.360 nan 0.000 0.918 120 L N 2.626 123.869 121.223 0.034 0.000 2.325 120 L HA 0.357 4.698 4.340 0.001 0.000 0.279 120 L C -0.061 176.816 176.870 0.011 0.000 1.054 120 L CA 0.002 54.856 54.840 0.024 0.000 0.804 120 L CB 0.972 43.052 42.059 0.035 0.000 1.200 120 L HN 0.196 nan 8.230 nan 0.000 0.436 121 D N 2.523 122.925 120.400 0.003 0.000 3.267 121 D HA -0.080 4.561 4.640 0.001 0.000 0.197 121 D C -0.323 175.964 176.300 -0.021 0.000 1.236 121 D CA 1.791 55.787 54.000 -0.007 0.000 0.604 121 D CB -0.414 40.384 40.800 -0.002 0.000 0.989 121 D HN 0.719 nan 8.370 nan 0.000 0.409 122 K N -0.188 120.191 120.400 -0.034 0.000 2.165 122 K HA 0.431 4.752 4.320 0.001 0.000 0.385 122 K C 0.920 177.466 176.600 -0.090 0.000 1.630 122 K CA 0.077 56.320 56.287 -0.072 0.000 1.165 122 K CB -0.523 31.920 32.500 -0.095 0.000 1.401 122 K HN 0.287 nan 8.250 nan 0.000 0.471 123 S N -0.292 115.361 115.700 -0.079 0.000 2.580 123 S HA -0.238 4.233 4.470 0.001 0.000 0.251 123 S C 0.393 174.950 174.600 -0.071 0.000 1.281 123 S CA 2.432 60.596 58.200 -0.061 0.000 1.558 123 S CB -1.208 61.969 63.200 -0.038 0.000 1.996 123 S HN 2.488 nan 8.310 nan 0.000 0.656 124 E N 0.412 120.552 120.200 -0.100 0.000 5.927 124 E HA -0.158 4.192 4.350 0.001 0.000 0.230 124 E C -0.042 176.519 176.600 -0.064 0.000 1.566 124 E CA 1.249 57.588 56.400 -0.102 0.000 1.286 124 E CB -1.154 28.483 29.700 -0.104 0.000 0.975 124 E HN 0.951 nan 8.360 nan 0.000 0.314 125 I N -0.340 120.198 120.570 -0.054 0.000 3.916 125 I HA 0.850 5.020 4.170 0.001 0.000 0.277 125 I C -0.476 175.621 176.117 -0.033 0.000 1.112 125 I CA -0.785 60.480 61.300 -0.058 0.000 1.349 125 I CB 0.796 38.759 38.000 -0.062 0.000 1.205 125 I HN 1.142 nan 8.210 nan 0.000 0.400 126 A N 0.904 123.710 122.820 -0.023 0.000 1.836 126 A HA 0.374 4.695 4.320 0.001 0.000 0.291 126 A C -0.333 177.249 177.584 -0.004 0.000 1.178 126 A CA 0.112 52.143 52.037 -0.010 0.000 0.617 126 A CB -1.986 17.007 19.000 -0.011 0.000 1.606 126 A HN 2.155 nan 8.150 nan 0.000 0.267 127 A N 3.150 125.972 122.820 0.003 0.000 2.399 127 A HA 0.686 5.007 4.320 0.001 0.000 0.327 127 A C 0.524 178.121 177.584 0.020 0.000 1.367 127 A CA 0.011 52.053 52.037 0.009 0.000 0.842 127 A CB 0.270 19.277 19.000 0.011 0.000 1.142 127 A HN 1.763 nan 8.150 nan 0.000 0.495 128 K N 1.833 122.246 120.400 0.022 0.000 2.708 128 K HA 0.206 4.526 4.320 0.001 0.000 0.219 128 K C 0.951 177.610 176.600 0.098 0.000 1.068 128 K CA -0.130 56.187 56.287 0.052 0.000 1.212 128 K CB -0.061 32.451 32.500 0.020 0.000 0.978 128 K HN 0.597 nan 8.250 nan 0.000 0.475 129 R N 1.613 122.156 120.500 0.072 0.000 2.162 129 R HA -0.279 4.062 4.340 0.001 0.000 0.245 129 R C 1.163 177.527 176.300 0.107 0.000 1.129 129 R CA 2.342 58.491 56.100 0.081 0.000 0.940 129 R CB -0.951 29.380 30.300 0.051 0.000 0.875 129 R HN 0.711 nan 8.270 nan 0.000 0.437 130 D N -0.158 120.292 120.400 0.083 0.000 2.640 130 D HA -0.293 4.348 4.640 0.001 0.000 0.193 130 D C 1.491 177.849 176.300 0.097 0.000 1.063 130 D CA 1.845 55.889 54.000 0.073 0.000 0.923 130 D CB -0.700 40.138 40.800 0.063 0.000 0.883 130 D HN 0.360 nan 8.370 nan 0.000 0.463 131 F N 0.874 120.826 119.950 0.004 0.000 2.025 131 F HA -0.001 4.527 4.527 0.001 0.000 0.291 131 F C 2.432 178.238 175.800 0.010 0.000 1.150 131 F CA 1.599 59.601 58.000 0.004 0.000 1.166 131 F CB -0.501 38.499 39.000 0.001 0.000 0.995 131 F HN -0.139 nan 8.300 nan 0.000 0.474 132 E N -0.193 120.236 120.200 0.382 0.000 2.448 132 E HA -0.237 4.113 4.350 0.001 0.000 0.203 132 E C 2.006 178.625 176.600 0.031 0.000 1.046 132 E CA 0.499 57.037 56.400 0.229 0.000 0.871 132 E CB -0.045 29.804 29.700 0.249 0.000 0.790 132 E HN 0.422 nan 8.360 nan 0.000 0.545 133 Q N -0.419 119.382 119.800 0.001 0.000 1.990 133 Q HA 0.011 4.351 4.340 0.001 0.000 0.195 133 Q C 2.047 178.004 176.000 -0.071 0.000 0.977 133 Q CA 1.283 57.074 55.803 -0.020 0.000 0.828 133 Q CB -0.315 28.423 28.738 0.001 0.000 0.896 133 Q HN 0.297 nan 8.270 nan 0.000 0.447 134 A N 1.295 124.044 122.820 -0.118 0.000 2.186 134 A HA -0.182 4.139 4.320 0.001 0.000 0.219 134 A C 1.900 179.372 177.584 -0.186 0.000 1.159 134 A CA 1.360 53.315 52.037 -0.136 0.000 0.680 134 A CB -0.345 18.564 19.000 -0.152 0.000 0.787 134 A HN 0.329 nan 8.150 nan 0.000 0.467 135 Q N 0.095 119.727 119.800 -0.280 0.000 1.994 135 Q HA -0.112 4.229 4.340 0.001 0.000 0.198 135 Q C 2.325 178.307 176.000 -0.031 0.000 0.976 135 Q CA 1.969 57.642 55.803 -0.218 0.000 0.828 135 Q CB -0.743 27.808 28.738 -0.311 0.000 0.894 135 Q HN 0.516 nan 8.270 nan 0.000 0.432 136 S N 0.698 116.381 115.700 -0.028 0.000 2.402 136 S HA -0.170 4.300 4.470 0.001 0.000 0.233 136 S C 1.199 175.802 174.600 0.005 0.000 1.030 136 S CA 1.673 59.872 58.200 -0.001 0.000 1.003 136 S CB -0.210 62.990 63.200 0.000 0.000 0.813 136 S HN 0.376 nan 8.310 nan 0.000 0.477 137 D N -0.433 119.970 120.400 0.005 0.000 2.117 137 D HA -0.088 4.552 4.640 0.001 0.000 0.197 137 D C 1.504 177.843 176.300 0.064 0.000 0.987 137 D CA 1.217 55.229 54.000 0.020 0.000 0.829 137 D CB -0.466 40.338 40.800 0.008 0.000 0.961 137 D HN 0.643 nan 8.370 nan 0.000 0.460 138 Y N 0.945 121.204 120.300 -0.068 0.000 2.200 138 Y HA -0.231 4.320 4.550 0.001 0.000 0.290 138 Y C 2.071 177.947 175.900 -0.040 0.000 1.137 138 Y CA 1.345 59.412 58.100 -0.056 0.000 1.163 138 Y CB 0.112 38.529 38.460 -0.071 0.000 0.988 138 Y HN -0.149 nan 8.280 nan 0.000 0.518 139 D N 0.197 120.571 120.400 -0.043 0.000 2.127 139 D HA -0.318 4.323 4.640 0.001 0.000 0.190 139 D C 2.143 178.359 176.300 -0.139 0.000 1.000 139 D CA 2.132 56.062 54.000 -0.117 0.000 0.839 139 D CB -0.464 40.314 40.800 -0.038 0.000 0.955 139 D HN 0.538 nan 8.370 nan 0.000 0.446 140 Q N -0.342 119.411 119.800 -0.077 0.000 2.014 140 Q HA -0.238 4.103 4.340 0.001 0.000 0.207 140 Q C 2.138 178.083 176.000 -0.091 0.000 0.993 140 Q CA 2.280 58.044 55.803 -0.066 0.000 0.850 140 Q CB -0.419 28.299 28.738 -0.033 0.000 0.916 140 Q HN 0.331 nan 8.270 nan 0.000 0.417 141 A N 0.634 123.398 122.820 -0.094 0.000 1.908 141 A HA -0.196 4.125 4.320 0.001 0.000 0.218 141 A C 2.281 179.773 177.584 -0.154 0.000 1.181 141 A CA 2.015 53.999 52.037 -0.087 0.000 0.627 141 A CB -1.163 17.827 19.000 -0.017 0.000 0.818 141 A HN 0.618 nan 8.150 nan 0.000 0.445 142 A N -0.717 121.917 122.820 -0.311 0.000 1.845 142 A HA -0.133 4.188 4.320 0.001 0.000 0.215 142 A C 2.490 179.968 177.584 -0.176 0.000 1.195 142 A CA 2.361 54.205 52.037 -0.321 0.000 0.616 142 A CB -1.278 17.411 19.000 -0.518 0.000 0.832 142 A HN 0.721 nan 8.150 nan 0.000 0.443 143 S N -0.426 115.182 115.700 -0.153 0.000 2.378 143 S HA -0.308 4.162 4.470 0.001 0.000 0.229 143 S C 1.925 176.484 174.600 -0.069 0.000 1.052 143 S CA 2.233 60.377 58.200 -0.093 0.000 1.084 143 S CB -0.443 62.711 63.200 -0.076 0.000 0.950 143 S HN 0.645 nan 8.310 nan 0.000 0.440 144 E N -0.025 120.134 120.200 -0.067 0.000 2.051 144 E HA -0.084 4.267 4.350 0.001 0.000 0.192 144 E C 2.368 178.942 176.600 -0.043 0.000 0.991 144 E CA 1.200 57.572 56.400 -0.046 0.000 0.799 144 E CB -0.332 29.346 29.700 -0.037 0.000 0.748 144 E HN 0.525 nan 8.360 nan 0.000 0.449 145 S N 0.279 115.948 115.700 -0.052 0.000 2.382 145 S HA -0.207 4.264 4.470 0.001 0.000 0.228 145 S C 1.856 176.434 174.600 -0.036 0.000 1.027 145 S CA 1.270 59.447 58.200 -0.039 0.000 0.991 145 S CB -0.084 63.094 63.200 -0.037 0.000 0.823 145 S HN 0.241 nan 8.310 nan 0.000 0.469 146 Q N -0.153 119.619 119.800 -0.047 0.000 2.224 146 Q HA -0.067 4.274 4.340 0.001 0.000 0.203 146 Q C 2.627 178.611 176.000 -0.027 0.000 0.970 146 Q CA 1.510 57.291 55.803 -0.037 0.000 0.865 146 Q CB -0.316 28.395 28.738 -0.045 0.000 0.922 146 Q HN 0.651 nan 8.270 nan 0.000 0.445 147 R N 0.750 121.234 120.500 -0.027 0.000 2.127 147 R HA 0.258 4.599 4.340 0.001 0.000 0.217 147 R C 2.132 178.423 176.300 -0.016 0.000 1.074 147 R CA 1.110 57.197 56.100 -0.020 0.000 0.991 147 R CB -1.031 29.257 30.300 -0.021 0.000 0.895 147 R HN 0.344 nan 8.270 nan 0.000 0.450 148 A N 1.545 124.355 122.820 -0.017 0.000 1.873 148 A HA -0.139 4.182 4.320 0.001 0.000 0.215 148 A C 1.864 179.441 177.584 -0.011 0.000 1.186 148 A CA 1.477 53.505 52.037 -0.013 0.000 0.616 148 A CB -0.327 18.665 19.000 -0.013 0.000 0.823 148 A HN 0.461 nan 8.150 nan 0.000 0.442 149 D N -0.224 120.169 120.400 -0.012 0.000 2.309 149 D HA -0.005 4.636 4.640 0.001 0.000 0.212 149 D C 1.930 178.226 176.300 -0.008 0.000 0.968 149 D CA 1.174 55.169 54.000 -0.009 0.000 0.882 149 D CB -0.029 40.766 40.800 -0.010 0.000 0.918 149 D HN 0.455 nan 8.370 nan 0.000 0.503 150 A N 0.580 123.395 122.820 -0.009 0.000 1.924 150 A HA 0.054 4.374 4.320 0.001 0.000 0.211 150 A C 2.427 180.008 177.584 -0.005 0.000 1.198 150 A CA 1.343 53.375 52.037 -0.008 0.000 0.657 150 A CB -0.533 18.461 19.000 -0.010 0.000 0.852 150 A HN 0.226 nan 8.150 nan 0.000 0.454 151 R N -0.245 120.252 120.500 -0.006 0.000 2.091 151 R HA -0.031 4.309 4.340 0.001 0.000 0.238 151 R C 2.015 178.314 176.300 -0.002 0.000 1.136 151 R CA 1.863 57.961 56.100 -0.004 0.000 0.959 151 R CB -1.610 28.687 30.300 -0.005 0.000 0.856 151 R HN 0.496 nan 8.270 nan 0.000 0.437 152 L N -0.159 121.062 121.223 -0.004 0.000 2.201 152 L HA 0.147 4.488 4.340 0.001 0.000 0.212 152 L C 2.675 179.544 176.870 -0.000 0.000 1.105 152 L CA 1.720 56.559 54.840 -0.003 0.000 0.775 152 L CB -0.340 41.717 42.059 -0.003 0.000 0.913 152 L HN 0.465 nan 8.230 nan 0.000 0.440 153 A N -1.711 121.108 122.820 -0.001 0.000 1.903 153 A HA -0.135 4.186 4.320 0.001 0.000 0.213 153 A C 2.213 179.797 177.584 0.001 0.000 1.185 153 A CA 0.975 53.012 52.037 -0.000 0.000 0.628 153 A CB -0.522 18.477 19.000 -0.002 0.000 0.830 153 A HN 0.482 nan 8.150 nan 0.000 0.446 154 Q N 0.072 119.873 119.800 0.001 0.000 2.045 154 Q HA -0.213 4.127 4.340 0.001 0.000 0.206 154 Q C 1.827 177.831 176.000 0.006 0.000 0.991 154 Q CA 2.259 58.064 55.803 0.003 0.000 0.851 154 Q CB -0.264 28.475 28.738 0.003 0.000 0.911 154 Q HN 0.651 nan 8.270 nan 0.000 0.418 155 L N -1.798 119.429 121.223 0.006 0.000 2.492 155 L HA 0.261 4.602 4.340 0.001 0.000 0.223 155 L C 2.164 179.040 176.870 0.010 0.000 1.132 155 L CA 1.088 55.935 54.840 0.011 0.000 0.850 155 L CB -0.959 41.108 42.059 0.013 0.000 0.966 155 L HN 0.058 nan 8.230 nan 0.000 0.454 156 G N 0.351 109.154 108.800 0.006 0.000 2.442 156 G HA2 -0.044 3.917 3.960 0.001 0.000 0.219 156 G HA3 -0.044 3.917 3.960 0.001 0.000 0.219 156 G C 1.099 176.000 174.900 0.002 0.000 1.141 156 G CA 0.640 45.743 45.100 0.005 0.000 0.763 156 G HN 0.557 nan 8.290 nan 0.000 0.554 157 A N -0.430 122.391 122.820 0.002 0.000 2.985 157 A HA 0.524 4.844 4.320 0.001 0.000 0.303 157 A C 1.067 178.653 177.584 0.004 0.000 1.048 157 A CA -0.259 51.778 52.037 -0.000 0.000 1.016 157 A CB 0.046 19.045 19.000 -0.002 0.000 1.118 157 A HN 0.229 nan 8.150 nan 0.000 0.529 158 K N 0.283 120.688 120.400 0.008 0.000 2.591 158 K HA 0.220 4.541 4.320 0.001 0.000 0.197 158 K C 1.224 177.832 176.600 0.015 0.000 1.026 158 K CA 0.826 57.121 56.287 0.014 0.000 1.127 158 K CB -0.275 32.237 32.500 0.021 0.000 0.871 158 K HN 0.909 nan 8.250 nan 0.000 0.507 159 G N -0.427 108.377 108.800 0.006 0.000 2.278 159 G HA2 -0.227 3.734 3.960 0.001 0.000 0.210 159 G HA3 -0.227 3.734 3.960 0.001 0.000 0.210 159 G C 0.385 175.277 174.900 -0.013 0.000 1.000 159 G CA -0.350 44.749 45.100 -0.000 0.000 0.635 159 G HN 0.477 nan 8.290 nan 0.000 0.495 160 G N 1.480 110.277 108.800 -0.005 0.000 2.148 160 G HA2 0.455 4.416 3.960 0.001 0.000 0.275 160 G HA3 0.455 4.416 3.960 0.001 0.000 0.275 160 G C 1.311 176.193 174.900 -0.030 0.000 0.979 160 G CA 0.960 46.052 45.100 -0.013 0.000 1.154 160 G HN 1.267 nan 8.290 nan 0.000 0.377 161 G N 2.072 110.837 108.800 -0.057 0.000 2.770 161 G HA2 0.033 3.994 3.960 0.001 0.000 0.212 161 G HA3 0.033 3.994 3.960 0.001 0.000 0.212 161 G C 0.673 175.543 174.900 -0.049 0.000 1.357 161 G CA 0.983 46.045 45.100 -0.064 0.000 0.837 161 G HN 0.662 nan 8.290 nan 0.000 0.610 162 T N 0.809 115.328 114.554 -0.058 0.000 2.797 162 T HA 0.446 4.797 4.350 0.001 0.000 0.279 162 T C 1.401 176.084 174.700 -0.027 0.000 0.991 162 T CA -0.426 61.650 62.100 -0.041 0.000 0.979 162 T CB 1.679 70.519 68.868 -0.046 0.000 0.943 162 T HN 0.224 nan 8.240 nan 0.000 0.444 163 L N 2.414 123.630 121.223 -0.012 0.000 2.209 163 L HA 0.303 4.643 4.340 0.001 0.000 0.207 163 L C 0.561 177.434 176.870 0.005 0.000 1.094 163 L CA 0.111 54.954 54.840 0.005 0.000 0.790 163 L CB -0.651 41.414 42.059 0.010 0.000 0.932 163 L HN 0.705 nan 8.230 nan 0.000 0.447 164 Q N -0.098 119.699 119.800 -0.005 0.000 2.272 164 Q HA 0.005 4.345 4.340 0.001 0.000 0.307 164 Q C -0.572 175.428 176.000 -0.001 0.000 1.223 164 Q CA 0.309 56.108 55.803 -0.006 0.000 0.696 164 Q CB -1.383 27.350 28.738 -0.009 0.000 0.943 164 Q HN 0.590 nan 8.270 nan 0.000 0.330 165 A N 0.672 123.491 122.820 -0.002 0.000 2.313 165 A HA 0.904 5.224 4.320 0.001 0.000 0.323 165 A C 0.619 178.202 177.584 -0.001 0.000 1.133 165 A CA 0.026 52.064 52.037 0.001 0.000 0.847 165 A CB 1.090 20.091 19.000 0.002 0.000 1.308 165 A HN 0.639 nan 8.150 nan 0.000 0.475 166 G N -0.662 108.138 108.800 0.001 0.000 2.299 166 G HA2 0.567 4.528 3.960 0.001 0.000 0.256 166 G HA3 0.567 4.528 3.960 0.001 0.000 0.256 166 G C 0.442 175.346 174.900 0.008 0.000 1.259 166 G CA 0.852 45.955 45.100 0.004 0.000 0.943 166 G HN 1.947 nan 8.290 nan 0.000 0.479 167 G N 0.467 109.275 108.800 0.013 0.000 2.339 167 G HA2 0.640 4.600 3.960 0.001 0.000 0.275 167 G HA3 0.640 4.600 3.960 0.001 0.000 0.275 167 G C -0.114 174.805 174.900 0.032 0.000 1.323 167 G CA 0.209 45.322 45.100 0.022 0.000 0.927 167 G HN 1.938 nan 8.290 nan 0.000 0.486 168 G N -3.646 105.187 108.800 0.054 0.000 2.510 168 G HA2 0.623 4.584 3.960 0.001 0.000 0.277 168 G HA3 0.623 4.584 3.960 0.001 0.000 0.277 168 G C 0.170 175.165 174.900 0.158 0.000 1.223 168 G CA 1.273 46.418 45.100 0.075 0.000 0.887 168 G HN 2.415 nan 8.290 nan 0.000 0.485 169 H N -1.932 117.143 119.070 0.008 0.000 4.668 169 H HA -0.179 4.377 4.556 0.001 0.000 0.095 169 H C -0.316 175.023 175.328 0.017 0.000 0.599 169 H CA 2.010 58.066 56.048 0.013 0.000 1.148 169 H CB -1.249 28.519 29.762 0.010 0.000 0.502 169 H HN 0.621 nan 8.280 nan 0.000 0.702 170 I N 1.559 122.237 120.570 0.180 0.000 2.466 170 I HA 0.374 4.545 4.170 0.001 0.000 0.289 170 I C -0.564 175.588 176.117 0.057 0.000 1.026 170 I CA -0.588 60.774 61.300 0.104 0.000 1.078 170 I CB 1.670 39.681 38.000 0.019 0.000 1.249 170 I HN 0.150 nan 8.210 nan 0.000 0.429 171 L N 6.383 127.638 121.223 0.054 0.000 2.287 171 L HA 0.847 5.188 4.340 0.001 0.000 0.287 171 L C 0.063 176.914 176.870 -0.031 0.000 1.022 171 L CA -0.243 54.606 54.840 0.015 0.000 0.814 171 L CB 1.087 43.163 42.059 0.028 0.000 1.217 171 L HN 0.730 nan 8.230 nan 0.000 0.420 172 A N 4.556 127.334 122.820 -0.071 0.000 2.302 172 A HA 0.753 5.073 4.320 0.001 0.000 0.285 172 A C -0.928 176.514 177.584 -0.237 0.000 1.105 172 A CA -0.452 51.501 52.037 -0.140 0.000 0.816 172 A CB 1.039 19.974 19.000 -0.108 0.000 1.067 172 A HN 0.513 nan 8.150 nan 0.000 0.489 173 V N 2.506 122.160 119.914 -0.434 0.000 2.577 173 V HA 0.408 4.529 4.120 0.001 0.000 0.303 173 V C 0.604 176.414 176.094 -0.473 0.000 1.042 173 V CA -0.435 61.535 62.300 -0.550 0.000 0.872 173 V CB 1.674 32.897 31.823 -1.001 0.000 0.998 173 V HN 1.079 nan 8.190 nan 0.000 0.423 174 R N 2.019 122.354 120.500 -0.275 0.000 2.287 174 R HA 0.375 4.716 4.340 0.001 0.000 0.197 174 R C 0.191 176.418 176.300 -0.122 0.000 0.900 174 R CA 0.840 56.833 56.100 -0.178 0.000 1.052 174 R CB 0.850 31.076 30.300 -0.123 0.000 1.117 174 R HN 0.801 nan 8.270 nan 0.000 0.568 175 S N 0.068 115.707 115.700 -0.102 0.000 2.774 175 S HA -0.022 4.449 4.470 0.001 0.000 0.857 175 S C -2.495 172.079 174.600 -0.043 0.000 0.840 175 S CA -0.440 57.725 58.200 -0.058 0.000 1.521 175 S CB 0.069 63.241 63.200 -0.047 0.000 1.094 175 S HN 0.158 nan 8.310 nan 0.000 0.241 176 P HA 0.300 nan 4.420 nan 0.000 0.249 176 P C 0.595 177.884 177.300 -0.020 0.000 1.229 176 P CA 0.575 63.661 63.100 -0.024 0.000 0.788 176 P CB -0.546 31.143 31.700 -0.018 0.000 1.072 177 I N -4.207 116.351 120.570 -0.020 0.000 3.195 177 I HA 0.484 4.655 4.170 0.001 0.000 0.313 177 I C -1.403 174.702 176.117 -0.019 0.000 1.237 177 I CA -1.594 59.695 61.300 -0.018 0.000 0.963 177 I CB 1.773 39.762 38.000 -0.017 0.000 1.278 177 I HN -0.370 nan 8.210 nan 0.000 0.460 178 N N 1.024 119.713 118.700 -0.018 0.000 2.495 178 N HA 0.880 5.621 4.740 0.001 0.000 0.280 178 N C 0.031 175.527 175.510 -0.023 0.000 1.168 178 N CA 0.029 53.068 53.050 -0.018 0.000 0.978 178 N CB 1.595 40.073 38.487 -0.014 0.000 1.191 178 N HN 1.159 nan 8.380 nan 0.000 0.497 179 G N -0.567 108.218 108.800 -0.024 0.000 2.373 179 G HA2 0.167 4.127 3.960 0.001 0.000 0.250 179 G HA3 0.167 4.127 3.960 0.001 0.000 0.250 179 G C -1.629 173.255 174.900 -0.027 0.000 1.304 179 G CA -0.915 44.166 45.100 -0.033 0.000 0.948 179 G HN 0.466 nan 8.290 nan 0.000 0.474 180 R N -0.645 119.836 120.500 -0.031 0.000 2.686 180 R HA 0.576 4.916 4.340 0.001 0.000 0.286 180 R C -0.608 175.681 176.300 -0.019 0.000 0.969 180 R CA -0.801 55.285 56.100 -0.023 0.000 0.898 180 R CB 2.596 32.881 30.300 -0.026 0.000 1.183 180 R HN 0.353 nan 8.270 nan 0.000 0.456 181 V N 3.645 123.553 119.914 -0.010 0.000 2.420 181 V HA -0.043 4.078 4.120 0.001 0.000 0.274 181 V C 1.007 177.097 176.094 -0.008 0.000 1.003 181 V CA 0.526 62.823 62.300 -0.005 0.000 1.092 181 V CB 0.959 32.783 31.823 0.003 0.000 1.002 181 V HN 0.643 nan 8.190 nan 0.000 0.473 182 V N 3.536 123.444 119.914 -0.011 0.000 3.660 182 V HA 0.227 4.348 4.120 0.001 0.000 0.276 182 V C 0.149 176.241 176.094 -0.003 0.000 1.317 182 V CA 0.777 63.070 62.300 -0.012 0.000 1.097 182 V CB 0.185 31.994 31.823 -0.023 0.000 0.863 182 V HN 0.917 nan 8.190 nan 0.000 0.438 183 D N -2.215 118.185 120.400 -0.000 0.000 2.736 183 D HA 0.478 5.118 4.640 0.001 0.000 0.223 183 D C 0.000 176.301 176.300 0.001 0.000 1.231 183 D CA -0.406 53.597 54.000 0.005 0.000 0.818 183 D CB 2.719 43.525 40.800 0.009 0.000 1.587 183 D HN -0.120 nan 8.370 nan 0.000 0.463 184 L N 1.557 122.784 121.223 0.006 0.000 3.112 184 L HA 0.110 4.451 4.340 0.001 0.000 0.166 184 L C -0.293 176.587 176.870 0.016 0.000 1.170 184 L CA -0.126 54.712 54.840 -0.003 0.000 0.854 184 L CB 0.070 42.128 42.059 -0.002 0.000 1.424 184 L HN 0.618 nan 8.230 nan 0.000 0.542 185 N N 1.012 119.738 118.700 0.044 0.000 2.701 185 N HA -0.167 4.574 4.740 0.001 0.000 0.252 185 N C -0.660 174.951 175.510 0.168 0.000 1.002 185 N CA 0.995 54.099 53.050 0.090 0.000 0.758 185 N CB -1.736 36.810 38.487 0.100 0.000 0.937 185 N HN 0.411 nan 8.380 nan 0.000 0.538 186 A N -2.093 120.786 122.820 0.098 0.000 2.582 186 A HA 0.875 5.196 4.320 0.001 0.000 0.297 186 A C -1.036 176.568 177.584 0.034 0.000 1.059 186 A CA -0.368 51.742 52.037 0.121 0.000 0.705 186 A CB 1.117 20.083 19.000 -0.056 0.000 1.279 186 A HN 1.304 nan 8.150 nan 0.000 0.404 187 A N 0.639 123.497 122.820 0.064 0.000 2.401 187 A HA 0.864 5.185 4.320 0.001 0.000 0.310 187 A C 0.170 177.779 177.584 0.043 0.000 1.075 187 A CA 0.076 52.136 52.037 0.039 0.000 0.746 187 A CB 1.173 20.200 19.000 0.045 0.000 1.277 187 A HN 2.030 nan 8.150 nan 0.000 0.425 188 T N 0.258 114.830 114.554 0.030 0.000 2.831 188 T HA 0.425 4.775 4.350 0.001 0.000 0.291 188 T C 1.295 176.024 174.700 0.048 0.000 0.981 188 T CA 1.835 63.957 62.100 0.037 0.000 1.174 188 T CB -0.341 68.545 68.868 0.030 0.000 0.929 188 T HN 2.460 nan 8.240 nan 0.000 0.532 189 G N 2.727 111.564 108.800 0.061 0.000 2.168 189 G HA2 0.096 4.056 3.960 0.001 0.000 0.197 189 G HA3 0.096 4.056 3.960 0.001 0.000 0.197 189 G C 0.129 175.082 174.900 0.088 0.000 0.997 189 G CA -0.124 45.012 45.100 0.061 0.000 0.658 189 G HN 1.330 nan 8.290 nan 0.000 0.513 190 A N -0.043 122.852 122.820 0.125 0.000 2.301 190 A HA 0.648 4.968 4.320 0.001 0.000 0.312 190 A C -0.244 177.508 177.584 0.281 0.000 1.182 190 A CA -0.644 51.498 52.037 0.176 0.000 0.826 190 A CB 0.781 19.892 19.000 0.184 0.000 1.134 190 A HN 1.099 nan 8.150 nan 0.000 0.501 191 Y N 2.975 123.331 120.300 0.092 0.000 2.531 191 Y HA 0.179 4.730 4.550 0.002 0.000 0.347 191 Y C -0.385 175.590 175.900 0.125 0.000 1.024 191 Y CA -1.136 57.021 58.100 0.095 0.000 1.306 191 Y CB 0.349 38.832 38.460 0.037 0.000 1.149 191 Y HN 0.637 nan 8.280 nan 0.000 0.527 192 W N 9.576 130.914 121.300 0.063 0.000 2.309 192 W HA 0.134 4.794 4.660 0.001 0.000 0.332 192 W C 0.130 176.458 176.519 -0.318 0.000 0.962 192 W CA -0.469 56.787 57.345 -0.148 0.000 1.497 192 W CB 0.522 29.942 29.460 -0.067 0.000 1.308 192 W HN 0.723 nan 8.180 nan 0.000 0.384 193 N N 1.409 119.710 118.700 -0.664 0.000 2.373 193 N HA -0.079 4.661 4.740 0.001 0.000 0.181 193 N C -0.366 174.968 175.510 -0.293 0.000 1.082 193 N CA 0.152 52.865 53.050 -0.562 0.000 0.885 193 N CB -0.046 37.960 38.487 -0.801 0.000 0.977 193 N HN 0.124 nan 8.380 nan 0.000 0.462 194 D N 0.653 120.817 120.400 -0.394 0.000 2.313 194 D HA 0.187 4.828 4.640 0.001 0.000 0.239 194 D C 0.559 176.876 176.300 0.028 0.000 1.142 194 D CA -0.190 53.672 54.000 -0.230 0.000 0.847 194 D CB 1.217 41.818 40.800 -0.332 0.000 1.082 194 D HN 0.229 nan 8.370 nan 0.000 0.480 195 T N -0.943 113.669 114.554 0.096 0.000 3.107 195 T HA -0.032 4.319 4.350 0.001 0.000 0.249 195 T C 1.400 176.190 174.700 0.149 0.000 1.096 195 T CA 0.359 62.569 62.100 0.184 0.000 1.012 195 T CB -0.252 68.691 68.868 0.125 0.000 0.977 195 T HN 0.391 nan 8.240 nan 0.000 0.527 196 T N -0.892 113.720 114.554 0.097 0.000 3.163 196 T HA 0.615 4.966 4.350 0.001 0.000 0.252 196 T C 0.513 175.274 174.700 0.102 0.000 1.056 196 T CA -0.280 61.865 62.100 0.076 0.000 0.947 196 T CB -0.154 68.730 68.868 0.027 0.000 1.016 196 T HN 0.458 nan 8.240 nan 0.000 0.554 197 A N 1.008 123.948 122.820 0.201 0.000 2.318 197 A HA 0.714 5.034 4.320 0.001 0.000 0.317 197 A C 0.195 178.041 177.584 0.438 0.000 1.159 197 A CA -0.708 51.491 52.037 0.270 0.000 0.799 197 A CB 1.355 20.436 19.000 0.134 0.000 1.194 197 A HN 0.319 nan 8.150 nan 0.000 0.479 198 S N 1.783 117.638 115.700 0.258 0.000 2.548 198 S HA 0.366 4.836 4.470 0.001 0.000 0.277 198 S C 0.650 175.333 174.600 0.139 0.000 1.315 198 S CA -0.300 57.986 58.200 0.145 0.000 1.050 198 S CB -0.064 63.186 63.200 0.083 0.000 0.918 198 S HN 1.103 nan 8.310 nan 0.000 0.497 199 L N 3.186 124.284 121.223 -0.209 0.000 2.910 199 L HA 0.653 4.994 4.340 0.001 0.000 0.252 199 L C -0.098 176.625 176.870 -0.244 0.000 1.195 199 L CA -0.419 54.201 54.840 -0.366 0.000 1.003 199 L CB -0.220 41.086 42.059 -1.256 0.000 1.328 199 L HN 0.644 nan 8.230 nan 0.000 0.540 200 M N -0.071 119.464 119.600 -0.108 0.000 2.694 200 M HA 0.468 4.948 4.480 0.001 0.000 0.276 200 M C -1.704 174.596 176.300 0.000 0.000 1.167 200 M CA -0.059 55.215 55.300 -0.043 0.000 0.849 200 M CB 2.662 35.255 32.600 -0.013 0.000 1.705 200 M HN -0.045 nan 8.290 nan 0.000 0.504 201 T N 2.050 116.607 114.554 0.005 0.000 3.187 201 T HA 0.472 4.822 4.350 0.001 0.000 0.328 201 T C -1.074 173.625 174.700 -0.002 0.000 0.951 201 T CA -0.496 61.608 62.100 0.005 0.000 1.049 201 T CB 1.068 69.939 68.868 0.004 0.000 1.015 201 T HN 0.386 nan 8.240 nan 0.000 0.461 202 V N 2.367 122.280 119.914 -0.001 0.000 2.686 202 V HA 0.890 5.010 4.120 0.001 0.000 0.295 202 V C 0.361 176.439 176.094 -0.027 0.000 1.057 202 V CA -0.516 61.777 62.300 -0.011 0.000 1.012 202 V CB 1.224 33.043 31.823 -0.008 0.000 1.006 202 V HN 1.065 nan 8.190 nan 0.000 0.477 203 A N 2.577 125.373 122.820 -0.040 0.000 2.566 203 A HA 0.565 4.886 4.320 0.001 0.000 0.297 203 A C -1.197 176.341 177.584 -0.078 0.000 1.059 203 A CA -0.610 51.388 52.037 -0.066 0.000 0.691 203 A CB 1.581 20.534 19.000 -0.078 0.000 1.282 203 A HN 0.742 nan 8.150 nan 0.000 0.401 204 D N 2.039 122.379 120.400 -0.100 0.000 2.249 204 D HA 0.481 5.121 4.640 0.001 0.000 0.246 204 D C -0.208 175.991 176.300 -0.170 0.000 1.114 204 D CA -0.089 53.849 54.000 -0.103 0.000 0.854 204 D CB 1.051 41.801 40.800 -0.082 0.000 1.132 204 D HN 0.428 nan 8.370 nan 0.000 0.461 205 L N 2.930 124.072 121.223 -0.136 0.000 3.202 205 L HA 0.125 4.466 4.340 0.001 0.000 0.278 205 L C 1.665 178.471 176.870 -0.107 0.000 1.268 205 L CA -0.298 54.442 54.840 -0.167 0.000 1.034 205 L CB 0.365 42.351 42.059 -0.122 0.000 1.407 205 L HN 0.204 nan 8.230 nan 0.000 0.581 206 S N -0.377 115.287 115.700 -0.060 0.000 2.469 206 S HA -0.105 4.366 4.470 0.001 0.000 0.238 206 S C 0.307 174.992 174.600 0.143 0.000 0.998 206 S CA 0.904 59.134 58.200 0.049 0.000 0.957 206 S CB -0.508 62.752 63.200 0.101 0.000 0.764 206 S HN 0.765 nan 8.310 nan 0.000 0.514 207 H N -1.931 117.118 119.070 -0.035 0.000 3.087 207 H HA 0.645 5.201 4.556 0.001 0.000 0.348 207 H C -0.999 174.279 175.328 -0.083 0.000 1.092 207 H CA -1.334 54.706 56.048 -0.013 0.000 1.285 207 H CB 0.912 30.690 29.762 0.026 0.000 1.875 207 H HN -0.019 nan 8.280 nan 0.000 0.512 208 V N 0.118 120.002 119.914 -0.050 0.000 3.019 208 V HA 0.641 4.762 4.120 0.001 0.000 0.317 208 V C -0.576 175.581 176.094 0.105 0.000 1.094 208 V CA -0.984 61.222 62.300 -0.157 0.000 1.000 208 V CB 1.286 33.043 31.823 -0.110 0.000 1.060 208 V HN 0.564 nan 8.190 nan 0.000 0.443 209 F N 0.779 120.760 119.950 0.052 0.000 2.370 209 F HA 0.749 5.276 4.527 0.000 0.000 0.319 209 F C 0.351 176.179 175.800 0.047 0.000 1.129 209 F CA -1.407 56.651 58.000 0.095 0.000 1.109 209 F CB 1.447 40.489 39.000 0.071 0.000 1.262 209 F HN 0.339 nan 8.300 nan 0.000 0.534 210 V N 0.997 121.073 119.914 0.269 0.000 2.419 210 V HA 0.291 4.411 4.120 0.001 0.000 0.287 210 V C -0.551 175.607 176.094 0.106 0.000 1.017 210 V CA -0.760 61.594 62.300 0.091 0.000 0.844 210 V CB 1.181 32.955 31.823 -0.081 0.000 1.011 210 V HN 0.745 nan 8.190 nan 0.000 0.429 211 T N 4.722 119.332 114.554 0.093 0.000 2.781 211 T HA 0.624 4.975 4.350 0.001 0.000 0.305 211 T C 0.506 175.242 174.700 0.061 0.000 1.001 211 T CA -0.058 62.093 62.100 0.084 0.000 0.950 211 T CB 1.171 70.094 68.868 0.092 0.000 0.955 211 T HN 0.891 nan 8.240 nan 0.000 0.471 212 A N 4.438 127.305 122.820 0.077 0.000 2.351 212 A HA 0.562 4.883 4.320 0.001 0.000 0.257 212 A C 0.409 178.026 177.584 0.054 0.000 1.087 212 A CA -0.550 51.535 52.037 0.081 0.000 0.798 212 A CB 0.309 19.419 19.000 0.183 0.000 1.033 212 A HN 0.694 nan 8.150 nan 0.000 0.488 213 N N -0.305 118.430 118.700 0.059 0.000 2.319 213 N HA 0.679 5.419 4.740 0.001 0.000 0.305 213 N C -0.262 175.273 175.510 0.042 0.000 1.103 213 N CA 0.966 54.044 53.050 0.047 0.000 0.815 213 N CB 1.762 40.284 38.487 0.059 0.000 1.288 213 N HN 1.540 nan 8.380 nan 0.000 0.493 214 A N 0.890 123.723 122.820 0.021 0.000 2.467 214 A HA 0.027 4.348 4.320 0.001 0.000 0.685 214 A C -0.745 176.835 177.584 -0.007 0.000 0.168 214 A CA -0.073 51.973 52.037 0.014 0.000 0.046 214 A CB -0.770 18.251 19.000 0.036 0.000 3.967 214 A HN 0.726 nan 8.150 nan 0.000 0.547 215 Q N -0.716 119.072 119.800 -0.020 0.000 2.438 215 Q HA 0.562 4.902 4.340 0.001 0.000 0.272 215 Q C 0.487 176.469 176.000 -0.030 0.000 0.994 215 Q CA 0.410 56.205 55.803 -0.014 0.000 0.887 215 Q CB 1.263 29.998 28.738 -0.005 0.000 1.432 215 Q HN 0.943 nan 8.270 nan 0.000 0.392 216 E N 2.331 122.517 120.200 -0.024 0.000 2.086 216 E HA -0.330 4.020 4.350 0.001 0.000 0.200 216 E C 1.152 177.730 176.600 -0.037 0.000 1.012 216 E CA 2.206 58.588 56.400 -0.029 0.000 0.812 216 E CB 0.162 29.849 29.700 -0.022 0.000 0.743 216 E HN 0.637 nan 8.360 nan 0.000 0.453 217 K N 0.046 120.425 120.400 -0.035 0.000 2.103 217 K HA -0.186 4.134 4.320 0.001 0.000 0.207 217 K C 1.087 177.665 176.600 -0.038 0.000 1.048 217 K CA 1.919 58.185 56.287 -0.036 0.000 0.930 217 K CB -0.040 32.434 32.500 -0.043 0.000 0.716 217 K HN 0.079 nan 8.250 nan 0.000 0.444 218 D N 0.996 121.351 120.400 -0.075 0.000 2.340 218 D HA 0.030 4.671 4.640 0.001 0.000 0.220 218 D C 1.843 178.097 176.300 -0.076 0.000 1.039 218 D CA 0.282 54.208 54.000 -0.122 0.000 0.866 218 D CB 0.168 40.868 40.800 -0.168 0.000 0.913 218 D HN 0.264 nan 8.370 nan 0.000 0.523 219 L N 0.468 121.646 121.223 -0.074 0.000 2.131 219 L HA -0.060 4.281 4.340 0.001 0.000 0.210 219 L C 2.272 179.072 176.870 -0.117 0.000 1.092 219 L CA 1.222 56.012 54.840 -0.084 0.000 0.759 219 L CB -0.287 41.727 42.059 -0.075 0.000 0.903 219 L HN 0.072 nan 8.230 nan 0.000 0.435 220 G N -2.357 106.318 108.800 -0.208 0.000 3.088 220 G HA2 -0.070 3.890 3.960 0.001 0.000 0.212 220 G HA3 -0.070 3.890 3.960 0.001 0.000 0.212 220 G C 0.473 175.040 174.900 -0.556 0.000 1.173 220 G CA -0.093 44.792 45.100 -0.358 0.000 0.779 220 G HN 0.498 nan 8.290 nan 0.000 0.540 221 H N -1.291 117.757 119.070 -0.036 0.000 2.767 221 H HA 0.359 4.916 4.556 0.001 0.000 0.260 221 H C -0.321 175.103 175.328 0.159 0.000 1.172 221 H CA -0.383 55.684 56.048 0.033 0.000 1.048 221 H CB 1.265 30.929 29.762 -0.163 0.000 1.697 221 H HN 0.226 nan 8.280 nan 0.000 0.606 222 V N -1.364 118.629 119.914 0.132 0.000 2.841 222 V HA 0.697 4.817 4.120 0.001 0.000 0.310 222 V C -1.427 174.709 176.094 0.070 0.000 1.090 222 V CA -1.164 61.148 62.300 0.020 0.000 0.930 222 V CB 1.636 33.376 31.823 -0.138 0.000 1.014 222 V HN 0.257 nan 8.190 nan 0.000 0.425 223 Y N 2.262 122.534 120.300 -0.048 0.000 2.558 223 Y HA 0.752 5.302 4.550 0.001 0.000 0.333 223 Y C -0.947 174.937 175.900 -0.026 0.000 1.125 223 Y CA -1.316 56.758 58.100 -0.044 0.000 1.039 223 Y CB 1.301 39.748 38.460 -0.021 0.000 1.331 223 Y HN 0.969 nan 8.280 nan 0.000 0.456 224 V N 2.927 122.899 119.914 0.097 0.000 2.508 224 V HA 0.813 4.934 4.120 0.001 0.000 0.281 224 V C 0.088 176.361 176.094 0.298 0.000 1.041 224 V CA 0.856 63.205 62.300 0.082 0.000 1.016 224 V CB 0.208 32.062 31.823 0.051 0.000 0.984 224 V HN 1.333 nan 8.190 nan 0.000 0.478 225 G N 6.669 115.623 108.800 0.256 0.000 2.702 225 G HA2 0.558 4.518 3.960 0.001 0.000 0.295 225 G HA3 0.558 4.518 3.960 0.001 0.000 0.295 225 G C -0.792 174.072 174.900 -0.060 0.000 1.446 225 G CA -0.694 44.417 45.100 0.018 0.000 0.983 225 G HN 1.015 nan 8.290 nan 0.000 0.520 226 Q N 1.022 120.535 119.800 -0.478 0.000 2.205 226 Q HA 0.672 5.012 4.340 0.001 0.000 0.249 226 Q C -0.128 175.815 176.000 -0.095 0.000 0.948 226 Q CA -0.775 54.787 55.803 -0.401 0.000 0.895 226 Q CB 1.556 29.773 28.738 -0.869 0.000 1.249 226 Q HN 0.286 nan 8.270 nan 0.000 0.458 227 S N 0.121 115.812 115.700 -0.014 0.000 2.579 227 S HA 0.548 5.018 4.470 0.001 0.000 0.275 227 S C -0.583 173.978 174.600 -0.064 0.000 1.345 227 S CA -0.018 58.167 58.200 -0.026 0.000 1.031 227 S CB 0.752 63.946 63.200 -0.011 0.000 0.892 227 S HN 0.705 nan 8.310 nan 0.000 0.529 228 A N 1.625 124.364 122.820 -0.135 0.000 2.594 228 A HA 0.733 5.053 4.320 0.001 0.000 0.295 228 A C -0.290 177.139 177.584 -0.259 0.000 1.071 228 A CA -0.819 51.013 52.037 -0.342 0.000 0.685 228 A CB 1.414 20.104 19.000 -0.516 0.000 1.285 228 A HN 0.766 nan 8.150 nan 0.000 0.405 229 T N -1.146 113.205 114.554 -0.337 0.000 2.888 229 T HA 0.756 5.106 4.350 0.001 0.000 0.284 229 T C -0.776 173.747 174.700 -0.295 0.000 1.017 229 T CA -0.615 61.356 62.100 -0.214 0.000 1.022 229 T CB 1.268 70.040 68.868 -0.159 0.000 1.013 229 T HN 1.159 nan 8.240 nan 0.000 0.465 230 V N 3.388 123.161 119.914 -0.235 0.000 2.686 230 V HA 0.627 4.748 4.120 0.001 0.000 0.306 230 V C -0.404 175.318 176.094 -0.620 0.000 1.065 230 V CA -1.060 60.949 62.300 -0.485 0.000 0.894 230 V CB 1.990 33.467 31.823 -0.577 0.000 1.004 230 V HN 1.159 nan 8.190 nan 0.000 0.424 231 K N 3.964 123.958 120.400 -0.676 0.000 2.270 231 K HA 0.742 5.062 4.320 0.001 0.000 0.255 231 K C -1.734 174.465 176.600 -0.670 0.000 0.936 231 K CA -0.422 55.570 56.287 -0.491 0.000 0.809 231 K CB 1.886 34.272 32.500 -0.188 0.000 1.131 231 K HN 0.422 nan 8.250 nan 0.000 0.427 232 F N 1.060 120.974 119.950 -0.060 0.000 2.556 232 F HA 0.308 4.836 4.527 0.001 0.000 0.327 232 F C -0.458 175.379 175.800 0.062 0.000 1.059 232 F CA -0.950 57.027 58.000 -0.039 0.000 0.953 232 F CB 1.549 40.478 39.000 -0.118 0.000 1.227 232 F HN 0.583 nan 8.300 nan 0.000 0.478 233 D N 0.655 121.209 120.400 0.256 0.000 2.389 233 D HA 0.563 5.203 4.640 0.001 0.000 0.256 233 D C -0.714 175.680 176.300 0.156 0.000 1.239 233 D CA -0.480 53.630 54.000 0.183 0.000 0.925 233 D CB 0.977 41.865 40.800 0.146 0.000 1.145 233 D HN 0.693 nan 8.370 nan 0.000 0.542 234 A N 1.404 124.312 122.820 0.147 0.000 2.420 234 A HA 0.777 5.097 4.320 0.001 0.000 0.291 234 A C -0.439 177.312 177.584 0.279 0.000 1.228 234 A CA -0.757 51.381 52.037 0.169 0.000 0.933 234 A CB 0.509 19.566 19.000 0.096 0.000 1.428 234 A HN 0.725 nan 8.150 nan 0.000 0.493 235 Y N -0.640 119.708 120.300 0.079 0.000 4.993 235 Y HA -0.110 4.440 4.550 0.001 0.000 0.261 235 Y C -0.084 175.896 175.900 0.134 0.000 0.992 235 Y CA -0.041 58.111 58.100 0.086 0.000 1.998 235 Y CB -2.073 36.425 38.460 0.064 0.000 1.429 235 Y HN 0.968 nan 8.280 nan 0.000 0.673 236 D N 1.421 121.962 120.400 0.235 0.000 2.351 236 D HA 0.305 4.946 4.640 0.001 0.000 0.232 236 D C 0.247 176.648 176.300 0.169 0.000 1.275 236 D CA 1.417 55.518 54.000 0.169 0.000 0.882 236 D CB 0.261 41.116 40.800 0.093 0.000 1.221 236 D HN 0.461 nan 8.370 nan 0.000 0.485 237 D N -4.625 115.843 120.400 0.113 0.000 10.092 237 D HA -0.114 4.527 4.640 0.001 0.000 0.312 237 D C -2.692 173.683 176.300 0.125 0.000 2.843 237 D CA -0.309 53.748 54.000 0.095 0.000 2.551 237 D CB -1.636 39.210 40.800 0.077 0.000 1.086 237 D HN 0.360 nan 8.370 nan 0.000 0.830 238 P HA 0.123 nan 4.420 nan 0.000 0.260 238 P C -0.389 176.972 177.300 0.102 0.000 1.185 238 P CA 0.161 63.279 63.100 0.031 0.000 0.763 238 P CB 0.536 32.225 31.700 -0.018 0.000 0.776 239 Q N 6.137 126.039 119.800 0.170 0.000 2.296 239 Q HA 0.294 4.635 4.340 0.001 0.000 0.257 239 Q C -2.262 173.868 176.000 0.216 0.000 0.942 239 Q CA -2.307 53.662 55.803 0.277 0.000 0.939 239 Q CB 0.444 29.515 28.738 0.555 0.000 1.198 239 Q HN 0.308 nan 8.270 nan 0.000 0.429 240 P HA 0.424 nan 4.420 nan 0.000 0.274 240 P C -0.504 176.741 177.300 -0.092 0.000 1.246 240 P CA -0.119 62.986 63.100 0.008 0.000 0.795 240 P CB 1.255 32.939 31.700 -0.028 0.000 1.006 241 G N -1.599 107.109 108.800 -0.153 0.000 2.441 241 G HA2 0.614 4.574 3.960 0.001 0.000 0.294 241 G HA3 0.614 4.574 3.960 0.001 0.000 0.294 241 G C -1.888 172.925 174.900 -0.146 0.000 1.393 241 G CA -0.367 44.524 45.100 -0.349 0.000 0.796 241 G HN 0.588 nan 8.290 nan 0.000 0.494 242 K N -0.803 119.525 120.400 -0.119 0.000 2.468 242 K HA 0.846 5.166 4.320 0.001 0.000 0.252 242 K C -0.054 176.555 176.600 0.016 0.000 0.932 242 K CA -0.212 56.052 56.287 -0.039 0.000 0.794 242 K CB 1.504 33.977 32.500 -0.045 0.000 1.241 242 K HN 2.180 nan 8.250 nan 0.000 0.428 243 V N 1.185 121.115 119.914 0.028 0.000 2.415 243 V HA 0.341 4.462 4.120 0.001 0.000 0.267 243 V C 0.784 176.890 176.094 0.021 0.000 1.042 243 V CA -0.432 61.891 62.300 0.039 0.000 1.000 243 V CB 0.619 32.443 31.823 0.002 0.000 1.015 243 V HN 0.860 nan 8.190 nan 0.000 0.478 244 R N 3.342 123.870 120.500 0.046 0.000 2.210 244 R HA 0.212 4.552 4.340 0.001 0.000 0.203 244 R C -0.170 176.199 176.300 0.114 0.000 1.010 244 R CA 0.653 56.787 56.100 0.057 0.000 1.008 244 R CB 0.229 30.552 30.300 0.038 0.000 0.923 244 R HN 0.844 nan 8.270 nan 0.000 0.469 245 Y N -1.211 119.054 120.300 -0.058 0.000 2.571 245 Y HA 0.209 4.759 4.550 0.000 0.000 0.341 245 Y C 0.256 176.123 175.900 -0.056 0.000 1.076 245 Y CA -0.679 57.385 58.100 -0.060 0.000 1.029 245 Y CB 1.748 40.149 38.460 -0.098 0.000 1.308 245 Y HN -0.313 nan 8.280 nan 0.000 0.461 246 V N 2.682 122.128 119.914 -0.780 0.000 2.602 246 V HA 0.711 4.831 4.120 0.001 0.000 0.235 246 V C 0.319 175.993 176.094 -0.699 0.000 1.087 246 V CA 1.030 62.984 62.300 -0.578 0.000 1.117 246 V CB 0.407 32.016 31.823 -0.356 0.000 0.820 246 V HN 1.441 nan 8.190 nan 0.000 0.490 247 G N 0.023 108.214 108.800 -1.015 0.000 2.764 247 G HA2 0.004 3.965 3.960 0.001 0.000 0.678 247 G HA3 0.004 3.965 3.960 0.001 0.000 0.678 247 G C -0.505 174.258 174.900 -0.229 0.000 1.341 247 G CA 0.102 44.970 45.100 -0.387 0.000 0.836 247 G HN 0.358 nan 8.290 nan 0.000 0.632 248 Q N 0.075 119.826 119.800 -0.082 0.000 2.245 248 Q HA 0.326 4.667 4.340 0.001 0.000 0.236 248 Q C 1.142 177.130 176.000 -0.020 0.000 0.842 248 Q CA 0.678 56.453 55.803 -0.046 0.000 0.945 248 Q CB 1.458 30.199 28.738 0.006 0.000 1.122 248 Q HN 0.912 nan 8.270 nan 0.000 0.506 249 I N -2.553 118.013 120.570 -0.007 0.000 2.802 249 I HA 0.422 4.592 4.170 0.001 0.000 0.298 249 I C -0.891 175.225 176.117 -0.002 0.000 1.176 249 I CA -1.610 59.690 61.300 -0.001 0.000 1.025 249 I CB 1.343 39.352 38.000 0.015 0.000 1.243 249 I HN -0.279 nan 8.210 nan 0.000 0.424 250 L N 2.779 124.000 121.223 -0.005 0.000 2.476 250 L HA 0.201 4.542 4.340 0.001 0.000 0.264 250 L C 0.187 177.063 176.870 0.010 0.000 1.224 250 L CA 0.588 55.427 54.840 -0.002 0.000 0.821 250 L CB -0.152 41.904 42.059 -0.004 0.000 1.101 250 L HN 0.544 nan 8.230 nan 0.000 0.488 251 D N 1.760 122.168 120.400 0.014 0.000 2.428 251 D HA 0.211 4.851 4.640 0.001 0.000 0.221 251 D C 0.771 177.081 176.300 0.016 0.000 1.123 251 D CA 0.028 54.041 54.000 0.020 0.000 0.869 251 D CB 1.497 42.313 40.800 0.027 0.000 1.032 251 D HN 0.659 nan 8.370 nan 0.000 0.506 252 A N 3.511 126.339 122.820 0.015 0.000 2.104 252 A HA -0.275 4.045 4.320 0.001 0.000 0.223 252 A C 1.660 179.251 177.584 0.012 0.000 1.164 252 A CA 1.747 53.790 52.037 0.011 0.000 0.659 252 A CB -0.158 18.849 19.000 0.011 0.000 0.808 252 A HN 0.567 nan 8.150 nan 0.000 0.465 253 D N -0.568 119.841 120.400 0.015 0.000 2.191 253 D HA -0.133 4.508 4.640 0.001 0.000 0.221 253 D C 1.960 178.270 176.300 0.015 0.000 1.006 253 D CA 2.121 56.130 54.000 0.015 0.000 0.910 253 D CB -1.536 39.275 40.800 0.018 0.000 1.031 253 D HN 0.421 nan 8.370 nan 0.000 0.447 254 T N -2.655 111.911 114.554 0.019 0.000 2.915 254 T HA -0.073 4.278 4.350 0.001 0.000 0.269 254 T C 1.082 175.791 174.700 0.016 0.000 1.071 254 T CA 0.951 63.063 62.100 0.020 0.000 1.132 254 T CB -0.235 68.650 68.868 0.027 0.000 0.878 254 T HN 0.211 nan 8.240 nan 0.000 0.479 255 R N 1.044 121.551 120.500 0.013 0.000 3.963 255 R HA -0.129 4.211 4.340 0.001 0.000 0.394 255 R C 0.346 176.649 176.300 0.006 0.000 1.131 255 R CA 1.230 57.335 56.100 0.007 0.000 1.059 255 R CB -3.142 27.161 30.300 0.005 0.000 1.614 255 R HN 0.821 nan 8.270 nan 0.000 0.546 256 T N -2.807 111.754 114.554 0.011 0.000 2.927 256 T HA 0.534 4.884 4.350 0.001 0.000 0.281 256 T C 0.223 174.926 174.700 0.005 0.000 0.998 256 T CA -0.167 61.939 62.100 0.010 0.000 1.019 256 T CB 2.713 71.595 68.868 0.022 0.000 1.061 256 T HN 0.125 nan 8.240 nan 0.000 0.518 257 T N 0.703 115.254 114.554 -0.006 0.000 2.861 257 T HA 0.428 4.779 4.350 0.001 0.000 0.287 257 T C -0.155 174.533 174.700 -0.020 0.000 1.003 257 T CA -0.919 61.170 62.100 -0.018 0.000 0.977 257 T CB 0.742 69.584 68.868 -0.044 0.000 0.996 257 T HN 0.729 nan 8.240 nan 0.000 0.448 258 K N 1.934 122.333 120.400 -0.002 0.000 2.188 258 K HA 0.453 4.773 4.320 0.001 0.000 0.246 258 K C -0.671 175.907 176.600 -0.038 0.000 1.026 258 K CA -0.592 55.706 56.287 0.018 0.000 0.871 258 K CB 0.399 32.955 32.500 0.092 0.000 1.042 258 K HN 0.351 nan 8.250 nan 0.000 0.509 259 V N 1.840 121.750 119.914 -0.007 0.000 3.244 259 V HA 0.069 4.190 4.120 0.001 0.000 0.253 259 V C -0.714 175.407 176.094 0.044 0.000 0.852 259 V CA -0.560 61.715 62.300 -0.041 0.000 1.035 259 V CB 0.970 32.724 31.823 -0.114 0.000 0.955 259 V HN 0.609 nan 8.190 nan 0.000 0.509 260 R N 4.440 124.982 120.500 0.070 0.000 2.390 260 R HA 0.741 5.082 4.340 0.001 0.000 0.291 260 R C -0.457 175.890 176.300 0.078 0.000 1.070 260 R CA -0.122 56.008 56.100 0.050 0.000 1.014 260 R CB 1.494 31.762 30.300 -0.053 0.000 1.007 260 R HN 0.669 nan 8.270 nan 0.000 0.466 261 M N 1.185 120.871 119.600 0.143 0.000 2.457 261 M HA 0.443 4.924 4.480 0.001 0.000 0.300 261 M C -0.718 175.795 176.300 0.354 0.000 1.141 261 M CA -1.235 54.205 55.300 0.233 0.000 0.901 261 M CB 2.062 34.878 32.600 0.359 0.000 1.687 261 M HN 0.024 nan 8.290 nan 0.000 0.449 262 V N 2.201 122.297 119.914 0.302 0.000 2.532 262 V HA 0.617 4.737 4.120 0.001 0.000 0.295 262 V C -1.085 175.221 176.094 0.353 0.000 1.041 262 V CA -0.322 62.234 62.300 0.427 0.000 0.926 262 V CB 1.754 33.776 31.823 0.331 0.000 0.992 262 V HN 0.744 nan 8.190 nan 0.000 0.457 263 F N 1.070 121.127 119.950 0.179 0.000 2.557 263 F HA 0.417 4.944 4.527 0.001 0.000 0.316 263 F C 0.245 176.096 175.800 0.085 0.000 1.141 263 F CA -0.795 57.263 58.000 0.096 0.000 0.922 263 F CB 1.823 40.860 39.000 0.062 0.000 1.194 263 F HN 0.474 nan 8.300 nan 0.000 0.443 264 D N 1.365 121.866 120.400 0.167 0.000 2.354 264 D HA 0.100 4.741 4.640 0.001 0.000 0.238 264 D C 0.608 176.980 176.300 0.121 0.000 1.250 264 D CA 0.692 54.770 54.000 0.130 0.000 0.911 264 D CB 0.538 41.375 40.800 0.062 0.000 1.163 264 D HN 0.634 nan 8.370 nan 0.000 0.456 265 N N -2.272 116.473 118.700 0.076 0.000 1.952 265 N HA 0.070 4.810 4.740 0.001 0.000 0.231 265 N C -2.534 173.006 175.510 0.050 0.000 1.378 265 N CA -0.294 52.783 53.050 0.044 0.000 0.828 265 N CB -0.997 37.478 38.487 -0.019 0.000 1.097 265 N HN 0.057 nan 8.380 nan 0.000 0.476 266 P HA -0.143 nan 4.420 nan 0.000 0.021 266 P C -0.279 177.040 177.300 0.033 0.000 0.526 266 P CA 1.605 64.725 63.100 0.034 0.000 1.028 266 P CB -0.470 31.250 31.700 0.033 0.000 1.873 267 D N -1.439 118.979 120.400 0.031 0.000 1.756 267 D HA -0.014 4.627 4.640 0.001 0.000 0.648 267 D C 1.241 177.555 176.300 0.023 0.000 0.769 267 D CA 1.123 55.142 54.000 0.030 0.000 1.133 267 D CB -0.044 40.786 40.800 0.051 0.000 1.444 267 D HN 0.286 nan 8.370 nan 0.000 0.482 268 G N 1.643 110.456 108.800 0.021 0.000 2.238 268 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 268 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 268 G C 1.296 176.197 174.900 0.002 0.000 0.996 268 G CA 0.401 45.502 45.100 0.002 0.000 0.632 268 G HN 0.357 nan 8.290 nan 0.000 0.503 269 R N -0.487 120.040 120.500 0.045 0.000 2.241 269 R HA 0.115 4.455 4.340 0.001 0.000 0.224 269 R C 0.580 176.870 176.300 -0.016 0.000 1.101 269 R CA 0.595 56.739 56.100 0.073 0.000 0.995 269 R CB -0.173 30.276 30.300 0.248 0.000 0.870 269 R HN 0.346 nan 8.270 nan 0.000 0.463 270 L N 1.264 122.415 121.223 -0.120 0.000 2.326 270 L HA 0.212 4.553 4.340 0.001 0.000 0.278 270 L C 0.072 176.878 176.870 -0.108 0.000 1.092 270 L CA 0.300 55.015 54.840 -0.207 0.000 0.810 270 L CB 0.997 42.849 42.059 -0.345 0.000 1.153 270 L HN -0.082 nan 8.230 nan 0.000 0.439 271 R N 3.005 123.460 120.500 -0.075 0.000 2.575 271 R HA 0.438 4.779 4.340 0.001 0.000 0.293 271 R C -2.607 173.678 176.300 -0.024 0.000 0.983 271 R CA -2.430 53.647 56.100 -0.039 0.000 0.887 271 R CB 1.567 31.860 30.300 -0.013 0.000 1.184 271 R HN 0.227 nan 8.270 nan 0.000 0.445 272 P HA -0.001 nan 4.420 nan 0.000 0.260 272 P C 0.762 178.069 177.300 0.012 0.000 1.172 272 P CA 1.236 64.327 63.100 -0.015 0.000 0.760 272 P CB 0.425 32.109 31.700 -0.027 0.000 0.773 273 G N 2.197 111.014 108.800 0.029 0.000 2.176 273 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 273 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 273 G C 0.179 175.124 174.900 0.074 0.000 0.979 273 G CA -0.428 44.702 45.100 0.051 0.000 0.641 273 G HN 0.384 nan 8.290 nan 0.000 0.530 274 M N 0.378 120.019 119.600 0.069 0.000 2.228 274 M HA 0.497 4.977 4.480 0.001 0.000 0.351 274 M C 0.658 177.040 176.300 0.137 0.000 1.233 274 M CA -1.349 54.016 55.300 0.108 0.000 1.129 274 M CB 0.083 32.738 32.600 0.091 0.000 1.604 274 M HN 0.192 nan 8.290 nan 0.000 0.457 275 F N 1.976 121.945 119.950 0.032 0.000 2.440 275 F HA 0.516 5.043 4.527 0.000 0.000 0.323 275 F C -0.190 175.611 175.800 0.002 0.000 1.192 275 F CA -0.075 57.934 58.000 0.015 0.000 1.252 275 F CB 0.703 39.708 39.000 0.008 0.000 1.214 275 F HN 0.645 nan 8.300 nan 0.000 0.578 276 A N 3.658 125.695 122.820 -1.306 0.000 2.572 276 A HA 0.386 4.707 4.320 0.001 0.000 0.303 276 A C -1.598 175.285 177.584 -1.169 0.000 1.059 276 A CA -0.746 50.717 52.037 -0.956 0.000 0.788 276 A CB 0.845 19.464 19.000 -0.635 0.000 1.282 276 A HN 0.693 nan 8.150 nan 0.000 0.397 277 Q N 0.997 120.366 119.800 -0.718 0.000 2.279 277 Q HA 0.677 5.017 4.340 0.001 0.000 0.256 277 Q C -0.039 175.726 176.000 -0.392 0.000 0.937 277 Q CA 0.530 56.087 55.803 -0.409 0.000 0.933 277 Q CB 1.378 30.043 28.738 -0.121 0.000 1.189 277 Q HN 1.403 nan 8.270 nan 0.000 0.417 278 A N 3.311 125.948 122.820 -0.305 0.000 2.292 278 A HA 0.668 4.989 4.320 0.001 0.000 0.319 278 A C -0.584 176.719 177.584 -0.467 0.000 1.206 278 A CA -0.534 51.258 52.037 -0.409 0.000 0.835 278 A CB 1.072 19.890 19.000 -0.303 0.000 1.164 278 A HN 0.716 nan 8.150 nan 0.000 0.505 279 T N 2.192 116.352 114.554 -0.656 0.000 2.829 279 T HA 0.685 5.035 4.350 0.001 0.000 0.282 279 T C -0.949 173.182 174.700 -0.949 0.000 0.990 279 T CA 0.259 62.008 62.100 -0.585 0.000 1.028 279 T CB 0.236 68.892 68.868 -0.353 0.000 0.951 279 T HN 0.377 nan 8.240 nan 0.000 0.460 280 F N 1.136 120.742 119.950 -0.573 0.000 2.613 280 F HA 0.658 5.186 4.527 0.001 0.000 0.310 280 F C -0.336 175.098 175.800 -0.609 0.000 1.085 280 F CA -1.093 56.514 58.000 -0.654 0.000 0.945 280 F CB 1.472 39.900 39.000 -0.953 0.000 1.298 280 F HN 0.297 nan 8.300 nan 0.000 0.455 281 L N 0.222 121.414 121.223 -0.051 0.000 2.298 281 L HA 0.749 5.090 4.340 0.001 0.000 0.268 281 L C 0.194 177.239 176.870 0.291 0.000 1.010 281 L CA -0.284 54.613 54.840 0.094 0.000 0.812 281 L CB 1.866 43.966 42.059 0.070 0.000 1.331 281 L HN 0.879 nan 8.230 nan 0.000 0.450 282 S N -1.296 114.561 115.700 0.262 0.000 3.740 282 S HA -0.152 4.318 4.470 0.001 0.000 0.637 282 S C -0.353 174.426 174.600 0.298 0.000 2.126 282 S CA 0.395 58.751 58.200 0.260 0.000 2.309 282 S CB -0.723 62.638 63.200 0.268 0.000 0.330 282 S HN 0.970 nan 8.310 nan 0.000 1.786 283 Q N 0.000 120.051 119.800 0.418 0.000 2.315 283 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 283 Q CA 0.000 56.013 55.803 0.351 0.000 1.022 283 Q CB 0.000 28.939 28.738 0.336 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481