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 3m3y_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 4 E N -0.137 120.060 120.200 -0.006 0.000 3.590 4 E HA 0.398 4.751 4.350 0.005 0.000 0.223 4 E C 1.165 177.763 176.600 -0.003 0.000 1.195 4 E CA 0.229 56.627 56.400 -0.004 0.000 1.670 4 E CB 0.130 29.827 29.700 -0.005 0.000 1.578 4 E HN 0.340 nan 8.360 nan 0.000 0.763 5 G N 0.566 109.363 108.800 -0.004 0.000 3.310 5 G HA2 0.486 4.449 3.960 0.005 0.000 0.176 5 G HA3 0.486 4.449 3.960 0.005 0.000 0.176 5 G C -2.249 172.651 174.900 -0.001 0.000 1.307 5 G CA -1.036 44.062 45.100 -0.002 0.000 0.935 5 G HN 0.064 nan 8.290 nan 0.000 0.628 6 P HA 0.039 nan 4.420 nan 0.000 0.263 6 P C -0.728 176.571 177.300 -0.003 0.000 1.162 6 P CA 0.866 63.966 63.100 -0.000 0.000 0.758 6 P CB 0.354 32.048 31.700 -0.011 0.000 0.773 7 Q N 1.282 121.087 119.800 0.008 0.000 2.375 7 Q HA 0.536 4.879 4.340 0.005 0.000 0.271 7 Q C -0.924 175.083 176.000 0.012 0.000 1.074 7 Q CA -0.852 54.955 55.803 0.006 0.000 0.808 7 Q CB 2.609 31.354 28.738 0.013 0.000 1.327 7 Q HN 0.126 nan 8.270 nan 0.000 0.441 8 V N 1.719 121.631 119.914 -0.003 0.000 2.495 8 V HA 0.523 4.646 4.120 0.005 0.000 0.298 8 V C -0.342 175.765 176.094 0.022 0.000 1.031 8 V CA -0.772 61.527 62.300 -0.002 0.000 0.871 8 V CB 2.093 33.855 31.823 -0.102 0.000 0.988 8 V HN 0.573 nan 8.190 nan 0.000 0.432 9 K N 4.674 125.116 120.400 0.070 0.000 2.507 9 K HA 0.558 4.881 4.320 0.005 0.000 0.252 9 K C -1.223 175.454 176.600 0.129 0.000 0.943 9 K CA -0.658 55.677 56.287 0.080 0.000 0.808 9 K CB 1.441 33.991 32.500 0.082 0.000 1.142 9 K HN 0.574 nan 8.250 nan 0.000 0.426 10 I N 5.948 126.582 120.570 0.106 0.000 2.352 10 I HA 0.156 4.329 4.170 0.005 0.000 0.290 10 I C 1.298 177.489 176.117 0.125 0.000 1.036 10 I CA -0.131 61.252 61.300 0.137 0.000 1.336 10 I CB 1.072 39.121 38.000 0.083 0.000 1.407 10 I HN 0.689 nan 8.210 nan 0.000 0.497 11 R N 3.788 124.370 120.500 0.135 0.000 2.128 11 R HA 0.216 4.559 4.340 0.005 0.000 0.211 11 R C 0.088 176.450 176.300 0.104 0.000 1.067 11 R CA 0.329 56.506 56.100 0.127 0.000 1.010 11 R CB 0.395 30.781 30.300 0.142 0.000 0.922 11 R HN 0.586 nan 8.270 nan 0.000 0.457 12 E N -0.156 120.102 120.200 0.097 0.000 2.408 12 E HA 0.632 4.986 4.350 0.005 0.000 0.275 12 E C -1.611 175.039 176.600 0.082 0.000 0.935 12 E CA -0.753 55.694 56.400 0.078 0.000 0.775 12 E CB 2.590 32.330 29.700 0.066 0.000 1.277 12 E HN 0.158 nan 8.360 nan 0.000 0.455 13 A N 1.066 123.925 122.820 0.065 0.000 2.480 13 A HA 0.575 4.898 4.320 0.005 0.000 0.289 13 A C -0.601 177.011 177.584 0.047 0.000 1.044 13 A CA -0.475 51.599 52.037 0.062 0.000 0.761 13 A CB 1.052 20.086 19.000 0.057 0.000 1.289 13 A HN 0.566 nan 8.150 nan 0.000 0.401 14 S N 1.595 117.322 115.700 0.046 0.000 2.823 14 S HA 0.583 5.056 4.470 0.005 0.000 0.316 14 S C 0.814 175.434 174.600 0.034 0.000 1.116 14 S CA -0.465 57.757 58.200 0.036 0.000 0.911 14 S CB 1.178 64.398 63.200 0.033 0.000 1.276 14 S HN 0.578 nan 8.310 nan 0.000 0.565 15 K N 0.063 120.479 120.400 0.027 0.000 2.209 15 K HA -0.049 4.274 4.320 0.005 0.000 0.204 15 K C 0.220 176.838 176.600 0.030 0.000 1.048 15 K CA 1.829 58.131 56.287 0.025 0.000 0.940 15 K CB -0.162 32.350 32.500 0.020 0.000 0.729 15 K HN 0.565 nan 8.250 nan 0.000 0.451 16 D N -1.324 119.096 120.400 0.033 0.000 2.473 16 D HA 0.078 4.721 4.640 0.005 0.000 0.230 16 D C -0.414 175.913 176.300 0.046 0.000 1.097 16 D CA 0.165 54.187 54.000 0.036 0.000 0.861 16 D CB 0.502 41.320 40.800 0.030 0.000 1.114 16 D HN 0.015 nan 8.370 nan 0.000 0.500 17 N N 0.692 119.423 118.700 0.051 0.000 2.371 17 N HA 0.325 5.068 4.740 0.005 0.000 0.291 17 N C -1.245 174.316 175.510 0.085 0.000 1.053 17 N CA -0.371 52.717 53.050 0.064 0.000 0.870 17 N CB 3.371 41.889 38.487 0.050 0.000 1.503 17 N HN -0.224 nan 8.380 nan 0.000 0.485 18 V N -0.013 119.977 119.914 0.127 0.000 2.398 18 V HA 0.369 4.493 4.120 0.005 0.000 0.286 18 V C -0.035 176.192 176.094 0.222 0.000 1.026 18 V CA -0.734 61.680 62.300 0.189 0.000 0.868 18 V CB 1.926 33.905 31.823 0.261 0.000 0.982 18 V HN 0.588 nan 8.190 nan 0.000 0.443 19 D N 5.237 125.741 120.400 0.173 0.000 2.441 19 D HA 0.454 5.097 4.640 0.005 0.000 0.231 19 D C -0.764 175.614 176.300 0.129 0.000 1.073 19 D CA -0.263 53.779 54.000 0.069 0.000 0.850 19 D CB 1.219 42.041 40.800 0.037 0.000 1.062 19 D HN 0.451 nan 8.370 nan 0.000 0.524 20 F N 1.744 121.695 119.950 0.002 0.000 2.639 20 F HA 0.699 5.229 4.527 0.005 0.000 0.339 20 F C -0.688 175.072 175.800 -0.067 0.000 1.071 20 F CA -1.232 56.756 58.000 -0.019 0.000 0.994 20 F CB 1.134 40.125 39.000 -0.015 0.000 1.341 20 F HN -0.007 nan 8.300 nan 0.000 0.498 21 I N 1.768 122.419 120.570 0.136 0.000 2.509 21 I HA 0.421 4.594 4.170 0.005 0.000 0.293 21 I C -1.387 174.761 176.117 0.052 0.000 1.020 21 I CA -0.774 60.459 61.300 -0.111 0.000 1.088 21 I CB 2.277 40.172 38.000 -0.175 0.000 1.267 21 I HN 0.571 nan 8.210 nan 0.000 0.430 22 L N 5.511 126.729 121.223 -0.010 0.000 2.401 22 L HA 0.388 4.731 4.340 0.005 0.000 0.263 22 L C -0.117 176.799 176.870 0.077 0.000 1.004 22 L CA -0.016 54.884 54.840 0.100 0.000 0.881 22 L CB 0.977 43.130 42.059 0.156 0.000 1.219 22 L HN 0.659 nan 8.230 nan 0.000 0.441 23 S N 1.914 117.637 115.700 0.039 0.000 2.645 23 S HA 0.211 4.684 4.470 0.005 0.000 0.266 23 S C 0.699 175.337 174.600 0.062 0.000 1.258 23 S CA -0.525 57.698 58.200 0.037 0.000 0.990 23 S CB 0.897 64.106 63.200 0.015 0.000 0.967 23 S HN 0.751 nan 8.310 nan 0.000 0.556 24 N N -0.560 118.175 118.700 0.060 0.000 2.721 24 N HA -0.171 4.572 4.740 0.005 0.000 0.249 24 N C -0.692 174.851 175.510 0.055 0.000 1.072 24 N CA 0.889 53.968 53.050 0.049 0.000 0.710 24 N CB -1.707 36.797 38.487 0.027 0.000 0.993 24 N HN 0.708 nan 8.380 nan 0.000 0.547 25 V N -3.435 116.538 119.914 0.098 0.000 2.925 25 V HA 0.546 4.669 4.120 0.005 0.000 0.311 25 V C 0.550 176.702 176.094 0.097 0.000 1.104 25 V CA -1.416 60.916 62.300 0.054 0.000 0.954 25 V CB 1.955 33.756 31.823 -0.036 0.000 1.022 25 V HN 0.109 nan 8.190 nan 0.000 0.427 26 D N 0.783 121.197 120.400 0.023 0.000 2.474 26 D HA -0.024 4.619 4.640 0.005 0.000 0.232 26 D C 0.856 177.133 176.300 -0.038 0.000 1.177 26 D CA 0.508 54.520 54.000 0.020 0.000 0.876 26 D CB 1.394 42.187 40.800 -0.012 0.000 1.208 26 D HN 0.776 nan 8.370 nan 0.000 0.464 27 L N 3.490 124.743 121.223 0.051 0.000 2.156 27 L HA -0.047 4.297 4.340 0.005 0.000 0.208 27 L C 2.206 179.025 176.870 -0.086 0.000 1.095 27 L CA 1.852 56.694 54.840 0.002 0.000 0.770 27 L CB -0.288 41.811 42.059 0.068 0.000 0.914 27 L HN 0.530 nan 8.230 nan 0.000 0.439 28 A N -0.320 122.472 122.820 -0.046 0.000 1.908 28 A HA -0.282 4.041 4.320 0.005 0.000 0.218 28 A C 2.368 179.911 177.584 -0.069 0.000 1.181 28 A CA 2.372 54.384 52.037 -0.042 0.000 0.627 28 A CB -0.621 18.366 19.000 -0.021 0.000 0.818 28 A HN 0.591 nan 8.150 nan 0.000 0.445 29 M N -0.906 118.636 119.600 -0.097 0.000 2.160 29 M HA 0.015 4.498 4.480 0.005 0.000 0.264 29 M C 2.344 178.567 176.300 -0.129 0.000 1.073 29 M CA 1.303 56.545 55.300 -0.097 0.000 1.142 29 M CB -0.173 32.373 32.600 -0.091 0.000 1.358 29 M HN 0.423 nan 8.290 nan 0.000 0.422 30 A N 0.465 123.122 122.820 -0.272 0.000 1.908 30 A HA -0.249 4.074 4.320 0.005 0.000 0.218 30 A C 1.771 179.364 177.584 0.015 0.000 1.181 30 A CA 2.404 54.251 52.037 -0.316 0.000 0.627 30 A CB -1.172 17.154 19.000 -1.124 0.000 0.818 30 A HN 0.670 nan 8.150 nan 0.000 0.445 31 N N -0.460 118.235 118.700 -0.008 0.000 2.109 31 N HA -0.091 4.652 4.740 0.005 0.000 0.188 31 N C 1.865 177.327 175.510 -0.081 0.000 1.034 31 N CA 1.846 54.841 53.050 -0.091 0.000 0.846 31 N CB -0.343 38.062 38.487 -0.136 0.000 1.010 31 N HN 0.257 nan 8.380 nan 0.000 0.425 32 S N -0.036 115.628 115.700 -0.059 0.000 2.402 32 S HA -0.124 4.350 4.470 0.005 0.000 0.233 32 S C 1.707 176.293 174.600 -0.025 0.000 1.030 32 S CA 1.056 59.230 58.200 -0.043 0.000 1.003 32 S CB -0.486 62.693 63.200 -0.035 0.000 0.813 32 S HN 0.444 nan 8.310 nan 0.000 0.477 33 L N 2.390 123.607 121.223 -0.011 0.000 2.017 33 L HA -0.023 4.321 4.340 0.005 0.000 0.208 33 L C 2.290 179.181 176.870 0.034 0.000 1.073 33 L CA 1.843 56.693 54.840 0.017 0.000 0.745 33 L CB -0.668 41.410 42.059 0.032 0.000 0.894 33 L HN 0.164 nan 8.230 nan 0.000 0.432 34 R N 0.069 120.593 120.500 0.039 0.000 2.105 34 R HA -0.202 4.141 4.340 0.005 0.000 0.239 34 R C 2.252 178.545 176.300 -0.012 0.000 1.135 34 R CA 1.952 58.070 56.100 0.030 0.000 0.967 34 R CB -0.231 30.057 30.300 -0.021 0.000 0.861 34 R HN 0.503 nan 8.270 nan 0.000 0.442 35 R N 0.017 120.494 120.500 -0.038 0.000 2.073 35 R HA -0.015 4.328 4.340 0.005 0.000 0.229 35 R C 2.400 178.697 176.300 -0.005 0.000 1.120 35 R CA 1.349 57.430 56.100 -0.031 0.000 0.967 35 R CB -0.606 29.669 30.300 -0.041 0.000 0.862 35 R HN 0.037 nan 8.270 nan 0.000 0.436 36 V N 1.926 121.840 119.914 -0.000 0.000 2.324 36 V HA -0.282 3.841 4.120 0.005 0.000 0.250 36 V C 2.433 178.541 176.094 0.023 0.000 1.060 36 V CA 1.975 64.281 62.300 0.010 0.000 1.042 36 V CB -0.568 31.261 31.823 0.009 0.000 0.650 36 V HN 0.312 nan 8.190 nan 0.000 0.450 37 M N -1.080 118.539 119.600 0.033 0.000 2.229 37 M HA -0.083 4.400 4.480 0.005 0.000 0.264 37 M C 2.160 178.487 176.300 0.045 0.000 1.063 37 M CA 1.800 57.128 55.300 0.047 0.000 1.114 37 M CB -0.320 32.321 32.600 0.069 0.000 1.387 37 M HN 0.290 nan 8.290 nan 0.000 0.420 38 I N -0.553 120.036 120.570 0.033 0.000 2.406 38 I HA -0.132 4.041 4.170 0.005 0.000 0.249 38 I C 1.736 177.878 176.117 0.041 0.000 1.122 38 I CA 1.071 62.390 61.300 0.032 0.000 1.431 38 I CB -0.081 37.928 38.000 0.014 0.000 1.087 38 I HN 0.212 nan 8.210 nan 0.000 0.424 39 A N -0.776 122.064 122.820 0.034 0.000 2.671 39 A HA 0.280 4.604 4.320 0.005 0.000 0.265 39 A C 0.985 178.592 177.584 0.037 0.000 1.148 39 A CA -0.195 51.867 52.037 0.041 0.000 0.977 39 A CB 0.222 19.238 19.000 0.027 0.000 1.242 39 A HN 0.252 nan 8.150 nan 0.000 0.591 40 E N -0.041 120.178 120.200 0.032 0.000 2.702 40 E HA 0.235 4.588 4.350 0.005 0.000 0.225 40 E C -0.481 176.134 176.600 0.024 0.000 0.942 40 E CA -0.101 56.311 56.400 0.021 0.000 1.210 40 E CB 0.685 30.390 29.700 0.008 0.000 1.143 40 E HN 0.650 nan 8.360 nan 0.000 0.544 41 I N 1.596 122.187 120.570 0.034 0.000 2.337 41 I HA 0.356 4.529 4.170 0.005 0.000 0.291 41 I C -2.349 173.787 176.117 0.032 0.000 1.046 41 I CA -2.215 59.103 61.300 0.030 0.000 1.324 41 I CB 0.018 38.038 38.000 0.034 0.000 1.409 41 I HN -0.301 nan 8.210 nan 0.000 0.494 42 P HA 0.244 nan 4.420 nan 0.000 0.269 42 P C -0.317 176.982 177.300 -0.001 0.000 1.215 42 P CA 0.245 63.329 63.100 -0.027 0.000 0.780 42 P CB 0.854 32.509 31.700 -0.075 0.000 0.898 43 T N 0.937 115.503 114.554 0.021 0.000 2.731 43 T HA 0.511 4.864 4.350 0.005 0.000 0.300 43 T C -1.453 173.379 174.700 0.220 0.000 1.283 43 T CA -0.398 61.788 62.100 0.144 0.000 1.005 43 T CB 0.743 69.760 68.868 0.248 0.000 1.420 43 T HN 0.119 nan 8.240 nan 0.000 0.503 44 L N 1.525 122.881 121.223 0.222 0.000 2.329 44 L HA 0.912 5.255 4.340 0.005 0.000 0.279 44 L C -0.866 176.126 176.870 0.202 0.000 1.014 44 L CA -0.249 54.733 54.840 0.237 0.000 0.814 44 L CB 1.009 43.116 42.059 0.080 0.000 1.257 44 L HN 0.903 nan 8.230 nan 0.000 0.424 45 A N 4.267 127.202 122.820 0.191 0.000 2.594 45 A HA 0.670 4.994 4.320 0.005 0.000 0.295 45 A C -1.294 176.209 177.584 -0.135 0.000 1.071 45 A CA -0.664 51.280 52.037 -0.154 0.000 0.685 45 A CB 0.887 19.489 19.000 -0.663 0.000 1.285 45 A HN 0.451 nan 8.150 nan 0.000 0.405 46 I N 1.855 122.318 120.570 -0.179 0.000 2.668 46 I HA 0.099 4.272 4.170 0.005 0.000 0.285 46 I C 0.300 176.305 176.117 -0.185 0.000 1.168 46 I CA 0.606 61.822 61.300 -0.140 0.000 1.424 46 I CB 0.295 38.209 38.000 -0.145 0.000 1.377 46 I HN 0.665 nan 8.210 nan 0.000 0.560 47 D N 3.804 124.159 120.400 -0.075 0.000 2.804 47 D HA 0.240 4.883 4.640 0.005 0.000 0.308 47 D C -0.635 175.664 176.300 -0.001 0.000 1.371 47 D CA 0.022 53.997 54.000 -0.042 0.000 0.823 47 D CB 0.351 41.252 40.800 0.168 0.000 1.126 47 D HN 0.432 nan 8.370 nan 0.000 0.467 48 S N -0.338 115.344 115.700 -0.030 0.000 2.635 48 S HA 0.271 4.744 4.470 0.005 0.000 0.327 48 S C -1.938 172.651 174.600 -0.019 0.000 0.917 48 S CA -0.649 57.549 58.200 -0.004 0.000 0.827 48 S CB 0.214 63.430 63.200 0.027 0.000 1.065 48 S HN -0.107 nan 8.310 nan 0.000 0.474 49 V N 4.668 124.576 119.914 -0.010 0.000 2.483 49 V HA 0.527 4.650 4.120 0.005 0.000 0.297 49 V C -0.454 175.644 176.094 0.007 0.000 1.027 49 V CA -0.695 61.598 62.300 -0.011 0.000 0.855 49 V CB 1.751 33.562 31.823 -0.020 0.000 0.995 49 V HN 0.850 nan 8.190 nan 0.000 0.424 50 E N 3.347 123.555 120.200 0.014 0.000 2.115 50 E HA 0.500 4.853 4.350 0.005 0.000 0.282 50 E C -0.795 175.815 176.600 0.016 0.000 0.987 50 E CA -0.456 55.957 56.400 0.022 0.000 0.797 50 E CB 2.013 31.732 29.700 0.032 0.000 1.086 50 E HN 0.496 nan 8.360 nan 0.000 0.397 51 V N 3.064 122.988 119.914 0.017 0.000 2.607 51 V HA 0.087 4.210 4.120 0.005 0.000 0.289 51 V C 1.035 177.139 176.094 0.018 0.000 1.053 51 V CA -0.049 62.260 62.300 0.016 0.000 0.996 51 V CB 1.447 33.281 31.823 0.017 0.000 0.995 51 V HN 0.865 nan 8.190 nan 0.000 0.476 52 E N 1.629 121.840 120.200 0.018 0.000 2.500 52 E HA 0.158 4.511 4.350 0.005 0.000 0.217 52 E C -0.136 176.476 176.600 0.020 0.000 0.848 52 E CA 0.504 56.915 56.400 0.018 0.000 1.217 52 E CB 1.176 30.886 29.700 0.016 0.000 1.217 52 E HN 0.906 nan 8.360 nan 0.000 0.573 53 T N -0.258 114.311 114.554 0.025 0.000 2.886 53 T HA 0.308 4.662 4.350 0.005 0.000 0.330 53 T C -1.019 173.700 174.700 0.032 0.000 1.488 53 T CA -0.987 61.132 62.100 0.031 0.000 1.054 53 T CB 1.315 70.208 68.868 0.041 0.000 1.348 53 T HN 0.002 nan 8.240 nan 0.000 0.489 54 N N 1.101 119.820 118.700 0.032 0.000 2.716 54 N HA 0.211 4.954 4.740 0.005 0.000 0.245 54 N C -0.206 175.320 175.510 0.028 0.000 1.495 54 N CA -0.428 52.639 53.050 0.028 0.000 0.759 54 N CB 0.639 39.141 38.487 0.025 0.000 1.261 54 N HN 0.817 nan 8.380 nan 0.000 0.515 55 T N -1.124 113.450 114.554 0.032 0.000 3.843 55 T HA 0.269 4.622 4.350 0.005 0.000 0.227 55 T C 0.298 175.004 174.700 0.009 0.000 1.043 55 T CA -0.173 61.942 62.100 0.025 0.000 1.012 55 T CB -0.321 68.567 68.868 0.033 0.000 1.279 55 T HN 0.143 nan 8.240 nan 0.000 0.730 56 T N 0.550 115.110 114.554 0.010 0.000 2.940 56 T HA 0.377 4.730 4.350 0.005 0.000 0.288 56 T C 1.451 176.160 174.700 0.015 0.000 1.033 56 T CA -0.625 61.476 62.100 0.003 0.000 1.033 56 T CB 1.814 70.684 68.868 0.002 0.000 1.079 56 T HN 0.086 nan 8.240 nan 0.000 0.496 57 V N 2.419 122.341 119.914 0.012 0.000 2.453 57 V HA -0.060 4.063 4.120 0.005 0.000 0.252 57 V C 0.953 177.081 176.094 0.057 0.000 1.068 57 V CA 1.634 63.948 62.300 0.025 0.000 1.070 57 V CB -0.378 31.455 31.823 0.017 0.000 0.664 57 V HN 0.533 nan 8.190 nan 0.000 0.461 58 L N -0.376 120.900 121.223 0.087 0.000 2.343 58 L HA 0.616 4.959 4.340 0.005 0.000 0.275 58 L C 0.274 177.237 176.870 0.154 0.000 1.056 58 L CA -0.423 54.528 54.840 0.184 0.000 0.804 58 L CB 1.208 43.403 42.059 0.227 0.000 1.203 58 L HN 0.116 nan 8.230 nan 0.000 0.440 59 A N 1.019 123.960 122.820 0.202 0.000 2.354 59 A HA 0.162 4.485 4.320 0.005 0.000 0.269 59 A C 0.622 178.292 177.584 0.143 0.000 1.109 59 A CA -0.476 51.640 52.037 0.132 0.000 0.800 59 A CB 0.347 19.400 19.000 0.089 0.000 1.045 59 A HN 0.865 nan 8.150 nan 0.000 0.489 60 D N 0.975 121.425 120.400 0.085 0.000 2.248 60 D HA -0.248 4.396 4.640 0.005 0.000 0.189 60 D C 1.889 178.237 176.300 0.081 0.000 1.011 60 D CA 2.292 56.331 54.000 0.066 0.000 0.868 60 D CB 0.056 40.883 40.800 0.046 0.000 0.931 60 D HN 0.848 nan 8.370 nan 0.000 0.449 61 E N -0.068 120.192 120.200 0.100 0.000 2.371 61 E HA -0.125 4.228 4.350 0.005 0.000 0.194 61 E C 2.147 178.862 176.600 0.191 0.000 1.012 61 E CA 0.164 56.629 56.400 0.109 0.000 0.860 61 E CB -0.739 29.009 29.700 0.079 0.000 0.811 61 E HN 0.478 nan 8.360 nan 0.000 0.502 62 F N 1.424 121.389 119.950 0.027 0.000 2.186 62 F HA -0.038 4.492 4.527 0.004 0.000 0.299 62 F C 2.147 177.996 175.800 0.082 0.000 1.090 62 F CA 0.792 58.819 58.000 0.045 0.000 1.307 62 F CB 0.137 39.147 39.000 0.016 0.000 1.019 62 F HN -0.111 nan 8.300 nan 0.000 0.489 63 I N 0.203 120.753 120.570 -0.034 0.000 2.233 63 I HA -0.244 3.930 4.170 0.005 0.000 0.243 63 I C 2.781 178.843 176.117 -0.092 0.000 1.093 63 I CA 0.954 62.160 61.300 -0.158 0.000 1.380 63 I CB -0.887 37.059 38.000 -0.091 0.000 1.067 63 I HN 0.188 nan 8.210 nan 0.000 0.413 64 A N 0.626 123.438 122.820 -0.014 0.000 1.892 64 A HA -0.357 3.966 4.320 0.005 0.000 0.218 64 A C 2.189 179.757 177.584 -0.026 0.000 1.188 64 A CA 2.512 54.539 52.037 -0.017 0.000 0.631 64 A CB -1.213 17.797 19.000 0.017 0.000 0.822 64 A HN 0.584 nan 8.150 nan 0.000 0.447 65 H N 0.173 119.210 119.070 -0.056 0.000 2.319 65 H HA -0.148 4.410 4.556 0.005 0.000 0.297 65 H C 2.215 177.484 175.328 -0.097 0.000 1.097 65 H CA 2.335 58.353 56.048 -0.051 0.000 1.285 65 H CB -0.113 29.680 29.762 0.052 0.000 1.368 65 H HN 0.520 nan 8.280 nan 0.000 0.495 66 R N 0.059 120.395 120.500 -0.274 0.000 2.081 66 R HA -0.083 4.260 4.340 0.005 0.000 0.235 66 R C 2.602 178.742 176.300 -0.268 0.000 1.131 66 R CA 1.519 57.422 56.100 -0.328 0.000 0.960 66 R CB -0.560 29.573 30.300 -0.278 0.000 0.856 66 R HN 0.346 nan 8.270 nan 0.000 0.436 67 L N 0.738 121.837 121.223 -0.206 0.000 2.079 67 L HA -0.127 4.216 4.340 0.005 0.000 0.210 67 L C 2.694 179.440 176.870 -0.207 0.000 1.081 67 L CA 1.502 56.241 54.840 -0.169 0.000 0.752 67 L CB -1.020 40.963 42.059 -0.127 0.000 0.896 67 L HN 0.366 nan 8.230 nan 0.000 0.433 68 G N 0.337 108.977 108.800 -0.266 0.000 2.491 68 G HA2 -0.246 3.717 3.960 0.005 0.000 0.218 68 G HA3 -0.246 3.717 3.960 0.005 0.000 0.218 68 G C 1.354 176.057 174.900 -0.327 0.000 1.180 68 G CA 0.458 45.350 45.100 -0.347 0.000 0.774 68 G HN 0.154 nan 8.290 nan 0.000 0.562 69 L N 0.971 122.009 121.223 -0.309 0.000 2.642 69 L HA 0.215 4.558 4.340 0.005 0.000 0.236 69 L C 1.321 178.098 176.870 -0.154 0.000 1.169 69 L CA 0.021 54.729 54.840 -0.220 0.000 0.851 69 L CB -1.121 40.809 42.059 -0.215 0.000 0.968 69 L HN 0.225 nan 8.230 nan 0.000 0.453 70 I N 3.231 123.711 120.570 -0.151 0.000 2.436 70 I HA 0.079 4.252 4.170 0.005 0.000 0.289 70 I C -1.621 174.452 176.117 -0.072 0.000 1.083 70 I CA -1.523 59.720 61.300 -0.096 0.000 1.372 70 I CB 0.825 38.775 38.000 -0.084 0.000 1.408 70 I HN -0.036 nan 8.210 nan 0.000 0.516 71 P HA 0.137 nan 4.420 nan 0.000 0.264 71 P C -0.837 176.458 177.300 -0.008 0.000 1.236 71 P CA 0.165 63.252 63.100 -0.021 0.000 0.811 71 P CB 0.357 32.054 31.700 -0.005 0.000 0.840 72 L N 2.880 124.098 121.223 -0.008 0.000 2.295 72 L HA 0.302 4.645 4.340 0.005 0.000 0.285 72 L C 0.963 177.841 176.870 0.013 0.000 1.035 72 L CA -1.174 53.668 54.840 0.002 0.000 0.806 72 L CB 1.076 43.128 42.059 -0.012 0.000 1.214 72 L HN 0.275 nan 8.230 nan 0.000 0.426 73 Q N 1.715 121.527 119.800 0.021 0.000 2.436 73 Q HA -0.091 4.252 4.340 0.005 0.000 0.326 73 Q C -0.046 175.952 176.000 -0.003 0.000 1.079 73 Q CA 0.766 56.580 55.803 0.019 0.000 1.049 73 Q CB 0.471 29.229 28.738 0.033 0.000 1.047 73 Q HN 0.621 nan 8.270 nan 0.000 0.386 74 S N 4.285 119.991 115.700 0.010 0.000 2.741 74 S HA 0.095 4.568 4.470 0.005 0.000 0.247 74 S C 0.653 175.250 174.600 -0.004 0.000 1.050 74 S CA -0.123 58.079 58.200 0.004 0.000 1.025 74 S CB -0.023 63.195 63.200 0.030 0.000 0.897 74 S HN 0.798 nan 8.310 nan 0.000 0.508 75 M N 2.487 122.085 119.600 -0.003 0.000 2.115 75 M HA -0.093 4.391 4.480 0.005 0.000 0.258 75 M C 0.591 176.881 176.300 -0.015 0.000 1.071 75 M CA 1.962 57.261 55.300 -0.003 0.000 1.100 75 M CB -0.265 32.339 32.600 0.007 0.000 1.292 75 M HN -0.034 nan 8.290 nan 0.000 0.415 76 D N 0.564 120.949 120.400 -0.024 0.000 2.346 76 D HA 0.008 4.651 4.640 0.005 0.000 0.248 76 D C 1.562 177.835 176.300 -0.045 0.000 1.173 76 D CA 0.173 54.154 54.000 -0.031 0.000 0.878 76 D CB -0.431 40.350 40.800 -0.031 0.000 0.919 76 D HN 0.369 nan 8.370 nan 0.000 0.513 77 I N 0.498 121.039 120.570 -0.048 0.000 2.567 77 I HA -0.203 3.971 4.170 0.005 0.000 0.257 77 I C 1.486 177.545 176.117 -0.096 0.000 1.184 77 I CA 1.148 62.406 61.300 -0.071 0.000 1.451 77 I CB -0.082 37.882 38.000 -0.060 0.000 1.089 77 I HN -0.006 nan 8.210 nan 0.000 0.441 78 E N 0.096 120.251 120.200 -0.076 0.000 2.516 78 E HA -0.161 4.192 4.350 0.005 0.000 0.199 78 E C 1.326 177.879 176.600 -0.079 0.000 1.069 78 E CA 0.285 56.636 56.400 -0.082 0.000 0.876 78 E CB 0.099 29.766 29.700 -0.055 0.000 0.843 78 E HN 0.648 nan 8.360 nan 0.000 0.530 79 Q N -0.323 119.434 119.800 -0.072 0.000 2.179 79 Q HA 0.216 4.559 4.340 0.005 0.000 0.213 79 Q C -0.096 175.862 176.000 -0.070 0.000 0.833 79 Q CA -0.282 55.484 55.803 -0.060 0.000 0.990 79 Q CB 0.400 29.115 28.738 -0.039 0.000 1.132 79 Q HN 0.053 nan 8.270 nan 0.000 0.493 80 L N 1.140 122.302 121.223 -0.101 0.000 2.334 80 L HA 0.446 4.789 4.340 0.005 0.000 0.275 80 L C -0.311 176.454 176.870 -0.175 0.000 1.036 80 L CA -0.384 54.387 54.840 -0.115 0.000 0.807 80 L CB 1.859 43.848 42.059 -0.117 0.000 1.231 80 L HN 0.099 nan 8.230 nan 0.000 0.438 81 E N 1.321 121.431 120.200 -0.150 0.000 2.302 81 E HA 0.290 4.643 4.350 0.005 0.000 0.255 81 E C -1.440 175.017 176.600 -0.239 0.000 1.099 81 E CA -0.574 55.720 56.400 -0.177 0.000 0.929 81 E CB 0.863 30.514 29.700 -0.082 0.000 1.203 81 E HN 0.525 nan 8.360 nan 0.000 0.459 82 Y N 0.812 121.059 120.300 -0.088 0.000 2.336 82 Y HA 0.054 4.607 4.550 0.005 0.000 0.335 82 Y C 1.490 177.339 175.900 -0.084 0.000 1.046 82 Y CA -0.158 57.883 58.100 -0.099 0.000 1.198 82 Y CB 1.466 39.854 38.460 -0.119 0.000 1.182 82 Y HN 0.548 nan 8.280 nan 0.000 0.502 83 S N 2.692 118.457 115.700 0.109 0.000 2.381 83 S HA -0.326 4.147 4.470 0.005 0.000 0.230 83 S C 2.128 176.743 174.600 0.026 0.000 1.052 83 S CA 2.183 60.422 58.200 0.065 0.000 1.068 83 S CB -0.275 62.977 63.200 0.086 0.000 0.918 83 S HN 0.810 nan 8.310 nan 0.000 0.448 84 R N 1.203 121.716 120.500 0.021 0.000 2.170 84 R HA -0.121 4.222 4.340 0.005 0.000 0.242 84 R C 1.153 177.405 176.300 -0.079 0.000 1.145 84 R CA 1.931 58.011 56.100 -0.034 0.000 0.984 84 R CB -0.445 29.812 30.300 -0.073 0.000 0.869 84 R HN 0.293 nan 8.270 nan 0.000 0.455 85 D N 0.735 121.090 120.400 -0.075 0.000 2.269 85 D HA -0.024 4.619 4.640 0.005 0.000 0.220 85 D C 0.553 176.640 176.300 -0.355 0.000 0.962 85 D CA 0.535 54.428 54.000 -0.179 0.000 0.884 85 D CB -0.549 40.200 40.800 -0.086 0.000 1.023 85 D HN 0.236 nan 8.370 nan 0.000 0.484 86 C N 1.169 120.336 119.300 -0.220 0.000 2.597 86 C HA -0.050 4.413 4.460 0.005 0.000 0.412 86 C C 1.748 176.597 174.990 -0.235 0.000 1.348 86 C CA -0.276 58.608 59.018 -0.223 0.000 1.769 86 C CB -1.171 26.536 27.740 -0.056 0.000 2.641 86 C HN 0.208 nan 8.230 nan 0.000 0.612 87 F N 3.819 123.781 119.950 0.020 0.000 2.748 87 F HA 0.091 4.620 4.527 0.002 0.000 0.299 87 F C 2.091 177.897 175.800 0.009 0.000 1.154 87 F CA 0.147 58.155 58.000 0.013 0.000 1.446 87 F CB -0.739 38.267 39.000 0.009 0.000 1.112 87 F HN 0.829 nan 8.300 nan 0.000 0.584 88 C N 0.614 120.009 119.300 0.158 0.000 2.801 88 C HA 0.086 4.549 4.460 0.005 0.000 0.376 88 C C 0.602 175.628 174.990 0.060 0.000 1.323 88 C CA -1.170 57.901 59.018 0.089 0.000 2.170 88 C CB 0.089 27.864 27.740 0.058 0.000 2.650 88 C HN 0.519 nan 8.230 nan 0.000 0.736 89 E N 1.608 121.822 120.200 0.024 0.000 2.174 89 E HA 0.213 4.566 4.350 0.005 0.000 0.282 89 E C 0.245 176.820 176.600 -0.041 0.000 0.992 89 E CA -0.042 56.360 56.400 0.003 0.000 0.803 89 E CB 0.739 30.439 29.700 -0.001 0.000 1.090 89 E HN 0.886 nan 8.360 nan 0.000 0.396 90 D N 1.809 122.194 120.400 -0.024 0.000 4.566 90 D HA -0.255 4.388 4.640 0.005 0.000 0.168 90 D C -0.361 175.954 176.300 0.025 0.000 0.658 90 D CA 2.343 56.323 54.000 -0.033 0.000 1.285 90 D CB -1.134 39.588 40.800 -0.129 0.000 0.770 90 D HN 0.898 nan 8.370 nan 0.000 0.517 91 H N -0.047 119.039 119.070 0.026 0.000 2.865 91 H HA 0.654 5.215 4.556 0.007 0.000 0.372 91 H C 0.132 175.473 175.328 0.022 0.000 1.173 91 H CA -0.302 55.760 56.048 0.024 0.000 1.147 91 H CB 1.885 31.662 29.762 0.025 0.000 1.805 91 H HN 0.734 nan 8.280 nan 0.000 0.553 92 C N 0.253 119.684 119.300 0.219 0.000 3.292 92 C HA 0.295 4.758 4.460 0.005 0.000 0.369 92 C C 0.833 175.889 174.990 0.111 0.000 1.664 92 C CA -0.612 58.500 59.018 0.157 0.000 1.204 92 C CB 1.342 29.132 27.740 0.084 0.000 1.978 92 C HN 0.874 nan 8.230 nan 0.000 0.435 93 D N 0.088 120.532 120.400 0.074 0.000 2.264 93 D HA -0.048 4.596 4.640 0.005 0.000 0.208 93 D C 1.718 178.030 176.300 0.021 0.000 0.966 93 D CA 1.175 55.198 54.000 0.039 0.000 0.864 93 D CB -0.102 40.717 40.800 0.032 0.000 0.933 93 D HN 0.578 nan 8.370 nan 0.000 0.499 94 K N -0.245 120.171 120.400 0.027 0.000 2.288 94 K HA -0.039 4.284 4.320 0.005 0.000 0.201 94 K C 1.546 178.142 176.600 -0.006 0.000 1.048 94 K CA 0.845 57.139 56.287 0.012 0.000 0.956 94 K CB 0.231 32.746 32.500 0.024 0.000 0.746 94 K HN 0.281 nan 8.250 nan 0.000 0.461 95 C N -1.667 117.637 119.300 0.007 0.000 3.596 95 C HA 0.411 4.874 4.460 0.005 0.000 0.268 95 C C -0.212 174.780 174.990 0.003 0.000 1.912 95 C CA -0.566 58.449 59.018 -0.006 0.000 1.721 95 C CB -0.535 27.213 27.740 0.013 0.000 3.328 95 C HN 0.122 nan 8.230 nan 0.000 0.500 96 S N -0.156 115.541 115.700 -0.004 0.000 2.579 96 S HA 0.597 5.070 4.470 0.005 0.000 0.290 96 S C -1.363 173.205 174.600 -0.055 0.000 1.123 96 S CA -0.276 57.904 58.200 -0.034 0.000 0.894 96 S CB 0.764 63.926 63.200 -0.063 0.000 1.095 96 S HN 0.707 nan 8.310 nan 0.000 0.450 97 V N 2.789 122.662 119.914 -0.068 0.000 2.472 97 V HA 0.671 4.794 4.120 0.005 0.000 0.290 97 V C -0.229 175.808 176.094 -0.094 0.000 1.037 97 V CA -0.646 61.612 62.300 -0.070 0.000 0.908 97 V CB 1.620 33.402 31.823 -0.069 0.000 0.985 97 V HN 0.834 nan 8.190 nan 0.000 0.454 98 V N 6.171 126.036 119.914 -0.081 0.000 2.417 98 V HA 0.541 4.664 4.120 0.005 0.000 0.291 98 V C -0.191 175.876 176.094 -0.045 0.000 1.024 98 V CA -0.434 61.813 62.300 -0.089 0.000 0.861 98 V CB 1.420 33.202 31.823 -0.068 0.000 0.985 98 V HN 0.742 nan 8.190 nan 0.000 0.436 99 L N 2.278 123.476 121.223 -0.042 0.000 2.323 99 L HA 0.884 5.227 4.340 0.005 0.000 0.265 99 L C -0.280 176.581 176.870 -0.014 0.000 1.012 99 L CA -0.477 54.351 54.840 -0.020 0.000 0.820 99 L CB 2.218 44.269 42.059 -0.014 0.000 1.334 99 L HN 0.403 nan 8.230 nan 0.000 0.427 100 T N 1.709 116.262 114.554 -0.002 0.000 2.887 100 T HA 0.740 5.094 4.350 0.005 0.000 0.288 100 T C -1.253 173.449 174.700 0.003 0.000 1.021 100 T CA -0.369 61.732 62.100 0.002 0.000 1.000 100 T CB 1.909 70.781 68.868 0.008 0.000 1.034 100 T HN 0.497 nan 8.240 nan 0.000 0.467 101 L N 3.218 124.443 121.223 0.004 0.000 2.438 101 L HA 0.617 4.960 4.340 0.005 0.000 0.270 101 L C -1.326 175.552 176.870 0.013 0.000 0.972 101 L CA -0.190 54.654 54.840 0.006 0.000 0.831 101 L CB 2.058 44.115 42.059 -0.004 0.000 1.273 101 L HN 0.611 nan 8.230 nan 0.000 0.405 102 Q N 3.343 123.156 119.800 0.022 0.000 2.305 102 Q HA 0.926 5.269 4.340 0.005 0.000 0.271 102 Q C -1.457 174.573 176.000 0.050 0.000 1.046 102 Q CA -0.565 55.259 55.803 0.035 0.000 0.798 102 Q CB 2.509 31.265 28.738 0.030 0.000 1.286 102 Q HN 0.834 nan 8.270 nan 0.000 0.435 103 A N 2.113 124.976 122.820 0.071 0.000 2.547 103 A HA 0.798 5.122 4.320 0.005 0.000 0.297 103 A C -2.132 175.550 177.584 0.163 0.000 1.056 103 A CA -0.473 51.618 52.037 0.089 0.000 0.688 103 A CB 1.089 20.109 19.000 0.032 0.000 1.282 103 A HN 0.597 nan 8.150 nan 0.000 0.400 104 F N 1.418 121.362 119.950 -0.009 0.000 2.565 104 F HA 0.687 5.217 4.527 0.005 0.000 0.313 104 F C 0.450 176.245 175.800 -0.008 0.000 1.091 104 F CA -0.211 57.784 58.000 -0.008 0.000 0.915 104 F CB 1.961 40.959 39.000 -0.004 0.000 1.208 104 F HN 0.838 nan 8.300 nan 0.000 0.453 105 G N 3.397 111.870 108.800 -0.544 0.000 2.370 105 G HA2 0.358 4.321 3.960 0.005 0.000 0.272 105 G HA3 0.358 4.321 3.960 0.005 0.000 0.272 105 G C -0.194 174.431 174.900 -0.457 0.000 1.208 105 G CA -0.131 44.740 45.100 -0.382 0.000 0.856 105 G HN 0.864 nan 8.290 nan 0.000 0.500 106 E N 0.670 120.784 120.200 -0.142 0.000 2.354 106 E HA 0.088 4.441 4.350 0.005 0.000 0.203 106 E C 1.720 178.303 176.600 -0.028 0.000 0.841 106 E CA 0.158 56.546 56.400 -0.020 0.000 1.046 106 E CB 0.464 30.224 29.700 0.100 0.000 1.040 106 E HN 0.584 nan 8.360 nan 0.000 0.504 107 S N 0.703 116.384 115.700 -0.032 0.000 2.600 107 S HA 0.116 4.589 4.470 0.005 0.000 0.265 107 S C 0.935 175.513 174.600 -0.036 0.000 1.325 107 S CA -0.591 57.596 58.200 -0.021 0.000 1.002 107 S CB 0.956 64.148 63.200 -0.014 0.000 0.921 107 S HN 0.046 nan 8.310 nan 0.000 0.554 108 E N 1.337 121.524 120.200 -0.022 0.000 2.046 108 E HA -0.034 4.320 4.350 0.005 0.000 0.190 108 E C 0.862 177.446 176.600 -0.027 0.000 0.982 108 E CA 0.929 57.314 56.400 -0.025 0.000 0.800 108 E CB -0.835 28.857 29.700 -0.014 0.000 0.756 108 E HN 0.815 nan 8.360 nan 0.000 0.449 109 S N 1.467 117.156 115.700 -0.018 0.000 2.558 109 S HA 0.028 4.501 4.470 0.005 0.000 0.288 109 S C 0.436 175.020 174.600 -0.026 0.000 1.318 109 S CA -0.243 57.947 58.200 -0.016 0.000 1.056 109 S CB 0.528 63.724 63.200 -0.005 0.000 0.853 109 S HN -0.030 nan 8.310 nan 0.000 0.505 110 T N 3.278 117.816 114.554 -0.027 0.000 2.933 110 T HA 0.139 4.492 4.350 0.005 0.000 0.306 110 T C 0.313 174.989 174.700 -0.040 0.000 1.045 110 T CA 0.414 62.490 62.100 -0.040 0.000 1.143 110 T CB -0.124 68.723 68.868 -0.035 0.000 1.003 110 T HN 0.736 nan 8.240 nan 0.000 0.540 111 T N 5.885 120.403 114.554 -0.060 0.000 2.837 111 T HA 0.340 4.693 4.350 0.005 0.000 0.285 111 T C 0.329 174.974 174.700 -0.092 0.000 0.984 111 T CA -0.664 61.401 62.100 -0.058 0.000 1.049 111 T CB 0.701 69.526 68.868 -0.072 0.000 0.947 111 T HN 0.547 nan 8.240 nan 0.000 0.472 112 N N 0.539 119.171 118.700 -0.113 0.000 2.477 112 N HA 0.649 5.392 4.740 0.005 0.000 0.284 112 N C -1.260 174.039 175.510 -0.351 0.000 1.182 112 N CA -0.867 52.004 53.050 -0.299 0.000 0.949 112 N CB 1.431 39.627 38.487 -0.484 0.000 1.204 112 N HN 0.235 nan 8.380 nan 0.000 0.526 113 V N 2.316 121.941 119.914 -0.482 0.000 2.409 113 V HA 0.344 4.467 4.120 0.005 0.000 0.290 113 V C -1.340 174.522 176.094 -0.388 0.000 1.017 113 V CA -0.658 61.454 62.300 -0.314 0.000 0.841 113 V CB 0.074 31.800 31.823 -0.161 0.000 1.003 113 V HN 0.571 nan 8.190 nan 0.000 0.426 114 Y N 1.655 121.942 120.300 -0.022 0.000 2.487 114 Y HA 0.327 4.880 4.550 0.005 0.000 0.337 114 Y C 1.732 177.617 175.900 -0.025 0.000 1.076 114 Y CA -0.297 57.788 58.100 -0.025 0.000 1.115 114 Y CB 2.066 40.514 38.460 -0.019 0.000 1.235 114 Y HN 0.654 nan 8.280 nan 0.000 0.468 115 S N 1.040 116.822 115.700 0.136 0.000 2.440 115 S HA -0.301 4.172 4.470 0.005 0.000 0.240 115 S C 1.860 176.499 174.600 0.065 0.000 1.014 115 S CA 1.716 59.953 58.200 0.063 0.000 0.980 115 S CB -0.359 62.862 63.200 0.034 0.000 0.775 115 S HN 0.846 nan 8.310 nan 0.000 0.499 116 K N 1.643 122.096 120.400 0.090 0.000 2.074 116 K HA -0.224 4.099 4.320 0.005 0.000 0.209 116 K C 1.300 177.935 176.600 0.058 0.000 1.048 116 K CA 2.012 58.330 56.287 0.052 0.000 0.926 116 K CB -0.689 31.822 32.500 0.018 0.000 0.713 116 K HN 0.426 nan 8.250 nan 0.000 0.444 117 D N 0.983 121.436 120.400 0.088 0.000 2.378 117 D HA -0.049 4.594 4.640 0.005 0.000 0.222 117 D C 0.586 176.909 176.300 0.040 0.000 0.980 117 D CA 0.480 54.519 54.000 0.066 0.000 0.907 117 D CB 0.029 40.873 40.800 0.074 0.000 0.899 117 D HN 0.270 nan 8.370 nan 0.000 0.527 118 L N 0.785 122.028 121.223 0.034 0.000 2.439 118 L HA 0.121 4.465 4.340 0.005 0.000 0.269 118 L C -0.022 176.864 176.870 0.027 0.000 1.179 118 L CA -0.145 54.708 54.840 0.021 0.000 0.828 118 L CB 1.472 43.539 42.059 0.013 0.000 1.106 118 L HN -0.282 nan 8.230 nan 0.000 0.467 119 V N 4.430 124.358 119.914 0.022 0.000 2.462 119 V HA 0.262 4.385 4.120 0.005 0.000 0.288 119 V C 0.157 176.267 176.094 0.027 0.000 1.020 119 V CA -0.718 61.599 62.300 0.027 0.000 0.857 119 V CB 1.541 33.377 31.823 0.022 0.000 1.013 119 V HN 0.422 nan 8.190 nan 0.000 0.431 120 I N 4.479 125.075 120.570 0.042 0.000 2.775 120 I HA 0.074 4.247 4.170 0.005 0.000 0.290 120 I C 0.996 177.128 176.117 0.025 0.000 1.203 120 I CA 0.805 62.124 61.300 0.032 0.000 1.433 120 I CB 0.560 38.594 38.000 0.056 0.000 1.354 120 I HN 0.366 nan 8.210 nan 0.000 0.579 121 V N 3.767 123.688 119.914 0.013 0.000 3.193 121 V HA -0.042 4.081 4.120 0.005 0.000 0.237 121 V C 1.195 177.298 176.094 0.015 0.000 1.447 121 V CA 0.848 63.157 62.300 0.015 0.000 1.227 121 V CB 0.927 32.757 31.823 0.013 0.000 1.040 121 V HN 0.949 nan 8.190 nan 0.000 0.458 122 S N 1.098 116.803 115.700 0.008 0.000 2.612 122 S HA 0.055 4.528 4.470 0.005 0.000 0.253 122 S C 0.067 174.673 174.600 0.010 0.000 1.346 122 S CA 0.191 58.398 58.200 0.012 0.000 0.976 122 S CB 0.183 63.385 63.200 0.003 0.000 0.949 122 S HN 0.493 nan 8.310 nan 0.000 0.584 123 N N 0.153 118.861 118.700 0.012 0.000 2.437 123 N HA 0.284 5.027 4.740 0.005 0.000 0.243 123 N C 0.646 176.156 175.510 0.000 0.000 1.041 123 N CA -0.379 52.677 53.050 0.011 0.000 0.940 123 N CB 0.044 38.540 38.487 0.015 0.000 1.133 123 N HN 0.647 nan 8.380 nan 0.000 0.506 124 L N 3.700 124.920 121.223 -0.005 0.000 2.275 124 L HA -0.060 4.283 4.340 0.005 0.000 0.215 124 L C 0.956 177.819 176.870 -0.013 0.000 1.119 124 L CA 0.197 55.024 54.840 -0.022 0.000 0.790 124 L CB -0.650 41.389 42.059 -0.034 0.000 0.919 124 L HN 0.810 nan 8.230 nan 0.000 0.443 125 M N -0.539 119.061 119.600 0.001 0.000 2.405 125 M HA -0.256 4.227 4.480 0.005 0.000 0.181 125 M C 0.681 176.982 176.300 0.001 0.000 0.878 125 M CA 0.722 56.023 55.300 0.003 0.000 0.537 125 M CB -2.529 30.073 32.600 0.003 0.000 1.090 125 M HN 0.359 nan 8.290 nan 0.000 0.874 126 G N 0.544 109.348 108.800 0.006 0.000 2.320 126 G HA2 -0.299 3.664 3.960 0.005 0.000 0.242 126 G HA3 -0.299 3.664 3.960 0.005 0.000 0.242 126 G C 0.305 175.206 174.900 0.003 0.000 1.033 126 G CA 0.489 45.594 45.100 0.008 0.000 0.620 126 G HN 0.766 nan 8.290 nan 0.000 0.517 127 R N 0.647 121.139 120.500 -0.013 0.000 2.738 127 R HA 0.415 4.758 4.340 0.005 0.000 0.268 127 R C 0.139 176.415 176.300 -0.040 0.000 1.062 127 R CA 0.372 56.456 56.100 -0.028 0.000 1.158 127 R CB 0.260 30.534 30.300 -0.042 0.000 1.046 127 R HN 0.331 nan 8.270 nan 0.000 0.493 128 N N 1.961 120.637 118.700 -0.040 0.000 2.706 128 N HA 0.336 5.079 4.740 0.005 0.000 0.240 128 N C -1.674 173.783 175.510 -0.088 0.000 1.039 128 N CA -0.303 52.724 53.050 -0.037 0.000 0.888 128 N CB 0.404 38.908 38.487 0.027 0.000 1.128 128 N HN 0.364 nan 8.380 nan 0.000 0.512 129 I N 1.083 121.522 120.570 -0.218 0.000 2.882 129 I HA 0.482 4.655 4.170 0.005 0.000 0.298 129 I C 0.977 176.909 176.117 -0.309 0.000 1.462 129 I CA 0.133 61.321 61.300 -0.187 0.000 1.000 129 I CB 1.806 39.728 38.000 -0.131 0.000 1.340 129 I HN 0.568 nan 8.210 nan 0.000 0.462 130 G N 3.174 111.867 108.800 -0.177 0.000 2.382 130 G HA2 -0.257 3.706 3.960 0.005 0.000 0.259 130 G HA3 -0.257 3.706 3.960 0.005 0.000 0.259 130 G C 0.400 175.228 174.900 -0.119 0.000 1.009 130 G CA 0.699 45.708 45.100 -0.152 0.000 0.625 130 G HN 0.798 nan 8.290 nan 0.000 0.541 131 H N 2.746 121.813 119.070 -0.005 0.000 3.145 131 H HA 0.255 4.814 4.556 0.006 0.000 0.288 131 H C -1.973 173.351 175.328 -0.007 0.000 0.969 131 H CA -0.696 55.349 56.048 -0.006 0.000 1.444 131 H CB 0.122 29.881 29.762 -0.005 0.000 1.500 131 H HN 0.309 nan 8.280 nan 0.000 0.552 132 P HA -0.010 nan 4.420 nan 0.000 0.263 132 P C 0.562 177.894 177.300 0.054 0.000 1.195 132 P CA 0.079 63.210 63.100 0.053 0.000 0.762 132 P CB 0.566 32.287 31.700 0.035 0.000 0.799 133 I N 4.549 125.141 120.570 0.037 0.000 2.648 133 I HA 0.027 4.201 4.170 0.005 0.000 0.284 133 I C 0.759 176.885 176.117 0.015 0.000 1.153 133 I CA 0.469 61.786 61.300 0.029 0.000 1.426 133 I CB 0.066 38.081 38.000 0.025 0.000 1.381 133 I HN 0.214 nan 8.210 nan 0.000 0.571 134 I N 6.767 127.341 120.570 0.007 0.000 2.468 134 I HA 0.219 4.392 4.170 0.005 0.000 0.284 134 I C 0.183 176.295 176.117 -0.009 0.000 1.038 134 I CA -0.233 61.063 61.300 -0.006 0.000 1.083 134 I CB 1.563 39.552 38.000 -0.019 0.000 1.223 134 I HN 0.612 nan 8.210 nan 0.000 0.443 135 Q N 1.943 121.739 119.800 -0.007 0.000 2.350 135 Q HA 0.070 4.414 4.340 0.005 0.000 0.225 135 Q C 0.488 176.479 176.000 -0.015 0.000 0.878 135 Q CA -0.112 55.686 55.803 -0.007 0.000 0.935 135 Q CB 0.590 29.328 28.738 0.001 0.000 1.099 135 Q HN 0.627 nan 8.270 nan 0.000 0.527 136 D N 1.370 121.757 120.400 -0.021 0.000 2.749 136 D HA -0.171 4.472 4.640 0.005 0.000 0.222 136 D C 0.840 177.115 176.300 -0.041 0.000 1.131 136 D CA 0.591 54.570 54.000 -0.035 0.000 0.845 136 D CB 0.834 41.600 40.800 -0.056 0.000 1.196 136 D HN -0.016 nan 8.370 nan 0.000 0.503 137 K N 2.866 123.243 120.400 -0.039 0.000 2.097 137 K HA -0.181 4.142 4.320 0.005 0.000 0.205 137 K C 0.965 177.535 176.600 -0.050 0.000 1.050 137 K CA 1.358 57.623 56.287 -0.036 0.000 0.938 137 K CB 0.109 32.593 32.500 -0.027 0.000 0.718 137 K HN 0.449 nan 8.250 nan 0.000 0.442 138 E N -1.188 118.968 120.200 -0.072 0.000 2.476 138 E HA 0.176 4.529 4.350 0.005 0.000 0.196 138 E C 0.464 176.996 176.600 -0.113 0.000 1.029 138 E CA 0.495 56.842 56.400 -0.088 0.000 0.896 138 E CB 0.625 30.266 29.700 -0.099 0.000 1.012 138 E HN 0.436 nan 8.360 nan 0.000 0.475 139 G N 2.137 110.873 108.800 -0.106 0.000 2.171 139 G HA2 -0.278 3.685 3.960 0.005 0.000 0.238 139 G HA3 -0.278 3.685 3.960 0.005 0.000 0.238 139 G C -0.459 174.359 174.900 -0.137 0.000 1.039 139 G CA 0.124 45.165 45.100 -0.098 0.000 0.759 139 G HN 0.420 nan 8.290 nan 0.000 0.501 140 N N -0.020 118.554 118.700 -0.209 0.000 2.648 140 N HA 0.499 5.243 4.740 0.005 0.000 0.261 140 N C 0.171 175.570 175.510 -0.186 0.000 1.138 140 N CA -0.298 52.569 53.050 -0.305 0.000 0.804 140 N CB 1.840 39.847 38.487 -0.799 0.000 1.237 140 N HN 0.427 nan 8.380 nan 0.000 0.532 141 G N 1.251 110.027 108.800 -0.040 0.000 2.325 141 G HA2 0.504 4.467 3.960 0.005 0.000 0.298 141 G HA3 0.504 4.467 3.960 0.005 0.000 0.298 141 G C 0.256 175.201 174.900 0.076 0.000 1.134 141 G CA -0.335 44.772 45.100 0.010 0.000 0.876 141 G HN 0.450 nan 8.290 nan 0.000 0.452 142 V N 0.899 120.866 119.914 0.089 0.000 3.494 142 V HA -0.198 3.925 4.120 0.005 0.000 0.500 142 V C -0.420 175.775 176.094 0.168 0.000 0.682 142 V CA 0.114 62.466 62.300 0.086 0.000 2.050 142 V CB -0.430 31.408 31.823 0.026 0.000 2.483 142 V HN 1.242 nan 8.190 nan 0.000 0.507 143 L N 5.507 126.768 121.223 0.065 0.000 2.408 143 L HA 0.526 4.869 4.340 0.005 0.000 0.257 143 L C 0.726 177.525 176.870 -0.118 0.000 1.053 143 L CA 0.171 54.983 54.840 -0.046 0.000 0.922 143 L CB 0.710 42.754 42.059 -0.025 0.000 1.261 143 L HN 0.602 nan 8.230 nan 0.000 0.458 144 I N 1.694 122.181 120.570 -0.139 0.000 2.118 144 I HA -0.199 3.974 4.170 0.005 0.000 0.241 144 I C 1.091 177.104 176.117 -0.174 0.000 1.070 144 I CA 1.712 62.924 61.300 -0.147 0.000 1.327 144 I CB -0.343 37.583 38.000 -0.124 0.000 1.034 144 I HN 0.830 nan 8.210 nan 0.000 0.405 145 C N -1.340 117.851 119.300 -0.181 0.000 3.253 145 C HA 0.459 4.923 4.460 0.005 0.000 0.362 145 C C -1.102 173.787 174.990 -0.168 0.000 1.487 145 C CA -1.320 57.606 59.018 -0.154 0.000 1.179 145 C CB 1.616 29.283 27.740 -0.121 0.000 1.660 145 C HN 0.227 nan 8.230 nan 0.000 0.438 146 K N 0.854 121.183 120.400 -0.119 0.000 2.208 146 K HA 0.847 5.170 4.320 0.005 0.000 0.247 146 K C -1.392 175.156 176.600 -0.087 0.000 0.953 146 K CA -0.412 55.807 56.287 -0.113 0.000 0.837 146 K CB 1.864 34.313 32.500 -0.085 0.000 1.131 146 K HN 0.681 nan 8.250 nan 0.000 0.431 147 L N 1.251 122.418 121.223 -0.092 0.000 2.408 147 L HA 0.551 4.894 4.340 0.005 0.000 0.268 147 L C 0.128 176.939 176.870 -0.099 0.000 0.986 147 L CA -1.081 53.704 54.840 -0.092 0.000 0.820 147 L CB 1.907 43.900 42.059 -0.110 0.000 1.303 147 L HN 0.570 nan 8.230 nan 0.000 0.411 148 R N 1.394 121.837 120.500 -0.095 0.000 2.574 148 R HA 0.209 4.552 4.340 0.005 0.000 0.266 148 R C 1.168 177.380 176.300 -0.146 0.000 1.157 148 R CA -0.570 55.472 56.100 -0.096 0.000 1.187 148 R CB 0.600 30.858 30.300 -0.070 0.000 1.179 148 R HN 0.617 nan 8.270 nan 0.000 0.600 149 K N 0.598 120.920 120.400 -0.131 0.000 2.052 149 K HA -0.171 4.152 4.320 0.005 0.000 0.215 149 K C 1.655 178.085 176.600 -0.284 0.000 1.053 149 K CA 2.435 58.619 56.287 -0.171 0.000 0.934 149 K CB -0.868 31.570 32.500 -0.103 0.000 0.717 149 K HN 0.817 nan 8.250 nan 0.000 0.450 150 G N 1.206 109.879 108.800 -0.213 0.000 2.572 150 G HA2 -0.104 3.860 3.960 0.005 0.000 0.216 150 G HA3 -0.104 3.860 3.960 0.005 0.000 0.216 150 G C 0.546 175.256 174.900 -0.316 0.000 1.133 150 G CA -0.079 44.883 45.100 -0.230 0.000 0.791 150 G HN 0.381 nan 8.290 nan 0.000 0.538 151 Q N 0.014 119.641 119.800 -0.289 0.000 2.382 151 Q HA 0.467 4.810 4.340 0.005 0.000 0.229 151 Q C -0.779 175.123 176.000 -0.162 0.000 1.006 151 Q CA 0.100 55.806 55.803 -0.162 0.000 0.916 151 Q CB 1.416 30.088 28.738 -0.109 0.000 1.235 151 Q HN 0.377 nan 8.270 nan 0.000 0.512 152 E N 0.685 120.898 120.200 0.022 0.000 2.366 152 E HA 0.517 4.870 4.350 0.005 0.000 0.278 152 E C -2.132 174.518 176.600 0.083 0.000 0.923 152 E CA -0.720 55.775 56.400 0.157 0.000 0.761 152 E CB 1.674 31.560 29.700 0.310 0.000 1.231 152 E HN 0.347 nan 8.360 nan 0.000 0.443 153 L N 3.381 124.651 121.223 0.078 0.000 2.470 153 L HA 0.578 4.921 4.340 0.005 0.000 0.268 153 L C -1.912 174.983 176.870 0.042 0.000 0.964 153 L CA -0.309 54.556 54.840 0.041 0.000 0.839 153 L CB 1.680 43.745 42.059 0.010 0.000 1.276 153 L HN 0.479 nan 8.230 nan 0.000 0.403 154 K N 5.427 125.846 120.400 0.032 0.000 2.705 154 K HA 0.707 5.031 4.320 0.005 0.000 0.238 154 K C -1.863 174.746 176.600 0.016 0.000 0.996 154 K CA -0.444 55.859 56.287 0.025 0.000 1.007 154 K CB 0.621 33.138 32.500 0.027 0.000 1.206 154 K HN 0.600 nan 8.250 nan 0.000 0.488 155 L N -0.607 120.621 121.223 0.009 0.000 2.223 155 L HA 0.813 5.156 4.340 0.005 0.000 0.243 155 L C -0.966 175.905 176.870 0.001 0.000 1.105 155 L CA -0.689 54.153 54.840 0.005 0.000 0.943 155 L CB 1.990 44.048 42.059 -0.001 0.000 1.542 155 L HN 0.231 nan 8.230 nan 0.000 0.437 156 T N -0.403 114.150 114.554 -0.002 0.000 3.335 156 T HA 0.483 4.836 4.350 0.005 0.000 0.321 156 T C -0.997 173.693 174.700 -0.015 0.000 0.960 156 T CA -0.354 61.744 62.100 -0.003 0.000 1.034 156 T CB 0.640 69.516 68.868 0.012 0.000 1.040 156 T HN 0.784 nan 8.240 nan 0.000 0.454 157 C N 2.559 121.840 119.300 -0.032 0.000 2.365 157 C HA 0.833 5.296 4.460 0.005 0.000 0.349 157 C C 0.378 175.317 174.990 -0.085 0.000 1.191 157 C CA -0.796 58.191 59.018 -0.052 0.000 2.114 157 C CB 0.842 28.548 27.740 -0.057 0.000 2.367 157 C HN 0.700 nan 8.230 nan 0.000 0.530 158 V N 2.491 122.341 119.914 -0.107 0.000 2.376 158 V HA 0.602 4.725 4.120 0.005 0.000 0.287 158 V C 0.444 176.477 176.094 -0.103 0.000 1.015 158 V CA -0.199 61.988 62.300 -0.188 0.000 0.834 158 V CB 0.989 32.613 31.823 -0.331 0.000 1.001 158 V HN 1.089 nan 8.190 nan 0.000 0.428 159 A N 5.635 128.406 122.820 -0.081 0.000 2.327 159 A HA 0.788 5.111 4.320 0.005 0.000 0.283 159 A C 0.000 177.606 177.584 0.037 0.000 1.127 159 A CA -0.314 51.714 52.037 -0.015 0.000 0.810 159 A CB 0.631 19.619 19.000 -0.021 0.000 1.066 159 A HN 0.819 nan 8.150 nan 0.000 0.492 160 K N 0.772 121.268 120.400 0.161 0.000 2.433 160 K HA 0.390 4.713 4.320 0.005 0.000 0.252 160 K C -0.738 175.997 176.600 0.225 0.000 1.015 160 K CA -0.960 55.426 56.287 0.166 0.000 0.860 160 K CB 2.152 34.765 32.500 0.188 0.000 1.359 160 K HN 0.659 nan 8.250 nan 0.000 0.452 161 K N 0.819 121.235 120.400 0.027 0.000 2.322 161 K HA 0.338 4.661 4.320 0.005 0.000 0.283 161 K C -0.528 175.871 176.600 -0.334 0.000 1.042 161 K CA -0.021 56.173 56.287 -0.156 0.000 0.958 161 K CB 0.783 33.016 32.500 -0.445 0.000 0.984 161 K HN 0.792 nan 8.250 nan 0.000 0.473 162 G N 2.887 111.207 108.800 -0.800 0.000 2.684 162 G HA2 0.577 4.540 3.960 0.005 0.000 0.290 162 G HA3 0.577 4.540 3.960 0.005 0.000 0.290 162 G C -1.689 172.593 174.900 -1.030 0.000 1.425 162 G CA -0.786 43.158 45.100 -1.928 0.000 0.822 162 G HN 0.474 nan 8.290 nan 0.000 0.482 163 I N 0.705 120.897 120.570 -0.631 0.000 2.498 163 I HA 0.501 4.674 4.170 0.005 0.000 0.290 163 I C 1.299 177.489 176.117 0.120 0.000 1.032 163 I CA -0.575 60.654 61.300 -0.118 0.000 1.073 163 I CB 1.993 39.928 38.000 -0.108 0.000 1.251 163 I HN 0.672 nan 8.210 nan 0.000 0.426 164 A N 5.184 128.119 122.820 0.193 0.000 2.042 164 A HA -0.205 4.118 4.320 0.005 0.000 0.222 164 A C 2.082 179.761 177.584 0.157 0.000 1.167 164 A CA 1.698 53.866 52.037 0.218 0.000 0.649 164 A CB -0.513 18.574 19.000 0.145 0.000 0.809 164 A HN 0.793 nan 8.150 nan 0.000 0.457 165 K N -1.052 119.404 120.400 0.093 0.000 2.211 165 K HA -0.181 4.142 4.320 0.005 0.000 0.204 165 K C 1.979 178.629 176.600 0.084 0.000 1.047 165 K CA 1.617 57.939 56.287 0.058 0.000 0.935 165 K CB -0.045 32.466 32.500 0.017 0.000 0.728 165 K HN 0.724 nan 8.250 nan 0.000 0.452 166 E N -0.996 119.291 120.200 0.144 0.000 2.201 166 E HA -0.034 4.319 4.350 0.005 0.000 0.193 166 E C -0.306 176.519 176.600 0.375 0.000 0.957 166 E CA 0.269 56.788 56.400 0.199 0.000 0.858 166 E CB 0.512 30.293 29.700 0.134 0.000 0.816 166 E HN 0.191 nan 8.360 nan 0.000 0.475 167 H N -2.309 116.995 119.070 0.391 0.000 3.085 167 H HA 0.377 4.936 4.556 0.005 0.000 0.356 167 H C -0.469 174.984 175.328 0.207 0.000 1.178 167 H CA 0.201 56.404 56.048 0.258 0.000 1.214 167 H CB 1.818 31.689 29.762 0.181 0.000 1.881 167 H HN -0.020 nan 8.280 nan 0.000 0.538 168 A N 4.113 126.892 122.820 -0.068 0.000 2.255 168 A HA -0.060 4.263 4.320 0.005 0.000 0.206 168 A C 1.834 179.496 177.584 0.130 0.000 1.193 168 A CA 0.889 52.955 52.037 0.048 0.000 0.794 168 A CB -0.575 18.400 19.000 -0.041 0.000 0.794 168 A HN 0.738 nan 8.150 nan 0.000 0.481 169 K N -1.685 118.868 120.400 0.255 0.000 2.288 169 K HA -0.094 4.229 4.320 0.005 0.000 0.201 169 K C 0.984 177.547 176.600 -0.061 0.000 1.048 169 K CA 0.618 56.910 56.287 0.008 0.000 0.956 169 K CB -0.097 32.266 32.500 -0.229 0.000 0.746 169 K HN 0.569 nan 8.250 nan 0.000 0.461 170 W N 2.543 123.903 121.300 0.099 0.000 3.278 170 W HA 0.292 4.954 4.660 0.003 0.000 0.308 170 W C 0.215 176.763 176.519 0.048 0.000 1.253 170 W CA -0.236 57.147 57.345 0.062 0.000 1.759 170 W CB 0.033 29.538 29.460 0.073 0.000 1.093 170 W HN 0.095 nan 8.180 nan 0.000 0.648 171 G N 2.613 111.546 108.800 0.222 0.000 2.354 171 G HA2 0.141 4.104 3.960 0.005 0.000 0.266 171 G HA3 0.141 4.104 3.960 0.005 0.000 0.266 171 G C -1.093 173.872 174.900 0.108 0.000 1.242 171 G CA -0.562 44.624 45.100 0.143 0.000 0.923 171 G HN -0.105 nan 8.290 nan 0.000 0.476 172 P HA -0.004 nan 4.420 nan 0.000 0.229 172 P C 1.778 179.116 177.300 0.062 0.000 1.160 172 P CA 0.882 64.027 63.100 0.074 0.000 0.777 172 P CB 0.309 32.051 31.700 0.069 0.000 0.814 173 A N 1.593 124.451 122.820 0.063 0.000 4.178 173 A HA -0.139 4.184 4.320 0.005 0.000 0.529 173 A C 1.282 178.895 177.584 0.049 0.000 1.387 173 A CA 2.847 54.917 52.037 0.055 0.000 1.686 173 A CB -1.977 17.054 19.000 0.053 0.000 1.284 173 A HN 0.801 nan 8.150 nan 0.000 0.597 174 A N -3.168 119.676 122.820 0.041 0.000 6.807 174 A HA 0.356 4.680 4.320 0.005 0.000 0.291 174 A C 0.935 178.541 177.584 0.036 0.000 2.085 174 A CA 1.303 53.361 52.037 0.035 0.000 0.945 174 A CB -1.723 17.297 19.000 0.034 0.000 1.037 174 A HN 2.727 nan 8.150 nan 0.000 0.429 175 A N -0.584 122.255 122.820 0.032 0.000 2.425 175 A HA 0.557 4.880 4.320 0.005 0.000 0.249 175 A C 0.243 177.851 177.584 0.041 0.000 1.084 175 A CA 0.599 52.656 52.037 0.033 0.000 0.781 175 A CB -0.214 18.803 19.000 0.028 0.000 1.019 175 A HN 1.257 nan 8.150 nan 0.000 0.490 176 I N 2.791 123.389 120.570 0.047 0.000 2.420 176 I HA 0.190 4.363 4.170 0.005 0.000 0.282 176 I C -0.054 176.116 176.117 0.088 0.000 1.019 176 I CA -0.274 61.064 61.300 0.064 0.000 1.130 176 I CB 1.206 39.251 38.000 0.075 0.000 1.262 176 I HN 0.749 nan 8.210 nan 0.000 0.454 177 E N 5.955 126.198 120.200 0.071 0.000 2.373 177 E HA 0.464 4.817 4.350 0.005 0.000 0.263 177 E C -1.156 175.552 176.600 0.181 0.000 1.073 177 E CA -0.303 56.153 56.400 0.094 0.000 0.894 177 E CB 1.796 31.516 29.700 0.033 0.000 1.008 177 E HN 0.399 nan 8.360 nan 0.000 0.420 178 F N 0.685 120.642 119.950 0.011 0.000 2.622 178 F HA 0.260 4.791 4.527 0.006 0.000 0.318 178 F C -1.435 174.425 175.800 0.099 0.000 1.135 178 F CA -0.367 57.669 58.000 0.060 0.000 1.015 178 F CB 1.915 40.958 39.000 0.070 0.000 1.275 178 F HN 0.572 nan 8.300 nan 0.000 0.457 179 E N 5.703 125.874 120.200 -0.048 0.000 2.481 179 E HA 0.263 4.616 4.350 0.005 0.000 0.301 179 E C -2.043 174.607 176.600 0.083 0.000 0.948 179 E CA -0.597 55.833 56.400 0.050 0.000 0.804 179 E CB 1.461 31.153 29.700 -0.012 0.000 1.265 179 E HN 0.619 nan 8.360 nan 0.000 0.406 180 Y N 1.401 121.655 120.300 -0.077 0.000 2.650 180 Y HA 0.621 5.174 4.550 0.005 0.000 0.331 180 Y C 0.133 175.984 175.900 -0.081 0.000 1.082 180 Y CA -0.827 57.168 58.100 -0.175 0.000 1.171 180 Y CB 0.856 39.016 38.460 -0.500 0.000 1.326 180 Y HN 0.524 nan 8.280 nan 0.000 0.513 181 D N 0.854 121.325 120.400 0.119 0.000 2.802 181 D HA -0.139 4.504 4.640 0.005 0.000 0.229 181 D C -2.077 174.222 176.300 -0.002 0.000 1.203 181 D CA 0.467 54.531 54.000 0.105 0.000 0.712 181 D CB -0.400 40.512 40.800 0.186 0.000 0.973 181 D HN 0.541 nan 8.370 nan 0.000 0.407 182 P HA -0.020 nan 4.420 nan 0.000 0.225 182 P C 0.197 177.373 177.300 -0.208 0.000 1.148 182 P CA 0.965 63.924 63.100 -0.236 0.000 0.779 182 P CB -0.002 31.423 31.700 -0.457 0.000 0.780 183 W N -1.213 120.085 121.300 -0.003 0.000 1.710 183 W HA 0.449 5.112 4.660 0.005 0.000 0.326 183 W C 0.074 176.606 176.519 0.021 0.000 0.801 183 W CA -1.252 56.110 57.345 0.028 0.000 2.715 183 W CB -1.934 27.546 29.460 0.032 0.000 1.934 183 W HN -0.185 nan 8.180 nan 0.000 0.609 184 N N 1.686 120.489 118.700 0.172 0.000 2.702 184 N HA -0.271 4.472 4.740 0.005 0.000 0.255 184 N C 0.996 176.576 175.510 0.117 0.000 0.983 184 N CA 0.925 54.009 53.050 0.056 0.000 0.768 184 N CB -0.370 38.055 38.487 -0.103 0.000 0.918 184 N HN 0.451 nan 8.380 nan 0.000 0.540 185 K N -0.633 119.882 120.400 0.191 0.000 2.504 185 K HA -0.049 4.274 4.320 0.005 0.000 0.195 185 K C 1.068 177.849 176.600 0.302 0.000 1.036 185 K CA 0.625 57.035 56.287 0.205 0.000 0.984 185 K CB 0.247 32.850 32.500 0.172 0.000 0.788 185 K HN 0.167 nan 8.250 nan 0.000 0.488 186 L N 0.414 121.806 121.223 0.281 0.000 2.590 186 L HA 0.095 4.438 4.340 0.005 0.000 0.227 186 L C 0.026 176.954 176.870 0.097 0.000 1.099 186 L CA 0.607 55.646 54.840 0.331 0.000 0.872 186 L CB -0.134 42.212 42.059 0.478 0.000 1.088 186 L HN 0.019 nan 8.230 nan 0.000 0.479 187 K N -0.159 120.230 120.400 -0.020 0.000 3.257 187 K HA -0.262 4.061 4.320 0.005 0.000 0.270 187 K C 0.642 177.139 176.600 -0.172 0.000 0.984 187 K CA 0.339 56.511 56.287 -0.191 0.000 0.739 187 K CB -1.680 30.589 32.500 -0.384 0.000 1.351 187 K HN 0.371 nan 8.250 nan 0.000 0.463 188 H N -0.135 118.898 119.070 -0.062 0.000 2.470 188 H HA -0.003 4.557 4.556 0.005 0.000 0.289 188 H C 0.992 176.258 175.328 -0.103 0.000 1.033 188 H CA 1.547 57.586 56.048 -0.016 0.000 1.331 188 H CB 0.604 30.414 29.762 0.080 0.000 1.414 188 H HN 0.452 nan 8.280 nan 0.000 0.545 189 T N -0.332 114.142 114.554 -0.132 0.000 2.949 189 T HA 0.298 4.651 4.350 0.005 0.000 0.287 189 T C -0.514 173.975 174.700 -0.351 0.000 1.034 189 T CA -0.955 60.986 62.100 -0.264 0.000 1.018 189 T CB 2.604 71.171 68.868 -0.502 0.000 1.135 189 T HN 0.018 nan 8.240 nan 0.000 0.532 190 D N -0.014 120.211 120.400 -0.293 0.000 2.620 190 D HA 0.280 4.924 4.640 0.005 0.000 0.252 190 D C -1.348 174.882 176.300 -0.118 0.000 1.207 190 D CA -0.584 53.276 54.000 -0.234 0.000 0.884 190 D CB 0.615 41.361 40.800 -0.090 0.000 1.262 190 D HN 0.316 nan 8.370 nan 0.000 0.552 191 Y N 1.761 122.015 120.300 -0.077 0.000 2.336 191 Y HA 0.260 4.813 4.550 0.005 0.000 0.331 191 Y C 0.313 176.394 175.900 0.303 0.000 1.211 191 Y CA -0.680 57.367 58.100 -0.089 0.000 1.346 191 Y CB 0.635 38.895 38.460 -0.333 0.000 1.271 191 Y HN 0.405 nan 8.280 nan 0.000 0.538 192 W N 6.520 128.144 121.300 0.541 0.000 2.351 192 W HA 0.493 5.157 4.660 0.006 0.000 0.311 192 W C -1.386 175.546 176.519 0.688 0.000 1.168 192 W CA -0.825 56.834 57.345 0.524 0.000 1.200 192 W CB 0.408 30.112 29.460 0.407 0.000 1.221 192 W HN 0.473 nan 8.180 nan 0.000 0.519 193 Y N 2.104 122.360 120.300 -0.075 0.000 2.609 193 Y HA 0.510 5.063 4.550 0.005 0.000 0.342 193 Y C 0.318 175.844 175.900 -0.622 0.000 1.058 193 Y CA -1.190 56.828 58.100 -0.137 0.000 1.055 193 Y CB 1.649 40.132 38.460 0.039 0.000 1.292 193 Y HN 0.491 nan 8.280 nan 0.000 0.476 194 E N 0.128 120.115 120.200 -0.356 0.000 2.206 194 E HA 0.042 4.395 4.350 0.005 0.000 0.195 194 E C 0.643 177.118 176.600 -0.209 0.000 0.935 194 E CA 0.783 56.935 56.400 -0.414 0.000 0.875 194 E CB 0.458 30.049 29.700 -0.181 0.000 0.841 194 E HN 0.857 nan 8.360 nan 0.000 0.477 195 Q N -0.848 118.979 119.800 0.045 0.000 2.427 195 Q HA 0.106 4.449 4.340 0.005 0.000 0.249 195 Q C -0.823 175.341 176.000 0.272 0.000 0.783 195 Q CA 0.121 56.006 55.803 0.137 0.000 0.978 195 Q CB 1.474 30.247 28.738 0.058 0.000 1.273 195 Q HN -0.104 nan 8.270 nan 0.000 0.524 196 D N -0.779 119.767 120.400 0.244 0.000 2.479 196 D HA 0.293 4.936 4.640 0.005 0.000 0.246 196 D C 0.059 176.452 176.300 0.155 0.000 1.336 196 D CA -0.068 54.019 54.000 0.145 0.000 0.967 196 D CB 1.447 42.299 40.800 0.086 0.000 1.275 196 D HN -0.087 nan 8.370 nan 0.000 0.577 197 S N 2.357 118.070 115.700 0.023 0.000 2.414 197 S HA -0.300 4.174 4.470 0.005 0.000 0.238 197 S C 1.982 176.688 174.600 0.178 0.000 1.055 197 S CA 2.134 60.401 58.200 0.111 0.000 1.174 197 S CB -0.198 62.968 63.200 -0.057 0.000 1.087 197 S HN 0.674 nan 8.310 nan 0.000 0.428 198 A N 0.415 123.292 122.820 0.096 0.000 1.940 198 A HA -0.129 4.194 4.320 0.005 0.000 0.219 198 A C 2.072 179.719 177.584 0.104 0.000 1.176 198 A CA 1.947 54.046 52.037 0.104 0.000 0.631 198 A CB -0.482 18.571 19.000 0.089 0.000 0.814 198 A HN 0.562 nan 8.150 nan 0.000 0.446 199 K N -0.839 119.615 120.400 0.089 0.000 2.305 199 K HA -0.033 4.290 4.320 0.005 0.000 0.199 199 K C 1.662 178.291 176.600 0.048 0.000 1.047 199 K CA 1.125 57.450 56.287 0.063 0.000 0.976 199 K CB 0.024 32.555 32.500 0.051 0.000 0.765 199 K HN 0.605 nan 8.250 nan 0.000 0.474 200 E N -1.053 119.188 120.200 0.067 0.000 2.216 200 E HA -0.024 4.329 4.350 0.005 0.000 0.192 200 E C -0.472 176.027 176.600 -0.168 0.000 0.973 200 E CA 0.192 56.579 56.400 -0.021 0.000 0.851 200 E CB 0.193 29.903 29.700 0.017 0.000 0.804 200 E HN 0.146 nan 8.360 nan 0.000 0.477 201 W N 2.164 123.416 121.300 -0.080 0.000 2.316 201 W HA 0.262 4.925 4.660 0.005 0.000 0.321 201 W C -2.084 174.355 176.519 -0.132 0.000 1.203 201 W CA -1.868 55.377 57.345 -0.167 0.000 1.214 201 W CB 0.524 29.737 29.460 -0.412 0.000 1.169 201 W HN -0.078 nan 8.180 nan 0.000 0.561 202 P HA 0.191 nan 4.420 nan 0.000 0.296 202 P C -1.231 176.077 177.300 0.013 0.000 1.301 202 P CA -0.949 62.170 63.100 0.030 0.000 0.862 202 P CB 1.150 32.844 31.700 -0.009 0.000 1.046 203 Q N 1.170 120.948 119.800 -0.036 0.000 2.283 203 Q HA 0.183 4.526 4.340 0.005 0.000 0.301 203 Q C 0.379 176.285 176.000 -0.157 0.000 1.063 203 Q CA 0.284 56.007 55.803 -0.134 0.000 0.952 203 Q CB 0.248 28.906 28.738 -0.133 0.000 1.166 203 Q HN 0.565 nan 8.270 nan 0.000 0.381 204 S N 2.745 118.307 115.700 -0.230 0.000 2.592 204 S HA 0.099 4.572 4.470 0.005 0.000 0.271 204 S C 0.887 175.351 174.600 -0.226 0.000 1.326 204 S CA -0.458 57.620 58.200 -0.205 0.000 1.024 204 S CB 1.373 64.436 63.200 -0.227 0.000 0.921 204 S HN 0.850 nan 8.310 nan 0.000 0.527 205 K N 1.852 122.155 120.400 -0.161 0.000 2.173 205 K HA -0.169 4.154 4.320 0.005 0.000 0.207 205 K C 0.524 177.040 176.600 -0.141 0.000 1.046 205 K CA 1.811 58.029 56.287 -0.113 0.000 0.929 205 K CB -0.397 32.062 32.500 -0.068 0.000 0.720 205 K HN 0.683 nan 8.250 nan 0.000 0.453 206 N N 0.179 118.686 118.700 -0.322 0.000 2.471 206 N HA -0.027 4.717 4.740 0.005 0.000 0.205 206 N C 0.306 175.581 175.510 -0.391 0.000 1.251 206 N CA 0.263 52.998 53.050 -0.525 0.000 0.843 206 N CB -0.312 37.515 38.487 -1.100 0.000 1.044 206 N HN 0.212 nan 8.380 nan 0.000 0.461 207 C N -0.127 118.978 119.300 -0.324 0.000 2.673 207 C HA 0.126 4.590 4.460 0.005 0.000 0.264 207 C C 1.943 176.925 174.990 -0.013 0.000 1.304 207 C CA -0.203 58.538 59.018 -0.461 0.000 1.727 207 C CB -0.472 26.704 27.740 -0.939 0.000 1.932 207 C HN 0.482 nan 8.230 nan 0.000 0.563 208 E N -0.412 119.839 120.200 0.084 0.000 2.418 208 E HA -0.119 4.234 4.350 0.005 0.000 0.197 208 E C 0.771 177.371 176.600 -0.000 0.000 1.026 208 E CA 1.104 57.526 56.400 0.037 0.000 0.862 208 E CB 0.034 29.665 29.700 -0.116 0.000 0.799 208 E HN 0.753 nan 8.360 nan 0.000 0.518 209 Y N 0.376 120.708 120.300 0.053 0.000 2.458 209 Y HA 0.278 4.832 4.550 0.006 0.000 0.254 209 Y C 0.527 176.539 175.900 0.186 0.000 1.120 209 Y CA 0.006 58.181 58.100 0.125 0.000 1.282 209 Y CB 0.689 39.262 38.460 0.188 0.000 1.109 209 Y HN -0.144 nan 8.280 nan 0.000 0.526 210 E N 0.050 120.478 120.200 0.379 0.000 2.277 210 E HA 0.201 4.554 4.350 0.005 0.000 0.266 210 E C -1.233 175.607 176.600 0.399 0.000 0.901 210 E CA -0.917 55.722 56.400 0.398 0.000 0.782 210 E CB 1.481 31.463 29.700 0.471 0.000 1.228 210 E HN -0.038 nan 8.360 nan 0.000 0.424 211 D N 2.741 123.249 120.400 0.178 0.000 2.350 211 D HA 0.188 4.831 4.640 0.005 0.000 0.249 211 D C -2.206 173.907 176.300 -0.312 0.000 1.119 211 D CA -1.370 52.623 54.000 -0.011 0.000 0.886 211 D CB 0.846 41.627 40.800 -0.033 0.000 1.195 211 D HN 0.059 nan 8.370 nan 0.000 0.437 212 P HA 0.152 nan 4.420 nan 0.000 0.272 212 P C -1.917 175.034 177.300 -0.583 0.000 1.240 212 P CA -0.960 61.439 63.100 -1.168 0.000 0.791 212 P CB 0.149 31.244 31.700 -1.009 0.000 0.978 213 P HA 0.073 nan 4.420 nan 0.000 0.239 213 P C -0.923 176.289 177.300 -0.147 0.000 1.188 213 P CA 0.138 63.099 63.100 -0.231 0.000 0.794 213 P CB -0.309 31.307 31.700 -0.141 0.000 0.937 214 N N 0.777 119.385 118.700 -0.154 0.000 2.695 214 N HA -0.131 4.612 4.740 0.005 0.000 0.281 214 N C 0.628 176.104 175.510 -0.057 0.000 1.648 214 N CA 0.358 53.351 53.050 -0.095 0.000 1.250 214 N CB -0.667 37.773 38.487 -0.078 0.000 0.876 214 N HN 0.185 nan 8.380 nan 0.000 0.473 215 E N 0.623 120.796 120.200 -0.046 0.000 2.200 215 E HA -0.304 4.049 4.350 0.005 0.000 0.211 215 E C 1.911 178.501 176.600 -0.017 0.000 1.048 215 E CA 1.985 58.370 56.400 -0.026 0.000 0.851 215 E CB -0.625 29.062 29.700 -0.022 0.000 0.747 215 E HN 0.751 nan 8.360 nan 0.000 0.462 216 G N 0.217 109.005 108.800 -0.021 0.000 2.653 216 G HA2 -0.144 3.820 3.960 0.005 0.000 0.212 216 G HA3 -0.144 3.820 3.960 0.005 0.000 0.212 216 G C 0.011 174.905 174.900 -0.009 0.000 1.138 216 G CA 0.557 45.649 45.100 -0.015 0.000 0.782 216 G HN 0.166 nan 8.290 nan 0.000 0.535 217 D N 0.113 120.508 120.400 -0.007 0.000 2.217 217 D HA 0.470 5.114 4.640 0.005 0.000 0.248 217 D C -2.024 174.295 176.300 0.032 0.000 1.008 217 D CA -0.988 53.014 54.000 0.003 0.000 0.914 217 D CB 2.178 42.972 40.800 -0.010 0.000 1.182 217 D HN 0.010 nan 8.370 nan 0.000 0.451 218 P HA 0.359 nan 4.420 nan 0.000 0.287 218 P C -0.789 176.597 177.300 0.144 0.000 1.292 218 P CA -0.728 62.431 63.100 0.099 0.000 0.879 218 P CB 0.783 32.537 31.700 0.089 0.000 1.214 219 F N 1.297 121.280 119.950 0.054 0.000 2.504 219 F HA 0.170 4.700 4.527 0.005 0.000 0.369 219 F C 0.363 176.223 175.800 0.100 0.000 1.082 219 F CA -0.613 57.424 58.000 0.062 0.000 1.216 219 F CB -0.047 38.989 39.000 0.060 0.000 1.108 219 F HN 0.126 nan 8.300 nan 0.000 0.554 220 D N 6.125 126.209 120.400 -0.527 0.000 2.383 220 D HA -0.029 4.614 4.640 0.005 0.000 0.245 220 D C 0.439 176.092 176.300 -1.078 0.000 1.263 220 D CA -0.025 53.581 54.000 -0.657 0.000 0.936 220 D CB -0.160 40.434 40.800 -0.344 0.000 1.053 220 D HN 0.588 nan 8.370 nan 0.000 0.507 221 Y N 2.050 121.836 120.300 -0.857 0.000 2.523 221 Y HA 0.233 4.786 4.550 0.005 0.000 0.279 221 Y C 1.738 177.467 175.900 -0.286 0.000 1.139 221 Y CA -0.106 57.591 58.100 -0.670 0.000 1.296 221 Y CB -0.007 38.239 38.460 -0.357 0.000 1.045 221 Y HN 0.049 nan 8.280 nan 0.000 0.538 222 K N 1.934 122.003 120.400 -0.551 0.000 2.228 222 K HA 0.270 4.593 4.320 0.005 0.000 0.202 222 K C 0.984 177.489 176.600 -0.157 0.000 1.051 222 K CA 0.578 56.691 56.287 -0.290 0.000 0.960 222 K CB -0.571 31.722 32.500 -0.344 0.000 0.743 222 K HN 0.375 nan 8.250 nan 0.000 0.458 223 A N 1.556 124.266 122.820 -0.183 0.000 2.624 223 A HA -0.054 4.269 4.320 0.005 0.000 0.231 223 A C -0.185 177.403 177.584 0.006 0.000 1.034 223 A CA 0.650 52.642 52.037 -0.075 0.000 0.754 223 A CB 0.033 19.001 19.000 -0.053 0.000 0.953 223 A HN 0.284 nan 8.150 nan 0.000 0.509 224 Q N -0.110 119.708 119.800 0.030 0.000 2.458 224 Q HA 0.583 4.926 4.340 0.005 0.000 0.282 224 Q C -0.275 175.757 176.000 0.053 0.000 1.106 224 Q CA -0.507 55.336 55.803 0.067 0.000 0.814 224 Q CB 2.130 30.896 28.738 0.046 0.000 1.425 224 Q HN 0.979 nan 8.270 nan 0.000 0.437 225 A N 1.871 124.704 122.820 0.023 0.000 2.476 225 A HA 0.252 4.575 4.320 0.005 0.000 0.275 225 A C -0.465 177.042 177.584 -0.129 0.000 1.133 225 A CA 0.268 52.201 52.037 -0.173 0.000 0.797 225 A CB -0.331 18.371 19.000 -0.496 0.000 1.081 225 A HN 0.552 nan 8.150 nan 0.000 0.510 226 D N 0.265 120.564 120.400 -0.168 0.000 2.616 226 D HA 0.653 5.296 4.640 0.005 0.000 0.260 226 D C -0.257 175.825 176.300 -0.362 0.000 1.158 226 D CA 0.390 54.338 54.000 -0.087 0.000 1.085 226 D CB 0.764 41.556 40.800 -0.013 0.000 1.222 226 D HN 0.577 nan 8.370 nan 0.000 0.626 227 T N 0.395 114.874 114.554 -0.126 0.000 1.137 227 T HA -0.191 4.163 4.350 0.005 0.000 0.704 227 T C -1.038 173.334 174.700 -0.547 0.000 0.977 227 T CA 0.489 62.440 62.100 -0.248 0.000 3.728 227 T CB -1.319 67.423 68.868 -0.209 0.000 2.113 227 T HN 0.204 nan 8.240 nan 0.000 0.377 228 F N 2.468 122.177 119.950 -0.401 0.000 2.499 228 F HA 0.473 5.004 4.527 0.006 0.000 0.333 228 F C 0.097 175.563 175.800 -0.558 0.000 1.138 228 F CA -1.396 56.344 58.000 -0.433 0.000 0.945 228 F CB 1.199 39.913 39.000 -0.476 0.000 1.181 228 F HN 0.438 nan 8.300 nan 0.000 0.435 229 Y N 4.317 124.489 120.300 -0.213 0.000 2.627 229 Y HA 0.386 4.939 4.550 0.005 0.000 0.347 229 Y C 0.481 176.182 175.900 -0.331 0.000 1.099 229 Y CA -0.388 57.551 58.100 -0.269 0.000 1.408 229 Y CB -0.009 38.291 38.460 -0.268 0.000 1.247 229 Y HN 0.450 nan 8.280 nan 0.000 0.506 230 M N 1.888 121.250 119.600 -0.396 0.000 2.679 230 M HA 0.408 4.891 4.480 0.005 0.000 0.287 230 M C -0.467 175.549 176.300 -0.472 0.000 1.202 230 M CA -0.860 54.169 55.300 -0.452 0.000 0.911 230 M CB 1.924 34.116 32.600 -0.679 0.000 1.556 230 M HN 0.601 nan 8.290 nan 0.000 0.511 231 N N -0.298 118.214 118.700 -0.313 0.000 2.777 231 N HA 0.354 5.097 4.740 0.005 0.000 0.260 231 N C -2.363 173.128 175.510 -0.030 0.000 1.113 231 N CA -0.401 52.554 53.050 -0.157 0.000 0.996 231 N CB 1.375 39.822 38.487 -0.068 0.000 1.584 231 N HN 0.375 nan 8.380 nan 0.000 0.573 232 V N 2.397 122.347 119.914 0.060 0.000 2.394 232 V HA 0.406 4.529 4.120 0.005 0.000 0.282 232 V C 0.062 176.209 176.094 0.088 0.000 1.031 232 V CA -0.474 61.888 62.300 0.104 0.000 0.881 232 V CB 1.378 33.312 31.823 0.185 0.000 0.982 232 V HN 0.666 nan 8.190 nan 0.000 0.451 233 E N 2.893 123.133 120.200 0.067 0.000 2.166 233 E HA 0.538 4.892 4.350 0.005 0.000 0.275 233 E C -0.357 176.276 176.600 0.055 0.000 0.941 233 E CA -0.324 56.109 56.400 0.055 0.000 0.784 233 E CB 1.567 31.292 29.700 0.042 0.000 1.115 233 E HN 0.812 nan 8.360 nan 0.000 0.399 234 S N 2.011 117.741 115.700 0.051 0.000 2.638 234 S HA 0.293 4.766 4.470 0.005 0.000 0.298 234 S C 0.594 175.217 174.600 0.038 0.000 1.111 234 S CA -0.761 57.468 58.200 0.047 0.000 1.027 234 S CB 1.698 64.926 63.200 0.047 0.000 1.064 234 S HN 0.317 nan 8.310 nan 0.000 0.525 235 V N 0.982 120.918 119.914 0.037 0.000 3.471 235 V HA 0.443 4.567 4.120 0.005 0.000 0.258 235 V C 1.858 177.967 176.094 0.026 0.000 1.192 235 V CA 0.566 62.883 62.300 0.029 0.000 1.116 235 V CB -0.798 31.041 31.823 0.028 0.000 0.792 235 V HN 1.328 nan 8.190 nan 0.000 0.459 236 G N 0.712 109.530 108.800 0.030 0.000 2.545 236 G HA2 -0.252 3.711 3.960 0.005 0.000 0.195 236 G HA3 -0.252 3.711 3.960 0.005 0.000 0.195 236 G C 1.063 175.981 174.900 0.030 0.000 1.009 236 G CA 0.460 45.577 45.100 0.028 0.000 0.703 236 G HN 0.603 nan 8.290 nan 0.000 0.479 237 S N -0.206 115.514 115.700 0.033 0.000 2.537 237 S HA 0.436 4.909 4.470 0.005 0.000 0.240 237 S C 0.740 175.360 174.600 0.034 0.000 0.981 237 S CA 1.052 59.273 58.200 0.035 0.000 0.948 237 S CB 0.302 63.529 63.200 0.044 0.000 0.759 237 S HN 0.722 nan 8.310 nan 0.000 0.531 238 I N 0.990 121.580 120.570 0.033 0.000 2.787 238 I HA 0.372 4.546 4.170 0.005 0.000 0.294 238 I C -3.019 173.115 176.117 0.029 0.000 1.365 238 I CA -2.549 58.768 61.300 0.029 0.000 1.029 238 I CB 2.772 40.791 38.000 0.032 0.000 1.313 238 I HN -0.112 nan 8.210 nan 0.000 0.431 239 P HA 0.172 nan 4.420 nan 0.000 0.281 239 P C 0.968 178.285 177.300 0.029 0.000 1.249 239 P CA -0.510 62.605 63.100 0.025 0.000 0.810 239 P CB 0.856 32.568 31.700 0.020 0.000 1.008 240 V N 0.665 120.600 119.914 0.036 0.000 2.236 240 V HA -0.374 3.749 4.120 0.005 0.000 0.255 240 V C 1.980 178.098 176.094 0.039 0.000 1.068 240 V CA 2.596 64.925 62.300 0.048 0.000 1.044 240 V CB -1.930 29.929 31.823 0.059 0.000 0.653 240 V HN 0.625 nan 8.190 nan 0.000 0.448 241 D N 0.033 120.446 120.400 0.021 0.000 2.157 241 D HA -0.319 4.324 4.640 0.005 0.000 0.191 241 D C 1.985 178.281 176.300 -0.006 0.000 1.004 241 D CA 2.286 56.283 54.000 -0.004 0.000 0.854 241 D CB -0.697 40.096 40.800 -0.013 0.000 0.936 241 D HN 0.519 nan 8.370 nan 0.000 0.446 242 Q N 0.327 120.129 119.800 0.004 0.000 2.124 242 Q HA -0.041 4.302 4.340 0.005 0.000 0.202 242 Q C 2.717 178.724 176.000 0.012 0.000 0.977 242 Q CA 0.571 56.377 55.803 0.004 0.000 0.850 242 Q CB -0.730 28.012 28.738 0.007 0.000 0.901 242 Q HN 0.380 nan 8.270 nan 0.000 0.429 243 V N 0.903 120.834 119.914 0.027 0.000 2.231 243 V HA -0.250 3.873 4.120 0.005 0.000 0.248 243 V C 2.491 178.608 176.094 0.039 0.000 1.054 243 V CA 2.102 64.427 62.300 0.041 0.000 1.015 243 V CB -1.226 30.634 31.823 0.061 0.000 0.638 243 V HN 0.380 nan 8.190 nan 0.000 0.444 244 V N -1.056 118.881 119.914 0.038 0.000 2.515 244 V HA -0.120 4.003 4.120 0.005 0.000 0.250 244 V C 2.124 178.209 176.094 -0.016 0.000 1.058 244 V CA 2.116 64.430 62.300 0.024 0.000 1.064 244 V CB -0.322 31.500 31.823 -0.002 0.000 0.675 244 V HN 0.296 nan 8.190 nan 0.000 0.461 245 V N 0.672 120.570 119.914 -0.026 0.000 2.346 245 V HA -0.061 4.062 4.120 0.005 0.000 0.244 245 V C 2.842 178.927 176.094 -0.015 0.000 1.037 245 V CA 2.251 64.532 62.300 -0.032 0.000 1.029 245 V CB -0.886 30.915 31.823 -0.037 0.000 0.663 245 V HN 0.432 nan 8.190 nan 0.000 0.454 246 R N 0.795 121.292 120.500 -0.005 0.000 2.189 246 R HA -0.006 4.337 4.340 0.005 0.000 0.223 246 R C 2.302 178.605 176.300 0.005 0.000 1.092 246 R CA 1.120 57.220 56.100 -0.001 0.000 0.989 246 R CB -0.872 29.430 30.300 0.003 0.000 0.876 246 R HN 0.577 nan 8.270 nan 0.000 0.457 247 G N 0.735 109.542 108.800 0.011 0.000 2.414 247 G HA2 -0.218 3.745 3.960 0.005 0.000 0.215 247 G HA3 -0.218 3.745 3.960 0.005 0.000 0.215 247 G C 1.367 176.272 174.900 0.008 0.000 1.188 247 G CA 0.722 45.833 45.100 0.018 0.000 0.783 247 G HN 0.206 nan 8.290 nan 0.000 0.537 248 I N 0.649 121.219 120.570 -0.001 0.000 2.315 248 I HA -0.104 4.069 4.170 0.005 0.000 0.248 248 I C 2.313 178.423 176.117 -0.011 0.000 1.117 248 I CA 1.014 62.308 61.300 -0.010 0.000 1.404 248 I CB -0.194 37.792 38.000 -0.024 0.000 1.071 248 I HN 0.042 nan 8.210 nan 0.000 0.419 249 D N 0.589 120.982 120.400 -0.011 0.000 2.149 249 D HA -0.151 4.492 4.640 0.005 0.000 0.198 249 D C 2.135 178.431 176.300 -0.006 0.000 0.990 249 D CA 1.681 55.675 54.000 -0.010 0.000 0.839 249 D CB 0.104 40.898 40.800 -0.010 0.000 0.948 249 D HN 0.317 nan 8.370 nan 0.000 0.460 250 T N 0.765 115.317 114.554 -0.003 0.000 2.937 250 T HA -0.064 4.290 4.350 0.005 0.000 0.260 250 T C 1.817 176.516 174.700 -0.002 0.000 1.051 250 T CA 0.017 62.117 62.100 -0.000 0.000 1.141 250 T CB -0.020 68.850 68.868 0.005 0.000 0.879 250 T HN 0.023 nan 8.240 nan 0.000 0.459 251 L N 1.599 122.820 121.223 -0.004 0.000 2.017 251 L HA -0.018 4.325 4.340 0.005 0.000 0.208 251 L C 2.468 179.333 176.870 -0.008 0.000 1.073 251 L CA 1.825 56.661 54.840 -0.006 0.000 0.745 251 L CB -0.956 41.099 42.059 -0.007 0.000 0.894 251 L HN 0.196 nan 8.230 nan 0.000 0.432 252 Q N -0.805 118.989 119.800 -0.009 0.000 2.135 252 Q HA -0.298 4.045 4.340 0.005 0.000 0.204 252 Q C 2.252 178.248 176.000 -0.008 0.000 0.981 252 Q CA 2.016 57.813 55.803 -0.009 0.000 0.856 252 Q CB 0.037 28.768 28.738 -0.011 0.000 0.902 252 Q HN 0.411 nan 8.270 nan 0.000 0.425 253 K N 0.747 121.143 120.400 -0.006 0.000 2.057 253 K HA -0.167 4.156 4.320 0.005 0.000 0.206 253 K C 1.788 178.385 176.600 -0.005 0.000 1.050 253 K CA 1.709 57.993 56.287 -0.004 0.000 0.935 253 K CB 0.095 32.594 32.500 -0.002 0.000 0.715 253 K HN 0.137 nan 8.250 nan 0.000 0.439 254 K N -1.006 119.390 120.400 -0.006 0.000 2.393 254 K HA 0.089 4.412 4.320 0.005 0.000 0.193 254 K C 1.281 177.875 176.600 -0.009 0.000 1.026 254 K CA 0.406 56.688 56.287 -0.009 0.000 1.064 254 K CB 0.489 32.983 32.500 -0.010 0.000 0.833 254 K HN -0.131 nan 8.250 nan 0.000 0.521 255 V N 1.471 121.379 119.914 -0.009 0.000 2.488 255 V HA -0.121 4.002 4.120 0.005 0.000 0.246 255 V C 2.584 178.674 176.094 -0.008 0.000 1.046 255 V CA 1.768 64.063 62.300 -0.009 0.000 1.053 255 V CB -0.358 31.459 31.823 -0.009 0.000 0.679 255 V HN 0.526 nan 8.190 nan 0.000 0.458 256 A N 1.066 123.882 122.820 -0.007 0.000 1.883 256 A HA -0.246 4.077 4.320 0.005 0.000 0.217 256 A C 2.550 180.131 177.584 -0.006 0.000 1.186 256 A CA 2.454 54.487 52.037 -0.006 0.000 0.624 256 A CB -0.878 18.119 19.000 -0.005 0.000 0.822 256 A HN 0.692 nan 8.150 nan 0.000 0.444 257 S N -0.614 115.082 115.700 -0.007 0.000 2.442 257 S HA -0.112 4.361 4.470 0.005 0.000 0.236 257 S C 1.689 176.284 174.600 -0.008 0.000 1.007 257 S CA 1.432 59.628 58.200 -0.007 0.000 0.965 257 S CB -0.539 62.656 63.200 -0.010 0.000 0.773 257 S HN 0.305 nan 8.310 nan 0.000 0.504 258 I N 0.735 121.300 120.570 -0.008 0.000 2.233 258 I HA 0.018 4.191 4.170 0.005 0.000 0.243 258 I C 2.284 178.397 176.117 -0.006 0.000 1.093 258 I CA 0.617 61.913 61.300 -0.007 0.000 1.380 258 I CB -0.473 37.523 38.000 -0.008 0.000 1.067 258 I HN 0.253 nan 8.210 nan 0.000 0.413 259 L N -0.170 121.050 121.223 -0.005 0.000 2.012 259 L HA -0.208 4.135 4.340 0.005 0.000 0.210 259 L C 2.290 179.157 176.870 -0.004 0.000 1.073 259 L CA 1.756 56.594 54.840 -0.004 0.000 0.748 259 L CB -1.026 41.030 42.059 -0.004 0.000 0.891 259 L HN 0.248 nan 8.230 nan 0.000 0.431 260 L N -0.109 121.112 121.223 -0.004 0.000 1.989 260 L HA -0.142 4.201 4.340 0.005 0.000 0.211 260 L C 2.483 179.352 176.870 -0.003 0.000 1.071 260 L CA 2.361 57.199 54.840 -0.003 0.000 0.749 260 L CB -1.465 40.592 42.059 -0.003 0.000 0.890 260 L HN 0.239 nan 8.230 nan 0.000 0.431 261 A N -0.486 122.332 122.820 -0.004 0.000 2.024 261 A HA -0.178 4.145 4.320 0.005 0.000 0.220 261 A C 2.308 179.889 177.584 -0.004 0.000 1.164 261 A CA 1.926 53.960 52.037 -0.005 0.000 0.643 261 A CB -0.946 18.050 19.000 -0.007 0.000 0.806 261 A HN 0.584 nan 8.150 nan 0.000 0.451 262 L N -0.571 120.650 121.223 -0.003 0.000 2.042 262 L HA -0.203 4.140 4.340 0.005 0.000 0.210 262 L C 2.846 179.715 176.870 -0.002 0.000 1.076 262 L CA 1.911 56.749 54.840 -0.003 0.000 0.749 262 L CB -1.109 40.949 42.059 -0.002 0.000 0.893 262 L HN 0.442 nan 8.230 nan 0.000 0.432 263 T N -1.094 113.459 114.554 -0.002 0.000 2.674 263 T HA -0.231 4.122 4.350 0.005 0.000 0.265 263 T C 1.809 176.509 174.700 -0.001 0.000 1.039 263 T CA 1.368 63.468 62.100 -0.001 0.000 1.150 263 T CB -0.366 68.501 68.868 -0.001 0.000 0.864 263 T HN 0.366 nan 8.240 nan 0.000 0.427 264 Q N 0.800 120.599 119.800 -0.001 0.000 2.045 264 Q HA -0.105 4.238 4.340 0.005 0.000 0.206 264 Q C 2.352 178.352 176.000 -0.001 0.000 0.991 264 Q CA 1.728 57.531 55.803 -0.001 0.000 0.851 264 Q CB -0.388 28.349 28.738 -0.001 0.000 0.911 264 Q HN 0.468 nan 8.270 nan 0.000 0.418 265 M N 0.875 120.475 119.600 -0.001 0.000 2.319 265 M HA -0.082 4.401 4.480 0.005 0.000 0.265 265 M C 0.148 176.448 176.300 -0.001 0.000 1.068 265 M CA 0.860 56.159 55.300 -0.001 0.000 1.118 265 M CB 0.195 32.794 32.600 -0.002 0.000 1.395 265 M HN -0.003 nan 8.290 nan 0.000 0.435 266 D N 1.639 122.038 120.400 -0.001 0.000 2.736 266 D HA -0.040 4.604 4.640 0.005 0.000 0.228 266 D C 0.392 176.692 176.300 -0.000 0.000 1.077 266 D CA 0.315 54.314 54.000 -0.000 0.000 1.096 266 D CB 0.313 41.112 40.800 -0.001 0.000 1.138 266 D HN 0.446 nan 8.370 nan 0.000 0.461 267 Q N 0.904 120.704 119.800 -0.000 0.000 2.418 267 Q HA 0.302 4.645 4.340 0.005 0.000 0.176 267 Q C -0.295 175.706 176.000 0.000 0.000 0.747 267 Q CA 0.444 56.247 55.803 0.000 0.000 0.776 267 Q CB 0.615 29.353 28.738 0.000 0.000 1.118 267 Q HN 0.196 nan 8.270 nan 0.000 0.570 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.643 4.640 0.005 0.000 0.175 268 D CA 0.000 54.000 54.000 0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683