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 1xxj_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 V N 3.938 123.821 119.914 -0.050 0.000 2.382 3 V HA -0.011 4.106 4.120 -0.004 0.000 0.250 3 V C 1.556 177.609 176.094 -0.069 0.000 1.069 3 V CA 0.749 62.991 62.300 -0.097 0.000 1.130 3 V CB -0.607 31.144 31.823 -0.120 0.000 1.165 3 V HN 0.914 nan 8.190 nan 0.000 0.483 4 K N 2.921 123.281 120.400 -0.068 0.000 2.097 4 K HA 0.085 4.403 4.320 -0.004 0.000 0.206 4 K C 0.765 177.339 176.600 -0.044 0.000 1.049 4 K CA 1.455 57.715 56.287 -0.045 0.000 0.933 4 K CB 0.182 32.658 32.500 -0.040 0.000 0.717 4 K HN 0.744 nan 8.250 nan 0.000 0.442 5 A N -0.101 122.675 122.820 -0.072 0.000 2.604 5 A HA 0.721 5.038 4.320 -0.004 0.000 0.295 5 A C -1.808 175.712 177.584 -0.106 0.000 1.067 5 A CA -0.462 51.540 52.037 -0.059 0.000 0.683 5 A CB 1.913 20.888 19.000 -0.042 0.000 1.281 5 A HN 0.095 nan 8.150 nan 0.000 0.407 6 A N 0.900 123.692 122.820 -0.046 0.000 2.547 6 A HA 0.897 5.215 4.320 -0.004 0.000 0.297 6 A C -0.754 176.893 177.584 0.105 0.000 1.056 6 A CA -0.581 51.444 52.037 -0.020 0.000 0.688 6 A CB 1.392 20.362 19.000 -0.050 0.000 1.282 6 A HN 0.986 nan 8.150 nan 0.000 0.400 7 R N -0.078 120.509 120.500 0.143 0.000 2.707 7 R HA 0.703 5.040 4.340 -0.004 0.000 0.272 7 R C -1.739 174.677 176.300 0.194 0.000 1.011 7 R CA -0.676 55.493 56.100 0.115 0.000 0.893 7 R CB 2.144 32.463 30.300 0.032 0.000 1.233 7 R HN 1.072 nan 8.270 nan 0.000 0.464 8 Y N -1.458 118.841 120.300 -0.001 0.000 2.558 8 Y HA 0.815 5.362 4.550 -0.005 0.000 0.333 8 Y C -0.674 175.170 175.900 -0.092 0.000 1.125 8 Y CA -0.639 57.445 58.100 -0.026 0.000 1.039 8 Y CB 1.687 40.134 38.460 -0.022 0.000 1.331 8 Y HN 0.820 nan 8.280 nan 0.000 0.456 9 G N 2.252 110.955 108.800 -0.163 0.000 2.500 9 G HA2 0.461 4.419 3.960 -0.004 0.000 0.299 9 G HA3 0.461 4.419 3.960 -0.004 0.000 0.299 9 G C -2.200 172.633 174.900 -0.112 0.000 1.242 9 G CA -1.254 43.669 45.100 -0.296 0.000 0.859 9 G HN 0.598 nan 8.290 nan 0.000 0.481 10 K N 0.112 120.429 120.400 -0.139 0.000 2.259 10 K HA 0.666 4.984 4.320 -0.004 0.000 0.252 10 K C -1.479 175.080 176.600 -0.069 0.000 0.936 10 K CA -0.667 55.573 56.287 -0.079 0.000 0.810 10 K CB 1.951 34.399 32.500 -0.087 0.000 1.143 10 K HN 0.475 nan 8.250 nan 0.000 0.427 11 D N 1.015 121.393 120.400 -0.036 0.000 2.423 11 D HA 0.394 5.031 4.640 -0.004 0.000 0.235 11 D C -0.598 175.699 176.300 -0.005 0.000 1.011 11 D CA 0.039 54.025 54.000 -0.023 0.000 0.963 11 D CB 0.876 41.667 40.800 -0.015 0.000 1.349 11 D HN 0.646 nan 8.370 nan 0.000 0.508 12 N N 0.250 118.956 118.700 0.010 0.000 2.708 12 N HA -0.144 4.594 4.740 -0.004 0.000 0.249 12 N C -0.637 174.899 175.510 0.044 0.000 1.097 12 N CA 0.365 53.434 53.050 0.032 0.000 0.710 12 N CB -1.211 37.293 38.487 0.029 0.000 1.032 12 N HN 0.138 nan 8.380 nan 0.000 0.551 13 V N 1.465 121.398 119.914 0.032 0.000 2.397 13 V HA 0.072 4.190 4.120 -0.004 0.000 0.262 13 V C 1.224 177.385 176.094 0.112 0.000 1.047 13 V CA 0.024 62.347 62.300 0.037 0.000 1.003 13 V CB 0.356 32.144 31.823 -0.058 0.000 1.037 13 V HN 0.076 nan 8.190 nan 0.000 0.480 14 R N 3.760 124.355 120.500 0.158 0.000 2.298 14 R HA 0.594 4.932 4.340 -0.004 0.000 0.310 14 R C -0.843 175.614 176.300 0.262 0.000 1.068 14 R CA -0.308 55.903 56.100 0.185 0.000 0.957 14 R CB 1.310 31.691 30.300 0.135 0.000 1.003 14 R HN 0.571 nan 8.270 nan 0.000 0.454 15 V N 3.023 123.086 119.914 0.250 0.000 2.823 15 V HA 0.424 4.542 4.120 -0.004 0.000 0.312 15 V C -1.169 175.075 176.094 0.249 0.000 1.072 15 V CA -1.148 61.309 62.300 0.261 0.000 0.937 15 V CB 1.746 33.704 31.823 0.226 0.000 1.013 15 V HN 0.705 nan 8.190 nan 0.000 0.430 16 Y N 2.620 122.951 120.300 0.052 0.000 2.396 16 Y HA 0.738 5.285 4.550 -0.004 0.000 0.332 16 Y C -0.751 175.141 175.900 -0.013 0.000 1.034 16 Y CA -0.915 57.207 58.100 0.035 0.000 1.057 16 Y CB 1.870 40.340 38.460 0.017 0.000 1.220 16 Y HN 0.747 nan 8.280 nan 0.000 0.440 17 K N 5.428 125.536 120.400 -0.486 0.000 2.378 17 K HA 0.747 5.065 4.320 -0.004 0.000 0.252 17 K C -2.224 174.051 176.600 -0.541 0.000 0.931 17 K CA -0.938 55.108 56.287 -0.400 0.000 0.794 17 K CB 2.151 34.488 32.500 -0.272 0.000 1.181 17 K HN 0.581 nan 8.250 nan 0.000 0.425 18 V N 4.217 123.930 119.914 -0.337 0.000 2.555 18 V HA 0.419 4.536 4.120 -0.004 0.000 0.302 18 V C -1.441 174.654 176.094 0.003 0.000 1.038 18 V CA -0.458 61.732 62.300 -0.183 0.000 0.887 18 V CB 1.567 33.332 31.823 -0.096 0.000 0.991 18 V HN 0.937 nan 8.190 nan 0.000 0.434 19 H N 5.669 124.753 119.070 0.024 0.000 2.595 19 H HA 0.487 5.041 4.556 -0.004 0.000 0.313 19 H C -0.734 174.629 175.328 0.058 0.000 1.023 19 H CA -0.590 55.486 56.048 0.047 0.000 1.218 19 H CB 1.211 31.039 29.762 0.110 0.000 1.403 19 H HN 0.655 nan 8.280 nan 0.000 0.477 20 K N 3.891 124.272 120.400 -0.032 0.000 2.253 20 K HA 0.111 4.429 4.320 -0.004 0.000 0.277 20 K C -0.456 176.176 176.600 0.053 0.000 1.053 20 K CA -0.690 55.627 56.287 0.049 0.000 0.892 20 K CB 1.084 33.575 32.500 -0.014 0.000 1.102 20 K HN 0.504 nan 8.250 nan 0.000 0.469 21 D N 2.640 123.147 120.400 0.178 0.000 2.256 21 D HA 0.039 4.676 4.640 -0.004 0.000 0.250 21 D C 0.612 176.959 176.300 0.078 0.000 1.093 21 D CA -0.106 53.991 54.000 0.161 0.000 0.882 21 D CB 1.157 42.062 40.800 0.176 0.000 1.185 21 D HN 0.389 nan 8.370 nan 0.000 0.437 22 E N 3.639 123.872 120.200 0.055 0.000 1.999 22 E HA -0.164 4.183 4.350 -0.004 0.000 0.194 22 E C 1.803 178.422 176.600 0.032 0.000 0.995 22 E CA 1.176 57.595 56.400 0.031 0.000 0.825 22 E CB -0.410 29.302 29.700 0.020 0.000 0.777 22 E HN 0.659 nan 8.360 nan 0.000 0.459 23 K N 0.982 121.402 120.400 0.033 0.000 1.988 23 K HA -0.173 4.145 4.320 -0.004 0.000 0.221 23 K C 2.305 178.920 176.600 0.025 0.000 1.053 23 K CA 2.399 58.701 56.287 0.025 0.000 0.959 23 K CB -1.297 31.218 32.500 0.025 0.000 0.728 23 K HN 0.188 nan 8.250 nan 0.000 0.447 24 T N -2.961 111.612 114.554 0.032 0.000 2.746 24 T HA 0.049 4.396 4.350 -0.004 0.000 0.267 24 T C 1.910 176.629 174.700 0.031 0.000 1.039 24 T CA 1.178 63.294 62.100 0.026 0.000 1.142 24 T CB -0.877 68.008 68.868 0.029 0.000 0.866 24 T HN 0.678 nan 8.240 nan 0.000 0.444 25 G N 0.440 109.271 108.800 0.050 0.000 2.199 25 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.254 25 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.254 25 G C 0.225 175.180 174.900 0.091 0.000 0.982 25 G CA 0.027 45.163 45.100 0.060 0.000 0.632 25 G HN 0.750 nan 8.290 nan 0.000 0.529 26 V N 2.671 122.635 119.914 0.083 0.000 2.485 26 V HA 0.243 4.361 4.120 -0.004 0.000 0.287 26 V C 0.885 177.077 176.094 0.163 0.000 1.022 26 V CA 0.562 62.920 62.300 0.096 0.000 1.067 26 V CB 1.031 32.883 31.823 0.048 0.000 0.967 26 V HN 0.503 nan 8.190 nan 0.000 0.479 27 Q N 3.432 123.366 119.800 0.223 0.000 2.222 27 Q HA 0.525 4.863 4.340 -0.004 0.000 0.252 27 Q C -0.506 175.717 176.000 0.371 0.000 0.926 27 Q CA -0.500 55.471 55.803 0.281 0.000 0.899 27 Q CB 1.785 30.692 28.738 0.282 0.000 1.250 27 Q HN 0.653 nan 8.270 nan 0.000 0.441 28 T N 1.278 116.004 114.554 0.288 0.000 2.841 28 T HA 0.436 4.784 4.350 -0.004 0.000 0.285 28 T C -0.586 174.065 174.700 -0.082 0.000 0.991 28 T CA -0.684 61.530 62.100 0.189 0.000 0.966 28 T CB 1.312 70.253 68.868 0.122 0.000 0.962 28 T HN 0.477 nan 8.240 nan 0.000 0.438 29 V N 1.855 121.436 119.914 -0.556 0.000 2.547 29 V HA 0.823 4.941 4.120 -0.004 0.000 0.299 29 V C -1.678 174.021 176.094 -0.658 0.000 1.040 29 V CA -0.873 60.988 62.300 -0.730 0.000 0.913 29 V CB 1.082 32.209 31.823 -1.161 0.000 0.992 29 V HN 0.865 nan 8.190 nan 0.000 0.449 30 Y N 1.810 121.875 120.300 -0.392 0.000 2.421 30 Y HA 0.713 5.261 4.550 -0.003 0.000 0.339 30 Y C -0.085 175.760 175.900 -0.092 0.000 0.996 30 Y CA -0.532 57.466 58.100 -0.169 0.000 1.046 30 Y CB 2.201 40.540 38.460 -0.201 0.000 1.226 30 Y HN 0.856 nan 8.280 nan 0.000 0.445 31 E N 5.411 125.783 120.200 0.287 0.000 2.272 31 E HA 0.731 5.079 4.350 -0.004 0.000 0.269 31 E C -1.272 175.513 176.600 0.310 0.000 0.877 31 E CA -0.835 55.785 56.400 0.365 0.000 0.755 31 E CB 1.611 31.684 29.700 0.621 0.000 1.192 31 E HN 0.738 nan 8.360 nan 0.000 0.422 32 M N 0.485 120.256 119.600 0.284 0.000 2.721 32 M HA 0.562 5.040 4.480 -0.004 0.000 0.271 32 M C -1.372 175.076 176.300 0.247 0.000 1.259 32 M CA -0.876 54.531 55.300 0.178 0.000 0.835 32 M CB 2.277 34.889 32.600 0.019 0.000 1.689 32 M HN 0.213 nan 8.290 nan 0.000 0.470 33 T N 1.533 116.194 114.554 0.179 0.000 2.812 33 T HA 0.677 5.025 4.350 -0.004 0.000 0.282 33 T C -0.734 174.017 174.700 0.085 0.000 0.990 33 T CA -0.498 61.709 62.100 0.178 0.000 0.960 33 T CB 1.809 70.815 68.868 0.230 0.000 0.948 33 T HN 0.490 nan 8.240 nan 0.000 0.438 34 V N 2.126 122.089 119.914 0.083 0.000 2.769 34 V HA 0.761 4.879 4.120 -0.004 0.000 0.312 34 V C -0.170 175.933 176.094 0.015 0.000 1.058 34 V CA -0.856 61.480 62.300 0.059 0.000 0.952 34 V CB 1.859 33.743 31.823 0.102 0.000 1.019 34 V HN 1.090 nan 8.190 nan 0.000 0.445 35 C N 4.084 123.379 119.300 -0.009 0.000 2.607 35 C HA 0.806 5.263 4.460 -0.004 0.000 0.350 35 C C -1.042 173.905 174.990 -0.071 0.000 1.101 35 C CA -0.207 58.786 59.018 -0.041 0.000 1.282 35 C CB 0.459 28.180 27.740 -0.033 0.000 1.825 35 C HN 0.713 nan 8.230 nan 0.000 0.460 36 V N 6.687 126.524 119.914 -0.129 0.000 2.555 36 V HA 0.603 4.720 4.120 -0.004 0.000 0.302 36 V C -0.350 175.588 176.094 -0.259 0.000 1.038 36 V CA -0.467 61.708 62.300 -0.208 0.000 0.887 36 V CB 1.756 33.383 31.823 -0.326 0.000 0.991 36 V HN 0.849 nan 8.190 nan 0.000 0.434 37 L N 5.658 126.746 121.223 -0.225 0.000 2.381 37 L HA 0.602 4.939 4.340 -0.004 0.000 0.274 37 L C -0.872 175.840 176.870 -0.264 0.000 0.988 37 L CA -0.411 54.298 54.840 -0.218 0.000 0.824 37 L CB 2.005 44.026 42.059 -0.064 0.000 1.263 37 L HN 0.450 nan 8.230 nan 0.000 0.410 38 L N 2.503 123.448 121.223 -0.464 0.000 2.334 38 L HA 0.619 4.957 4.340 -0.004 0.000 0.270 38 L C -0.325 176.416 176.870 -0.214 0.000 1.018 38 L CA -0.588 53.990 54.840 -0.437 0.000 0.811 38 L CB 2.144 43.798 42.059 -0.675 0.000 1.271 38 L HN 0.592 nan 8.230 nan 0.000 0.443 39 E N -0.544 119.578 120.200 -0.131 0.000 2.446 39 E HA 0.767 5.115 4.350 -0.004 0.000 0.276 39 E C -0.710 175.870 176.600 -0.034 0.000 0.969 39 E CA -0.433 55.965 56.400 -0.003 0.000 0.800 39 E CB 2.923 32.669 29.700 0.076 0.000 1.341 39 E HN 0.775 nan 8.360 nan 0.000 0.460 40 G N 0.596 109.423 108.800 0.045 0.000 2.320 40 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.274 40 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.274 40 G C -1.472 173.501 174.900 0.123 0.000 1.324 40 G CA -0.964 44.175 45.100 0.065 0.000 0.957 40 G HN 0.476 nan 8.290 nan 0.000 0.481 41 E N 0.962 121.255 120.200 0.154 0.000 1.858 41 E HA 0.368 4.715 4.350 -0.004 0.000 0.267 41 E C 0.829 177.527 176.600 0.162 0.000 1.215 41 E CA 0.459 56.965 56.400 0.175 0.000 0.952 41 E CB -0.119 29.710 29.700 0.216 0.000 1.058 41 E HN 0.634 nan 8.360 nan 0.000 0.407 42 I N -1.892 118.769 120.570 0.152 0.000 4.620 42 I HA 0.145 4.312 4.170 -0.004 0.000 0.347 42 I C 0.909 177.130 176.117 0.174 0.000 1.302 42 I CA -0.368 61.019 61.300 0.145 0.000 1.277 42 I CB 0.423 38.506 38.000 0.138 0.000 1.566 42 I HN -0.039 nan 8.210 nan 0.000 0.547 43 E N 2.352 122.674 120.200 0.203 0.000 2.136 43 E HA -0.250 4.098 4.350 -0.004 0.000 0.202 43 E C 2.154 178.873 176.600 0.198 0.000 1.019 43 E CA 2.935 59.476 56.400 0.235 0.000 0.819 43 E CB -0.989 28.787 29.700 0.126 0.000 0.739 43 E HN 0.734 nan 8.360 nan 0.000 0.458 44 T N -1.114 113.504 114.554 0.106 0.000 2.822 44 T HA -0.205 4.142 4.350 -0.004 0.000 0.270 44 T C 1.919 176.623 174.700 0.007 0.000 1.064 44 T CA 1.459 63.591 62.100 0.054 0.000 1.131 44 T CB -0.606 68.282 68.868 0.034 0.000 0.858 44 T HN 0.274 nan 8.240 nan 0.000 0.483 45 S N 0.115 115.783 115.700 -0.054 0.000 2.453 45 S HA -0.005 4.463 4.470 -0.004 0.000 0.231 45 S C 1.612 176.049 174.600 -0.271 0.000 1.005 45 S CA 0.246 58.315 58.200 -0.217 0.000 0.949 45 S CB -0.666 62.304 63.200 -0.384 0.000 0.774 45 S HN 0.690 nan 8.310 nan 0.000 0.510 46 Y N 2.236 122.512 120.300 -0.040 0.000 2.314 46 Y HA 0.051 4.599 4.550 -0.003 0.000 0.294 46 Y C 3.321 179.208 175.900 -0.022 0.000 1.139 46 Y CA 0.986 59.066 58.100 -0.033 0.000 1.162 46 Y CB -0.845 37.602 38.460 -0.022 0.000 1.121 46 Y HN 0.407 nan 8.280 nan 0.000 0.529 47 T N -0.351 114.306 114.554 0.172 0.000 2.674 47 T HA -0.172 4.176 4.350 -0.004 0.000 0.265 47 T C 1.176 175.904 174.700 0.047 0.000 1.039 47 T CA 1.627 63.780 62.100 0.088 0.000 1.150 47 T CB -0.319 68.592 68.868 0.072 0.000 0.864 47 T HN 0.321 nan 8.240 nan 0.000 0.427 48 K N 1.006 121.425 120.400 0.031 0.000 2.413 48 K HA 0.718 5.035 4.320 -0.004 0.000 0.204 48 K C 0.782 177.377 176.600 -0.009 0.000 1.041 48 K CA 0.178 56.471 56.287 0.010 0.000 1.082 48 K CB 0.733 33.239 32.500 0.009 0.000 0.871 48 K HN 0.429 nan 8.250 nan 0.000 0.535 49 A N 2.365 125.170 122.820 -0.025 0.000 2.930 49 A HA -0.164 4.154 4.320 -0.004 0.000 0.273 49 A C -0.453 177.095 177.584 -0.059 0.000 1.435 49 A CA 0.894 52.900 52.037 -0.052 0.000 0.780 49 A CB -2.124 16.854 19.000 -0.037 0.000 1.034 49 A HN 0.526 nan 8.150 nan 0.000 0.562 50 D N -0.067 120.297 120.400 -0.061 0.000 2.396 50 D HA 0.480 5.118 4.640 -0.004 0.000 0.225 50 D C 0.757 177.007 176.300 -0.085 0.000 1.121 50 D CA -0.446 53.521 54.000 -0.055 0.000 0.853 50 D CB 0.259 41.041 40.800 -0.031 0.000 1.043 50 D HN 0.219 nan 8.370 nan 0.000 0.500 51 N N 1.376 120.025 118.700 -0.084 0.000 2.336 51 N HA -0.074 4.664 4.740 -0.004 0.000 0.189 51 N C 1.546 177.013 175.510 -0.071 0.000 1.113 51 N CA 0.187 53.174 53.050 -0.105 0.000 0.858 51 N CB 0.282 38.710 38.487 -0.098 0.000 0.970 51 N HN 0.441 nan 8.380 nan 0.000 0.471 52 S N -0.471 115.199 115.700 -0.050 0.000 2.402 52 S HA -0.100 4.367 4.470 -0.004 0.000 0.229 52 S C 1.869 176.452 174.600 -0.028 0.000 1.021 52 S CA 1.070 59.248 58.200 -0.036 0.000 0.974 52 S CB -0.665 62.513 63.200 -0.036 0.000 0.800 52 S HN 0.128 nan 8.310 nan 0.000 0.484 53 V N -0.609 119.299 119.914 -0.009 0.000 3.306 53 V HA 0.376 4.493 4.120 -0.004 0.000 0.264 53 V C 0.901 177.088 176.094 0.155 0.000 1.149 53 V CA -0.011 62.347 62.300 0.097 0.000 1.143 53 V CB -1.206 30.703 31.823 0.144 0.000 0.767 53 V HN 0.432 nan 8.190 nan 0.000 0.476 54 I N 1.686 122.250 120.570 -0.009 0.000 2.379 54 I HA 0.195 4.362 4.170 -0.004 0.000 0.290 54 I C -0.163 175.960 176.117 0.011 0.000 1.063 54 I CA -0.125 61.121 61.300 -0.091 0.000 1.351 54 I CB 1.258 39.088 38.000 -0.283 0.000 1.410 54 I HN -0.060 nan 8.210 nan 0.000 0.505 55 V N 7.053 127.024 119.914 0.096 0.000 2.432 55 V HA 0.309 4.427 4.120 -0.004 0.000 0.271 55 V C 0.857 177.020 176.094 0.115 0.000 1.046 55 V CA -0.725 61.589 62.300 0.024 0.000 0.945 55 V CB 0.958 32.651 31.823 -0.216 0.000 0.992 55 V HN 0.854 nan 8.190 nan 0.000 0.471 56 A N 3.937 126.796 122.820 0.064 0.000 2.511 56 A HA 0.273 4.590 4.320 -0.004 0.000 0.242 56 A C 1.690 179.324 177.584 0.083 0.000 1.069 56 A CA 0.486 52.559 52.037 0.061 0.000 0.763 56 A CB 0.135 19.155 19.000 0.034 0.000 1.001 56 A HN 1.161 nan 8.150 nan 0.000 0.498 57 T N -0.285 114.330 114.554 0.101 0.000 2.849 57 T HA -0.213 4.135 4.350 -0.004 0.000 0.270 57 T C 1.160 175.866 174.700 0.011 0.000 1.066 57 T CA 2.099 64.232 62.100 0.055 0.000 1.130 57 T CB -0.372 68.536 68.868 0.066 0.000 0.864 57 T HN 0.710 nan 8.240 nan 0.000 0.481 58 D N 0.711 121.126 120.400 0.024 0.000 2.149 58 D HA -0.017 4.620 4.640 -0.004 0.000 0.201 58 D C 2.317 178.634 176.300 0.028 0.000 0.972 58 D CA 1.012 55.024 54.000 0.020 0.000 0.835 58 D CB -0.226 40.592 40.800 0.029 0.000 0.966 58 D HN 0.391 nan 8.370 nan 0.000 0.476 59 S N -0.436 115.295 115.700 0.051 0.000 2.356 59 S HA -0.133 4.334 4.470 -0.004 0.000 0.223 59 S C 2.014 176.675 174.600 0.102 0.000 1.032 59 S CA 0.742 58.993 58.200 0.087 0.000 1.005 59 S CB -0.269 63.000 63.200 0.115 0.000 0.867 59 S HN 0.309 nan 8.310 nan 0.000 0.449 60 I N 1.679 122.295 120.570 0.076 0.000 2.208 60 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 60 I C 2.456 178.578 176.117 0.009 0.000 1.097 60 I CA 1.281 62.633 61.300 0.088 0.000 1.363 60 I CB -0.256 37.663 38.000 -0.137 0.000 1.051 60 I HN 0.253 nan 8.210 nan 0.000 0.413 61 K N 0.927 121.283 120.400 -0.074 0.000 2.026 61 K HA -0.220 4.098 4.320 -0.004 0.000 0.208 61 K C 1.975 178.409 176.600 -0.277 0.000 1.048 61 K CA 1.673 57.830 56.287 -0.217 0.000 0.929 61 K CB -0.092 32.306 32.500 -0.169 0.000 0.713 61 K HN 0.268 nan 8.250 nan 0.000 0.439 62 N N 0.398 119.055 118.700 -0.072 0.000 2.069 62 N HA -0.131 4.606 4.740 -0.004 0.000 0.191 62 N C 1.747 177.264 175.510 0.011 0.000 1.031 62 N CA 1.990 55.054 53.050 0.025 0.000 0.852 62 N CB -0.763 37.767 38.487 0.072 0.000 1.018 62 N HN 0.284 nan 8.380 nan 0.000 0.423 63 T N 2.126 116.681 114.554 0.002 0.000 2.684 63 T HA -0.071 4.277 4.350 -0.004 0.000 0.267 63 T C 2.153 176.798 174.700 -0.092 0.000 1.036 63 T CA 0.894 62.946 62.100 -0.079 0.000 1.148 63 T CB -0.297 68.500 68.868 -0.118 0.000 0.863 63 T HN 0.193 nan 8.240 nan 0.000 0.436 64 I N -0.132 120.399 120.570 -0.065 0.000 2.163 64 I HA -0.225 3.943 4.170 -0.004 0.000 0.243 64 I C 2.268 178.441 176.117 0.094 0.000 1.085 64 I CA 1.497 62.785 61.300 -0.021 0.000 1.347 64 I CB -0.424 37.522 38.000 -0.089 0.000 1.044 64 I HN 0.207 nan 8.210 nan 0.000 0.408 65 Y N 0.413 120.757 120.300 0.074 0.000 2.163 65 Y HA -0.183 4.365 4.550 -0.005 0.000 0.288 65 Y C 2.416 178.340 175.900 0.041 0.000 1.136 65 Y CA 0.900 59.035 58.100 0.059 0.000 1.147 65 Y CB -0.936 37.550 38.460 0.044 0.000 0.987 65 Y HN 0.074 nan 8.280 nan 0.000 0.509 66 I N -0.547 120.129 120.570 0.176 0.000 2.118 66 I HA -0.374 3.793 4.170 -0.004 0.000 0.241 66 I C 2.254 178.406 176.117 0.059 0.000 1.070 66 I CA 1.996 63.347 61.300 0.084 0.000 1.327 66 I CB -0.617 37.400 38.000 0.029 0.000 1.034 66 I HN 0.199 nan 8.210 nan 0.000 0.405 67 T N 0.582 115.157 114.554 0.034 0.000 2.595 67 T HA -0.242 4.105 4.350 -0.004 0.000 0.264 67 T C 2.032 176.851 174.700 0.198 0.000 1.058 67 T CA 1.623 63.754 62.100 0.052 0.000 1.166 67 T CB -0.620 68.218 68.868 -0.051 0.000 0.863 67 T HN 0.492 nan 8.240 nan 0.000 0.415 68 A N 1.507 124.523 122.820 0.327 0.000 2.042 68 A HA -0.234 4.084 4.320 -0.004 0.000 0.222 68 A C 2.147 179.754 177.584 0.038 0.000 1.167 68 A CA 2.304 54.441 52.037 0.166 0.000 0.649 68 A CB -0.562 18.455 19.000 0.029 0.000 0.809 68 A HN 0.390 nan 8.150 nan 0.000 0.457 69 K N 0.074 120.510 120.400 0.060 0.000 2.076 69 K HA -0.066 4.251 4.320 -0.004 0.000 0.204 69 K C 2.005 178.607 176.600 0.004 0.000 1.051 69 K CA 1.876 58.172 56.287 0.015 0.000 0.949 69 K CB -0.345 32.170 32.500 0.025 0.000 0.726 69 K HN 0.655 nan 8.250 nan 0.000 0.443 70 Q N -0.123 119.691 119.800 0.022 0.000 2.269 70 Q HA 0.092 4.430 4.340 -0.004 0.000 0.201 70 Q C 0.095 176.103 176.000 0.013 0.000 0.946 70 Q CA 0.522 56.331 55.803 0.010 0.000 0.877 70 Q CB 0.137 28.880 28.738 0.009 0.000 0.963 70 Q HN 0.355 nan 8.270 nan 0.000 0.472 71 N N 1.162 119.886 118.700 0.041 0.000 2.531 71 N HA 0.400 5.138 4.740 -0.004 0.000 0.290 71 N C -2.840 172.680 175.510 0.017 0.000 1.257 71 N CA -1.809 51.270 53.050 0.048 0.000 0.863 71 N CB 1.553 40.102 38.487 0.104 0.000 1.320 71 N HN -0.167 nan 8.380 nan 0.000 0.538 72 P HA 0.069 nan 4.420 nan 0.000 0.285 72 P C 0.798 178.030 177.300 -0.114 0.000 1.259 72 P CA -0.427 62.621 63.100 -0.087 0.000 0.794 72 P CB 1.117 32.783 31.700 -0.057 0.000 0.940 73 V N -0.017 119.671 119.914 -0.377 0.000 3.235 73 V HA 0.085 4.203 4.120 -0.004 0.000 0.259 73 V C 0.717 176.597 176.094 -0.357 0.000 1.133 73 V CA 1.209 63.135 62.300 -0.624 0.000 1.128 73 V CB -0.704 30.640 31.823 -0.798 0.000 0.757 73 V HN 0.556 nan 8.190 nan 0.000 0.469 74 T N 2.356 116.740 114.554 -0.282 0.000 2.856 74 T HA 0.643 4.991 4.350 -0.004 0.000 0.283 74 T C -2.862 171.821 174.700 -0.029 0.000 1.008 74 T CA -1.755 60.277 62.100 -0.112 0.000 0.997 74 T CB 1.823 70.668 68.868 -0.038 0.000 0.992 74 T HN 0.393 nan 8.240 nan 0.000 0.454 75 P HA 0.374 nan 4.420 nan 0.000 0.284 75 P C -2.189 175.089 177.300 -0.037 0.000 1.258 75 P CA -1.795 61.311 63.100 0.010 0.000 0.824 75 P CB 0.809 32.564 31.700 0.091 0.000 1.038 76 P HA -0.238 nan 4.420 nan 0.000 0.219 76 P C 1.125 178.359 177.300 -0.110 0.000 1.153 76 P CA 1.717 64.793 63.100 -0.039 0.000 0.865 76 P CB 0.073 31.722 31.700 -0.086 0.000 0.788 77 E N -0.855 119.165 120.200 -0.300 0.000 2.077 77 E HA -0.152 4.195 4.350 -0.004 0.000 0.193 77 E C 1.977 178.310 176.600 -0.446 0.000 0.989 77 E CA 0.720 56.782 56.400 -0.564 0.000 0.800 77 E CB -1.039 27.849 29.700 -1.353 0.000 0.746 77 E HN 0.154 nan 8.360 nan 0.000 0.452 78 L N -0.153 120.893 121.223 -0.295 0.000 1.973 78 L HA -0.068 4.269 4.340 -0.004 0.000 0.208 78 L C 2.041 178.858 176.870 -0.089 0.000 1.073 78 L CA 1.623 56.378 54.840 -0.142 0.000 0.746 78 L CB -0.848 41.198 42.059 -0.020 0.000 0.891 78 L HN 0.165 nan 8.230 nan 0.000 0.433 79 F N 0.697 120.563 119.950 -0.141 0.000 2.147 79 F HA -0.195 4.329 4.527 -0.004 0.000 0.301 79 F C 2.059 177.799 175.800 -0.101 0.000 1.084 79 F CA 1.896 59.829 58.000 -0.113 0.000 1.268 79 F CB -0.919 38.015 39.000 -0.110 0.000 1.009 79 F HN 0.177 nan 8.300 nan 0.000 0.486 80 G N -1.461 107.214 108.800 -0.208 0.000 2.484 80 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.218 80 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.218 80 G C 1.656 176.412 174.900 -0.240 0.000 1.130 80 G CA 0.815 45.763 45.100 -0.254 0.000 0.784 80 G HN 0.457 nan 8.290 nan 0.000 0.543 81 S N 0.320 115.890 115.700 -0.217 0.000 2.388 81 S HA 0.085 4.553 4.470 -0.004 0.000 0.223 81 S C 2.203 176.706 174.600 -0.162 0.000 1.034 81 S CA 0.197 58.298 58.200 -0.164 0.000 0.963 81 S CB -0.096 63.005 63.200 -0.166 0.000 0.827 81 S HN 0.319 nan 8.310 nan 0.000 0.481 82 I N 1.479 121.928 120.570 -0.201 0.000 2.163 82 I HA -0.180 3.987 4.170 -0.004 0.000 0.243 82 I C 2.315 178.299 176.117 -0.222 0.000 1.085 82 I CA 0.811 62.000 61.300 -0.184 0.000 1.347 82 I CB -0.254 37.632 38.000 -0.189 0.000 1.044 82 I HN 0.226 nan 8.210 nan 0.000 0.408 83 L N 1.001 121.998 121.223 -0.376 0.000 1.970 83 L HA -0.130 4.208 4.340 -0.004 0.000 0.212 83 L C 2.389 179.212 176.870 -0.078 0.000 1.071 83 L CA 2.421 57.050 54.840 -0.351 0.000 0.751 83 L CB -1.722 40.008 42.059 -0.548 0.000 0.889 83 L HN 0.250 nan 8.230 nan 0.000 0.432 84 G N -2.622 106.148 108.800 -0.050 0.000 2.443 84 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.219 84 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.219 84 G C 1.467 176.406 174.900 0.066 0.000 1.131 84 G CA 1.040 46.173 45.100 0.056 0.000 0.775 84 G HN 0.426 nan 8.290 nan 0.000 0.547 85 T N -0.144 114.410 114.554 -0.001 0.000 2.701 85 T HA -0.097 4.251 4.350 -0.004 0.000 0.263 85 T C 1.943 176.645 174.700 0.003 0.000 1.040 85 T CA 1.516 63.612 62.100 -0.007 0.000 1.147 85 T CB -0.373 68.472 68.868 -0.040 0.000 0.865 85 T HN 0.641 nan 8.240 nan 0.000 0.426 86 H N 0.396 119.375 119.070 -0.152 0.000 2.260 86 H HA -0.215 4.339 4.556 -0.004 0.000 0.288 86 H C 1.921 177.125 175.328 -0.207 0.000 1.094 86 H CA 2.390 58.289 56.048 -0.248 0.000 1.197 86 H CB -0.594 28.911 29.762 -0.428 0.000 1.346 86 H HN 0.313 nan 8.280 nan 0.000 0.486 87 F N 0.548 120.677 119.950 0.298 0.000 2.063 87 F HA -0.271 4.254 4.527 -0.003 0.000 0.298 87 F C 2.691 178.565 175.800 0.123 0.000 1.109 87 F CA 1.955 60.120 58.000 0.276 0.000 1.212 87 F CB -0.816 38.266 39.000 0.136 0.000 0.973 87 F HN 0.399 nan 8.300 nan 0.000 0.480 88 I N -2.010 118.670 120.570 0.182 0.000 2.315 88 I HA -0.162 4.005 4.170 -0.004 0.000 0.248 88 I C 1.967 178.105 176.117 0.034 0.000 1.117 88 I CA 1.640 62.992 61.300 0.087 0.000 1.404 88 I CB -0.826 37.209 38.000 0.057 0.000 1.071 88 I HN 0.133 nan 8.210 nan 0.000 0.419 89 E N 1.201 121.375 120.200 -0.044 0.000 2.076 89 E HA -0.170 4.178 4.350 -0.004 0.000 0.190 89 E C 1.952 178.421 176.600 -0.218 0.000 0.979 89 E CA 0.737 57.069 56.400 -0.112 0.000 0.807 89 E CB 0.006 29.624 29.700 -0.136 0.000 0.761 89 E HN 0.289 nan 8.360 nan 0.000 0.454 90 K N -0.016 120.138 120.400 -0.409 0.000 2.365 90 K HA -0.036 4.281 4.320 -0.004 0.000 0.199 90 K C -0.518 175.640 176.600 -0.737 0.000 1.045 90 K CA 0.778 56.665 56.287 -0.666 0.000 0.962 90 K CB 0.109 31.967 32.500 -1.070 0.000 0.759 90 K HN 0.009 nan 8.250 nan 0.000 0.469 91 Y N -0.469 119.811 120.300 -0.033 0.000 2.485 91 Y HA 0.354 4.902 4.550 -0.003 0.000 0.345 91 Y C 0.733 176.678 175.900 0.075 0.000 0.998 91 Y CA -1.157 56.994 58.100 0.084 0.000 1.059 91 Y CB 1.758 40.322 38.460 0.172 0.000 1.234 91 Y HN -0.166 nan 8.280 nan 0.000 0.461 92 N N 0.389 119.262 118.700 0.288 0.000 2.402 92 N HA -0.118 4.619 4.740 -0.004 0.000 0.174 92 N C 1.327 176.914 175.510 0.129 0.000 1.027 92 N CA 0.909 54.067 53.050 0.180 0.000 0.891 92 N CB -0.093 38.471 38.487 0.128 0.000 1.016 92 N HN 0.776 nan 8.380 nan 0.000 0.439 93 H N -0.215 118.804 119.070 -0.085 0.000 2.547 93 H HA 0.171 4.725 4.556 -0.003 0.000 0.266 93 H C 0.089 175.141 175.328 -0.460 0.000 0.988 93 H CA -0.226 55.703 56.048 -0.198 0.000 1.147 93 H CB -0.108 29.635 29.762 -0.032 0.000 1.365 93 H HN -0.026 nan 8.280 nan 0.000 0.589 94 I N 3.415 123.664 120.570 -0.535 0.000 2.291 94 I HA 0.064 4.232 4.170 -0.004 0.000 0.290 94 I C 0.580 176.450 176.117 -0.411 0.000 1.050 94 I CA -0.558 60.456 61.300 -0.476 0.000 1.245 94 I CB 0.576 38.424 38.000 -0.252 0.000 1.405 94 I HN 0.252 nan 8.210 nan 0.000 0.478 95 H N 4.487 123.545 119.070 -0.020 0.000 2.516 95 H HA 0.421 4.974 4.556 -0.004 0.000 0.284 95 H C 0.556 175.859 175.328 -0.041 0.000 0.999 95 H CA 0.231 56.276 56.048 -0.006 0.000 1.303 95 H CB 0.919 30.688 29.762 0.011 0.000 1.452 95 H HN 0.557 nan 8.280 nan 0.000 0.530 96 A N 0.867 123.679 122.820 -0.015 0.000 2.374 96 A HA 0.717 5.035 4.320 -0.004 0.000 0.305 96 A C -0.814 176.578 177.584 -0.319 0.000 1.053 96 A CA -0.271 51.670 52.037 -0.160 0.000 0.726 96 A CB 1.261 20.181 19.000 -0.133 0.000 1.229 96 A HN 0.239 nan 8.150 nan 0.000 0.431 97 A N 2.685 125.276 122.820 -0.382 0.000 2.304 97 A HA 0.700 5.017 4.320 -0.004 0.000 0.314 97 A C -0.839 176.460 177.584 -0.475 0.000 1.187 97 A CA -0.543 51.282 52.037 -0.354 0.000 0.810 97 A CB 0.500 19.438 19.000 -0.104 0.000 1.183 97 A HN 0.823 nan 8.150 nan 0.000 0.487 98 H N 2.504 121.502 119.070 -0.120 0.000 2.623 98 H HA 0.382 4.936 4.556 -0.004 0.000 0.299 98 H C -0.909 174.355 175.328 -0.107 0.000 1.052 98 H CA -0.312 55.679 56.048 -0.095 0.000 1.231 98 H CB 1.247 30.956 29.762 -0.088 0.000 1.389 98 H HN 0.329 nan 8.280 nan 0.000 0.469 99 V N 4.192 124.107 119.914 0.002 0.000 2.347 99 V HA 0.162 4.280 4.120 -0.004 0.000 0.280 99 V C 0.393 176.473 176.094 -0.022 0.000 1.021 99 V CA -0.768 61.513 62.300 -0.033 0.000 0.847 99 V CB 1.273 33.057 31.823 -0.065 0.000 0.990 99 V HN 0.672 nan 8.190 nan 0.000 0.444 100 N N 4.336 123.022 118.700 -0.023 0.000 2.392 100 N HA 0.715 5.452 4.740 -0.004 0.000 0.283 100 N C -1.174 174.326 175.510 -0.017 0.000 1.003 100 N CA -0.510 52.523 53.050 -0.028 0.000 0.892 100 N CB 1.187 39.656 38.487 -0.031 0.000 1.193 100 N HN 0.644 nan 8.380 nan 0.000 0.487 101 I N 2.564 123.118 120.570 -0.026 0.000 2.689 101 I HA 0.426 4.594 4.170 -0.004 0.000 0.299 101 I C -0.916 175.158 176.117 -0.073 0.000 1.059 101 I CA -1.127 60.164 61.300 -0.015 0.000 1.055 101 I CB 2.197 40.213 38.000 0.025 0.000 1.243 101 I HN 0.176 nan 8.210 nan 0.000 0.425 102 V N 4.109 123.955 119.914 -0.114 0.000 2.482 102 V HA 0.276 4.394 4.120 -0.004 0.000 0.295 102 V C -0.407 175.451 176.094 -0.393 0.000 1.026 102 V CA -0.554 61.610 62.300 -0.227 0.000 0.856 102 V CB 1.707 33.395 31.823 -0.225 0.000 1.001 102 V HN 0.816 nan 8.190 nan 0.000 0.424 103 C N 4.373 123.474 119.300 -0.331 0.000 2.452 103 C HA 0.576 5.034 4.460 -0.004 0.000 0.379 103 C C 0.376 175.111 174.990 -0.426 0.000 1.275 103 C CA -0.396 58.432 59.018 -0.317 0.000 2.056 103 C CB -0.368 27.257 27.740 -0.192 0.000 2.506 103 C HN 0.883 nan 8.230 nan 0.000 0.560 104 H N 0.620 119.637 119.070 -0.089 0.000 2.533 104 H HA 0.475 5.028 4.556 -0.004 0.000 0.343 104 H C -0.127 175.063 175.328 -0.230 0.000 1.160 104 H CA -0.548 55.392 56.048 -0.179 0.000 1.218 104 H CB 0.778 30.395 29.762 -0.241 0.000 1.566 104 H HN 0.497 nan 8.280 nan 0.000 0.522 105 R N 1.763 122.165 120.500 -0.164 0.000 2.267 105 R HA 0.094 4.431 4.340 -0.004 0.000 0.319 105 R C -0.887 175.275 176.300 -0.229 0.000 1.067 105 R CA 0.048 56.065 56.100 -0.137 0.000 0.936 105 R CB 0.625 30.892 30.300 -0.055 0.000 1.006 105 R HN 0.653 nan 8.270 nan 0.000 0.452 106 W N 2.454 123.785 121.300 0.051 0.000 2.148 106 W HA 0.162 4.820 4.660 -0.004 0.000 0.288 106 W C -0.281 176.373 176.519 0.225 0.000 0.920 106 W CA -0.669 56.732 57.345 0.092 0.000 1.904 106 W CB 1.757 31.178 29.460 -0.065 0.000 2.083 106 W HN 0.434 nan 8.180 nan 0.000 0.398 107 T N 2.138 116.945 114.554 0.422 0.000 2.930 107 T HA 0.066 4.414 4.350 -0.004 0.000 0.306 107 T C 0.421 175.276 174.700 0.258 0.000 1.045 107 T CA -0.034 62.238 62.100 0.285 0.000 1.134 107 T CB 0.520 69.489 68.868 0.169 0.000 0.961 107 T HN 0.211 nan 8.240 nan 0.000 0.545 108 R N 3.937 124.479 120.500 0.070 0.000 2.347 108 R HA 0.229 4.566 4.340 -0.004 0.000 0.304 108 R C 0.449 176.669 176.300 -0.134 0.000 1.072 108 R CA -0.421 55.525 56.100 -0.257 0.000 0.980 108 R CB 0.286 30.421 30.300 -0.275 0.000 0.986 108 R HN 0.607 nan 8.270 nan 0.000 0.448 109 M N 2.784 122.281 119.600 -0.172 0.000 2.245 109 M HA 0.065 4.542 4.480 -0.004 0.000 0.330 109 M C -0.429 175.835 176.300 -0.060 0.000 1.098 109 M CA 0.445 55.694 55.300 -0.084 0.000 1.172 109 M CB 0.526 33.059 32.600 -0.112 0.000 1.467 109 M HN 0.424 nan 8.290 nan 0.000 0.454 110 D N 3.159 123.543 120.400 -0.027 0.000 2.460 110 D HA 0.414 5.052 4.640 -0.004 0.000 0.232 110 D C -0.556 175.740 176.300 -0.006 0.000 1.079 110 D CA -0.042 53.950 54.000 -0.013 0.000 0.864 110 D CB 0.878 41.675 40.800 -0.006 0.000 1.048 110 D HN 0.398 nan 8.370 nan 0.000 0.523 111 I N 2.195 122.769 120.570 0.007 0.000 2.307 111 I HA 0.085 4.252 4.170 -0.004 0.000 0.289 111 I C -0.087 176.037 176.117 0.013 0.000 1.021 111 I CA -0.298 61.008 61.300 0.011 0.000 1.224 111 I CB 0.866 38.882 38.000 0.027 0.000 1.376 111 I HN 0.211 nan 8.210 nan 0.000 0.470 112 D N 5.529 125.932 120.400 0.005 0.000 2.760 112 D HA -0.142 4.496 4.640 -0.004 0.000 0.244 112 D C 1.177 177.477 176.300 0.000 0.000 1.096 112 D CA 1.344 55.347 54.000 0.003 0.000 0.716 112 D CB -0.956 39.847 40.800 0.005 0.000 1.075 112 D HN 1.078 nan 8.370 nan 0.000 0.434 113 G N -0.315 108.485 108.800 0.000 0.000 2.284 113 G HA2 -0.403 3.554 3.960 -0.004 0.000 0.268 113 G HA3 -0.403 3.554 3.960 -0.004 0.000 0.268 113 G C 0.259 175.155 174.900 -0.006 0.000 0.980 113 G CA 1.316 46.415 45.100 -0.001 0.000 0.631 113 G HN 0.551 nan 8.290 nan 0.000 0.548 114 K N 1.053 121.448 120.400 -0.009 0.000 2.274 114 K HA 0.556 4.873 4.320 -0.004 0.000 0.262 114 K C -2.837 173.749 176.600 -0.023 0.000 0.961 114 K CA -2.339 53.937 56.287 -0.019 0.000 0.833 114 K CB 2.150 34.633 32.500 -0.028 0.000 1.102 114 K HN -0.092 nan 8.250 nan 0.000 0.436 115 P HA -0.144 nan 4.420 nan 0.000 0.262 115 P C -0.827 176.432 177.300 -0.068 0.000 1.182 115 P CA 0.433 63.505 63.100 -0.048 0.000 0.761 115 P CB 0.304 31.973 31.700 -0.051 0.000 0.795 116 H N 6.532 125.492 119.070 -0.185 0.000 2.502 116 H HA 0.137 4.691 4.556 -0.004 0.000 0.327 116 H C -1.413 173.741 175.328 -0.291 0.000 1.099 116 H CA -2.019 53.886 56.048 -0.238 0.000 1.323 116 H CB 1.290 30.894 29.762 -0.264 0.000 1.450 116 H HN 0.261 nan 8.280 nan 0.000 0.502 117 P HA -0.151 nan 4.420 nan 0.000 0.215 117 P C 0.405 177.706 177.300 0.002 0.000 1.153 117 P CA 1.668 64.647 63.100 -0.201 0.000 0.853 117 P CB 0.231 31.793 31.700 -0.231 0.000 0.788 118 H N -3.525 115.669 119.070 0.206 0.000 2.790 118 H HA 0.593 5.147 4.556 -0.004 0.000 0.232 118 H C -0.939 174.492 175.328 0.172 0.000 1.313 118 H CA -0.493 55.700 56.048 0.242 0.000 1.011 118 H CB -0.009 29.896 29.762 0.238 0.000 2.105 118 H HN -0.180 nan 8.280 nan 0.000 0.580 119 S N 1.469 117.046 115.700 -0.204 0.000 2.733 119 S HA 0.500 4.967 4.470 -0.004 0.000 0.294 119 S C -1.071 173.299 174.600 -0.383 0.000 1.149 119 S CA -0.467 57.600 58.200 -0.221 0.000 1.034 119 S CB 0.826 63.702 63.200 -0.540 0.000 1.015 119 S HN 0.279 nan 8.310 nan 0.000 0.486 120 F N 2.056 121.973 119.950 -0.055 0.000 2.594 120 F HA 0.718 5.243 4.527 -0.004 0.000 0.335 120 F C 0.105 176.010 175.800 0.175 0.000 1.058 120 F CA -1.222 56.808 58.000 0.050 0.000 0.981 120 F CB 0.951 39.969 39.000 0.031 0.000 1.289 120 F HN 0.342 nan 8.300 nan 0.000 0.490 121 I N 0.804 121.696 120.570 0.536 0.000 2.656 121 I HA 0.393 4.561 4.170 -0.004 0.000 0.292 121 I C -0.870 175.494 176.117 0.412 0.000 1.144 121 I CA -1.078 60.496 61.300 0.458 0.000 1.038 121 I CB 1.851 39.980 38.000 0.215 0.000 1.244 121 I HN 0.552 nan 8.210 nan 0.000 0.420 122 R N 5.478 126.100 120.500 0.205 0.000 2.612 122 R HA 0.097 4.434 4.340 -0.004 0.000 0.273 122 R C 0.533 176.816 176.300 -0.028 0.000 1.376 122 R CA -0.043 55.961 56.100 -0.162 0.000 1.171 122 R CB -0.195 29.874 30.300 -0.386 0.000 1.151 122 R HN 0.597 nan 8.270 nan 0.000 0.560 123 D N 1.213 121.627 120.400 0.023 0.000 2.338 123 D HA -0.019 4.619 4.640 -0.004 0.000 0.239 123 D C -0.580 175.730 176.300 0.018 0.000 1.095 123 D CA 0.088 54.111 54.000 0.037 0.000 0.888 123 D CB 0.138 40.977 40.800 0.065 0.000 0.899 123 D HN 0.327 nan 8.370 nan 0.000 0.525 124 S N -0.832 114.861 115.700 -0.012 0.000 2.714 124 S HA 0.069 4.536 4.470 -0.004 0.000 0.284 124 S C -0.888 173.694 174.600 -0.030 0.000 1.019 124 S CA -0.578 57.617 58.200 -0.008 0.000 0.856 124 S CB 0.998 64.209 63.200 0.017 0.000 1.075 124 S HN -0.108 nan 8.310 nan 0.000 0.455 125 E N 1.599 121.786 120.200 -0.020 0.000 2.476 125 E HA 0.219 4.566 4.350 -0.004 0.000 0.191 125 E C 0.349 176.949 176.600 0.001 0.000 1.064 125 E CA 0.090 56.478 56.400 -0.019 0.000 0.866 125 E CB 0.227 29.916 29.700 -0.018 0.000 0.952 125 E HN 0.544 nan 8.360 nan 0.000 0.492 126 E N 1.330 121.537 120.200 0.012 0.000 2.360 126 E HA 0.018 4.366 4.350 -0.004 0.000 0.269 126 E C -0.440 176.182 176.600 0.037 0.000 1.022 126 E CA -0.043 56.379 56.400 0.036 0.000 0.887 126 E CB 0.460 30.199 29.700 0.065 0.000 0.990 126 E HN -0.166 nan 8.360 nan 0.000 0.426 127 K N 3.602 124.020 120.400 0.030 0.000 2.221 127 K HA 0.404 4.721 4.320 -0.004 0.000 0.243 127 K C -0.346 176.270 176.600 0.028 0.000 0.968 127 K CA -0.813 55.462 56.287 -0.021 0.000 0.846 127 K CB 1.734 34.191 32.500 -0.073 0.000 1.141 127 K HN 0.485 nan 8.250 nan 0.000 0.434 128 R N 1.724 122.194 120.500 -0.051 0.000 2.437 128 R HA 0.328 4.665 4.340 -0.004 0.000 0.310 128 R C -1.081 175.151 176.300 -0.113 0.000 0.955 128 R CA -0.308 55.765 56.100 -0.045 0.000 0.851 128 R CB 0.681 30.820 30.300 -0.268 0.000 1.161 128 R HN 0.790 nan 8.270 nan 0.000 0.446 129 N N 1.774 120.416 118.700 -0.096 0.000 2.321 129 N HA 0.507 5.245 4.740 -0.004 0.000 0.290 129 N C -1.465 173.952 175.510 -0.155 0.000 1.212 129 N CA -0.989 51.985 53.050 -0.127 0.000 0.767 129 N CB 2.592 41.012 38.487 -0.112 0.000 1.494 129 N HN 0.299 nan 8.380 nan 0.000 0.479 130 V N -1.978 117.859 119.914 -0.129 0.000 2.789 130 V HA 0.561 4.679 4.120 -0.004 0.000 0.311 130 V C -1.135 174.902 176.094 -0.094 0.000 1.073 130 V CA -0.714 61.507 62.300 -0.131 0.000 0.921 130 V CB 1.781 33.523 31.823 -0.134 0.000 1.009 130 V HN 0.790 nan 8.190 nan 0.000 0.426 131 Q N 2.742 122.492 119.800 -0.083 0.000 2.357 131 Q HA 0.723 5.061 4.340 -0.004 0.000 0.266 131 Q C -1.830 174.155 176.000 -0.025 0.000 1.021 131 Q CA -0.558 55.217 55.803 -0.047 0.000 0.784 131 Q CB 2.087 30.798 28.738 -0.044 0.000 1.243 131 Q HN 0.850 nan 8.270 nan 0.000 0.465 132 V N 4.685 124.587 119.914 -0.018 0.000 2.350 132 V HA 0.305 4.423 4.120 -0.004 0.000 0.285 132 V C -0.942 175.164 176.094 0.019 0.000 1.014 132 V CA -0.694 61.597 62.300 -0.014 0.000 0.831 132 V CB 1.721 33.504 31.823 -0.067 0.000 1.000 132 V HN 0.766 nan 8.190 nan 0.000 0.433 133 D N 4.356 124.790 120.400 0.056 0.000 2.427 133 D HA 0.337 4.975 4.640 -0.004 0.000 0.226 133 D C -0.404 175.895 176.300 -0.000 0.000 1.076 133 D CA -0.107 53.938 54.000 0.074 0.000 0.849 133 D CB 2.252 43.173 40.800 0.201 0.000 1.052 133 D HN 0.231 nan 8.370 nan 0.000 0.515 134 V N 3.091 122.953 119.914 -0.086 0.000 2.348 134 V HA 0.238 4.355 4.120 -0.004 0.000 0.270 134 V C 0.430 176.480 176.094 -0.074 0.000 1.037 134 V CA -0.596 61.671 62.300 -0.055 0.000 0.872 134 V CB 1.478 33.273 31.823 -0.047 0.000 1.002 134 V HN 0.218 nan 8.190 nan 0.000 0.464 135 V N 3.980 123.884 119.914 -0.015 0.000 2.581 135 V HA 0.354 4.471 4.120 -0.004 0.000 0.303 135 V C 0.285 176.395 176.094 0.028 0.000 1.041 135 V CA -0.837 61.464 62.300 0.002 0.000 0.907 135 V CB 2.089 33.927 31.823 0.025 0.000 0.994 135 V HN 0.874 nan 8.190 nan 0.000 0.442 136 E N 2.428 122.658 120.200 0.049 0.000 2.265 136 E HA 0.383 4.730 4.350 -0.004 0.000 0.272 136 E C 0.974 177.591 176.600 0.028 0.000 1.067 136 E CA 0.853 57.287 56.400 0.057 0.000 0.900 136 E CB 0.424 30.192 29.700 0.114 0.000 1.017 136 E HN 1.073 nan 8.360 nan 0.000 0.431 137 G N 4.344 113.160 108.800 0.027 0.000 2.198 137 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.257 137 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.257 137 G C 0.492 175.406 174.900 0.023 0.000 1.042 137 G CA 0.409 45.521 45.100 0.020 0.000 0.791 137 G HN 0.613 nan 8.290 nan 0.000 0.502 138 K N -1.000 119.420 120.400 0.033 0.000 2.618 138 K HA 0.380 4.698 4.320 -0.004 0.000 0.205 138 K C 1.235 177.866 176.600 0.052 0.000 1.445 138 K CA 0.327 56.637 56.287 0.038 0.000 1.034 138 K CB 1.312 33.833 32.500 0.035 0.000 1.209 138 K HN 1.662 nan 8.250 nan 0.000 0.627 139 G N 2.279 111.113 108.800 0.056 0.000 2.752 139 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.234 139 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.234 139 G C -0.343 174.609 174.900 0.086 0.000 1.367 139 G CA -0.614 44.534 45.100 0.080 0.000 0.879 139 G HN 0.137 nan 8.290 nan 0.000 0.563 140 I N 1.181 121.828 120.570 0.129 0.000 2.301 140 I HA 0.232 4.400 4.170 -0.004 0.000 0.292 140 I C -0.506 175.723 176.117 0.186 0.000 1.046 140 I CA -0.419 60.960 61.300 0.132 0.000 1.282 140 I CB 1.160 39.231 38.000 0.118 0.000 1.409 140 I HN 0.233 nan 8.210 nan 0.000 0.484 141 D N 8.243 128.720 120.400 0.127 0.000 2.380 141 D HA 0.408 5.046 4.640 -0.004 0.000 0.230 141 D C 0.048 176.427 176.300 0.132 0.000 1.154 141 D CA -0.011 54.067 54.000 0.130 0.000 0.859 141 D CB 1.355 42.211 40.800 0.094 0.000 1.045 141 D HN 0.297 nan 8.370 nan 0.000 0.495 142 I N 1.529 122.216 120.570 0.196 0.000 2.498 142 I HA 0.338 4.506 4.170 -0.004 0.000 0.301 142 I C 0.367 176.618 176.117 0.223 0.000 0.984 142 I CA -0.693 60.710 61.300 0.172 0.000 1.204 142 I CB 1.375 39.468 38.000 0.154 0.000 1.362 142 I HN -0.067 nan 8.210 nan 0.000 0.471 143 K N 3.321 123.779 120.400 0.095 0.000 2.668 143 K HA 0.379 4.697 4.320 -0.004 0.000 0.246 143 K C -1.052 175.454 176.600 -0.156 0.000 0.976 143 K CA -0.214 56.068 56.287 -0.008 0.000 0.902 143 K CB 1.967 34.439 32.500 -0.047 0.000 1.172 143 K HN 0.555 nan 8.250 nan 0.000 0.452 144 S N 0.758 116.244 115.700 -0.356 0.000 2.672 144 S HA 0.656 5.123 4.470 -0.004 0.000 0.276 144 S C -0.535 173.406 174.600 -1.098 0.000 1.207 144 S CA -0.673 57.136 58.200 -0.650 0.000 1.002 144 S CB 1.429 64.261 63.200 -0.614 0.000 0.998 144 S HN 0.690 nan 8.310 nan 0.000 0.542 145 S N 0.171 115.340 115.700 -0.886 0.000 2.615 145 S HA 0.671 5.139 4.470 -0.004 0.000 0.268 145 S C -1.764 172.762 174.600 -0.124 0.000 1.146 145 S CA -1.049 56.781 58.200 -0.618 0.000 0.818 145 S CB 0.542 63.564 63.200 -0.298 0.000 1.111 145 S HN 0.843 nan 8.310 nan 0.000 0.465 146 L N -0.259 121.035 121.223 0.118 0.000 2.401 146 L HA 1.031 5.368 4.340 -0.004 0.000 0.266 146 L C -0.521 176.408 176.870 0.098 0.000 0.991 146 L CA -0.297 54.684 54.840 0.236 0.000 0.818 146 L CB 1.941 44.224 42.059 0.374 0.000 1.321 146 L HN 1.188 nan 8.230 nan 0.000 0.413 147 S N 0.230 115.974 115.700 0.075 0.000 2.607 147 S HA 0.784 5.251 4.470 -0.004 0.000 0.273 147 S C 0.443 175.058 174.600 0.025 0.000 1.148 147 S CA -0.194 58.022 58.200 0.027 0.000 0.833 147 S CB 1.156 64.354 63.200 -0.002 0.000 1.130 147 S HN 2.374 nan 8.310 nan 0.000 0.470 148 G N 0.026 108.829 108.800 0.005 0.000 2.198 148 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.260 148 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.260 148 G C -0.259 174.639 174.900 -0.003 0.000 1.025 148 G CA 0.474 45.573 45.100 -0.002 0.000 0.769 148 G HN 1.512 nan 8.290 nan 0.000 0.507 149 L N 1.690 122.909 121.223 -0.007 0.000 2.282 149 L HA 0.687 5.024 4.340 -0.004 0.000 0.287 149 L C 0.312 177.138 176.870 -0.074 0.000 1.075 149 L CA -0.242 54.583 54.840 -0.024 0.000 0.839 149 L CB 0.922 42.972 42.059 -0.015 0.000 1.219 149 L HN 0.054 nan 8.230 nan 0.000 0.434 150 T N 5.576 120.086 114.554 -0.074 0.000 2.744 150 T HA 0.580 4.928 4.350 -0.004 0.000 0.291 150 T C -0.121 174.495 174.700 -0.141 0.000 0.957 150 T CA -0.284 61.756 62.100 -0.100 0.000 1.002 150 T CB 0.919 69.753 68.868 -0.057 0.000 0.919 150 T HN 0.537 nan 8.240 nan 0.000 0.468 151 V N 2.208 121.974 119.914 -0.246 0.000 3.074 151 V HA 0.921 5.039 4.120 -0.004 0.000 0.314 151 V C -0.895 175.055 176.094 -0.240 0.000 1.117 151 V CA -1.288 60.820 62.300 -0.320 0.000 1.014 151 V CB 2.076 33.472 31.823 -0.712 0.000 1.057 151 V HN 0.797 nan 8.190 nan 0.000 0.438 152 L N 1.944 123.126 121.223 -0.068 0.000 2.526 152 L HA 0.682 5.020 4.340 -0.004 0.000 0.263 152 L C -0.927 176.056 176.870 0.189 0.000 0.943 152 L CA -0.534 54.334 54.840 0.045 0.000 0.859 152 L CB 1.920 43.918 42.059 -0.102 0.000 1.313 152 L HN 1.037 nan 8.230 nan 0.000 0.406 153 K N 1.760 122.281 120.400 0.202 0.000 2.323 153 K HA 0.451 4.769 4.320 -0.004 0.000 0.259 153 K C 0.211 176.758 176.600 -0.089 0.000 0.947 153 K CA -0.120 56.183 56.287 0.025 0.000 0.819 153 K CB 1.872 34.275 32.500 -0.163 0.000 1.109 153 K HN 0.549 nan 8.250 nan 0.000 0.429 154 S N 1.453 117.100 115.700 -0.087 0.000 2.561 154 S HA -0.032 4.436 4.470 -0.004 0.000 0.225 154 S C 0.703 175.256 174.600 -0.079 0.000 0.977 154 S CA 0.704 58.838 58.200 -0.110 0.000 0.926 154 S CB -0.162 62.999 63.200 -0.065 0.000 0.769 154 S HN 0.814 nan 8.310 nan 0.000 0.533 155 T N 0.111 114.627 114.554 -0.063 0.000 2.661 155 T HA 0.388 4.736 4.350 -0.004 0.000 0.305 155 T C -1.356 173.316 174.700 -0.046 0.000 1.535 155 T CA -0.159 61.925 62.100 -0.026 0.000 1.000 155 T CB 0.239 69.113 68.868 0.010 0.000 1.811 155 T HN 0.059 nan 8.240 nan 0.000 0.471 156 N N 0.094 118.788 118.700 -0.009 0.000 2.754 156 N HA -0.129 4.609 4.740 -0.004 0.000 0.248 156 N C -1.094 174.380 175.510 -0.060 0.000 1.093 156 N CA 1.458 54.493 53.050 -0.024 0.000 0.699 156 N CB -1.060 37.391 38.487 -0.059 0.000 1.016 156 N HN 0.765 nan 8.380 nan 0.000 0.552 157 S N -0.516 115.168 115.700 -0.026 0.000 2.548 157 S HA 0.744 5.212 4.470 -0.004 0.000 0.276 157 S C -0.990 173.630 174.600 0.035 0.000 1.129 157 S CA -0.547 57.629 58.200 -0.040 0.000 0.931 157 S CB 1.493 64.643 63.200 -0.083 0.000 1.068 157 S HN 0.240 nan 8.310 nan 0.000 0.480 158 Q N 1.721 121.543 119.800 0.037 0.000 2.495 158 Q HA 0.687 5.025 4.340 -0.004 0.000 0.287 158 Q C -1.895 174.159 176.000 0.089 0.000 1.078 158 Q CA -0.751 55.093 55.803 0.069 0.000 0.793 158 Q CB 2.500 31.299 28.738 0.102 0.000 1.459 158 Q HN 0.631 nan 8.270 nan 0.000 0.422 159 F N 2.916 122.789 119.950 -0.129 0.000 3.287 159 F HA 0.466 4.990 4.527 -0.004 0.000 0.379 159 F C -1.981 173.882 175.800 0.105 0.000 1.268 159 F CA -0.338 57.592 58.000 -0.117 0.000 1.220 159 F CB 0.769 39.719 39.000 -0.083 0.000 1.687 159 F HN 0.632 nan 8.300 nan 0.000 0.648 160 W N 2.522 123.557 121.300 -0.441 0.000 3.098 160 W HA 0.632 5.290 4.660 -0.004 0.000 0.367 160 W C 0.514 176.724 176.519 -0.515 0.000 1.163 160 W CA -1.276 55.723 57.345 -0.577 0.000 1.113 160 W CB 0.782 29.719 29.460 -0.870 0.000 1.501 160 W HN 1.033 nan 8.180 nan 0.000 0.598 161 G N 0.671 109.432 108.800 -0.064 0.000 2.166 161 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.260 161 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.260 161 G C -0.262 174.484 174.900 -0.257 0.000 0.986 161 G CA 0.649 45.717 45.100 -0.053 0.000 0.683 161 G HN 0.794 nan 8.290 nan 0.000 0.527 162 F N -0.981 118.799 119.950 -0.283 0.000 2.378 162 F HA 0.728 5.252 4.527 -0.004 0.000 0.319 162 F C 0.917 176.662 175.800 -0.091 0.000 1.155 162 F CA -1.908 55.945 58.000 -0.246 0.000 1.157 162 F CB 0.537 39.299 39.000 -0.397 0.000 1.252 162 F HN 0.139 nan 8.300 nan 0.000 0.550 163 L N 2.581 123.904 121.223 0.168 0.000 2.543 163 L HA 0.212 4.550 4.340 -0.004 0.000 0.285 163 L C -0.356 176.606 176.870 0.154 0.000 1.236 163 L CA 0.217 55.125 54.840 0.114 0.000 0.871 163 L CB 0.249 42.381 42.059 0.123 0.000 1.121 163 L HN 0.775 nan 8.230 nan 0.000 0.501 164 R N 3.851 124.395 120.500 0.074 0.000 2.686 164 R HA 0.566 4.904 4.340 -0.004 0.000 0.286 164 R C -1.424 174.923 176.300 0.078 0.000 0.969 164 R CA -0.754 55.396 56.100 0.083 0.000 0.898 164 R CB 1.956 32.257 30.300 0.002 0.000 1.183 164 R HN 0.836 nan 8.270 nan 0.000 0.456 165 D N -0.378 120.078 120.400 0.093 0.000 3.182 165 D HA -0.113 4.525 4.640 -0.004 0.000 0.352 165 D C 0.220 176.535 176.300 0.024 0.000 1.421 165 D CA -0.625 53.415 54.000 0.067 0.000 0.912 165 D CB -0.097 40.767 40.800 0.106 0.000 1.461 165 D HN 0.441 nan 8.370 nan 0.000 0.548 166 E N -0.410 119.749 120.200 -0.069 0.000 2.516 166 E HA -0.120 4.227 4.350 -0.004 0.000 0.199 166 E C 0.020 176.411 176.600 -0.348 0.000 1.069 166 E CA 0.790 57.053 56.400 -0.229 0.000 0.876 166 E CB -0.387 29.119 29.700 -0.324 0.000 0.843 166 E HN 0.556 nan 8.360 nan 0.000 0.530 167 Y N 0.419 120.744 120.300 0.042 0.000 2.500 167 Y HA 0.244 4.791 4.550 -0.004 0.000 0.246 167 Y C 0.441 176.375 175.900 0.056 0.000 1.146 167 Y CA -0.171 57.955 58.100 0.043 0.000 1.230 167 Y CB 0.976 39.460 38.460 0.040 0.000 1.214 167 Y HN -0.144 nan 8.280 nan 0.000 0.526 168 T N 0.469 115.129 114.554 0.177 0.000 2.744 168 T HA 0.258 4.606 4.350 -0.004 0.000 0.291 168 T C 1.108 175.885 174.700 0.128 0.000 0.957 168 T CA 0.209 62.411 62.100 0.171 0.000 1.002 168 T CB 1.154 70.141 68.868 0.198 0.000 0.919 168 T HN 0.388 nan 8.240 nan 0.000 0.468 169 T N 0.674 115.302 114.554 0.125 0.000 2.986 169 T HA 0.236 4.584 4.350 -0.004 0.000 0.264 169 T C 0.482 175.246 174.700 0.106 0.000 0.964 169 T CA -0.436 61.719 62.100 0.092 0.000 0.895 169 T CB -0.108 68.796 68.868 0.061 0.000 1.163 169 T HN 0.318 nan 8.240 nan 0.000 0.517 170 L N 2.636 123.948 121.223 0.148 0.000 2.456 170 L HA 0.407 4.744 4.340 -0.004 0.000 0.272 170 L C -0.235 176.802 176.870 0.279 0.000 1.189 170 L CA 0.212 55.149 54.840 0.162 0.000 0.846 170 L CB 0.393 42.507 42.059 0.090 0.000 1.111 170 L HN 0.072 nan 8.230 nan 0.000 0.475 171 K N 4.537 125.070 120.400 0.221 0.000 2.185 171 K HA 0.295 4.613 4.320 -0.004 0.000 0.269 171 K C -0.451 176.323 176.600 0.289 0.000 0.987 171 K CA -0.607 55.811 56.287 0.218 0.000 0.865 171 K CB 1.021 33.606 32.500 0.142 0.000 1.090 171 K HN 0.637 nan 8.250 nan 0.000 0.450 172 E N 1.045 121.373 120.200 0.213 0.000 2.458 172 E HA -0.027 4.321 4.350 -0.004 0.000 0.264 172 E C 0.063 176.667 176.600 0.006 0.000 1.097 172 E CA 0.468 56.905 56.400 0.063 0.000 0.973 172 E CB 0.676 30.261 29.700 -0.191 0.000 0.963 172 E HN 0.438 nan 8.360 nan 0.000 0.451 173 T N 0.113 114.506 114.554 -0.268 0.000 2.885 173 T HA 0.242 4.589 4.350 -0.004 0.000 0.322 173 T C -1.015 173.522 174.700 -0.272 0.000 1.387 173 T CA -0.718 61.362 62.100 -0.034 0.000 1.041 173 T CB 0.697 69.665 68.868 0.167 0.000 1.287 173 T HN 0.622 nan 8.240 nan 0.000 0.491 174 W N 1.207 122.637 121.300 0.216 0.000 2.871 174 W HA 0.307 4.965 4.660 -0.004 0.000 0.340 174 W C -0.039 176.583 176.519 0.171 0.000 1.058 174 W CA -0.207 57.269 57.345 0.217 0.000 1.633 174 W CB 0.715 30.220 29.460 0.076 0.000 1.067 174 W HN 0.599 nan 8.180 nan 0.000 0.554 175 D N 0.977 121.554 120.400 0.296 0.000 2.375 175 D HA 0.189 4.827 4.640 -0.004 0.000 0.241 175 D C -0.418 175.982 176.300 0.168 0.000 1.361 175 D CA -0.056 54.066 54.000 0.202 0.000 0.995 175 D CB 0.944 41.861 40.800 0.195 0.000 1.312 175 D HN -0.008 nan 8.370 nan 0.000 0.576 176 R N 2.175 122.742 120.500 0.112 0.000 2.888 176 R HA 0.685 5.023 4.340 -0.004 0.000 0.264 176 R C -0.747 175.547 176.300 -0.010 0.000 1.045 176 R CA -0.927 55.224 56.100 0.084 0.000 0.962 176 R CB 1.127 31.495 30.300 0.114 0.000 1.210 176 R HN 0.161 nan 8.270 nan 0.000 0.479 177 I N 1.642 122.161 120.570 -0.084 0.000 2.428 177 I HA 0.222 4.390 4.170 -0.004 0.000 0.289 177 I C -0.705 175.350 176.117 -0.104 0.000 1.019 177 I CA -0.946 60.238 61.300 -0.194 0.000 1.351 177 I CB 1.585 39.327 38.000 -0.429 0.000 1.412 177 I HN 0.447 nan 8.210 nan 0.000 0.513 178 L N 6.705 127.872 121.223 -0.093 0.000 2.343 178 L HA 0.521 4.859 4.340 -0.004 0.000 0.278 178 L C -0.682 176.262 176.870 0.124 0.000 0.996 178 L CA 0.335 55.183 54.840 0.014 0.000 0.831 178 L CB 1.592 43.644 42.059 -0.011 0.000 1.232 178 L HN 0.504 nan 8.230 nan 0.000 0.413 179 S N 3.010 118.747 115.700 0.063 0.000 2.536 179 S HA 0.889 5.356 4.470 -0.004 0.000 0.287 179 S C -0.866 173.726 174.600 -0.013 0.000 1.101 179 S CA -0.171 58.040 58.200 0.018 0.000 0.950 179 S CB 1.558 64.734 63.200 -0.041 0.000 1.056 179 S HN 0.879 nan 8.310 nan 0.000 0.481 180 T N 1.873 116.367 114.554 -0.101 0.000 2.749 180 T HA 0.431 4.779 4.350 -0.004 0.000 0.310 180 T C -2.476 172.144 174.700 -0.133 0.000 1.496 180 T CA -0.641 61.395 62.100 -0.107 0.000 1.006 180 T CB 1.397 70.213 68.868 -0.087 0.000 1.457 180 T HN 0.569 nan 8.240 nan 0.000 0.497 181 D N 2.124 122.472 120.400 -0.087 0.000 2.344 181 D HA 0.460 5.098 4.640 -0.004 0.000 0.239 181 D C -0.250 176.021 176.300 -0.048 0.000 1.064 181 D CA -0.162 53.796 54.000 -0.070 0.000 0.829 181 D CB 1.941 42.714 40.800 -0.046 0.000 1.129 181 D HN 0.336 nan 8.370 nan 0.000 0.506 182 V N 2.540 122.426 119.914 -0.047 0.000 2.461 182 V HA 0.150 4.268 4.120 -0.004 0.000 0.275 182 V C 0.375 176.481 176.094 0.021 0.000 1.047 182 V CA -0.188 62.118 62.300 0.011 0.000 0.955 182 V CB 1.456 33.291 31.823 0.020 0.000 0.988 182 V HN 0.448 nan 8.190 nan 0.000 0.471 183 D N 3.906 124.325 120.400 0.031 0.000 2.462 183 D HA 0.600 5.237 4.640 -0.004 0.000 0.245 183 D C -0.598 175.643 176.300 -0.099 0.000 1.122 183 D CA -0.110 53.882 54.000 -0.013 0.000 0.864 183 D CB 1.923 42.717 40.800 -0.011 0.000 1.098 183 D HN 0.684 nan 8.370 nan 0.000 0.541 184 A N 2.742 125.464 122.820 -0.164 0.000 2.318 184 A HA 0.665 4.982 4.320 -0.004 0.000 0.317 184 A C -0.378 177.162 177.584 -0.072 0.000 1.159 184 A CA -0.509 51.293 52.037 -0.391 0.000 0.799 184 A CB 1.328 20.038 19.000 -0.482 0.000 1.194 184 A HN 0.347 nan 8.150 nan 0.000 0.479 185 T N 2.827 117.327 114.554 -0.090 0.000 2.847 185 T HA 0.492 4.840 4.350 -0.004 0.000 0.291 185 T C -0.851 173.906 174.700 0.094 0.000 0.998 185 T CA -0.056 61.999 62.100 -0.076 0.000 0.967 185 T CB 0.247 69.046 68.868 -0.116 0.000 0.954 185 T HN 0.713 nan 8.240 nan 0.000 0.441 186 W N 2.791 124.003 121.300 -0.146 0.000 2.329 186 W HA 0.687 5.345 4.660 -0.004 0.000 0.312 186 W C -0.130 176.260 176.519 -0.215 0.000 1.054 186 W CA -1.174 56.045 57.345 -0.210 0.000 1.245 186 W CB 0.530 29.812 29.460 -0.297 0.000 1.255 186 W HN 0.491 nan 8.180 nan 0.000 0.436 187 Q N 2.829 122.615 119.800 -0.023 0.000 2.314 187 Q HA 0.220 4.557 4.340 -0.004 0.000 0.258 187 Q C -0.945 175.019 176.000 -0.059 0.000 0.954 187 Q CA -0.345 55.445 55.803 -0.023 0.000 0.890 187 Q CB 0.976 29.718 28.738 0.006 0.000 1.210 187 Q HN 0.681 nan 8.270 nan 0.000 0.410 188 W N 2.795 124.139 121.300 0.074 0.000 2.359 188 W HA 0.277 4.935 4.660 -0.003 0.000 0.344 188 W C -0.177 176.275 176.519 -0.112 0.000 1.170 188 W CA -0.595 56.779 57.345 0.048 0.000 1.296 188 W CB 0.720 30.287 29.460 0.178 0.000 1.197 188 W HN 0.502 nan 8.180 nan 0.000 0.618 189 K N 2.406 122.825 120.400 0.032 0.000 2.350 189 K HA 0.051 4.369 4.320 -0.004 0.000 0.279 189 K C 0.396 176.805 176.600 -0.318 0.000 1.027 189 K CA -0.519 55.694 56.287 -0.122 0.000 0.969 189 K CB 0.534 32.962 32.500 -0.121 0.000 0.954 189 K HN 0.378 nan 8.250 nan 0.000 0.474 190 N N 2.461 121.066 118.700 -0.160 0.000 2.225 190 N HA -0.118 4.619 4.740 -0.004 0.000 0.257 190 N C -1.229 174.171 175.510 -0.184 0.000 1.252 190 N CA 0.496 53.480 53.050 -0.112 0.000 0.833 190 N CB 0.043 38.525 38.487 -0.008 0.000 1.068 190 N HN 0.429 nan 8.380 nan 0.000 0.468 191 F N 1.073 121.088 119.950 0.109 0.000 2.422 191 F HA 0.186 4.710 4.527 -0.004 0.000 0.333 191 F C 1.912 177.753 175.800 0.070 0.000 1.095 191 F CA -0.606 57.457 58.000 0.105 0.000 1.038 191 F CB 1.420 40.485 39.000 0.107 0.000 1.156 191 F HN 0.522 nan 8.300 nan 0.000 0.483 192 S N 1.208 117.073 115.700 0.275 0.000 2.354 192 S HA 0.198 4.665 4.470 -0.004 0.000 0.219 192 S C 0.900 175.576 174.600 0.127 0.000 1.035 192 S CA 0.864 59.156 58.200 0.153 0.000 1.037 192 S CB -0.677 62.595 63.200 0.119 0.000 0.956 192 S HN 0.916 nan 8.310 nan 0.000 0.428 193 G N -0.797 108.073 108.800 0.117 0.000 2.554 193 G HA2 0.544 4.501 3.960 -0.004 0.000 0.306 193 G HA3 0.544 4.501 3.960 -0.004 0.000 0.306 193 G C 0.039 174.944 174.900 0.007 0.000 1.320 193 G CA -0.416 44.718 45.100 0.058 0.000 0.800 193 G HN 0.234 nan 8.290 nan 0.000 0.481 194 L N -0.510 120.695 121.223 -0.030 0.000 2.103 194 L HA -0.210 4.128 4.340 -0.004 0.000 0.215 194 L C 3.086 179.905 176.870 -0.086 0.000 1.080 194 L CA 1.758 56.554 54.840 -0.073 0.000 0.764 194 L CB -0.006 42.014 42.059 -0.064 0.000 0.890 194 L HN 0.491 nan 8.230 nan 0.000 0.435 195 Q N -0.290 119.476 119.800 -0.056 0.000 2.050 195 Q HA -0.261 4.076 4.340 -0.004 0.000 0.202 195 Q C 2.009 177.955 176.000 -0.090 0.000 0.980 195 Q CA 1.855 57.621 55.803 -0.062 0.000 0.840 195 Q CB -0.172 28.544 28.738 -0.037 0.000 0.898 195 Q HN 0.517 nan 8.270 nan 0.000 0.424 196 E N -0.894 119.275 120.200 -0.052 0.000 2.038 196 E HA -0.158 4.189 4.350 -0.004 0.000 0.195 196 E C 1.925 178.376 176.600 -0.248 0.000 1.000 196 E CA 1.570 57.943 56.400 -0.045 0.000 0.803 196 E CB 0.066 29.904 29.700 0.230 0.000 0.750 196 E HN 0.156 nan 8.360 nan 0.000 0.448 197 V N 1.338 121.006 119.914 -0.410 0.000 2.231 197 V HA -0.362 3.756 4.120 -0.004 0.000 0.250 197 V C 2.421 178.349 176.094 -0.277 0.000 1.058 197 V CA 2.504 64.445 62.300 -0.600 0.000 1.022 197 V CB -0.690 30.834 31.823 -0.498 0.000 0.640 197 V HN 0.316 nan 8.190 nan 0.000 0.445 198 R N 0.764 121.154 120.500 -0.183 0.000 2.127 198 R HA -0.168 4.170 4.340 -0.004 0.000 0.238 198 R C 2.540 178.749 176.300 -0.152 0.000 1.134 198 R CA 1.628 57.658 56.100 -0.115 0.000 0.975 198 R CB -0.648 29.599 30.300 -0.089 0.000 0.865 198 R HN 0.727 nan 8.270 nan 0.000 0.447 199 S N -0.114 115.444 115.700 -0.237 0.000 2.419 199 S HA -0.165 4.302 4.470 -0.004 0.000 0.233 199 S C 1.338 175.731 174.600 -0.345 0.000 1.016 199 S CA 1.100 59.119 58.200 -0.301 0.000 0.974 199 S CB -0.216 62.752 63.200 -0.387 0.000 0.786 199 S HN 0.521 nan 8.310 nan 0.000 0.492 200 H N -0.379 118.554 119.070 -0.227 0.000 2.586 200 H HA 0.399 4.953 4.556 -0.004 0.000 0.273 200 H C 1.707 176.645 175.328 -0.649 0.000 0.997 200 H CA 0.157 55.977 56.048 -0.380 0.000 1.177 200 H CB 0.366 29.877 29.762 -0.419 0.000 1.471 200 H HN 0.161 nan 8.280 nan 0.000 0.538 201 V N 2.101 121.850 119.914 -0.276 0.000 2.242 201 V HA -0.302 3.816 4.120 -0.004 0.000 0.257 201 V C -0.442 175.575 176.094 -0.129 0.000 1.073 201 V CA 2.452 64.688 62.300 -0.108 0.000 1.058 201 V CB -1.158 30.681 31.823 0.027 0.000 0.664 201 V HN 0.455 nan 8.190 nan 0.000 0.451 202 P HA -0.162 nan 4.420 nan 0.000 0.218 202 P C 1.481 178.776 177.300 -0.009 0.000 1.146 202 P CA 1.429 64.526 63.100 -0.005 0.000 0.813 202 P CB -0.112 31.593 31.700 0.007 0.000 0.778 203 K N -1.691 118.615 120.400 -0.157 0.000 2.209 203 K HA -0.098 4.219 4.320 -0.004 0.000 0.204 203 K C 1.768 178.463 176.600 0.159 0.000 1.048 203 K CA 1.046 57.304 56.287 -0.049 0.000 0.940 203 K CB -0.425 32.009 32.500 -0.110 0.000 0.729 203 K HN 0.089 nan 8.250 nan 0.000 0.451 204 F N 1.758 121.846 119.950 0.230 0.000 2.031 204 F HA -0.185 4.340 4.527 -0.004 0.000 0.295 204 F C 2.008 178.074 175.800 0.443 0.000 1.133 204 F CA 1.245 59.447 58.000 0.337 0.000 1.188 204 F CB -0.954 38.101 39.000 0.092 0.000 0.974 204 F HN -0.007 nan 8.300 nan 0.000 0.473 205 D N -0.110 120.584 120.400 0.489 0.000 2.221 205 D HA -0.110 4.528 4.640 -0.004 0.000 0.204 205 D C 2.207 178.791 176.300 0.474 0.000 0.982 205 D CA 1.283 55.546 54.000 0.438 0.000 0.857 205 D CB -0.463 40.503 40.800 0.277 0.000 0.934 205 D HN 0.232 nan 8.370 nan 0.000 0.475 206 A N -0.285 122.747 122.820 0.354 0.000 1.930 206 A HA -0.080 4.238 4.320 -0.004 0.000 0.215 206 A C 2.272 179.988 177.584 0.220 0.000 1.176 206 A CA 1.514 53.700 52.037 0.248 0.000 0.632 206 A CB -0.569 18.532 19.000 0.170 0.000 0.819 206 A HN 0.186 nan 8.150 nan 0.000 0.445 207 T N -1.632 113.115 114.554 0.323 0.000 2.951 207 T HA -0.124 4.223 4.350 -0.004 0.000 0.268 207 T C 1.437 176.170 174.700 0.054 0.000 1.073 207 T CA 1.244 63.445 62.100 0.168 0.000 1.134 207 T CB -0.252 68.837 68.868 0.369 0.000 0.884 207 T HN 0.782 nan 8.240 nan 0.000 0.479 208 W N 2.143 123.608 121.300 0.276 0.000 2.441 208 W HA 0.186 4.844 4.660 -0.003 0.000 0.302 208 W C 2.424 178.995 176.519 0.087 0.000 1.191 208 W CA 0.746 58.294 57.345 0.339 0.000 1.327 208 W CB -0.539 29.234 29.460 0.523 0.000 1.128 208 W HN 0.143 nan 8.180 nan 0.000 0.522 209 A N 0.078 122.936 122.820 0.062 0.000 2.024 209 A HA -0.157 4.160 4.320 -0.004 0.000 0.220 209 A C 1.891 179.275 177.584 -0.334 0.000 1.164 209 A CA 2.285 54.120 52.037 -0.336 0.000 0.643 209 A CB -1.291 17.794 19.000 0.143 0.000 0.806 209 A HN 0.376 nan 8.150 nan 0.000 0.451 210 T N -0.395 114.017 114.554 -0.235 0.000 2.698 210 T HA 0.097 4.445 4.350 -0.004 0.000 0.260 210 T C 2.288 176.771 174.700 -0.360 0.000 1.044 210 T CA 1.460 63.412 62.100 -0.246 0.000 1.149 210 T CB -0.439 68.315 68.868 -0.190 0.000 0.864 210 T HN 0.590 nan 8.240 nan 0.000 0.419 211 A N 1.522 124.015 122.820 -0.545 0.000 1.958 211 A HA -0.226 4.092 4.320 -0.004 0.000 0.221 211 A C 2.224 179.553 177.584 -0.425 0.000 1.178 211 A CA 2.342 54.006 52.037 -0.622 0.000 0.642 211 A CB -0.609 17.652 19.000 -1.232 0.000 0.816 211 A HN 0.477 nan 8.150 nan 0.000 0.453 212 R N -0.392 119.793 120.500 -0.525 0.000 2.062 212 R HA -0.131 4.207 4.340 -0.004 0.000 0.229 212 R C 2.298 178.436 176.300 -0.270 0.000 1.128 212 R CA 1.583 57.421 56.100 -0.435 0.000 0.960 212 R CB -0.327 29.535 30.300 -0.730 0.000 0.855 212 R HN 0.719 nan 8.270 nan 0.000 0.432 213 E N -0.061 119.979 120.200 -0.268 0.000 2.077 213 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 213 E C 1.812 178.343 176.600 -0.115 0.000 0.989 213 E CA 1.409 57.712 56.400 -0.162 0.000 0.800 213 E CB 0.064 29.676 29.700 -0.146 0.000 0.746 213 E HN 0.241 nan 8.360 nan 0.000 0.452 214 V N 1.028 120.862 119.914 -0.133 0.000 2.261 214 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 214 V C 2.398 178.463 176.094 -0.049 0.000 1.047 214 V CA 2.293 64.537 62.300 -0.092 0.000 1.015 214 V CB -0.727 31.029 31.823 -0.112 0.000 0.642 214 V HN 0.431 nan 8.190 nan 0.000 0.446 215 T N 0.472 115.007 114.554 -0.032 0.000 2.597 215 T HA -0.250 4.098 4.350 -0.004 0.000 0.267 215 T C 1.821 176.545 174.700 0.039 0.000 1.053 215 T CA 1.957 64.076 62.100 0.031 0.000 1.165 215 T CB -0.452 68.456 68.868 0.066 0.000 0.863 215 T HN 0.134 nan 8.240 nan 0.000 0.427 216 L N 1.145 122.368 121.223 0.000 0.000 1.971 216 L HA -0.075 4.263 4.340 -0.004 0.000 0.215 216 L C 2.466 179.382 176.870 0.077 0.000 1.072 216 L CA 1.723 56.581 54.840 0.030 0.000 0.758 216 L CB -1.042 41.008 42.059 -0.015 0.000 0.889 216 L HN 0.217 nan 8.230 nan 0.000 0.433 217 K N -1.066 119.348 120.400 0.022 0.000 2.000 217 K HA -0.219 4.099 4.320 -0.004 0.000 0.218 217 K C 1.900 178.512 176.600 0.020 0.000 1.053 217 K CA 2.392 58.686 56.287 0.012 0.000 0.946 217 K CB -0.373 32.117 32.500 -0.018 0.000 0.723 217 K HN 0.346 nan 8.250 nan 0.000 0.446 218 T N 1.007 115.567 114.554 0.010 0.000 2.803 218 T HA -0.177 4.171 4.350 -0.004 0.000 0.269 218 T C 1.423 176.129 174.700 0.011 0.000 1.052 218 T CA 1.351 63.447 62.100 -0.007 0.000 1.136 218 T CB -0.335 68.514 68.868 -0.031 0.000 0.864 218 T HN 0.233 nan 8.240 nan 0.000 0.467 219 F N 2.214 122.122 119.950 -0.069 0.000 2.051 219 F HA 0.006 4.531 4.527 -0.004 0.000 0.296 219 F C 2.485 178.254 175.800 -0.052 0.000 1.122 219 F CA 1.169 59.130 58.000 -0.065 0.000 1.201 219 F CB -0.793 38.172 39.000 -0.057 0.000 0.978 219 F HN 0.139 nan 8.300 nan 0.000 0.472 220 A N -0.365 122.468 122.820 0.021 0.000 1.972 220 A HA -0.163 4.154 4.320 -0.004 0.000 0.219 220 A C 2.027 179.549 177.584 -0.105 0.000 1.169 220 A CA 1.912 53.913 52.037 -0.059 0.000 0.635 220 A CB -0.710 18.320 19.000 0.051 0.000 0.810 220 A HN 0.623 nan 8.150 nan 0.000 0.446 221 E N -0.677 119.475 120.200 -0.080 0.000 2.364 221 E HA 0.007 4.355 4.350 -0.004 0.000 0.196 221 E C -0.235 176.317 176.600 -0.079 0.000 0.990 221 E CA -0.078 56.283 56.400 -0.065 0.000 0.886 221 E CB 0.081 29.758 29.700 -0.037 0.000 0.866 221 E HN 0.530 nan 8.360 nan 0.000 0.493 222 D N 1.580 121.914 120.400 -0.109 0.000 2.383 222 D HA -0.041 4.597 4.640 -0.004 0.000 0.252 222 D C -0.195 176.035 176.300 -0.115 0.000 1.166 222 D CA 0.121 54.060 54.000 -0.101 0.000 0.879 222 D CB 0.383 41.117 40.800 -0.110 0.000 1.164 222 D HN -0.084 nan 8.370 nan 0.000 0.462 223 N N 3.456 122.117 118.700 -0.065 0.000 2.895 223 N HA -0.054 4.683 4.740 -0.004 0.000 0.277 223 N C -0.561 174.922 175.510 -0.045 0.000 1.185 223 N CA -0.165 52.860 53.050 -0.040 0.000 1.106 223 N CB 0.064 38.557 38.487 0.010 0.000 1.422 223 N HN 0.264 nan 8.380 nan 0.000 0.521 224 S N 2.048 117.692 115.700 -0.093 0.000 2.885 224 S HA -0.039 4.428 4.470 -0.004 0.000 0.334 224 S C 1.336 175.893 174.600 -0.070 0.000 1.224 224 S CA 0.096 58.239 58.200 -0.096 0.000 1.080 224 S CB 0.393 63.509 63.200 -0.140 0.000 0.801 224 S HN 0.582 nan 8.310 nan 0.000 0.510 225 A N 4.297 127.065 122.820 -0.087 0.000 2.021 225 A HA 0.387 4.705 4.320 -0.004 0.000 0.216 225 A C 1.005 178.536 177.584 -0.088 0.000 1.163 225 A CA 0.810 52.758 52.037 -0.149 0.000 0.676 225 A CB -0.277 18.622 19.000 -0.169 0.000 0.818 225 A HN 1.585 nan 8.150 nan 0.000 0.453 226 S N -3.812 111.862 115.700 -0.044 0.000 2.643 226 S HA 0.330 4.797 4.470 -0.004 0.000 0.266 226 S C 0.329 174.885 174.600 -0.074 0.000 1.130 226 S CA 0.079 58.270 58.200 -0.014 0.000 0.817 226 S CB 0.597 63.824 63.200 0.044 0.000 1.107 226 S HN 0.242 nan 8.310 nan 0.000 0.471 227 V N 1.536 121.383 119.914 -0.113 0.000 2.379 227 V HA -0.099 4.019 4.120 -0.004 0.000 0.245 227 V C 2.687 178.746 176.094 -0.059 0.000 1.044 227 V CA 2.358 64.609 62.300 -0.080 0.000 1.036 227 V CB -1.159 30.608 31.823 -0.093 0.000 0.664 227 V HN 0.861 nan 8.190 nan 0.000 0.453 228 Q N 0.607 120.376 119.800 -0.052 0.000 2.029 228 Q HA -0.246 4.092 4.340 -0.004 0.000 0.209 228 Q C 2.346 178.339 176.000 -0.012 0.000 0.999 228 Q CA 2.510 58.300 55.803 -0.022 0.000 0.857 228 Q CB -0.927 27.803 28.738 -0.013 0.000 0.926 228 Q HN 0.630 nan 8.270 nan 0.000 0.415 229 A N -0.326 122.477 122.820 -0.029 0.000 1.948 229 A HA -0.223 4.094 4.320 -0.004 0.000 0.220 229 A C 2.215 179.790 177.584 -0.014 0.000 1.177 229 A CA 2.099 54.119 52.037 -0.029 0.000 0.636 229 A CB -0.902 18.065 19.000 -0.056 0.000 0.815 229 A HN 0.452 nan 8.150 nan 0.000 0.449 230 T N -0.500 114.026 114.554 -0.046 0.000 2.985 230 T HA 0.027 4.374 4.350 -0.004 0.000 0.266 230 T C 1.828 176.453 174.700 -0.125 0.000 1.076 230 T CA 1.423 63.481 62.100 -0.069 0.000 1.135 230 T CB -0.195 68.628 68.868 -0.074 0.000 0.890 230 T HN 0.457 nan 8.240 nan 0.000 0.480 231 M N -0.195 119.317 119.600 -0.146 0.000 2.123 231 M HA 0.045 4.522 4.480 -0.004 0.000 0.263 231 M C 2.094 178.258 176.300 -0.226 0.000 1.069 231 M CA 1.461 56.564 55.300 -0.328 0.000 1.133 231 M CB -0.447 32.027 32.600 -0.211 0.000 1.356 231 M HN 0.189 nan 8.290 nan 0.000 0.415 232 Y N 1.492 121.704 120.300 -0.147 0.000 2.165 232 Y HA -0.298 4.250 4.550 -0.004 0.000 0.286 232 Y C 2.088 177.935 175.900 -0.088 0.000 1.155 232 Y CA 1.870 59.919 58.100 -0.085 0.000 1.164 232 Y CB -0.064 38.363 38.460 -0.055 0.000 0.978 232 Y HN 0.077 nan 8.280 nan 0.000 0.513 233 K N -0.524 119.920 120.400 0.074 0.000 2.097 233 K HA -0.211 4.106 4.320 -0.004 0.000 0.206 233 K C 2.184 178.720 176.600 -0.107 0.000 1.049 233 K CA 1.832 58.121 56.287 0.004 0.000 0.933 233 K CB -0.257 32.247 32.500 0.006 0.000 0.717 233 K HN 0.382 nan 8.250 nan 0.000 0.442 234 M N 0.541 120.037 119.600 -0.173 0.000 2.067 234 M HA -0.200 4.277 4.480 -0.004 0.000 0.260 234 M C 2.296 178.523 176.300 -0.121 0.000 1.069 234 M CA 1.728 56.908 55.300 -0.201 0.000 1.117 234 M CB -0.225 32.081 32.600 -0.491 0.000 1.334 234 M HN 0.278 nan 8.290 nan 0.000 0.407 235 A N 0.085 122.817 122.820 -0.147 0.000 1.842 235 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 235 A C 1.860 179.330 177.584 -0.189 0.000 1.206 235 A CA 2.124 54.112 52.037 -0.082 0.000 0.630 235 A CB -1.162 17.729 19.000 -0.182 0.000 0.839 235 A HN 0.559 nan 8.150 nan 0.000 0.447 236 E N -0.600 119.403 120.200 -0.328 0.000 2.132 236 E HA -0.358 3.990 4.350 -0.004 0.000 0.218 236 E C 2.260 178.767 176.600 -0.156 0.000 1.058 236 E CA 2.278 58.517 56.400 -0.268 0.000 0.882 236 E CB -0.399 29.166 29.700 -0.225 0.000 0.774 236 E HN 0.794 nan 8.360 nan 0.000 0.467 237 Q N -0.163 119.561 119.800 -0.127 0.000 2.135 237 Q HA -0.166 4.172 4.340 -0.004 0.000 0.204 237 Q C 2.316 178.239 176.000 -0.127 0.000 0.981 237 Q CA 1.076 56.816 55.803 -0.106 0.000 0.856 237 Q CB -0.183 28.500 28.738 -0.091 0.000 0.902 237 Q HN 0.338 nan 8.270 nan 0.000 0.425 238 I N 0.595 121.075 120.570 -0.150 0.000 2.163 238 I HA -0.295 3.872 4.170 -0.004 0.000 0.240 238 I C 2.183 178.184 176.117 -0.193 0.000 1.081 238 I CA 1.135 62.312 61.300 -0.205 0.000 1.353 238 I CB -0.145 37.713 38.000 -0.236 0.000 1.054 238 I HN 0.162 nan 8.210 nan 0.000 0.407 239 L N 0.082 121.207 121.223 -0.164 0.000 1.990 239 L HA -0.284 4.053 4.340 -0.004 0.000 0.213 239 L C 2.695 179.495 176.870 -0.116 0.000 1.072 239 L CA 1.661 56.416 54.840 -0.141 0.000 0.755 239 L CB -0.863 41.120 42.059 -0.127 0.000 0.889 239 L HN 0.286 nan 8.230 nan 0.000 0.432 240 A N -0.735 122.023 122.820 -0.103 0.000 2.076 240 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 240 A C 2.248 179.787 177.584 -0.075 0.000 1.160 240 A CA 1.292 53.283 52.037 -0.076 0.000 0.653 240 A CB -0.391 18.570 19.000 -0.065 0.000 0.801 240 A HN 0.302 nan 8.150 nan 0.000 0.455 241 R N -1.462 118.978 120.500 -0.099 0.000 2.297 241 R HA 0.088 4.425 4.340 -0.004 0.000 0.197 241 R C 0.035 176.281 176.300 -0.091 0.000 0.943 241 R CA 0.495 56.539 56.100 -0.093 0.000 1.038 241 R CB 0.117 30.348 30.300 -0.117 0.000 0.957 241 R HN 0.621 nan 8.270 nan 0.000 0.484 242 Q N -0.390 119.345 119.800 -0.107 0.000 2.296 242 Q HA 0.101 4.439 4.340 -0.004 0.000 0.254 242 Q C -0.243 175.703 176.000 -0.090 0.000 0.936 242 Q CA -0.199 55.546 55.803 -0.098 0.000 0.834 242 Q CB 1.723 30.363 28.738 -0.163 0.000 1.340 242 Q HN -0.286 nan 8.270 nan 0.000 0.428 243 Q N 2.607 122.381 119.800 -0.043 0.000 2.083 243 Q HA 0.049 4.386 4.340 -0.004 0.000 0.198 243 Q C 0.904 176.885 176.000 -0.031 0.000 0.969 243 Q CA 1.308 57.092 55.803 -0.032 0.000 0.838 243 Q CB 0.050 28.784 28.738 -0.007 0.000 0.900 243 Q HN 0.811 nan 8.270 nan 0.000 0.436 244 L N 0.158 121.381 121.223 0.000 0.000 1.990 244 L HA -0.142 4.196 4.340 -0.004 0.000 0.213 244 L C 0.417 177.275 176.870 -0.020 0.000 1.072 244 L CA 1.002 55.876 54.840 0.056 0.000 0.755 244 L CB -1.018 41.225 42.059 0.307 0.000 0.889 244 L HN 0.205 nan 8.230 nan 0.000 0.432 245 I N 0.438 120.882 120.570 -0.209 0.000 2.826 245 I HA -0.152 4.016 4.170 -0.004 0.000 0.295 245 I C 1.707 177.745 176.117 -0.132 0.000 1.213 245 I CA 0.534 61.663 61.300 -0.285 0.000 1.436 245 I CB -0.358 37.425 38.000 -0.362 0.000 1.348 245 I HN 0.380 nan 8.210 nan 0.000 0.570 246 E N 2.379 122.527 120.200 -0.088 0.000 2.251 246 E HA 0.023 4.370 4.350 -0.004 0.000 0.194 246 E C 0.297 176.871 176.600 -0.044 0.000 0.964 246 E CA 0.664 57.034 56.400 -0.050 0.000 0.868 246 E CB 0.569 30.254 29.700 -0.026 0.000 0.828 246 E HN 0.851 nan 8.360 nan 0.000 0.481 247 T N -2.821 111.708 114.554 -0.042 0.000 2.816 247 T HA 0.565 4.912 4.350 -0.004 0.000 0.299 247 T C -1.029 173.664 174.700 -0.012 0.000 1.230 247 T CA -0.867 61.218 62.100 -0.026 0.000 1.007 247 T CB 2.071 70.935 68.868 -0.008 0.000 1.289 247 T HN -0.180 nan 8.240 nan 0.000 0.508 248 V N 1.085 120.998 119.914 -0.000 0.000 2.623 248 V HA 0.631 4.749 4.120 -0.004 0.000 0.304 248 V C -0.668 175.454 176.094 0.047 0.000 1.054 248 V CA -0.648 61.669 62.300 0.028 0.000 0.882 248 V CB 1.691 33.527 31.823 0.021 0.000 1.002 248 V HN 1.050 nan 8.190 nan 0.000 0.424 249 E N 3.055 123.264 120.200 0.016 0.000 2.199 249 E HA 0.604 4.952 4.350 -0.004 0.000 0.269 249 E C -2.050 174.520 176.600 -0.050 0.000 0.899 249 E CA -0.585 55.829 56.400 0.024 0.000 0.772 249 E CB 1.973 31.674 29.700 0.001 0.000 1.155 249 E HN 0.630 nan 8.360 nan 0.000 0.408 250 Y N 1.227 121.542 120.300 0.025 0.000 2.406 250 Y HA 0.312 4.860 4.550 -0.004 0.000 0.340 250 Y C -0.340 175.566 175.900 0.011 0.000 0.975 250 Y CA -0.536 57.577 58.100 0.022 0.000 1.056 250 Y CB 2.448 40.916 38.460 0.014 0.000 1.210 250 Y HN 0.324 nan 8.280 nan 0.000 0.448 251 S N 5.372 121.159 115.700 0.145 0.000 2.659 251 S HA 0.696 5.164 4.470 -0.004 0.000 0.312 251 S C -1.587 173.060 174.600 0.080 0.000 1.114 251 S CA -0.519 57.730 58.200 0.082 0.000 1.063 251 S CB 0.094 63.313 63.200 0.032 0.000 0.996 251 S HN 0.605 nan 8.310 nan 0.000 0.478 252 L N 6.813 128.073 121.223 0.061 0.000 2.376 252 L HA 0.568 4.905 4.340 -0.004 0.000 0.275 252 L C -2.412 174.449 176.870 -0.015 0.000 0.987 252 L CA -2.160 52.698 54.840 0.031 0.000 0.828 252 L CB 2.535 44.617 42.059 0.039 0.000 1.249 252 L HN 0.469 nan 8.230 nan 0.000 0.409 253 P HA 0.119 nan 4.420 nan 0.000 0.292 253 P C -1.045 176.190 177.300 -0.108 0.000 1.287 253 P CA -0.523 62.533 63.100 -0.074 0.000 0.800 253 P CB 1.279 32.935 31.700 -0.072 0.000 0.945 254 N N 3.439 122.041 118.700 -0.164 0.000 2.521 254 N HA 0.064 4.802 4.740 -0.004 0.000 0.236 254 N C -0.391 174.846 175.510 -0.455 0.000 1.067 254 N CA -0.104 52.810 53.050 -0.226 0.000 0.939 254 N CB -0.080 38.292 38.487 -0.191 0.000 1.201 254 N HN 0.150 nan 8.380 nan 0.000 0.511 255 K N 3.751 123.998 120.400 -0.255 0.000 2.278 255 K HA 0.071 4.389 4.320 -0.004 0.000 0.289 255 K C -0.278 176.253 176.600 -0.115 0.000 1.080 255 K CA -0.380 55.778 56.287 -0.215 0.000 0.934 255 K CB 0.157 32.644 32.500 -0.022 0.000 1.093 255 K HN 0.532 nan 8.250 nan 0.000 0.459 256 H N 2.596 121.665 119.070 -0.003 0.000 2.803 256 H HA 0.017 4.571 4.556 -0.004 0.000 0.330 256 H C -0.444 174.836 175.328 -0.081 0.000 1.057 256 H CA 0.215 56.270 56.048 0.012 0.000 1.458 256 H CB 0.130 29.833 29.762 -0.099 0.000 1.470 256 H HN 0.331 nan 8.280 nan 0.000 0.560 257 Y N 2.487 122.855 120.300 0.114 0.000 2.328 257 Y HA 0.187 4.734 4.550 -0.004 0.000 0.337 257 Y C -0.255 175.942 175.900 0.495 0.000 0.966 257 Y CA -0.754 57.428 58.100 0.136 0.000 1.136 257 Y CB 0.592 39.010 38.460 -0.070 0.000 1.170 257 Y HN 0.398 nan 8.280 nan 0.000 0.470 258 F N 2.214 122.359 119.950 0.326 0.000 2.421 258 F HA 0.353 4.877 4.527 -0.004 0.000 0.337 258 F C 0.626 176.676 175.800 0.418 0.000 1.105 258 F CA -1.952 56.241 58.000 0.323 0.000 1.049 258 F CB 1.092 40.189 39.000 0.162 0.000 1.139 258 F HN 0.474 nan 8.300 nan 0.000 0.479 259 E N 3.251 123.717 120.200 0.443 0.000 2.383 259 E HA 0.299 4.647 4.350 -0.004 0.000 0.264 259 E C -0.825 175.790 176.600 0.026 0.000 1.050 259 E CA -0.157 56.266 56.400 0.039 0.000 0.896 259 E CB 1.205 30.910 29.700 0.007 0.000 0.982 259 E HN 0.355 nan 8.360 nan 0.000 0.424 260 I N 1.813 122.334 120.570 -0.083 0.000 2.355 260 I HA 0.077 4.245 4.170 -0.004 0.000 0.288 260 I C -0.263 175.865 176.117 0.017 0.000 0.999 260 I CA -0.718 60.592 61.300 0.017 0.000 1.163 260 I CB 1.249 39.272 38.000 0.037 0.000 1.316 260 I HN 0.349 nan 8.210 nan 0.000 0.454 261 D N 6.978 127.429 120.400 0.084 0.000 2.344 261 D HA 0.188 4.826 4.640 -0.004 0.000 0.253 261 D C 0.449 176.857 176.300 0.180 0.000 1.255 261 D CA 0.265 54.328 54.000 0.105 0.000 0.894 261 D CB 0.864 41.742 40.800 0.130 0.000 1.067 261 D HN 0.469 nan 8.370 nan 0.000 0.492 262 L N 2.797 124.021 121.223 0.002 0.000 2.667 262 L HA 0.029 4.367 4.340 -0.004 0.000 0.232 262 L C 2.182 178.796 176.870 -0.427 0.000 1.138 262 L CA -0.048 54.642 54.840 -0.250 0.000 0.921 262 L CB -0.065 41.864 42.059 -0.218 0.000 1.180 262 L HN 0.354 nan 8.230 nan 0.000 0.487 263 S N 0.815 116.424 115.700 -0.150 0.000 2.419 263 S HA -0.198 4.269 4.470 -0.004 0.000 0.235 263 S C 1.763 176.319 174.600 -0.074 0.000 1.019 263 S CA 0.773 58.918 58.200 -0.092 0.000 0.982 263 S CB -0.498 62.707 63.200 0.008 0.000 0.789 263 S HN 0.705 nan 8.310 nan 0.000 0.490 264 W N 1.247 122.577 121.300 0.051 0.000 2.611 264 W HA 0.164 4.822 4.660 -0.004 0.000 0.251 264 W C 0.614 177.182 176.519 0.081 0.000 1.265 264 W CA 0.331 57.708 57.345 0.052 0.000 1.295 264 W CB -1.120 28.371 29.460 0.052 0.000 1.129 264 W HN 0.515 nan 8.180 nan 0.000 0.630 265 H N 1.660 120.298 119.070 -0.720 0.000 2.718 265 H HA 0.248 4.802 4.556 -0.004 0.000 0.295 265 H C 0.571 175.682 175.328 -0.360 0.000 1.051 265 H CA -0.786 54.851 56.048 -0.685 0.000 1.260 265 H CB 0.245 29.222 29.762 -1.308 0.000 1.403 265 H HN -0.031 nan 8.280 nan 0.000 0.488 266 K N 3.716 123.831 120.400 -0.475 0.000 3.012 266 K HA -0.216 4.101 4.320 -0.004 0.000 0.259 266 K C 0.717 177.202 176.600 -0.192 0.000 0.989 266 K CA 0.720 56.810 56.287 -0.330 0.000 0.728 266 K CB -1.609 30.647 32.500 -0.406 0.000 1.260 266 K HN 1.126 nan 8.250 nan 0.000 0.480 267 G N 0.482 109.192 108.800 -0.150 0.000 2.395 267 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.300 267 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.300 267 G C -0.026 174.815 174.900 -0.098 0.000 0.998 267 G CA 0.098 45.141 45.100 -0.095 0.000 1.046 267 G HN 0.228 nan 8.290 nan 0.000 0.513 268 L N 0.104 121.247 121.223 -0.134 0.000 2.410 268 L HA 0.363 4.701 4.340 -0.004 0.000 0.273 268 L C 0.444 177.263 176.870 -0.085 0.000 1.152 268 L CA -0.139 54.636 54.840 -0.108 0.000 0.855 268 L CB 1.080 43.060 42.059 -0.131 0.000 1.129 268 L HN 0.302 nan 8.230 nan 0.000 0.463 269 Q N 3.807 123.572 119.800 -0.059 0.000 2.421 269 Q HA 0.232 4.570 4.340 -0.004 0.000 0.242 269 Q C -0.054 175.918 176.000 -0.047 0.000 1.024 269 Q CA 0.192 55.969 55.803 -0.043 0.000 0.891 269 Q CB 0.470 29.192 28.738 -0.028 0.000 1.222 269 Q HN 0.529 nan 8.270 nan 0.000 0.483 270 N N 0.894 119.560 118.700 -0.056 0.000 2.305 270 N HA 0.031 4.769 4.740 -0.004 0.000 0.248 270 N C -1.080 174.370 175.510 -0.100 0.000 1.290 270 N CA 0.064 53.063 53.050 -0.084 0.000 0.873 270 N CB 0.836 39.261 38.487 -0.103 0.000 1.261 270 N HN 0.460 nan 8.380 nan 0.000 0.504 271 T N -4.156 110.369 114.554 -0.048 0.000 2.930 271 T HA 0.759 5.107 4.350 -0.004 0.000 0.290 271 T C 0.955 175.666 174.700 0.019 0.000 1.052 271 T CA -0.040 62.046 62.100 -0.024 0.000 1.017 271 T CB 1.628 70.495 68.868 -0.001 0.000 1.137 271 T HN 0.213 nan 8.240 nan 0.000 0.511 272 G N 1.998 110.834 108.800 0.060 0.000 2.611 272 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.301 272 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.301 272 G C 0.704 175.660 174.900 0.093 0.000 1.233 272 G CA 0.763 45.917 45.100 0.090 0.000 0.993 272 G HN 0.994 nan 8.290 nan 0.000 0.553 273 K N 1.131 121.574 120.400 0.072 0.000 2.519 273 K HA 0.052 4.370 4.320 -0.004 0.000 0.196 273 K C 2.007 178.639 176.600 0.055 0.000 1.041 273 K CA 1.644 57.972 56.287 0.067 0.000 0.954 273 K CB -0.327 32.200 32.500 0.045 0.000 0.774 273 K HN 0.484 nan 8.250 nan 0.000 0.480 274 N N -0.486 118.236 118.700 0.037 0.000 2.236 274 N HA 0.137 4.875 4.740 -0.004 0.000 0.196 274 N C -0.623 174.890 175.510 0.005 0.000 1.114 274 N CA 0.014 53.075 53.050 0.018 0.000 0.859 274 N CB 0.660 39.147 38.487 -0.000 0.000 0.982 274 N HN 0.041 nan 8.380 nan 0.000 0.493 275 A N 1.007 123.834 122.820 0.011 0.000 2.561 275 A HA -0.007 4.311 4.320 -0.004 0.000 0.251 275 A C 0.707 178.297 177.584 0.009 0.000 1.062 275 A CA 0.594 52.587 52.037 -0.074 0.000 0.761 275 A CB 0.157 19.139 19.000 -0.029 0.000 0.986 275 A HN 0.356 nan 8.150 nan 0.000 0.510 276 E N 1.473 121.625 120.200 -0.079 0.000 2.571 276 E HA 0.136 4.484 4.350 -0.004 0.000 0.204 276 E C -0.662 175.987 176.600 0.082 0.000 0.851 276 E CA 0.071 56.507 56.400 0.061 0.000 1.358 276 E CB 0.755 30.476 29.700 0.035 0.000 1.327 276 E HN 0.469 nan 8.360 nan 0.000 0.665 277 V N 2.573 122.432 119.914 -0.092 0.000 2.370 277 V HA 0.355 4.472 4.120 -0.004 0.000 0.283 277 V C -0.889 175.094 176.094 -0.185 0.000 1.023 277 V CA -0.308 61.984 62.300 -0.014 0.000 0.857 277 V CB 0.570 32.390 31.823 -0.006 0.000 0.985 277 V HN 0.045 nan 8.190 nan 0.000 0.443 278 F N 2.151 122.186 119.950 0.142 0.000 2.594 278 F HA 0.809 5.333 4.527 -0.004 0.000 0.335 278 F C 0.428 176.305 175.800 0.128 0.000 1.058 278 F CA -0.942 57.165 58.000 0.177 0.000 0.981 278 F CB 1.804 40.969 39.000 0.275 0.000 1.289 278 F HN 0.444 nan 8.300 nan 0.000 0.490 279 A N 2.451 125.461 122.820 0.317 0.000 2.316 279 A HA 0.668 4.986 4.320 -0.004 0.000 0.324 279 A C -2.771 174.777 177.584 -0.059 0.000 1.375 279 A CA -1.758 50.352 52.037 0.122 0.000 0.882 279 A CB -0.155 18.919 19.000 0.123 0.000 1.152 279 A HN 0.332 nan 8.150 nan 0.000 0.512 280 P HA 0.106 nan 4.420 nan 0.000 0.265 280 P C -0.647 176.390 177.300 -0.438 0.000 1.193 280 P CA 0.328 62.986 63.100 -0.737 0.000 0.765 280 P CB 0.551 31.859 31.700 -0.652 0.000 0.823 281 Q N 1.609 121.119 119.800 -0.484 0.000 2.307 281 Q HA 0.238 4.576 4.340 -0.004 0.000 0.262 281 Q C 0.796 176.643 176.000 -0.255 0.000 0.961 281 Q CA -0.255 55.333 55.803 -0.358 0.000 0.882 281 Q CB 1.489 29.927 28.738 -0.500 0.000 1.264 281 Q HN 0.361 nan 8.270 nan 0.000 0.446 282 S N 1.771 117.367 115.700 -0.174 0.000 2.428 282 S HA -0.089 4.379 4.470 -0.004 0.000 0.230 282 S C 0.177 174.716 174.600 -0.102 0.000 1.014 282 S CA 1.305 59.432 58.200 -0.121 0.000 0.957 282 S CB 0.037 63.186 63.200 -0.085 0.000 0.784 282 S HN 0.796 nan 8.310 nan 0.000 0.499 283 D N -1.350 118.992 120.400 -0.097 0.000 2.783 283 D HA 0.399 5.037 4.640 -0.004 0.000 0.253 283 D C -3.275 173.002 176.300 -0.038 0.000 1.206 283 D CA -1.290 52.676 54.000 -0.057 0.000 0.740 283 D CB -0.040 40.736 40.800 -0.040 0.000 1.313 283 D HN -0.175 nan 8.370 nan 0.000 0.427 284 P HA 0.394 nan 4.420 nan 0.000 0.293 284 P C -0.737 176.591 177.300 0.046 0.000 1.298 284 P CA -0.612 62.504 63.100 0.027 0.000 0.757 284 P CB 0.287 32.020 31.700 0.054 0.000 1.262 285 N N -2.321 116.393 118.700 0.024 0.000 2.494 285 N HA 0.361 5.098 4.740 -0.004 0.000 0.270 285 N C -0.710 174.790 175.510 -0.017 0.000 1.285 285 N CA -0.750 52.251 53.050 -0.083 0.000 0.812 285 N CB 1.550 39.938 38.487 -0.165 0.000 1.557 285 N HN 0.386 nan 8.380 nan 0.000 0.487 286 G N 0.062 108.806 108.800 -0.092 0.000 2.444 286 G HA2 0.483 4.441 3.960 -0.004 0.000 0.268 286 G HA3 0.483 4.441 3.960 -0.004 0.000 0.268 286 G C -1.020 173.842 174.900 -0.065 0.000 1.203 286 G CA -0.345 44.743 45.100 -0.020 0.000 0.835 286 G HN 0.435 nan 8.290 nan 0.000 0.543 287 L N 1.930 123.131 121.223 -0.037 0.000 2.381 287 L HA 0.741 5.078 4.340 -0.004 0.000 0.274 287 L C -0.973 175.883 176.870 -0.023 0.000 0.988 287 L CA -0.948 53.873 54.840 -0.031 0.000 0.824 287 L CB 1.695 43.742 42.059 -0.021 0.000 1.263 287 L HN 0.412 nan 8.230 nan 0.000 0.410 288 I N 5.101 125.661 120.570 -0.017 0.000 2.497 288 I HA 0.404 4.571 4.170 -0.004 0.000 0.284 288 I C -0.637 175.492 176.117 0.021 0.000 1.060 288 I CA -0.238 61.058 61.300 -0.007 0.000 1.071 288 I CB 1.552 39.535 38.000 -0.027 0.000 1.216 288 I HN 0.527 nan 8.210 nan 0.000 0.442 289 K N 4.755 125.173 120.400 0.030 0.000 2.306 289 K HA 0.951 5.269 4.320 -0.004 0.000 0.236 289 K C -1.032 175.605 176.600 0.063 0.000 1.013 289 K CA -0.957 55.363 56.287 0.054 0.000 0.857 289 K CB 2.618 35.142 32.500 0.040 0.000 1.214 289 K HN 0.645 nan 8.250 nan 0.000 0.449 290 C N -0.573 118.779 119.300 0.086 0.000 3.244 290 C HA 0.270 4.728 4.460 -0.004 0.000 0.442 290 C C -1.226 173.825 174.990 0.103 0.000 0.949 290 C CA -0.634 58.438 59.018 0.090 0.000 1.132 290 C CB 0.510 28.310 27.740 0.100 0.000 1.561 290 C HN 0.822 nan 8.230 nan 0.000 0.639 291 T N 3.998 118.599 114.554 0.077 0.000 2.837 291 T HA 0.627 4.974 4.350 -0.004 0.000 0.285 291 T C -0.170 174.567 174.700 0.062 0.000 0.984 291 T CA -0.469 61.669 62.100 0.063 0.000 1.049 291 T CB 1.491 70.383 68.868 0.040 0.000 0.947 291 T HN 0.986 nan 8.240 nan 0.000 0.472 292 V N 2.819 122.753 119.914 0.034 0.000 2.349 292 V HA 0.669 4.787 4.120 -0.004 0.000 0.284 292 V C 0.689 176.768 176.094 -0.026 0.000 1.014 292 V CA -0.728 61.568 62.300 -0.008 0.000 0.826 292 V CB 1.148 32.895 31.823 -0.126 0.000 1.009 292 V HN 1.071 nan 8.190 nan 0.000 0.431 293 G N 4.221 113.021 108.800 -0.001 0.000 2.613 293 G HA2 0.711 4.669 3.960 -0.004 0.000 0.303 293 G HA3 0.711 4.669 3.960 -0.004 0.000 0.303 293 G C -0.578 174.317 174.900 -0.008 0.000 1.312 293 G CA -1.003 44.092 45.100 -0.008 0.000 1.036 293 G HN 0.631 nan 8.290 nan 0.000 0.513 294 R N -0.722 119.772 120.500 -0.010 0.000 2.540 294 R HA 0.768 5.105 4.340 -0.004 0.000 0.287 294 R C 0.150 176.456 176.300 0.009 0.000 0.980 294 R CA 0.343 56.440 56.100 -0.004 0.000 0.966 294 R CB 1.457 31.748 30.300 -0.016 0.000 1.106 294 R HN 0.923 nan 8.270 nan 0.000 0.480 295 S N 0.000 115.710 115.700 0.017 0.000 2.498 295 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 295 S CA 0.000 nan 58.200 nan 0.000 1.107 295 S CB 0.000 nan 63.200 nan 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517