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 2br2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.824 118.522 115.700 -0.002 0.000 2.462 2 S HA 0.937 5.407 4.470 0.000 0.000 0.294 2 S C -0.823 173.776 174.600 -0.003 0.000 1.144 2 S CA 0.028 58.226 58.200 -0.002 0.000 1.088 2 S CB 0.787 63.985 63.200 -0.002 0.000 1.009 2 S HN 0.797 nan 8.310 nan 0.000 0.484 3 S N 2.945 118.643 115.700 -0.004 0.000 2.569 3 S HA 0.517 4.987 4.470 0.000 0.000 0.280 3 S C -0.620 173.977 174.600 -0.006 0.000 1.111 3 S CA -0.963 57.234 58.200 -0.005 0.000 0.887 3 S CB 0.915 64.112 63.200 -0.005 0.000 1.095 3 S HN 0.644 nan 8.310 nan 0.000 0.476 4 T N 4.098 118.648 114.554 -0.006 0.000 2.778 4 T HA 0.189 4.539 4.350 0.000 0.000 0.282 4 T C -2.178 172.515 174.700 -0.010 0.000 0.983 4 T CA -0.304 61.791 62.100 -0.007 0.000 1.193 4 T CB -0.812 68.052 68.868 -0.007 0.000 0.938 4 T HN 0.530 nan 8.240 nan 0.000 0.523 5 P HA 0.085 nan 4.420 nan 0.000 0.262 5 P C 0.713 178.001 177.300 -0.020 0.000 1.199 5 P CA -0.124 62.964 63.100 -0.019 0.000 0.763 5 P CB 0.668 32.353 31.700 -0.025 0.000 0.790 6 S N 2.290 117.979 115.700 -0.019 0.000 2.527 6 S HA -0.117 4.353 4.470 0.000 0.000 0.222 6 S C 1.199 175.786 174.600 -0.022 0.000 0.985 6 S CA 0.411 58.600 58.200 -0.018 0.000 0.921 6 S CB -0.755 62.437 63.200 -0.014 0.000 0.772 6 S HN 0.472 nan 8.310 nan 0.000 0.529 7 N N 1.242 119.925 118.700 -0.028 0.000 2.463 7 N HA -0.031 4.709 4.740 0.000 0.000 0.181 7 N C 0.455 175.941 175.510 -0.040 0.000 1.078 7 N CA 0.041 53.071 53.050 -0.034 0.000 0.902 7 N CB -0.875 37.588 38.487 -0.040 0.000 0.970 7 N HN 0.541 nan 8.380 nan 0.000 0.451 8 Q N 1.036 120.813 119.800 -0.038 0.000 3.873 8 Q HA -0.174 4.166 4.340 0.000 0.000 0.395 8 Q C -0.772 175.208 176.000 -0.034 0.000 1.065 8 Q CA 0.420 56.202 55.803 -0.036 0.000 1.207 8 Q CB -0.121 28.602 28.738 -0.025 0.000 1.185 8 Q HN 0.405 nan 8.270 nan 0.000 0.527 9 N N 3.397 122.073 118.700 -0.041 0.000 3.050 9 N HA 0.075 4.815 4.740 0.000 0.000 0.289 9 N C 0.244 175.739 175.510 -0.025 0.000 1.209 9 N CA 0.473 53.502 53.050 -0.035 0.000 1.154 9 N CB -0.246 38.215 38.487 -0.044 0.000 1.444 9 N HN 0.528 nan 8.380 nan 0.000 0.529 10 I N 1.372 121.929 120.570 -0.021 0.000 2.741 10 I HA 0.093 4.263 4.170 0.000 0.000 0.288 10 I C 0.610 176.718 176.117 -0.015 0.000 1.192 10 I CA 0.083 61.373 61.300 -0.016 0.000 1.426 10 I CB -0.421 37.571 38.000 -0.014 0.000 1.367 10 I HN 0.456 nan 8.210 nan 0.000 0.563 11 I N 8.050 128.611 120.570 -0.014 0.000 2.355 11 I HA 0.595 4.765 4.170 0.000 0.000 0.288 11 I C -2.020 174.087 176.117 -0.017 0.000 0.999 11 I CA -2.077 59.213 61.300 -0.016 0.000 1.163 11 I CB 1.613 39.603 38.000 -0.017 0.000 1.316 11 I HN 0.646 nan 8.210 nan 0.000 0.454 12 P HA 0.132 nan 4.420 nan 0.000 0.265 12 P C 0.877 178.165 177.300 -0.020 0.000 1.187 12 P CA -0.029 63.061 63.100 -0.017 0.000 0.766 12 P CB 0.595 32.285 31.700 -0.017 0.000 0.820 13 I N 1.517 122.077 120.570 -0.016 0.000 2.248 13 I HA -0.303 3.868 4.170 0.000 0.000 0.248 13 I C 1.738 177.841 176.117 -0.023 0.000 1.107 13 I CA 1.487 62.777 61.300 -0.017 0.000 1.373 13 I CB -0.692 37.301 38.000 -0.011 0.000 1.055 13 I HN 0.322 nan 8.210 nan 0.000 0.418 14 I N 0.537 121.093 120.570 -0.022 0.000 2.286 14 I HA -0.262 3.908 4.170 0.000 0.000 0.248 14 I C 2.498 178.594 176.117 -0.036 0.000 1.115 14 I CA 1.641 62.926 61.300 -0.025 0.000 1.392 14 I CB -0.648 37.340 38.000 -0.021 0.000 1.065 14 I HN 0.127 nan 8.210 nan 0.000 0.418 15 K N 0.848 121.225 120.400 -0.038 0.000 2.116 15 K HA -0.157 4.163 4.320 0.000 0.000 0.203 15 K C 2.243 178.800 176.600 -0.072 0.000 1.052 15 K CA 0.912 57.169 56.287 -0.050 0.000 0.952 15 K CB 0.013 32.489 32.500 -0.041 0.000 0.729 15 K HN 0.193 nan 8.250 nan 0.000 0.446 16 K N 1.214 121.576 120.400 -0.064 0.000 2.057 16 K HA -0.191 4.129 4.320 0.000 0.000 0.207 16 K C 1.621 178.157 176.600 -0.106 0.000 1.049 16 K CA 1.683 57.920 56.287 -0.083 0.000 0.931 16 K CB 0.064 32.535 32.500 -0.048 0.000 0.714 16 K HN 0.168 nan 8.250 nan 0.000 0.440 17 E N 0.083 120.239 120.200 -0.072 0.000 2.110 17 E HA -0.149 4.201 4.350 0.000 0.000 0.193 17 E C 2.003 178.545 176.600 -0.096 0.000 0.988 17 E CA 1.536 57.897 56.400 -0.067 0.000 0.804 17 E CB 0.050 29.728 29.700 -0.037 0.000 0.745 17 E HN 0.286 nan 8.360 nan 0.000 0.458 18 S N 0.951 116.592 115.700 -0.099 0.000 2.359 18 S HA -0.191 4.279 4.470 0.000 0.000 0.224 18 S C 2.064 176.557 174.600 -0.178 0.000 1.035 18 S CA 1.110 59.245 58.200 -0.108 0.000 1.018 18 S CB -0.281 62.866 63.200 -0.088 0.000 0.876 18 S HN 0.208 nan 8.310 nan 0.000 0.448 19 I N 1.162 121.579 120.570 -0.255 0.000 2.252 19 I HA -0.118 4.052 4.170 0.000 0.000 0.245 19 I C 2.210 177.892 176.117 -0.725 0.000 1.102 19 I CA 0.821 61.841 61.300 -0.466 0.000 1.385 19 I CB -0.465 37.244 38.000 -0.485 0.000 1.064 19 I HN 0.132 nan 8.210 nan 0.000 0.414 20 V N 0.079 119.691 119.914 -0.505 0.000 2.407 20 V HA -0.248 3.872 4.120 0.000 0.000 0.248 20 V C 2.508 178.476 176.094 -0.211 0.000 1.055 20 V CA 2.010 64.091 62.300 -0.365 0.000 1.049 20 V CB -0.527 31.250 31.823 -0.076 0.000 0.662 20 V HN 0.373 nan 8.190 nan 0.000 0.455 21 S N 0.046 115.657 115.700 -0.147 0.000 2.399 21 S HA -0.116 4.354 4.470 0.000 0.000 0.231 21 S C 1.865 176.418 174.600 -0.079 0.000 1.022 21 S CA 1.438 59.593 58.200 -0.076 0.000 0.983 21 S CB -0.301 62.866 63.200 -0.056 0.000 0.803 21 S HN 0.477 nan 8.310 nan 0.000 0.480 22 L N -0.087 121.065 121.223 -0.117 0.000 2.044 22 L HA -0.036 4.305 4.340 0.000 0.000 0.205 22 L C 2.176 179.063 176.870 0.029 0.000 1.075 22 L CA 0.946 55.760 54.840 -0.044 0.000 0.747 22 L CB -0.573 41.463 42.059 -0.038 0.000 0.903 22 L HN 0.230 nan 8.230 nan 0.000 0.435 23 F N 0.676 120.448 119.950 -0.296 0.000 2.154 23 F HA -0.263 4.264 4.527 0.000 0.000 0.301 23 F C 2.680 178.104 175.800 -0.626 0.000 1.087 23 F CA 1.359 59.037 58.000 -0.538 0.000 1.274 23 F CB -0.855 37.622 39.000 -0.871 0.000 1.009 23 F HN 0.255 nan 8.300 nan 0.000 0.485 24 E N 0.393 120.429 120.200 -0.272 0.000 2.204 24 E HA -0.176 4.174 4.350 0.000 0.000 0.194 24 E C 1.382 177.991 176.600 0.014 0.000 0.989 24 E CA 0.794 57.162 56.400 -0.054 0.000 0.824 24 E CB 0.108 29.859 29.700 0.084 0.000 0.756 24 E HN 0.217 nan 8.360 nan 0.000 0.477 25 K N -0.504 119.890 120.400 -0.010 0.000 2.417 25 K HA 0.083 4.403 4.320 0.000 0.000 0.196 25 K C 0.881 177.481 176.600 -0.001 0.000 1.023 25 K CA 0.646 56.937 56.287 0.006 0.000 1.122 25 K CB 0.616 33.119 32.500 0.005 0.000 0.850 25 K HN 0.245 nan 8.250 nan 0.000 0.521 26 G N 2.132 110.918 108.800 -0.024 0.000 2.176 26 G HA2 -0.279 3.682 3.960 0.000 0.000 0.252 26 G HA3 -0.279 3.682 3.960 0.000 0.000 0.252 26 G C -0.017 174.864 174.900 -0.033 0.000 1.024 26 G CA 0.497 45.574 45.100 -0.037 0.000 0.755 26 G HN 0.420 nan 8.290 nan 0.000 0.507 27 I N -1.312 119.257 120.570 -0.001 0.000 3.074 27 I HA 0.782 4.952 4.170 0.000 0.000 0.310 27 I C 0.028 176.208 176.117 0.105 0.000 1.153 27 I CA -1.640 59.674 61.300 0.023 0.000 0.993 27 I CB 1.405 39.417 38.000 0.019 0.000 1.237 27 I HN 0.112 nan 8.210 nan 0.000 0.443 28 R N 3.014 123.572 120.500 0.098 0.000 2.923 28 R HA 0.417 4.757 4.340 0.000 0.000 0.252 28 R C 0.370 176.724 176.300 0.090 0.000 1.130 28 R CA -0.727 55.480 56.100 0.179 0.000 1.043 28 R CB 1.109 31.506 30.300 0.163 0.000 1.205 28 R HN 0.624 nan 8.270 nan 0.000 0.495 29 Q N 0.924 120.770 119.800 0.076 0.000 2.062 29 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 29 Q C 0.992 177.007 176.000 0.026 0.000 0.996 29 Q CA 2.300 58.119 55.803 0.027 0.000 0.859 29 Q CB -0.138 28.608 28.738 0.014 0.000 0.920 29 Q HN 0.612 nan 8.270 nan 0.000 0.415 30 D N -1.639 118.782 120.400 0.034 0.000 2.349 30 D HA 0.037 4.677 4.640 0.000 0.000 0.224 30 D C 1.016 177.330 176.300 0.022 0.000 1.029 30 D CA 0.869 54.884 54.000 0.025 0.000 0.879 30 D CB 0.144 40.960 40.800 0.026 0.000 0.906 30 D HN 0.401 nan 8.370 nan 0.000 0.528 31 G N 0.775 109.590 108.800 0.025 0.000 2.175 31 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 31 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 31 G C 0.373 175.281 174.900 0.014 0.000 0.982 31 G CA 0.071 45.182 45.100 0.018 0.000 0.641 31 G HN 0.729 nan 8.290 nan 0.000 0.527 32 R N 0.426 120.934 120.500 0.013 0.000 2.577 32 R HA 0.718 5.058 4.340 0.000 0.000 0.269 32 R C 0.239 176.530 176.300 -0.016 0.000 1.084 32 R CA -0.555 55.546 56.100 0.001 0.000 1.163 32 R CB 1.035 31.336 30.300 0.001 0.000 1.100 32 R HN 0.163 nan 8.270 nan 0.000 0.547 33 K N 0.599 120.984 120.400 -0.026 0.000 2.138 33 K HA 0.101 4.421 4.320 0.000 0.000 0.251 33 K C 1.266 177.811 176.600 -0.092 0.000 1.015 33 K CA -0.342 55.916 56.287 -0.048 0.000 0.917 33 K CB 0.575 33.055 32.500 -0.033 0.000 1.021 33 K HN 0.502 nan 8.250 nan 0.000 0.485 34 L N 0.786 121.928 121.223 -0.134 0.000 2.265 34 L HA -0.151 4.189 4.340 0.000 0.000 0.215 34 L C 1.923 178.705 176.870 -0.146 0.000 1.117 34 L CA 1.350 56.063 54.840 -0.212 0.000 0.782 34 L CB -0.713 41.201 42.059 -0.243 0.000 0.914 34 L HN 0.819 nan 8.230 nan 0.000 0.441 35 T N -5.751 108.751 114.554 -0.087 0.000 3.069 35 T HA 0.122 4.472 4.350 0.000 0.000 0.252 35 T C 0.417 175.103 174.700 -0.024 0.000 1.053 35 T CA -0.497 61.571 62.100 -0.053 0.000 0.964 35 T CB -0.076 68.774 68.868 -0.029 0.000 1.005 35 T HN -0.039 nan 8.240 nan 0.000 0.532 36 D N 1.291 121.670 120.400 -0.035 0.000 2.302 36 D HA 0.336 4.976 4.640 0.000 0.000 0.248 36 D C -0.633 175.660 176.300 -0.011 0.000 1.094 36 D CA -0.372 53.635 54.000 0.013 0.000 0.897 36 D CB 0.594 41.398 40.800 0.007 0.000 1.200 36 D HN 0.256 nan 8.370 nan 0.000 0.429 37 Y N 1.020 121.318 120.300 -0.003 0.000 2.300 37 Y HA 0.190 4.740 4.550 0.000 0.000 0.328 37 Y C 1.496 177.400 175.900 0.006 0.000 1.270 37 Y CA -0.041 58.062 58.100 0.005 0.000 1.352 37 Y CB 0.820 39.285 38.460 0.008 0.000 1.286 37 Y HN 0.100 nan 8.280 nan 0.000 0.536 38 R N 2.367 122.959 120.500 0.154 0.000 2.726 38 R HA 0.204 4.544 4.340 0.000 0.000 0.272 38 R C -2.365 174.014 176.300 0.132 0.000 1.097 38 R CA -1.559 54.606 56.100 0.108 0.000 1.198 38 R CB -0.318 30.024 30.300 0.069 0.000 1.114 38 R HN 0.391 nan 8.270 nan 0.000 0.550 39 P HA -0.022 nan 4.420 nan 0.000 0.268 39 P C -1.200 176.139 177.300 0.065 0.000 1.204 39 P CA -0.020 63.123 63.100 0.071 0.000 0.768 39 P CB 0.457 32.187 31.700 0.050 0.000 0.842 40 L N 2.866 124.128 121.223 0.064 0.000 2.333 40 L HA 0.521 4.861 4.340 0.000 0.000 0.280 40 L C -0.573 176.295 176.870 -0.005 0.000 1.004 40 L CA 0.042 54.893 54.840 0.018 0.000 0.820 40 L CB 1.450 43.511 42.059 0.003 0.000 1.247 40 L HN 0.169 nan 8.230 nan 0.000 0.416 41 S N 5.818 121.467 115.700 -0.085 0.000 2.472 41 S HA 0.757 5.227 4.470 0.000 0.000 0.303 41 S C -0.587 173.838 174.600 -0.292 0.000 1.099 41 S CA -0.414 57.715 58.200 -0.119 0.000 1.077 41 S CB 1.138 64.312 63.200 -0.043 0.000 1.031 41 S HN 0.529 nan 8.310 nan 0.000 0.487 42 I N 2.333 122.653 120.570 -0.417 0.000 2.478 42 I HA 0.314 4.484 4.170 0.000 0.000 0.287 42 I C -0.639 175.432 176.117 -0.077 0.000 1.042 42 I CA -0.434 60.681 61.300 -0.308 0.000 1.067 42 I CB 2.320 40.040 38.000 -0.466 0.000 1.233 42 I HN 0.420 nan 8.210 nan 0.000 0.431 43 T N 6.933 121.467 114.554 -0.035 0.000 2.788 43 T HA 0.530 4.880 4.350 0.000 0.000 0.296 43 T C 0.012 174.757 174.700 0.075 0.000 1.009 43 T CA -0.447 61.681 62.100 0.048 0.000 0.949 43 T CB 0.670 69.584 68.868 0.078 0.000 0.946 43 T HN 0.258 nan 8.240 nan 0.000 0.453 44 L N 2.403 123.674 121.223 0.081 0.000 2.439 44 L HA 0.347 4.687 4.340 0.000 0.000 0.261 44 L C 1.011 177.940 176.870 0.097 0.000 1.153 44 L CA -0.379 54.510 54.840 0.081 0.000 0.808 44 L CB 0.171 42.270 42.059 0.067 0.000 1.126 44 L HN 0.678 nan 8.230 nan 0.000 0.460 45 D N -0.314 120.139 120.400 0.088 0.000 2.772 45 D HA -0.305 4.335 4.640 0.000 0.000 0.233 45 D C 0.508 176.855 176.300 0.078 0.000 1.143 45 D CA 0.807 54.847 54.000 0.068 0.000 0.700 45 D CB -0.841 39.983 40.800 0.040 0.000 1.076 45 D HN 0.574 nan 8.370 nan 0.000 0.430 46 Y N 0.170 120.473 120.300 0.006 0.000 2.220 46 Y HA 0.231 4.781 4.550 0.000 0.000 0.291 46 Y C 1.392 177.289 175.900 -0.004 0.000 1.129 46 Y CA 1.482 59.583 58.100 0.001 0.000 1.161 46 Y CB 0.079 38.539 38.460 -0.000 0.000 0.997 46 Y HN 0.237 nan 8.280 nan 0.000 0.522 47 A N 1.537 124.401 122.820 0.074 0.000 2.506 47 A HA 0.249 4.569 4.320 0.000 0.000 0.320 47 A C 1.006 178.572 177.584 -0.031 0.000 1.424 47 A CA -0.624 51.409 52.037 -0.007 0.000 1.044 47 A CB 0.113 19.148 19.000 0.057 0.000 1.140 47 A HN 0.282 nan 8.150 nan 0.000 0.538 48 K N 1.872 122.226 120.400 -0.077 0.000 2.147 48 K HA -0.110 4.210 4.320 0.000 0.000 0.205 48 K C 1.078 177.669 176.600 -0.014 0.000 1.049 48 K CA 1.505 57.765 56.287 -0.046 0.000 0.936 48 K CB -0.009 32.453 32.500 -0.064 0.000 0.722 48 K HN 0.679 nan 8.250 nan 0.000 0.446 49 K N 0.458 120.845 120.400 -0.022 0.000 2.444 49 K HA 0.136 4.456 4.320 0.000 0.000 0.193 49 K C 0.432 177.037 176.600 0.009 0.000 1.024 49 K CA -0.179 56.102 56.287 -0.010 0.000 1.077 49 K CB 0.408 32.892 32.500 -0.027 0.000 0.833 49 K HN 0.063 nan 8.250 nan 0.000 0.517 50 A N 1.061 123.892 122.820 0.017 0.000 2.366 50 A HA 0.047 4.367 4.320 0.000 0.000 0.249 50 A C 0.251 177.876 177.584 0.068 0.000 1.084 50 A CA -0.339 51.721 52.037 0.039 0.000 0.794 50 A CB 0.340 19.362 19.000 0.037 0.000 1.034 50 A HN 0.084 nan 8.150 nan 0.000 0.491 51 D N 0.365 120.816 120.400 0.086 0.000 2.149 51 D HA 0.176 4.816 4.640 0.000 0.000 0.201 51 D C 0.895 177.210 176.300 0.025 0.000 0.972 51 D CA 1.993 56.052 54.000 0.099 0.000 0.835 51 D CB 0.036 40.891 40.800 0.090 0.000 0.966 51 D HN 0.726 nan 8.370 nan 0.000 0.476 52 G N -1.071 107.743 108.800 0.024 0.000 2.733 52 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 52 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 52 G C -1.212 173.714 174.900 0.044 0.000 1.422 52 G CA -0.393 44.719 45.100 0.020 0.000 0.942 52 G HN 0.103 nan 8.290 nan 0.000 0.510 53 S N -1.075 114.659 115.700 0.056 0.000 2.588 53 S HA 0.915 5.385 4.470 0.000 0.000 0.269 53 S C -0.789 173.859 174.600 0.080 0.000 1.157 53 S CA -0.308 57.936 58.200 0.074 0.000 0.824 53 S CB 1.831 65.085 63.200 0.091 0.000 1.126 53 S HN 2.337 nan 8.310 nan 0.000 0.464 54 A N 0.854 123.717 122.820 0.071 0.000 2.437 54 A HA 0.726 5.047 4.320 0.000 0.000 0.293 54 A C -1.518 176.065 177.584 -0.001 0.000 1.038 54 A CA -0.591 51.472 52.037 0.043 0.000 0.708 54 A CB 1.389 20.404 19.000 0.025 0.000 1.251 54 A HN 1.284 nan 8.150 nan 0.000 0.409 55 L N 3.498 124.688 121.223 -0.054 0.000 2.265 55 L HA 0.667 5.007 4.340 0.000 0.000 0.289 55 L C -0.980 175.802 176.870 -0.147 0.000 1.033 55 L CA -0.160 54.570 54.840 -0.182 0.000 0.814 55 L CB 1.292 43.074 42.059 -0.463 0.000 1.203 55 L HN 0.427 nan 8.230 nan 0.000 0.423 56 V N 5.596 125.437 119.914 -0.122 0.000 2.398 56 V HA 0.436 4.556 4.120 0.000 0.000 0.286 56 V C -0.113 175.920 176.094 -0.101 0.000 1.026 56 V CA -0.721 61.509 62.300 -0.116 0.000 0.868 56 V CB 1.489 33.258 31.823 -0.090 0.000 0.982 56 V HN 0.645 nan 8.190 nan 0.000 0.443 57 K N 4.713 125.056 120.400 -0.096 0.000 2.367 57 K HA 0.553 4.873 4.320 0.000 0.000 0.263 57 K C -1.150 175.427 176.600 -0.038 0.000 1.000 57 K CA -0.654 55.597 56.287 -0.061 0.000 0.891 57 K CB 1.699 34.169 32.500 -0.050 0.000 1.117 57 K HN 0.424 nan 8.250 nan 0.000 0.443 58 L N 3.627 124.840 121.223 -0.016 0.000 2.301 58 L HA 0.401 4.741 4.340 0.000 0.000 0.278 58 L C 0.589 177.476 176.870 0.029 0.000 1.022 58 L CA 0.732 55.587 54.840 0.026 0.000 0.854 58 L CB 0.534 42.625 42.059 0.054 0.000 1.226 58 L HN 0.888 nan 8.230 nan 0.000 0.429 59 G N 3.589 112.410 108.800 0.036 0.000 2.596 59 G HA2 -0.435 3.525 3.960 0.000 0.000 0.304 59 G HA3 -0.435 3.525 3.960 0.000 0.000 0.304 59 G C 0.691 175.601 174.900 0.016 0.000 1.189 59 G CA 0.757 45.873 45.100 0.028 0.000 0.986 59 G HN 1.119 nan 8.290 nan 0.000 0.548 60 T N -1.926 112.639 114.554 0.017 0.000 3.069 60 T HA 0.446 4.796 4.350 0.000 0.000 0.252 60 T C 0.919 175.623 174.700 0.007 0.000 1.053 60 T CA 1.302 63.411 62.100 0.015 0.000 0.964 60 T CB 0.172 69.056 68.868 0.027 0.000 1.005 60 T HN 0.706 nan 8.240 nan 0.000 0.532 61 T N 3.702 118.251 114.554 -0.009 0.000 2.814 61 T HA 0.494 4.844 4.350 0.000 0.000 0.297 61 T C -0.253 174.419 174.700 -0.046 0.000 0.956 61 T CA -0.038 62.036 62.100 -0.043 0.000 1.123 61 T CB 0.396 69.218 68.868 -0.076 0.000 0.902 61 T HN 0.322 nan 8.240 nan 0.000 0.528 62 M N 3.697 123.268 119.600 -0.049 0.000 2.253 62 M HA 0.509 4.989 4.480 0.000 0.000 0.314 62 M C -1.126 175.143 176.300 -0.052 0.000 1.019 62 M CA -0.906 54.361 55.300 -0.055 0.000 0.932 62 M CB 2.132 34.701 32.600 -0.052 0.000 1.606 62 M HN 0.242 nan 8.290 nan 0.000 0.430 63 V N 4.166 124.046 119.914 -0.056 0.000 2.588 63 V HA 0.498 4.618 4.120 0.000 0.000 0.304 63 V C -1.102 174.974 176.094 -0.029 0.000 1.042 63 V CA -0.799 61.484 62.300 -0.028 0.000 0.877 63 V CB 2.343 34.148 31.823 -0.029 0.000 0.996 63 V HN 0.691 nan 8.190 nan 0.000 0.425 64 L N 4.877 126.111 121.223 0.018 0.000 2.298 64 L HA 0.914 5.254 4.340 0.000 0.000 0.284 64 L C 0.123 177.042 176.870 0.082 0.000 1.013 64 L CA -0.146 54.705 54.840 0.017 0.000 0.824 64 L CB 1.025 43.087 42.059 0.005 0.000 1.221 64 L HN 0.780 nan 8.230 nan 0.000 0.418 65 A N 3.453 126.312 122.820 0.066 0.000 2.324 65 A HA 0.929 5.249 4.320 0.000 0.000 0.330 65 A C -0.081 177.551 177.584 0.079 0.000 1.165 65 A CA 0.048 52.139 52.037 0.090 0.000 0.813 65 A CB 1.178 20.223 19.000 0.075 0.000 1.197 65 A HN 0.943 nan 8.150 nan 0.000 0.484 66 G N 0.387 109.239 108.800 0.086 0.000 2.682 66 G HA2 0.601 4.561 3.960 0.000 0.000 0.300 66 G HA3 0.601 4.561 3.960 0.000 0.000 0.300 66 G C -0.443 174.510 174.900 0.088 0.000 1.391 66 G CA 0.110 45.252 45.100 0.070 0.000 0.990 66 G HN 1.148 nan 8.290 nan 0.000 0.501 67 T N -1.297 113.304 114.554 0.078 0.000 2.943 67 T HA 0.804 5.154 4.350 0.000 0.000 0.284 67 T C -0.496 174.270 174.700 0.111 0.000 1.015 67 T CA -0.819 61.339 62.100 0.097 0.000 1.042 67 T CB 2.334 71.233 68.868 0.052 0.000 1.055 67 T HN 0.432 nan 8.240 nan 0.000 0.500 68 K N 1.048 121.552 120.400 0.174 0.000 2.581 68 K HA 0.615 4.935 4.320 0.000 0.000 0.249 68 K C -1.848 174.930 176.600 0.297 0.000 0.966 68 K CA -0.518 55.884 56.287 0.191 0.000 0.811 68 K CB 1.415 34.000 32.500 0.142 0.000 1.223 68 K HN 0.521 nan 8.250 nan 0.000 0.438 69 L N 2.610 123.975 121.223 0.237 0.000 2.309 69 L HA 0.547 4.887 4.340 0.000 0.000 0.282 69 L C -0.412 176.741 176.870 0.472 0.000 1.036 69 L CA 0.032 55.043 54.840 0.285 0.000 0.806 69 L CB 1.629 43.664 42.059 -0.039 0.000 1.220 69 L HN 0.628 nan 8.230 nan 0.000 0.429 70 E N 2.649 123.190 120.200 0.569 0.000 2.367 70 E HA 0.525 4.875 4.350 0.000 0.000 0.273 70 E C -1.243 175.552 176.600 0.325 0.000 0.903 70 E CA -0.765 55.910 56.400 0.459 0.000 0.764 70 E CB 2.637 32.600 29.700 0.439 0.000 1.252 70 E HN 0.362 nan 8.360 nan 0.000 0.446 71 I N 2.133 122.755 120.570 0.087 0.000 2.331 71 I HA 0.269 4.439 4.170 0.000 0.000 0.292 71 I C -0.443 175.651 176.117 -0.039 0.000 0.998 71 I CA -0.124 61.091 61.300 -0.142 0.000 1.267 71 I CB 0.706 38.523 38.000 -0.305 0.000 1.386 71 I HN 0.267 nan 8.210 nan 0.000 0.476 72 D N 4.697 125.061 120.400 -0.060 0.000 2.601 72 D HA 0.327 4.967 4.640 0.000 0.000 0.230 72 D C -0.080 176.184 176.300 -0.060 0.000 1.106 72 D CA -0.504 53.487 54.000 -0.015 0.000 0.873 72 D CB 1.894 42.712 40.800 0.029 0.000 1.515 72 D HN 0.422 nan 8.370 nan 0.000 0.468 73 K N 1.291 121.681 120.400 -0.017 0.000 2.436 73 K HA 0.363 4.683 4.320 0.000 0.000 0.275 73 K C -2.395 174.182 176.600 -0.040 0.000 0.999 73 K CA -0.855 55.419 56.287 -0.021 0.000 0.980 73 K CB -0.825 31.686 32.500 0.018 0.000 0.919 73 K HN 0.228 nan 8.250 nan 0.000 0.484 74 P HA 0.188 nan 4.420 nan 0.000 0.274 74 P C -0.833 176.469 177.300 0.003 0.000 1.246 74 P CA -0.494 62.513 63.100 -0.156 0.000 0.795 74 P CB 0.148 31.773 31.700 -0.124 0.000 1.006 75 Y N -0.715 119.571 120.300 -0.023 0.000 2.377 75 Y HA 0.218 4.768 4.550 0.000 0.000 0.330 75 Y C 2.353 178.244 175.900 -0.015 0.000 1.108 75 Y CA -0.266 57.823 58.100 -0.018 0.000 1.308 75 Y CB -1.294 37.153 38.460 -0.022 0.000 1.216 75 Y HN 0.556 nan 8.280 nan 0.000 0.518 76 E N 1.750 122.042 120.200 0.154 0.000 2.136 76 E HA -0.293 4.057 4.350 0.000 0.000 0.202 76 E C 1.557 178.199 176.600 0.071 0.000 1.019 76 E CA 2.097 58.544 56.400 0.078 0.000 0.819 76 E CB -1.270 28.459 29.700 0.048 0.000 0.739 76 E HN 0.846 nan 8.360 nan 0.000 0.458 77 D N -0.350 120.102 120.400 0.088 0.000 2.349 77 D HA 0.227 4.867 4.640 0.000 0.000 0.224 77 D C 1.343 177.690 176.300 0.078 0.000 1.029 77 D CA 1.271 55.311 54.000 0.066 0.000 0.879 77 D CB -0.227 40.598 40.800 0.042 0.000 0.906 77 D HN 0.735 nan 8.370 nan 0.000 0.528 78 T N -3.208 111.405 114.554 0.099 0.000 3.816 78 T HA 0.378 4.728 4.350 0.000 0.000 0.232 78 T C -2.442 172.260 174.700 0.005 0.000 1.125 78 T CA -0.546 61.585 62.100 0.051 0.000 1.609 78 T CB 1.444 70.345 68.868 0.056 0.000 0.805 78 T HN -0.013 nan 8.240 nan 0.000 0.647 79 P HA 0.072 nan 4.420 nan 0.000 0.233 79 P C -0.038 177.243 177.300 -0.033 0.000 1.167 79 P CA 0.515 63.609 63.100 -0.011 0.000 0.770 79 P CB 0.097 31.798 31.700 0.001 0.000 0.837 80 N N 0.521 119.201 118.700 -0.032 0.000 2.735 80 N HA 0.158 4.899 4.740 0.000 0.000 0.312 80 N C -0.300 175.184 175.510 -0.043 0.000 1.843 80 N CA -0.044 52.985 53.050 -0.035 0.000 0.945 80 N CB 1.215 39.688 38.487 -0.023 0.000 1.299 80 N HN 0.262 nan 8.380 nan 0.000 0.489 81 Q N 0.075 119.835 119.800 -0.066 0.000 2.443 81 Q HA 0.353 4.693 4.340 0.000 0.000 0.258 81 Q C -0.955 174.973 176.000 -0.121 0.000 0.967 81 Q CA -0.642 55.117 55.803 -0.075 0.000 0.951 81 Q CB 1.476 30.175 28.738 -0.065 0.000 1.459 81 Q HN 0.309 nan 8.270 nan 0.000 0.415 82 G N 2.184 110.928 108.800 -0.092 0.000 2.611 82 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 82 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 82 G C -0.488 174.311 174.900 -0.168 0.000 1.305 82 G CA -0.333 44.703 45.100 -0.107 0.000 1.010 82 G HN 0.671 nan 8.290 nan 0.000 0.509 83 N N -0.977 117.612 118.700 -0.184 0.000 2.272 83 N HA 0.463 5.203 4.740 0.000 0.000 0.305 83 N C -1.478 173.931 175.510 -0.168 0.000 1.103 83 N CA -0.525 52.393 53.050 -0.220 0.000 0.791 83 N CB 2.492 40.774 38.487 -0.343 0.000 1.356 83 N HN 0.328 nan 8.380 nan 0.000 0.486 84 L N 1.849 122.990 121.223 -0.136 0.000 2.356 84 L HA 0.634 4.975 4.340 0.000 0.000 0.277 84 L C -1.345 175.445 176.870 -0.132 0.000 0.996 84 L CA -0.399 54.368 54.840 -0.122 0.000 0.822 84 L CB 0.953 42.972 42.059 -0.067 0.000 1.256 84 L HN 0.493 nan 8.230 nan 0.000 0.413 85 I N 6.005 126.466 120.570 -0.181 0.000 2.439 85 I HA 0.421 4.591 4.170 0.000 0.000 0.285 85 I C -0.868 175.263 176.117 0.022 0.000 1.021 85 I CA -0.793 60.426 61.300 -0.135 0.000 1.091 85 I CB 1.923 39.691 38.000 -0.386 0.000 1.242 85 I HN 0.253 nan 8.210 nan 0.000 0.439 86 V N 5.320 125.263 119.914 0.049 0.000 2.427 86 V HA 0.431 4.551 4.120 0.000 0.000 0.286 86 V C -0.339 175.818 176.094 0.105 0.000 1.034 86 V CA -0.573 61.776 62.300 0.082 0.000 0.893 86 V CB 1.694 33.548 31.823 0.051 0.000 0.982 86 V HN 0.730 nan 8.190 nan 0.000 0.452 87 N N 3.087 121.867 118.700 0.132 0.000 2.295 87 N HA 0.667 5.407 4.740 0.000 0.000 0.293 87 N C -1.511 174.043 175.510 0.073 0.000 1.040 87 N CA -0.340 52.778 53.050 0.114 0.000 0.840 87 N CB 2.198 40.784 38.487 0.166 0.000 1.468 87 N HN 0.383 nan 8.380 nan 0.000 0.478 88 V N 2.395 122.317 119.914 0.014 0.000 2.540 88 V HA 0.491 4.611 4.120 0.000 0.000 0.302 88 V C -0.664 175.349 176.094 -0.135 0.000 1.035 88 V CA -0.675 61.601 62.300 -0.041 0.000 0.873 88 V CB 1.711 33.524 31.823 -0.017 0.000 0.992 88 V HN 0.642 nan 8.190 nan 0.000 0.428 89 E N 4.833 124.857 120.200 -0.294 0.000 2.224 89 E HA 0.518 4.869 4.350 0.000 0.000 0.265 89 E C -1.437 175.018 176.600 -0.243 0.000 0.878 89 E CA -0.685 55.494 56.400 -0.368 0.000 0.759 89 E CB 2.792 32.037 29.700 -0.758 0.000 1.164 89 E HN 0.490 nan 8.360 nan 0.000 0.414 90 L N 4.364 125.525 121.223 -0.104 0.000 2.257 90 L HA 0.302 4.642 4.340 0.000 0.000 0.290 90 L C 1.064 177.935 176.870 0.002 0.000 1.044 90 L CA -0.211 54.630 54.840 0.001 0.000 0.810 90 L CB 0.602 42.715 42.059 0.091 0.000 1.193 90 L HN 0.508 nan 8.230 nan 0.000 0.425 91 L N 1.926 123.166 121.223 0.030 0.000 2.253 91 L HA 0.188 4.528 4.340 0.000 0.000 0.205 91 L C -0.738 176.163 176.870 0.052 0.000 1.078 91 L CA -0.221 54.642 54.840 0.039 0.000 0.805 91 L CB -1.282 40.819 42.059 0.070 0.000 0.963 91 L HN 0.555 nan 8.230 nan 0.000 0.459 105 E N -1.685 118.518 120.200 0.005 0.000 1.416 105 E HA -0.092 4.258 4.350 0.000 0.000 0.227 105 E C 0.174 176.781 176.600 0.012 0.000 1.060 105 E CA 0.500 56.904 56.400 0.007 0.000 1.299 105 E CB -1.170 28.532 29.700 0.004 0.000 4.485 105 E HN 0.170 nan 8.360 nan 0.000 0.757 106 N N 1.259 119.971 118.700 0.019 0.000 2.300 106 N HA -0.002 4.738 4.740 0.000 0.000 0.179 106 N C 1.689 177.217 175.510 0.030 0.000 1.016 106 N CA 1.294 54.364 53.050 0.032 0.000 0.876 106 N CB -0.030 38.491 38.487 0.056 0.000 0.979 106 N HN 0.302 nan 8.380 nan 0.000 0.432 107 A N 1.618 124.451 122.820 0.021 0.000 1.902 107 A HA -0.045 4.275 4.320 0.000 0.000 0.217 107 A C 2.304 179.891 177.584 0.005 0.000 1.181 107 A CA 0.826 52.867 52.037 0.006 0.000 0.623 107 A CB -0.583 18.409 19.000 -0.012 0.000 0.818 107 A HN 0.137 nan 8.150 nan 0.000 0.443 108 I N -0.708 119.867 120.570 0.008 0.000 2.202 108 I HA -0.247 3.923 4.170 0.000 0.000 0.242 108 I C 2.583 178.706 176.117 0.010 0.000 1.091 108 I CA 1.696 63.003 61.300 0.010 0.000 1.368 108 I CB -0.290 37.716 38.000 0.010 0.000 1.058 108 I HN 0.526 nan 8.210 nan 0.000 0.410 109 E N 1.295 121.500 120.200 0.009 0.000 2.049 109 E HA -0.257 4.093 4.350 0.000 0.000 0.198 109 E C 2.367 178.970 176.600 0.005 0.000 1.007 109 E CA 1.555 57.959 56.400 0.005 0.000 0.809 109 E CB -0.098 29.605 29.700 0.006 0.000 0.749 109 E HN 0.422 nan 8.360 nan 0.000 0.450 110 L N 0.453 121.681 121.223 0.008 0.000 2.012 110 L HA -0.232 4.109 4.340 0.000 0.000 0.210 110 L C 2.754 179.629 176.870 0.009 0.000 1.073 110 L CA 1.317 56.160 54.840 0.006 0.000 0.748 110 L CB -0.595 41.467 42.059 0.004 0.000 0.891 110 L HN 0.232 nan 8.230 nan 0.000 0.431 111 A N 0.298 123.126 122.820 0.013 0.000 1.873 111 A HA -0.258 4.062 4.320 0.000 0.000 0.218 111 A C 2.378 179.973 177.584 0.018 0.000 1.193 111 A CA 2.039 54.089 52.037 0.021 0.000 0.629 111 A CB -0.611 18.406 19.000 0.028 0.000 0.826 111 A HN 0.371 nan 8.150 nan 0.000 0.447 112 R N -0.856 119.652 120.500 0.013 0.000 2.081 112 R HA -0.061 4.279 4.340 0.000 0.000 0.235 112 R C 2.045 178.347 176.300 0.003 0.000 1.131 112 R CA 1.376 57.481 56.100 0.008 0.000 0.960 112 R CB -0.670 29.633 30.300 0.005 0.000 0.856 112 R HN 0.403 nan 8.270 nan 0.000 0.436 113 V N 0.748 120.661 119.914 -0.001 0.000 2.295 113 V HA -0.213 3.907 4.120 0.000 0.000 0.246 113 V C 2.408 178.502 176.094 0.000 0.000 1.049 113 V CA 1.583 63.878 62.300 -0.008 0.000 1.024 113 V CB -0.331 31.483 31.823 -0.015 0.000 0.648 113 V HN 0.111 nan 8.190 nan 0.000 0.447 114 V N 0.414 120.334 119.914 0.009 0.000 2.255 114 V HA -0.314 3.806 4.120 0.000 0.000 0.247 114 V C 2.449 178.555 176.094 0.021 0.000 1.051 114 V CA 2.450 64.762 62.300 0.019 0.000 1.018 114 V CB -0.709 31.129 31.823 0.025 0.000 0.641 114 V HN 0.697 nan 8.190 nan 0.000 0.445 115 D N -0.006 120.405 120.400 0.018 0.000 2.103 115 D HA -0.256 4.384 4.640 0.000 0.000 0.190 115 D C 2.371 178.679 176.300 0.013 0.000 0.997 115 D CA 1.870 55.880 54.000 0.016 0.000 0.833 115 D CB -0.107 40.701 40.800 0.014 0.000 0.961 115 D HN 0.308 nan 8.370 nan 0.000 0.447 116 R N -0.076 120.429 120.500 0.009 0.000 2.119 116 R HA -0.153 4.187 4.340 0.000 0.000 0.246 116 R C 2.592 178.899 176.300 0.012 0.000 1.146 116 R CA 1.894 57.998 56.100 0.006 0.000 0.962 116 R CB -0.258 30.041 30.300 -0.003 0.000 0.863 116 R HN 0.285 nan 8.270 nan 0.000 0.442 117 S N -0.217 115.491 115.700 0.014 0.000 2.461 117 S HA -0.000 4.470 4.470 0.000 0.000 0.228 117 S C 1.925 176.555 174.600 0.050 0.000 1.005 117 S CA 0.454 58.668 58.200 0.024 0.000 0.942 117 S CB -0.082 63.128 63.200 0.017 0.000 0.776 117 S HN 0.227 nan 8.310 nan 0.000 0.514 118 L N 0.433 121.682 121.223 0.043 0.000 2.127 118 L HA 0.201 4.542 4.340 0.000 0.000 0.203 118 L C 3.106 179.998 176.870 0.036 0.000 1.080 118 L CA 1.014 55.883 54.840 0.048 0.000 0.768 118 L CB -0.356 41.722 42.059 0.031 0.000 0.924 118 L HN 0.278 nan 8.230 nan 0.000 0.444 119 R N 0.222 120.736 120.500 0.023 0.000 2.055 119 R HA -0.123 4.217 4.340 0.000 0.000 0.226 119 R C 1.803 178.117 176.300 0.024 0.000 1.135 119 R CA 1.545 57.653 56.100 0.013 0.000 0.959 119 R CB 0.009 30.312 30.300 0.006 0.000 0.854 119 R HN 0.243 nan 8.270 nan 0.000 0.431 120 D N 0.022 120.440 120.400 0.029 0.000 2.219 120 D HA -0.108 4.532 4.640 0.000 0.000 0.205 120 D C 1.810 178.145 176.300 0.059 0.000 0.970 120 D CA 1.566 55.586 54.000 0.033 0.000 0.851 120 D CB -0.068 40.746 40.800 0.022 0.000 0.943 120 D HN 0.307 nan 8.370 nan 0.000 0.488 121 S N 0.028 115.780 115.700 0.088 0.000 2.522 121 S HA -0.067 4.403 4.470 0.000 0.000 0.227 121 S C 1.086 175.813 174.600 0.213 0.000 0.986 121 S CA 0.225 58.524 58.200 0.165 0.000 0.929 121 S CB -0.104 63.223 63.200 0.211 0.000 0.769 121 S HN 0.161 nan 8.310 nan 0.000 0.529 122 K N 0.108 120.567 120.400 0.098 0.000 3.035 122 K HA -0.255 4.065 4.320 0.000 0.000 0.262 122 K C 1.050 177.597 176.600 -0.088 0.000 1.024 122 K CA 0.327 56.624 56.287 0.016 0.000 0.748 122 K CB -1.670 30.837 32.500 0.012 0.000 1.247 122 K HN 0.611 nan 8.250 nan 0.000 0.482 123 A N 0.077 122.888 122.820 -0.016 0.000 1.933 123 A HA -0.079 4.241 4.320 0.000 0.000 0.218 123 A C 0.833 178.294 177.584 -0.206 0.000 1.175 123 A CA 1.142 53.097 52.037 -0.137 0.000 0.628 123 A CB 0.052 19.126 19.000 0.123 0.000 0.814 123 A HN 0.339 nan 8.150 nan 0.000 0.444 124 L N 0.453 121.600 121.223 -0.127 0.000 2.272 124 L HA 0.451 4.791 4.340 0.000 0.000 0.289 124 L C -0.967 175.831 176.870 -0.120 0.000 1.032 124 L CA -0.744 54.010 54.840 -0.143 0.000 0.810 124 L CB 1.295 43.287 42.059 -0.111 0.000 1.205 124 L HN 0.131 nan 8.230 nan 0.000 0.422 125 D N 4.668 124.989 120.400 -0.131 0.000 2.393 125 D HA 0.130 4.771 4.640 0.000 0.000 0.232 125 D C 1.057 177.314 176.300 -0.071 0.000 1.192 125 D CA 0.061 54.003 54.000 -0.096 0.000 0.882 125 D CB 0.650 41.390 40.800 -0.099 0.000 1.038 125 D HN 0.665 nan 8.370 nan 0.000 0.499 126 L N 2.566 123.755 121.223 -0.058 0.000 2.201 126 L HA -0.123 4.217 4.340 0.000 0.000 0.212 126 L C 2.425 179.272 176.870 -0.037 0.000 1.105 126 L CA 1.280 56.091 54.840 -0.049 0.000 0.775 126 L CB -0.505 41.522 42.059 -0.053 0.000 0.913 126 L HN 0.463 nan 8.230 nan 0.000 0.440 127 T N -3.386 111.147 114.554 -0.035 0.000 3.035 127 T HA -0.142 4.208 4.350 0.000 0.000 0.268 127 T C 1.551 176.241 174.700 -0.017 0.000 1.109 127 T CA 0.705 62.789 62.100 -0.027 0.000 1.119 127 T CB -0.148 68.705 68.868 -0.024 0.000 0.900 127 T HN 0.262 nan 8.240 nan 0.000 0.503 128 K N 0.462 120.851 120.400 -0.018 0.000 2.437 128 K HA 0.362 4.682 4.320 0.000 0.000 0.198 128 K C 0.880 177.501 176.600 0.035 0.000 1.024 128 K CA -0.056 56.228 56.287 -0.004 0.000 1.148 128 K CB 0.075 32.560 32.500 -0.025 0.000 0.860 128 K HN 0.380 nan 8.250 nan 0.000 0.515 129 L N 1.051 122.304 121.223 0.051 0.000 2.700 129 L HA 0.143 4.483 4.340 0.000 0.000 0.234 129 L C -0.097 176.859 176.870 0.143 0.000 1.156 129 L CA -0.251 54.685 54.840 0.159 0.000 0.946 129 L CB 0.707 42.841 42.059 0.125 0.000 1.216 129 L HN -0.128 nan 8.230 nan 0.000 0.493 130 V N 0.630 120.573 119.914 0.049 0.000 2.530 130 V HA 0.123 4.243 4.120 0.000 0.000 0.282 130 V C 1.101 177.178 176.094 -0.028 0.000 1.048 130 V CA 0.185 62.475 62.300 -0.017 0.000 0.997 130 V CB 1.974 33.781 31.823 -0.028 0.000 0.987 130 V HN 0.177 nan 8.190 nan 0.000 0.477 131 I N 2.581 123.084 120.570 -0.111 0.000 3.098 131 I HA 0.250 4.420 4.170 0.000 0.000 0.241 131 I C 1.237 177.301 176.117 -0.088 0.000 1.081 131 I CA 0.838 62.062 61.300 -0.127 0.000 1.487 131 I CB 0.044 37.877 38.000 -0.278 0.000 1.366 131 I HN 0.701 nan 8.210 nan 0.000 0.463 132 E N 2.489 122.629 120.200 -0.100 0.000 2.155 132 E HA 0.438 4.788 4.350 0.000 0.000 0.264 132 E C -2.613 173.950 176.600 -0.062 0.000 0.886 132 E CA -2.312 54.047 56.400 -0.068 0.000 0.752 132 E CB 0.263 29.924 29.700 -0.066 0.000 1.133 132 E HN 0.023 nan 8.360 nan 0.000 0.414 133 P HA 0.233 nan 4.420 nan 0.000 0.260 133 P C 1.138 178.416 177.300 -0.037 0.000 1.207 133 P CA 1.867 64.944 63.100 -0.040 0.000 0.780 133 P CB 0.799 32.483 31.700 -0.028 0.000 0.789 134 G N 1.872 110.648 108.800 -0.041 0.000 2.217 134 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 134 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 134 G C 1.047 175.926 174.900 -0.034 0.000 0.990 134 G CA 0.620 45.701 45.100 -0.032 0.000 0.627 134 G HN 0.765 nan 8.290 nan 0.000 0.522 135 K N -0.628 119.745 120.400 -0.046 0.000 2.286 135 K HA 0.759 5.079 4.320 0.000 0.000 0.203 135 K C 1.191 177.749 176.600 -0.070 0.000 1.078 135 K CA 2.082 58.339 56.287 -0.049 0.000 0.957 135 K CB 0.122 32.594 32.500 -0.047 0.000 1.018 135 K HN 2.065 nan 8.250 nan 0.000 0.484 136 S N -0.380 115.261 115.700 -0.100 0.000 2.566 136 S HA 0.616 5.086 4.470 0.000 0.000 0.273 136 S C -0.578 173.907 174.600 -0.193 0.000 1.157 136 S CA -0.091 58.021 58.200 -0.147 0.000 0.938 136 S CB 0.805 63.903 63.200 -0.170 0.000 1.087 136 S HN 1.168 nan 8.310 nan 0.000 0.474 137 V N -0.877 118.909 119.914 -0.213 0.000 3.130 137 V HA 0.810 4.930 4.120 0.000 0.000 0.310 137 V C -1.321 174.644 176.094 -0.216 0.000 1.158 137 V CA -1.501 60.673 62.300 -0.210 0.000 1.029 137 V CB 0.933 32.670 31.823 -0.144 0.000 1.057 137 V HN 0.984 nan 8.190 nan 0.000 0.436 138 W N 0.471 121.727 121.300 -0.073 0.000 2.287 138 W HA 0.620 5.280 4.660 0.000 0.000 0.313 138 W C 0.296 176.750 176.519 -0.108 0.000 1.267 138 W CA -0.048 57.263 57.345 -0.057 0.000 1.201 138 W CB 1.500 30.934 29.460 -0.043 0.000 1.196 138 W HN 0.621 nan 8.180 nan 0.000 0.536 139 T N 3.263 117.936 114.554 0.197 0.000 2.749 139 T HA 0.302 4.652 4.350 0.000 0.000 0.287 139 T C -0.420 174.271 174.700 -0.015 0.000 0.970 139 T CA -0.624 61.449 62.100 -0.045 0.000 0.980 139 T CB 0.783 69.542 68.868 -0.181 0.000 0.924 139 T HN 0.054 nan 8.240 nan 0.000 0.456 140 V N 4.558 124.409 119.914 -0.104 0.000 2.334 140 V HA 0.245 4.366 4.120 0.000 0.000 0.267 140 V C -0.574 175.474 176.094 -0.077 0.000 1.040 140 V CA -0.984 61.291 62.300 -0.041 0.000 0.866 140 V CB -0.059 31.732 31.823 -0.052 0.000 1.019 140 V HN 0.837 nan 8.190 nan 0.000 0.468 141 W N 5.700 127.036 121.300 0.060 0.000 2.358 141 W HA 0.543 5.203 4.660 0.000 0.000 0.307 141 W C -0.204 176.346 176.519 0.053 0.000 1.203 141 W CA -0.473 56.911 57.345 0.064 0.000 1.279 141 W CB 0.985 30.489 29.460 0.073 0.000 1.264 141 W HN 0.377 nan 8.180 nan 0.000 0.474 142 L N 5.554 126.929 121.223 0.253 0.000 2.294 142 L HA 0.447 4.787 4.340 0.000 0.000 0.283 142 L C -0.794 176.199 176.870 0.205 0.000 1.015 142 L CA -0.290 54.657 54.840 0.178 0.000 0.831 142 L CB 0.519 42.640 42.059 0.104 0.000 1.217 142 L HN 0.285 nan 8.230 nan 0.000 0.420 143 D N 5.030 125.555 120.400 0.208 0.000 2.344 143 D HA 0.367 5.007 4.640 0.000 0.000 0.239 143 D C -0.934 175.530 176.300 0.274 0.000 1.064 143 D CA -0.142 54.011 54.000 0.255 0.000 0.829 143 D CB 2.561 43.528 40.800 0.278 0.000 1.129 143 D HN 0.254 nan 8.370 nan 0.000 0.506 144 V N 3.525 123.594 119.914 0.259 0.000 2.357 144 V HA 0.220 4.340 4.120 0.000 0.000 0.284 144 V C -0.925 175.302 176.094 0.222 0.000 1.018 144 V CA -0.702 61.724 62.300 0.210 0.000 0.841 144 V CB 0.797 32.679 31.823 0.100 0.000 0.991 144 V HN 0.392 nan 8.190 nan 0.000 0.437 145 Y N 3.347 123.660 120.300 0.021 0.000 2.356 145 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 145 Y C 0.217 176.117 175.900 -0.000 0.000 0.958 145 Y CA -0.874 57.237 58.100 0.019 0.000 1.196 145 Y CB 1.925 40.401 38.460 0.026 0.000 1.137 145 Y HN 0.404 nan 8.280 nan 0.000 0.485 146 V N 6.505 126.440 119.914 0.035 0.000 2.405 146 V HA 0.031 4.151 4.120 0.000 0.000 0.264 146 V C 0.940 177.063 176.094 0.048 0.000 1.048 146 V CA 0.336 62.639 62.300 0.005 0.000 0.966 146 V CB 0.330 32.118 31.823 -0.059 0.000 1.015 146 V HN 0.830 nan 8.190 nan 0.000 0.477 147 L N 2.406 123.658 121.223 0.047 0.000 2.408 147 L HA 0.371 4.711 4.340 0.000 0.000 0.215 147 L C 0.369 177.272 176.870 0.055 0.000 1.081 147 L CA 0.595 55.473 54.840 0.064 0.000 0.840 147 L CB 0.280 42.367 42.059 0.047 0.000 1.002 147 L HN 0.558 nan 8.230 nan 0.000 0.468 148 D N -1.058 119.364 120.400 0.036 0.000 2.736 148 D HA 0.166 4.806 4.640 0.000 0.000 0.243 148 D C -1.514 174.821 176.300 0.057 0.000 1.304 148 D CA -0.441 53.592 54.000 0.055 0.000 0.934 148 D CB 1.210 42.027 40.800 0.027 0.000 1.382 148 D HN -0.094 nan 8.370 nan 0.000 0.571 149 Y N 2.270 122.575 120.300 0.008 0.000 2.595 149 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 149 Y C 1.218 177.123 175.900 0.008 0.000 1.025 149 Y CA -0.095 58.009 58.100 0.007 0.000 1.295 149 Y CB 1.020 39.483 38.460 0.004 0.000 1.147 149 Y HN 0.556 nan 8.280 nan 0.000 0.515 150 G N 2.858 111.716 108.800 0.098 0.000 3.774 150 G HA2 0.441 4.401 3.960 0.000 0.000 0.287 150 G HA3 0.441 4.401 3.960 0.000 0.000 0.287 150 G C 0.256 175.209 174.900 0.088 0.000 1.030 150 G CA 0.060 45.221 45.100 0.101 0.000 0.824 150 G HN 1.058 nan 8.290 nan 0.000 0.518 151 G N 0.490 109.360 108.800 0.118 0.000 2.705 151 G HA2 0.143 4.103 3.960 0.000 0.000 0.686 151 G HA3 0.143 4.103 3.960 0.000 0.000 0.686 151 G C 0.064 174.953 174.900 -0.019 0.000 1.285 151 G CA 0.051 45.208 45.100 0.094 0.000 0.800 151 G HN 1.302 nan 8.290 nan 0.000 0.611 152 N N -0.998 117.701 118.700 -0.003 0.000 2.725 152 N HA -0.185 4.555 4.740 0.000 0.000 0.251 152 N C 1.506 176.974 175.510 -0.069 0.000 1.031 152 N CA 1.721 54.758 53.050 -0.021 0.000 0.720 152 N CB -0.946 37.532 38.487 -0.015 0.000 0.930 152 N HN 1.428 nan 8.380 nan 0.000 0.543 153 V N -0.104 119.706 119.914 -0.173 0.000 2.392 153 V HA -0.256 3.864 4.120 0.000 0.000 0.249 153 V C 2.335 178.366 176.094 -0.105 0.000 1.059 153 V CA 1.920 64.074 62.300 -0.244 0.000 1.051 153 V CB -0.484 31.052 31.823 -0.479 0.000 0.658 153 V HN 0.573 nan 8.190 nan 0.000 0.455 154 L N 0.640 121.833 121.223 -0.051 0.000 1.989 154 L HA -0.218 4.122 4.340 0.000 0.000 0.211 154 L C 2.107 178.987 176.870 0.017 0.000 1.071 154 L CA 2.324 57.157 54.840 -0.011 0.000 0.749 154 L CB -1.020 41.041 42.059 0.003 0.000 0.890 154 L HN 0.335 nan 8.230 nan 0.000 0.431 155 D N -0.123 120.306 120.400 0.049 0.000 2.149 155 D HA -0.162 4.478 4.640 0.000 0.000 0.198 155 D C 2.185 178.522 176.300 0.062 0.000 0.990 155 D CA 1.523 55.581 54.000 0.097 0.000 0.839 155 D CB -0.328 40.599 40.800 0.212 0.000 0.948 155 D HN 0.534 nan 8.370 nan 0.000 0.460 156 A N 0.094 122.933 122.820 0.031 0.000 1.930 156 A HA -0.150 4.170 4.320 0.000 0.000 0.217 156 A C 2.458 180.036 177.584 -0.009 0.000 1.175 156 A CA 1.042 53.080 52.037 0.000 0.000 0.627 156 A CB -0.846 18.135 19.000 -0.032 0.000 0.815 156 A HN 0.343 nan 8.150 nan 0.000 0.443 157 C N -1.056 118.238 119.300 -0.010 0.000 2.446 157 C HA -0.070 4.390 4.460 0.000 0.000 0.277 157 C C 3.053 178.054 174.990 0.019 0.000 1.275 157 C CA 1.578 60.596 59.018 0.001 0.000 1.727 157 C CB -1.394 26.343 27.740 -0.005 0.000 2.010 157 C HN 0.647 nan 8.230 nan 0.000 0.486 158 T N 1.582 116.151 114.554 0.025 0.000 2.746 158 T HA -0.121 4.229 4.350 0.000 0.000 0.267 158 T C 1.708 176.430 174.700 0.036 0.000 1.039 158 T CA 1.262 63.385 62.100 0.038 0.000 1.142 158 T CB -0.314 68.581 68.868 0.046 0.000 0.866 158 T HN 0.456 nan 8.240 nan 0.000 0.444 159 L N 0.744 121.978 121.223 0.019 0.000 2.017 159 L HA -0.108 4.232 4.340 0.000 0.000 0.208 159 L C 3.078 179.950 176.870 0.004 0.000 1.073 159 L CA 1.346 56.185 54.840 -0.001 0.000 0.745 159 L CB -0.710 41.328 42.059 -0.034 0.000 0.894 159 L HN 0.245 nan 8.230 nan 0.000 0.432 160 A N -0.640 122.182 122.820 0.002 0.000 1.902 160 A HA -0.202 4.119 4.320 0.000 0.000 0.217 160 A C 2.505 180.113 177.584 0.040 0.000 1.181 160 A CA 2.136 54.179 52.037 0.010 0.000 0.623 160 A CB -0.667 18.337 19.000 0.008 0.000 0.818 160 A HN 0.386 nan 8.150 nan 0.000 0.443 161 S N -0.378 115.351 115.700 0.047 0.000 2.351 161 S HA -0.154 4.316 4.470 0.000 0.000 0.220 161 S C 1.937 176.583 174.600 0.076 0.000 1.035 161 S CA 1.533 59.769 58.200 0.060 0.000 1.031 161 S CB -0.662 62.572 63.200 0.055 0.000 0.928 161 S HN 0.341 nan 8.310 nan 0.000 0.433 162 V N 2.207 122.177 119.914 0.094 0.000 2.287 162 V HA -0.262 3.858 4.120 0.000 0.000 0.248 162 V C 2.671 178.893 176.094 0.213 0.000 1.053 162 V CA 1.857 64.254 62.300 0.162 0.000 1.027 162 V CB -1.310 30.609 31.823 0.159 0.000 0.646 162 V HN 0.556 nan 8.190 nan 0.000 0.447 163 A N -0.092 122.803 122.820 0.126 0.000 1.883 163 A HA -0.153 4.167 4.320 0.000 0.000 0.217 163 A C 2.432 180.089 177.584 0.122 0.000 1.186 163 A CA 2.295 54.398 52.037 0.112 0.000 0.624 163 A CB -0.880 18.143 19.000 0.039 0.000 0.822 163 A HN 0.604 nan 8.150 nan 0.000 0.444 164 A N -0.396 122.476 122.820 0.087 0.000 1.902 164 A HA -0.037 4.283 4.320 0.000 0.000 0.217 164 A C 2.184 179.800 177.584 0.053 0.000 1.181 164 A CA 1.499 53.578 52.037 0.069 0.000 0.623 164 A CB -0.599 18.438 19.000 0.062 0.000 0.818 164 A HN 0.480 nan 8.150 nan 0.000 0.443 165 L N -2.364 118.888 121.223 0.048 0.000 2.017 165 L HA -0.213 4.127 4.340 0.000 0.000 0.208 165 L C 2.552 179.372 176.870 -0.083 0.000 1.073 165 L CA 1.555 56.374 54.840 -0.035 0.000 0.745 165 L CB -0.642 41.377 42.059 -0.067 0.000 0.894 165 L HN 0.463 nan 8.230 nan 0.000 0.432 166 Y N -0.445 119.843 120.300 -0.020 0.000 2.274 166 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 166 Y C 2.496 178.377 175.900 -0.031 0.000 1.145 166 Y CA 1.469 59.555 58.100 -0.024 0.000 1.203 166 Y CB -0.288 38.168 38.460 -0.006 0.000 0.984 166 Y HN 0.277 nan 8.280 nan 0.000 0.533 167 N N -0.207 118.563 118.700 0.115 0.000 2.515 167 N HA -0.070 4.670 4.740 0.000 0.000 0.185 167 N C -0.272 175.233 175.510 -0.008 0.000 1.109 167 N CA 0.299 53.383 53.050 0.056 0.000 0.903 167 N CB 0.115 38.638 38.487 0.060 0.000 0.969 167 N HN 0.122 nan 8.380 nan 0.000 0.450 168 T N 1.658 116.183 114.554 -0.048 0.000 2.870 168 T HA 0.125 4.475 4.350 0.000 0.000 0.300 168 T C -0.066 174.529 174.700 -0.175 0.000 0.989 168 T CA 0.173 62.211 62.100 -0.104 0.000 1.139 168 T CB 1.101 69.892 68.868 -0.128 0.000 0.920 168 T HN 0.008 nan 8.240 nan 0.000 0.537 169 K N 2.460 122.721 120.400 -0.232 0.000 2.183 169 K HA 0.502 4.822 4.320 0.000 0.000 0.274 169 K C -0.588 175.649 176.600 -0.606 0.000 1.009 169 K CA -0.458 55.593 56.287 -0.395 0.000 0.888 169 K CB 1.185 33.417 32.500 -0.447 0.000 1.078 169 K HN 0.314 nan 8.250 nan 0.000 0.459 170 V N 4.388 123.966 119.914 -0.560 0.000 2.481 170 V HA 0.330 4.450 4.120 0.000 0.000 0.286 170 V C -0.462 175.314 176.094 -0.529 0.000 1.042 170 V CA -0.768 61.181 62.300 -0.585 0.000 0.928 170 V CB 0.444 31.985 31.823 -0.470 0.000 0.986 170 V HN 0.572 nan 8.190 nan 0.000 0.462 171 Y N 1.481 121.726 120.300 -0.091 0.000 2.545 171 Y HA 0.612 5.162 4.550 0.000 0.000 0.324 171 Y C 0.849 176.839 175.900 0.150 0.000 1.220 171 Y CA -0.640 57.490 58.100 0.050 0.000 1.290 171 Y CB 0.693 39.202 38.460 0.082 0.000 1.355 171 Y HN 0.610 nan 8.280 nan 0.000 0.516 172 K N 0.336 120.920 120.400 0.307 0.000 2.326 172 K HA 0.514 4.834 4.320 0.000 0.000 0.275 172 K C -0.914 175.820 176.600 0.224 0.000 1.018 172 K CA -0.450 55.965 56.287 0.213 0.000 0.962 172 K CB -0.120 32.467 32.500 0.145 0.000 0.953 172 K HN 0.502 nan 8.250 nan 0.000 0.475 173 V N 1.908 121.925 119.914 0.171 0.000 2.328 173 V HA 0.537 4.657 4.120 0.000 0.000 0.278 173 V C 0.575 176.698 176.094 0.048 0.000 1.021 173 V CA -0.634 61.725 62.300 0.100 0.000 0.838 173 V CB 0.628 32.482 31.823 0.051 0.000 0.999 173 V HN 0.983 nan 8.190 nan 0.000 0.447 174 E N 3.113 123.333 120.200 0.034 0.000 2.152 174 E HA 0.644 4.994 4.350 0.000 0.000 0.285 174 E C 0.057 176.655 176.600 -0.004 0.000 1.043 174 E CA 0.213 56.623 56.400 0.017 0.000 0.839 174 E CB 1.157 30.869 29.700 0.019 0.000 1.069 174 E HN 1.019 nan 8.360 nan 0.000 0.399 181 S N 0.329 116.011 115.700 -0.030 0.000 2.536 181 S HA 0.816 5.286 4.470 0.000 0.000 0.287 181 S C -0.667 173.941 174.600 0.013 0.000 1.101 181 S CA -0.291 57.903 58.200 -0.009 0.000 0.950 181 S CB 1.717 64.916 63.200 -0.002 0.000 1.056 181 S HN 1.521 nan 8.310 nan 0.000 0.481 182 V N 3.429 123.365 119.914 0.037 0.000 2.383 182 V HA 0.406 4.526 4.120 0.000 0.000 0.275 182 V C 0.362 176.490 176.094 0.057 0.000 1.036 182 V CA -0.982 61.377 62.300 0.099 0.000 0.889 182 V CB 1.175 33.096 31.823 0.164 0.000 0.985 182 V HN 0.917 nan 8.190 nan 0.000 0.459 183 N N 4.245 122.994 118.700 0.083 0.000 2.558 183 N HA 0.209 4.949 4.740 0.000 0.000 0.233 183 N C 0.655 176.168 175.510 0.004 0.000 1.038 183 N CA -0.462 52.611 53.050 0.040 0.000 0.934 183 N CB 0.588 39.111 38.487 0.061 0.000 1.175 183 N HN 0.599 nan 8.380 nan 0.000 0.512 184 K N 1.671 121.971 120.400 -0.166 0.000 2.525 184 K HA -0.014 4.306 4.320 0.000 0.000 0.192 184 K C 0.155 176.571 176.600 -0.306 0.000 1.029 184 K CA 0.363 56.322 56.287 -0.547 0.000 1.029 184 K CB 0.067 32.208 32.500 -0.597 0.000 0.814 184 K HN 0.603 nan 8.250 nan 0.000 0.503 185 N N -0.484 118.194 118.700 -0.038 0.000 2.235 185 N HA 0.007 4.747 4.740 0.000 0.000 0.231 185 N C -0.485 175.096 175.510 0.119 0.000 1.177 185 N CA -0.033 53.050 53.050 0.056 0.000 0.874 185 N CB 0.370 38.867 38.487 0.016 0.000 1.097 185 N HN 0.028 nan 8.380 nan 0.000 0.518 186 E N 0.424 120.733 120.200 0.180 0.000 2.207 186 E HA 0.494 4.844 4.350 0.000 0.000 0.250 186 E C -0.972 175.759 176.600 0.219 0.000 0.890 186 E CA -0.860 55.637 56.400 0.161 0.000 0.749 186 E CB 0.841 30.608 29.700 0.111 0.000 1.193 186 E HN 0.162 nan 8.360 nan 0.000 0.423 187 V N 3.387 123.377 119.914 0.127 0.000 2.470 187 V HA 0.068 4.188 4.120 0.000 0.000 0.276 187 V C 1.293 177.361 176.094 -0.043 0.000 1.040 187 V CA 0.069 62.341 62.300 -0.046 0.000 1.008 187 V CB 1.159 32.916 31.823 -0.110 0.000 0.990 187 V HN 0.750 nan 8.190 nan 0.000 0.477 188 V N 4.292 124.164 119.914 -0.070 0.000 2.949 188 V HA 0.458 4.578 4.120 0.000 0.000 0.245 188 V C 1.103 177.161 176.094 -0.060 0.000 1.086 188 V CA 1.631 63.914 62.300 -0.028 0.000 1.097 188 V CB 0.495 32.335 31.823 0.028 0.000 0.762 188 V HN 1.024 nan 8.190 nan 0.000 0.470 189 G N -0.906 107.822 108.800 -0.120 0.000 2.435 189 G HA2 0.360 4.320 3.960 0.000 0.000 0.296 189 G HA3 0.360 4.320 3.960 0.000 0.000 0.296 189 G C -1.522 173.277 174.900 -0.169 0.000 1.240 189 G CA -0.626 44.405 45.100 -0.115 0.000 0.872 189 G HN 0.023 nan 8.290 nan 0.000 0.480 190 K N -0.760 119.551 120.400 -0.149 0.000 2.346 190 K HA 0.641 4.961 4.320 0.000 0.000 0.238 190 K C -1.011 175.467 176.600 -0.204 0.000 1.039 190 K CA -0.945 55.238 56.287 -0.173 0.000 0.861 190 K CB 2.039 34.466 32.500 -0.121 0.000 1.278 190 K HN 0.189 nan 8.250 nan 0.000 0.460 191 L N 2.875 123.957 121.223 -0.235 0.000 2.461 191 L HA 0.125 4.465 4.340 0.000 0.000 0.272 191 L C -1.936 174.799 176.870 -0.225 0.000 1.197 191 L CA -1.597 53.094 54.840 -0.249 0.000 0.836 191 L CB -0.258 41.639 42.059 -0.270 0.000 1.105 191 L HN 0.412 nan 8.230 nan 0.000 0.477 192 P HA 0.136 nan 4.420 nan 0.000 0.256 192 P C -0.891 176.284 177.300 -0.208 0.000 1.688 192 P CA 0.024 63.028 63.100 -0.161 0.000 1.162 192 P CB -0.172 31.460 31.700 -0.113 0.000 1.870 193 L N 3.058 124.120 121.223 -0.267 0.000 2.295 193 L HA 0.336 4.676 4.340 0.000 0.000 0.285 193 L C 1.574 178.290 176.870 -0.255 0.000 1.035 193 L CA -0.579 54.059 54.840 -0.338 0.000 0.806 193 L CB 1.063 42.725 42.059 -0.661 0.000 1.214 193 L HN 0.041 nan 8.230 nan 0.000 0.426 194 N N 1.738 120.220 118.700 -0.363 0.000 2.290 194 N HA 0.010 4.750 4.740 0.000 0.000 0.179 194 N C -0.806 174.486 175.510 -0.364 0.000 1.016 194 N CA 0.939 53.693 53.050 -0.493 0.000 0.871 194 N CB 0.320 38.259 38.487 -0.913 0.000 0.987 194 N HN 0.548 nan 8.380 nan 0.000 0.431 195 Y N -2.749 117.629 120.300 0.130 0.000 2.732 195 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 195 Y C -2.936 173.123 175.900 0.265 0.000 1.203 195 Y CA -2.545 55.669 58.100 0.191 0.000 1.092 195 Y CB -0.036 38.485 38.460 0.102 0.000 1.345 195 Y HN -0.208 nan 8.280 nan 0.000 0.458 196 P HA 0.409 nan 4.420 nan 0.000 0.275 196 P C -0.920 176.546 177.300 0.277 0.000 1.266 196 P CA -0.222 63.076 63.100 0.331 0.000 0.793 196 P CB 1.998 33.742 31.700 0.074 0.000 1.074 197 V N -0.197 119.834 119.914 0.195 0.000 2.971 197 V HA 0.408 4.528 4.120 0.000 0.000 0.309 197 V C -0.159 175.997 176.094 0.102 0.000 1.130 197 V CA -0.718 61.669 62.300 0.144 0.000 0.964 197 V CB 2.483 34.402 31.823 0.161 0.000 1.029 197 V HN 0.513 nan 8.190 nan 0.000 0.427 198 V N 0.959 120.935 119.914 0.104 0.000 2.823 198 V HA 0.827 4.947 4.120 0.000 0.000 0.312 198 V C -0.417 175.759 176.094 0.137 0.000 1.072 198 V CA -0.451 61.906 62.300 0.095 0.000 0.937 198 V CB 2.059 33.917 31.823 0.059 0.000 1.013 198 V HN 0.780 nan 8.190 nan 0.000 0.430 199 T N 4.727 119.353 114.554 0.121 0.000 2.792 199 T HA 0.747 5.098 4.350 0.000 0.000 0.280 199 T C -0.644 174.182 174.700 0.210 0.000 0.990 199 T CA 0.030 62.213 62.100 0.138 0.000 0.960 199 T CB 1.093 70.010 68.868 0.081 0.000 0.939 199 T HN 0.591 nan 8.240 nan 0.000 0.439 200 I N 2.702 123.446 120.570 0.291 0.000 2.389 200 I HA 0.320 4.490 4.170 0.000 0.000 0.288 200 I C 0.166 176.463 176.117 0.300 0.000 0.999 200 I CA -0.075 61.443 61.300 0.365 0.000 1.129 200 I CB 1.815 40.066 38.000 0.418 0.000 1.288 200 I HN 0.498 nan 8.210 nan 0.000 0.444 201 S N 5.113 120.938 115.700 0.208 0.000 2.457 201 S HA 0.621 5.091 4.470 0.000 0.000 0.289 201 S C -0.348 174.308 174.600 0.093 0.000 1.163 201 S CA -0.617 57.656 58.200 0.123 0.000 1.078 201 S CB 1.318 64.555 63.200 0.061 0.000 0.987 201 S HN 0.283 nan 8.310 nan 0.000 0.482 202 V N 2.890 122.881 119.914 0.130 0.000 2.409 202 V HA 0.686 4.806 4.120 0.000 0.000 0.291 202 V C 0.183 176.321 176.094 0.074 0.000 1.020 202 V CA -0.772 61.587 62.300 0.100 0.000 0.848 202 V CB 1.276 33.197 31.823 0.164 0.000 0.990 202 V HN 0.963 nan 8.190 nan 0.000 0.430 203 A N 4.210 127.055 122.820 0.041 0.000 2.306 203 A HA 0.783 5.103 4.320 0.000 0.000 0.314 203 A C -0.197 177.427 177.584 0.067 0.000 1.164 203 A CA -0.657 51.412 52.037 0.053 0.000 0.822 203 A CB 0.983 20.015 19.000 0.055 0.000 1.130 203 A HN 0.786 nan 8.150 nan 0.000 0.496 204 K N 2.093 122.539 120.400 0.077 0.000 2.292 204 K HA 0.506 4.826 4.320 0.000 0.000 0.270 204 K C -1.525 175.148 176.600 0.122 0.000 1.062 204 K CA -0.013 56.326 56.287 0.087 0.000 0.916 204 K CB 0.613 33.151 32.500 0.064 0.000 1.166 204 K HN 0.317 nan 8.250 nan 0.000 0.458 205 V N 5.206 125.236 119.914 0.194 0.000 2.378 205 V HA 0.258 4.378 4.120 0.000 0.000 0.288 205 V C 0.382 176.652 176.094 0.294 0.000 1.016 205 V CA -0.504 61.952 62.300 0.261 0.000 0.840 205 V CB 0.721 32.803 31.823 0.431 0.000 0.994 205 V HN 1.112 nan 8.190 nan 0.000 0.431 206 D N 3.531 124.040 120.400 0.182 0.000 3.845 206 D HA -0.294 4.346 4.640 0.000 0.000 0.144 206 D C 1.319 177.641 176.300 0.037 0.000 0.889 206 D CA 2.282 56.363 54.000 0.133 0.000 1.096 206 D CB -0.187 40.758 40.800 0.242 0.000 0.515 206 D HN 0.799 nan 8.370 nan 0.000 0.525 207 K N -0.020 120.306 120.400 -0.124 0.000 2.493 207 K HA 0.214 4.534 4.320 0.000 0.000 0.207 207 K C -0.437 175.877 176.600 -0.476 0.000 1.033 207 K CA -0.146 55.947 56.287 -0.322 0.000 1.161 207 K CB 0.110 32.369 32.500 -0.402 0.000 0.873 207 K HN 0.365 nan 8.250 nan 0.000 0.491 208 Y N 0.766 121.110 120.300 0.073 0.000 2.468 208 Y HA 0.452 5.002 4.550 0.000 0.000 0.342 208 Y C -0.234 175.655 175.900 -0.019 0.000 1.021 208 Y CA -1.300 56.813 58.100 0.021 0.000 1.079 208 Y CB 1.645 40.123 38.460 0.031 0.000 1.226 208 Y HN -0.145 nan 8.280 nan 0.000 0.460 209 L N 2.912 124.186 121.223 0.085 0.000 2.322 209 L HA 0.734 5.074 4.340 0.000 0.000 0.281 209 L C -1.003 175.826 176.870 -0.068 0.000 1.014 209 L CA -0.954 53.898 54.840 0.020 0.000 0.815 209 L CB 1.609 43.680 42.059 0.021 0.000 1.247 209 L HN 0.351 nan 8.230 nan 0.000 0.421 210 V N 3.673 123.536 119.914 -0.084 0.000 2.638 210 V HA 0.376 4.496 4.120 0.000 0.000 0.306 210 V C -0.198 175.830 176.094 -0.110 0.000 1.052 210 V CA -0.627 61.571 62.300 -0.170 0.000 0.885 210 V CB 2.727 34.391 31.823 -0.265 0.000 0.999 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.057 123.886 119.914 -0.141 0.000 2.546 211 V HA 0.335 4.455 4.120 0.000 0.000 0.284 211 V C 0.339 176.243 176.094 -0.316 0.000 1.050 211 V CA -0.001 62.192 62.300 -0.179 0.000 0.981 211 V CB 1.234 32.966 31.823 -0.152 0.000 0.990 211 V HN 1.140 nan 8.190 nan 0.000 0.474 212 D N 3.998 124.157 120.400 -0.402 0.000 3.082 212 D HA -0.119 4.521 4.640 0.000 0.000 0.234 212 D C -2.343 173.832 176.300 -0.209 0.000 1.159 212 D CA -0.071 53.651 54.000 -0.462 0.000 0.875 212 D CB -0.049 40.140 40.800 -1.017 0.000 0.946 212 D HN 0.390 nan 8.370 nan 0.000 0.411 213 P HA 0.142 nan 4.420 nan 0.000 0.271 213 P C 0.048 177.351 177.300 0.005 0.000 1.220 213 P CA -0.158 62.931 63.100 -0.017 0.000 0.768 213 P CB 0.769 32.483 31.700 0.023 0.000 0.848 214 D N 2.863 123.280 120.400 0.027 0.000 2.440 214 D HA -0.008 4.632 4.640 0.000 0.000 0.269 214 D C 1.326 177.665 176.300 0.065 0.000 1.249 214 D CA -0.521 53.503 54.000 0.040 0.000 1.055 214 D CB -0.134 40.689 40.800 0.038 0.000 1.104 214 D HN 0.062 nan 8.370 nan 0.000 0.561 215 L N -0.026 121.241 121.223 0.074 0.000 1.989 215 L HA -0.156 4.184 4.340 0.000 0.000 0.211 215 L C 1.614 178.519 176.870 0.058 0.000 1.071 215 L CA 2.014 56.907 54.840 0.087 0.000 0.749 215 L CB -0.929 41.181 42.059 0.086 0.000 0.890 215 L HN 0.370 nan 8.230 nan 0.000 0.431 216 D N -0.569 119.856 120.400 0.042 0.000 2.117 216 D HA -0.192 4.448 4.640 0.000 0.000 0.197 216 D C 2.146 178.466 176.300 0.033 0.000 0.987 216 D CA 1.382 55.397 54.000 0.024 0.000 0.829 216 D CB 0.017 40.822 40.800 0.008 0.000 0.961 216 D HN 0.487 nan 8.370 nan 0.000 0.460 217 E N 0.493 120.730 120.200 0.062 0.000 2.110 217 E HA -0.143 4.207 4.350 0.000 0.000 0.193 217 E C 2.001 178.653 176.600 0.087 0.000 0.988 217 E CA 0.683 57.143 56.400 0.101 0.000 0.804 217 E CB 0.010 29.802 29.700 0.154 0.000 0.745 217 E HN 0.376 nan 8.360 nan 0.000 0.458 218 E N 0.236 120.481 120.200 0.075 0.000 2.150 218 E HA -0.143 4.207 4.350 0.000 0.000 0.193 218 E C 2.147 178.779 176.600 0.053 0.000 0.985 218 E CA 1.251 57.693 56.400 0.071 0.000 0.814 218 E CB 0.032 29.785 29.700 0.090 0.000 0.752 218 E HN 0.201 nan 8.360 nan 0.000 0.466 219 S N 0.693 116.417 115.700 0.039 0.000 2.489 219 S HA -0.075 4.395 4.470 0.000 0.000 0.228 219 S C 1.967 176.578 174.600 0.017 0.000 0.995 219 S CA 0.644 58.855 58.200 0.019 0.000 0.934 219 S CB -0.434 62.769 63.200 0.005 0.000 0.771 219 S HN 0.424 nan 8.310 nan 0.000 0.522 220 I N -0.842 119.744 120.570 0.026 0.000 4.057 220 I HA 0.376 4.546 4.170 0.000 0.000 0.334 220 I C 0.859 177.005 176.117 0.049 0.000 1.308 220 I CA -0.754 60.561 61.300 0.024 0.000 1.125 220 I CB -0.161 37.839 38.000 -0.000 0.000 1.034 220 I HN 0.240 nan 8.210 nan 0.000 0.401 221 M N 0.748 120.388 119.600 0.065 0.000 2.245 221 M HA 0.233 4.713 4.480 0.000 0.000 0.330 221 M C 0.034 176.369 176.300 0.058 0.000 1.098 221 M CA 0.374 55.722 55.300 0.081 0.000 1.172 221 M CB 0.682 33.332 32.600 0.083 0.000 1.467 221 M HN -0.096 nan 8.290 nan 0.000 0.454 222 D N 1.854 122.289 120.400 0.060 0.000 2.103 222 D HA 0.248 4.888 4.640 0.000 0.000 0.199 222 D C 0.415 176.736 176.300 0.035 0.000 0.978 222 D CA 1.612 55.638 54.000 0.042 0.000 0.829 222 D CB 0.141 40.965 40.800 0.041 0.000 0.981 222 D HN 0.748 nan 8.370 nan 0.000 0.464 223 A N -0.651 122.192 122.820 0.040 0.000 2.566 223 A HA 0.550 4.870 4.320 0.000 0.000 0.290 223 A C -1.405 176.201 177.584 0.035 0.000 1.071 223 A CA -0.861 51.194 52.037 0.030 0.000 0.658 223 A CB 1.323 20.335 19.000 0.020 0.000 1.285 223 A HN 0.048 nan 8.150 nan 0.000 0.427 224 K N -0.009 120.405 120.400 0.023 0.000 2.400 224 K HA 0.894 5.214 4.320 0.000 0.000 0.246 224 K C -1.358 175.236 176.600 -0.009 0.000 0.995 224 K CA -0.672 55.629 56.287 0.023 0.000 0.840 224 K CB 2.315 34.832 32.500 0.028 0.000 1.293 224 K HN 0.939 nan 8.250 nan 0.000 0.445 225 I N 0.951 121.513 120.570 -0.013 0.000 2.534 225 I HA 0.301 4.471 4.170 0.000 0.000 0.288 225 I C -1.589 174.417 176.117 -0.185 0.000 1.077 225 I CA -0.394 60.825 61.300 -0.135 0.000 1.051 225 I CB 2.349 40.263 38.000 -0.143 0.000 1.234 225 I HN 0.778 nan 8.210 nan 0.000 0.425 226 S N 7.027 122.543 115.700 -0.306 0.000 2.456 226 S HA 0.604 5.074 4.470 0.000 0.000 0.316 226 S C -0.912 173.458 174.600 -0.382 0.000 1.089 226 S CA -0.334 57.754 58.200 -0.187 0.000 1.101 226 S CB 0.762 63.913 63.200 -0.082 0.000 0.995 226 S HN 0.375 nan 8.310 nan 0.000 0.468 227 F N 1.392 121.331 119.950 -0.019 0.000 2.436 227 F HA 0.479 5.006 4.527 0.000 0.000 0.340 227 F C 0.823 176.469 175.800 -0.256 0.000 1.113 227 F CA -0.570 57.325 58.000 -0.175 0.000 1.022 227 F CB 1.604 40.502 39.000 -0.170 0.000 1.128 227 F HN 0.339 nan 8.300 nan 0.000 0.466 228 S N 2.620 118.188 115.700 -0.220 0.000 2.451 228 S HA 0.613 5.083 4.470 0.000 0.000 0.301 228 S C -1.314 173.076 174.600 -0.350 0.000 1.116 228 S CA -0.550 57.553 58.200 -0.163 0.000 1.093 228 S CB 0.526 63.684 63.200 -0.070 0.000 1.017 228 S HN 0.416 nan 8.310 nan 0.000 0.482 229 Y N 0.807 121.141 120.300 0.057 0.000 2.462 229 Y HA 0.451 5.001 4.550 0.000 0.000 0.346 229 Y C 1.025 176.902 175.900 -0.038 0.000 0.976 229 Y CA -0.985 57.121 58.100 0.010 0.000 1.044 229 Y CB 1.543 40.004 38.460 0.001 0.000 1.230 229 Y HN 0.628 nan 8.280 nan 0.000 0.455 230 T N -1.416 113.167 114.554 0.048 0.000 2.847 230 T HA 0.268 4.618 4.350 0.000 0.000 0.279 230 T C -2.163 172.458 174.700 -0.131 0.000 0.984 230 T CA -2.116 59.882 62.100 -0.171 0.000 0.988 230 T CB 1.481 70.066 68.868 -0.471 0.000 1.040 230 T HN 0.311 nan 8.240 nan 0.000 0.528 231 P HA -0.025 nan 4.420 nan 0.000 0.219 231 P C 0.831 178.069 177.300 -0.103 0.000 1.146 231 P CA 0.842 63.874 63.100 -0.113 0.000 0.808 231 P CB -0.035 31.615 31.700 -0.083 0.000 0.779 232 D N -1.648 118.673 120.400 -0.132 0.000 2.363 232 D HA -0.009 4.631 4.640 0.000 0.000 0.226 232 D C 0.304 176.575 176.300 -0.048 0.000 1.020 232 D CA 0.226 54.179 54.000 -0.078 0.000 0.892 232 D CB -0.404 40.354 40.800 -0.069 0.000 0.900 232 D HN -0.227 nan 8.370 nan 0.000 0.531 233 L N -0.696 120.510 121.223 -0.028 0.000 3.938 233 L HA -0.243 4.097 4.340 0.000 0.000 0.405 233 L C 0.239 177.197 176.870 0.148 0.000 1.202 233 L CA 0.636 55.496 54.840 0.034 0.000 0.920 233 L CB -2.001 40.010 42.059 -0.080 0.000 2.054 233 L HN 0.106 nan 8.230 nan 0.000 0.815 234 K N 0.219 120.682 120.400 0.104 0.000 2.205 234 K HA 0.537 4.857 4.320 0.000 0.000 0.279 234 K C 0.458 177.121 176.600 0.106 0.000 1.027 234 K CA -0.657 55.683 56.287 0.088 0.000 0.932 234 K CB 0.642 33.152 32.500 0.017 0.000 1.032 234 K HN 0.229 nan 8.250 nan 0.000 0.466 235 I N 4.156 124.756 120.570 0.050 0.000 2.471 235 I HA -0.021 4.149 4.170 0.000 0.000 0.286 235 I C 0.642 176.717 176.117 -0.069 0.000 1.079 235 I CA -0.099 61.139 61.300 -0.103 0.000 1.398 235 I CB 1.207 39.180 38.000 -0.045 0.000 1.403 235 I HN 0.438 nan 8.210 nan 0.000 0.530 236 V N 4.936 124.784 119.914 -0.110 0.000 3.382 236 V HA 0.451 4.571 4.120 0.000 0.000 0.296 236 V C 0.353 176.417 176.094 -0.049 0.000 1.529 236 V CA 0.321 62.592 62.300 -0.047 0.000 1.048 236 V CB 0.874 32.687 31.823 -0.017 0.000 0.878 236 V HN 0.949 nan 8.190 nan 0.000 0.442 237 G N 0.451 109.198 108.800 -0.087 0.000 2.498 237 G HA2 0.536 4.496 3.960 0.000 0.000 0.301 237 G HA3 0.536 4.496 3.960 0.000 0.000 0.301 237 G C -1.640 173.178 174.900 -0.136 0.000 1.577 237 G CA -0.443 44.606 45.100 -0.084 0.000 0.868 237 G HN 0.029 nan 8.290 nan 0.000 0.599 238 I N 0.479 120.958 120.570 -0.152 0.000 2.582 238 I HA 0.591 4.761 4.170 0.000 0.000 0.292 238 I C -0.661 175.322 176.117 -0.223 0.000 1.066 238 I CA -0.886 60.248 61.300 -0.276 0.000 1.053 238 I CB 2.687 40.513 38.000 -0.291 0.000 1.241 238 I HN 0.473 nan 8.210 nan 0.000 0.421 239 Q N 5.613 125.253 119.800 -0.268 0.000 2.295 239 Q HA 0.303 4.643 4.340 0.000 0.000 0.259 239 Q C -1.206 174.685 176.000 -0.181 0.000 0.966 239 Q CA -0.653 55.047 55.803 -0.172 0.000 0.763 239 Q CB 1.826 30.497 28.738 -0.112 0.000 1.283 239 Q HN 0.520 nan 8.270 nan 0.000 0.445 240 K N 1.905 122.220 120.400 -0.141 0.000 2.185 240 K HA 0.619 4.939 4.320 0.000 0.000 0.271 240 K C -1.020 175.545 176.600 -0.058 0.000 1.013 240 K CA -0.076 56.152 56.287 -0.099 0.000 0.943 240 K CB 1.096 33.553 32.500 -0.071 0.000 0.998 240 K HN 0.568 nan 8.250 nan 0.000 0.468 241 S N 0.933 116.611 115.700 -0.036 0.000 2.533 241 S HA 0.721 5.191 4.470 0.000 0.000 0.271 241 S C -1.357 173.243 174.600 -0.000 0.000 1.143 241 S CA 0.290 58.481 58.200 -0.015 0.000 0.891 241 S CB 1.448 64.641 63.200 -0.010 0.000 1.105 241 S HN 1.113 nan 8.310 nan 0.000 0.468 242 G N 2.742 111.546 108.800 0.005 0.000 2.459 242 G HA2 -0.024 3.936 3.960 0.000 0.000 0.685 242 G HA3 -0.024 3.936 3.960 0.000 0.000 0.685 242 G C -0.402 174.503 174.900 0.008 0.000 1.303 242 G CA -0.126 44.981 45.100 0.012 0.000 0.907 242 G HN 0.856 nan 8.290 nan 0.000 0.632 243 K N -0.134 120.272 120.400 0.009 0.000 2.458 243 K HA 0.434 4.754 4.320 0.000 0.000 0.194 243 K C 1.249 177.853 176.600 0.007 0.000 1.024 243 K CA 0.467 56.757 56.287 0.006 0.000 1.108 243 K CB 0.667 33.169 32.500 0.004 0.000 0.846 243 K HN 0.898 nan 8.250 nan 0.000 0.518 244 G N 0.557 109.363 108.800 0.011 0.000 2.705 244 G HA2 0.427 4.387 3.960 0.000 0.000 0.299 244 G HA3 0.427 4.387 3.960 0.000 0.000 0.299 244 G C -0.751 174.156 174.900 0.011 0.000 1.315 244 G CA -0.686 44.421 45.100 0.012 0.000 1.045 244 G HN 0.210 nan 8.290 nan 0.000 0.517 245 S N -1.700 114.007 115.700 0.012 0.000 2.798 245 S HA 0.844 5.314 4.470 0.000 0.000 0.312 245 S C -0.427 174.183 174.600 0.016 0.000 1.122 245 S CA -0.724 57.482 58.200 0.011 0.000 0.949 245 S CB 1.907 65.112 63.200 0.008 0.000 1.235 245 S HN 0.634 nan 8.310 nan 0.000 0.552 246 M N 1.864 121.473 119.600 0.016 0.000 2.365 246 M HA 0.371 4.851 4.480 0.000 0.000 0.287 246 M C -0.673 175.639 176.300 0.021 0.000 1.154 246 M CA -0.382 54.932 55.300 0.022 0.000 0.941 246 M CB 2.447 35.065 32.600 0.030 0.000 1.704 246 M HN 1.074 nan 8.290 nan 0.000 0.479 247 S N 2.694 118.405 115.700 0.019 0.000 2.632 247 S HA 0.409 4.879 4.470 0.000 0.000 0.267 247 S C 1.049 175.664 174.600 0.024 0.000 1.276 247 S CA -0.745 57.465 58.200 0.016 0.000 0.998 247 S CB 0.723 63.928 63.200 0.008 0.000 0.953 247 S HN 0.791 nan 8.310 nan 0.000 0.547 248 L N 0.844 122.080 121.223 0.021 0.000 1.997 248 L HA -0.244 4.096 4.340 0.000 0.000 0.216 248 L C 3.050 179.938 176.870 0.029 0.000 1.074 248 L CA 1.924 56.780 54.840 0.026 0.000 0.763 248 L CB -0.862 41.208 42.059 0.018 0.000 0.890 248 L HN 0.771 nan 8.230 nan 0.000 0.434 249 Q N -0.464 119.347 119.800 0.018 0.000 2.124 249 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 249 Q C 1.885 177.898 176.000 0.020 0.000 0.977 249 Q CA 1.370 57.182 55.803 0.014 0.000 0.850 249 Q CB -0.171 28.568 28.738 0.003 0.000 0.901 249 Q HN 0.497 nan 8.270 nan 0.000 0.429 250 D N 0.811 121.226 120.400 0.025 0.000 2.104 250 D HA -0.155 4.485 4.640 0.000 0.000 0.194 250 D C 1.842 178.183 176.300 0.068 0.000 0.994 250 D CA 1.100 55.121 54.000 0.036 0.000 0.830 250 D CB -0.128 40.694 40.800 0.035 0.000 0.959 250 D HN 0.267 nan 8.370 nan 0.000 0.452 251 I N 0.790 121.412 120.570 0.086 0.000 2.252 251 I HA -0.206 3.964 4.170 0.000 0.000 0.245 251 I C 2.230 178.426 176.117 0.133 0.000 1.102 251 I CA 0.803 62.195 61.300 0.154 0.000 1.385 251 I CB -0.148 37.939 38.000 0.144 0.000 1.064 251 I HN -0.082 nan 8.210 nan 0.000 0.414 252 D N 0.993 121.434 120.400 0.069 0.000 2.103 252 D HA -0.254 4.386 4.640 0.000 0.000 0.190 252 D C 2.159 178.453 176.300 -0.010 0.000 0.997 252 D CA 1.820 55.835 54.000 0.026 0.000 0.833 252 D CB -0.069 40.741 40.800 0.017 0.000 0.961 252 D HN 0.352 nan 8.370 nan 0.000 0.447 253 Q N -0.251 119.549 119.800 -0.000 0.000 2.084 253 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 253 Q C 2.263 178.244 176.000 -0.031 0.000 0.978 253 Q CA 1.454 57.246 55.803 -0.017 0.000 0.844 253 Q CB -0.171 28.564 28.738 -0.005 0.000 0.898 253 Q HN 0.331 nan 8.270 nan 0.000 0.426 254 A N 1.394 124.221 122.820 0.013 0.000 1.917 254 A HA -0.290 4.030 4.320 0.000 0.000 0.219 254 A C 1.937 179.413 177.584 -0.180 0.000 1.182 254 A CA 2.015 54.079 52.037 0.045 0.000 0.633 254 A CB -0.596 18.548 19.000 0.240 0.000 0.819 254 A HN 0.477 nan 8.150 nan 0.000 0.448 255 E N 0.417 120.357 120.200 -0.433 0.000 2.107 255 E HA -0.156 4.195 4.350 0.000 0.000 0.191 255 E C 1.597 177.966 176.600 -0.383 0.000 0.982 255 E CA 1.566 57.419 56.400 -0.911 0.000 0.809 255 E CB -0.498 28.598 29.700 -1.007 0.000 0.756 255 E HN 0.499 nan 8.360 nan 0.000 0.459 256 N N 0.211 118.783 118.700 -0.212 0.000 2.036 256 N HA -0.137 4.603 4.740 0.000 0.000 0.195 256 N C 1.722 177.152 175.510 -0.132 0.000 1.037 256 N CA 2.282 55.248 53.050 -0.139 0.000 0.855 256 N CB -0.848 37.586 38.487 -0.088 0.000 1.033 256 N HN 0.334 nan 8.380 nan 0.000 0.423 257 T N 1.224 115.715 114.554 -0.106 0.000 2.708 257 T HA -0.050 4.300 4.350 0.000 0.000 0.266 257 T C 2.005 176.668 174.700 -0.061 0.000 1.037 257 T CA 1.434 63.494 62.100 -0.067 0.000 1.146 257 T CB -0.448 68.399 68.868 -0.034 0.000 0.865 257 T HN 0.352 nan 8.240 nan 0.000 0.435 258 A N 1.746 124.525 122.820 -0.069 0.000 1.883 258 A HA -0.181 4.139 4.320 0.000 0.000 0.217 258 A C 2.302 179.821 177.584 -0.109 0.000 1.186 258 A CA 2.121 54.175 52.037 0.029 0.000 0.624 258 A CB -0.650 18.411 19.000 0.102 0.000 0.822 258 A HN 0.443 nan 8.150 nan 0.000 0.444 259 R N 0.081 120.401 120.500 -0.301 0.000 2.092 259 R HA -0.123 4.217 4.340 0.000 0.000 0.231 259 R C 2.449 178.512 176.300 -0.395 0.000 1.119 259 R CA 1.948 57.654 56.100 -0.657 0.000 0.970 259 R CB -0.289 29.713 30.300 -0.497 0.000 0.864 259 R HN 0.654 nan 8.270 nan 0.000 0.440 260 S N -1.209 114.360 115.700 -0.218 0.000 2.428 260 S HA -0.062 4.408 4.470 0.000 0.000 0.230 260 S C 1.740 176.276 174.600 -0.107 0.000 1.014 260 S CA 1.359 59.471 58.200 -0.147 0.000 0.957 260 S CB -0.119 63.022 63.200 -0.098 0.000 0.784 260 S HN 0.315 nan 8.310 nan 0.000 0.499 261 T N 2.533 117.043 114.554 -0.073 0.000 2.821 261 T HA 0.163 4.513 4.350 0.000 0.000 0.267 261 T C 2.225 176.897 174.700 -0.046 0.000 1.046 261 T CA 1.180 63.282 62.100 0.004 0.000 1.139 261 T CB -0.803 68.142 68.868 0.127 0.000 0.871 261 T HN 0.625 nan 8.240 nan 0.000 0.454 262 A N 1.276 124.023 122.820 -0.123 0.000 1.948 262 A HA -0.122 4.198 4.320 0.000 0.000 0.220 262 A C 2.545 180.046 177.584 -0.137 0.000 1.177 262 A CA 1.700 53.649 52.037 -0.147 0.000 0.636 262 A CB -1.118 17.666 19.000 -0.361 0.000 0.815 262 A HN 0.386 nan 8.150 nan 0.000 0.449 263 V N -0.117 119.707 119.914 -0.150 0.000 2.295 263 V HA -0.298 3.822 4.120 0.000 0.000 0.246 263 V C 2.412 178.453 176.094 -0.088 0.000 1.049 263 V CA 2.445 64.676 62.300 -0.115 0.000 1.024 263 V CB -0.802 30.956 31.823 -0.108 0.000 0.648 263 V HN 0.567 nan 8.190 nan 0.000 0.447 264 K N -0.132 120.221 120.400 -0.078 0.000 2.026 264 K HA -0.152 4.168 4.320 0.000 0.000 0.208 264 K C 2.106 178.652 176.600 -0.089 0.000 1.048 264 K CA 1.400 57.647 56.287 -0.066 0.000 0.929 264 K CB -0.426 32.050 32.500 -0.040 0.000 0.713 264 K HN 0.249 nan 8.250 nan 0.000 0.439 265 L N 1.292 122.436 121.223 -0.132 0.000 2.093 265 L HA -0.099 4.241 4.340 0.000 0.000 0.208 265 L C 1.841 178.636 176.870 -0.124 0.000 1.085 265 L CA 1.402 56.123 54.840 -0.197 0.000 0.755 265 L CB -0.254 41.596 42.059 -0.349 0.000 0.904 265 L HN 0.138 nan 8.230 nan 0.000 0.435 266 L N -0.793 120.375 121.223 -0.093 0.000 2.046 266 L HA -0.238 4.102 4.340 0.000 0.000 0.208 266 L C 2.534 179.366 176.870 -0.063 0.000 1.077 266 L CA 1.526 56.327 54.840 -0.066 0.000 0.747 266 L CB -0.541 41.485 42.059 -0.056 0.000 0.896 266 L HN 0.334 nan 8.230 nan 0.000 0.432 267 E N -0.365 119.796 120.200 -0.065 0.000 2.058 267 E HA -0.280 4.071 4.350 0.000 0.000 0.194 267 E C 2.123 178.686 176.600 -0.061 0.000 0.997 267 E CA 1.367 57.730 56.400 -0.061 0.000 0.801 267 E CB -0.044 29.621 29.700 -0.058 0.000 0.746 267 E HN 0.474 nan 8.360 nan 0.000 0.450 268 E N 0.409 120.577 120.200 -0.052 0.000 2.047 268 E HA -0.186 4.164 4.350 0.000 0.000 0.191 268 E C 2.191 178.822 176.600 0.052 0.000 0.987 268 E CA 0.435 56.820 56.400 -0.025 0.000 0.799 268 E CB 0.005 29.702 29.700 -0.006 0.000 0.752 268 E HN 0.054 nan 8.360 nan 0.000 0.449 269 L N 1.795 123.037 121.223 0.032 0.000 2.013 269 L HA -0.237 4.104 4.340 0.000 0.000 0.212 269 L C 1.924 178.794 176.870 -0.001 0.000 1.073 269 L CA 1.947 56.811 54.840 0.041 0.000 0.753 269 L CB -0.293 41.746 42.059 -0.033 0.000 0.890 269 L HN -0.048 nan 8.230 nan 0.000 0.432 270 K N -0.667 119.697 120.400 -0.061 0.000 2.057 270 K HA -0.201 4.119 4.320 0.000 0.000 0.207 270 K C 2.177 178.724 176.600 -0.088 0.000 1.049 270 K CA 1.635 57.861 56.287 -0.102 0.000 0.931 270 K CB -0.177 32.266 32.500 -0.096 0.000 0.714 270 K HN 0.301 nan 8.250 nan 0.000 0.440 271 K N 0.068 120.410 120.400 -0.098 0.000 2.032 271 K HA -0.195 4.125 4.320 0.000 0.000 0.209 271 K C 1.995 178.497 176.600 -0.164 0.000 1.048 271 K CA 1.774 57.971 56.287 -0.151 0.000 0.927 271 K CB -0.196 32.173 32.500 -0.218 0.000 0.712 271 K HN 0.293 nan 8.250 nan 0.000 0.441 272 H N 0.013 119.047 119.070 -0.059 0.000 2.387 272 H HA -0.054 4.503 4.556 0.000 0.000 0.299 272 H C 1.641 176.937 175.328 -0.052 0.000 1.090 272 H CA 1.241 57.260 56.048 -0.047 0.000 1.332 272 H CB 0.078 29.813 29.762 -0.045 0.000 1.386 272 H HN 0.072 nan 8.280 nan 0.000 0.516 273 L N -0.798 120.440 121.223 0.024 0.000 2.554 273 L HA 0.151 4.491 4.340 0.000 0.000 0.226 273 L C 1.145 177.985 176.870 -0.049 0.000 1.137 273 L CA 0.392 55.206 54.840 -0.044 0.000 0.863 273 L CB 0.069 42.012 42.059 -0.194 0.000 0.985 273 L HN 0.490 nan 8.230 nan 0.000 0.451 274 G N 1.322 110.094 108.800 -0.047 0.000 2.256 274 G HA2 -0.278 3.682 3.960 0.000 0.000 0.272 274 G HA3 -0.278 3.682 3.960 0.000 0.000 0.272 274 G C 0.400 175.266 174.900 -0.055 0.000 1.076 274 G CA 0.226 45.301 45.100 -0.042 0.000 0.882 274 G HN 0.290 nan 8.290 nan 0.000 0.497 275 I N 0.000 120.519 120.570 -0.085 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 275 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494