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 1dbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.546 174.600 -0.090 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 K N 2.111 122.431 120.400 -0.133 0.000 2.350 2 K HA 0.401 4.719 4.320 -0.003 0.000 0.279 2 K C 0.229 176.434 176.600 -0.658 0.000 1.027 2 K CA -0.155 55.876 56.287 -0.427 0.000 0.969 2 K CB 0.414 32.644 32.500 -0.450 0.000 0.954 2 K HN 0.851 nan 8.250 nan 0.000 0.474 3 R N 1.622 121.593 120.500 -0.881 0.000 2.564 3 R HA 0.445 4.784 4.340 -0.003 0.000 0.284 3 R C -1.346 174.381 176.300 -0.954 0.000 1.031 3 R CA -0.834 54.846 56.100 -0.698 0.000 0.904 3 R CB 0.841 30.937 30.300 -0.339 0.000 1.199 3 R HN 0.390 nan 8.270 nan 0.000 0.443 4 Y N 1.574 121.714 120.300 -0.266 0.000 2.524 4 Y HA 0.502 5.051 4.550 -0.002 0.000 0.347 4 Y C -0.987 174.936 175.900 0.039 0.000 1.005 4 Y CA -1.216 56.804 58.100 -0.134 0.000 1.025 4 Y CB 2.289 40.607 38.460 -0.237 0.000 1.275 4 Y HN 0.606 nan 8.280 nan 0.000 0.460 5 F N 2.558 122.593 119.950 0.142 0.000 2.427 5 F HA 0.739 5.265 4.527 -0.002 0.000 0.346 5 F C -1.108 174.768 175.800 0.126 0.000 1.120 5 F CA -1.076 57.007 58.000 0.139 0.000 1.033 5 F CB 0.839 39.934 39.000 0.157 0.000 1.126 5 F HN 0.202 nan 8.300 nan 0.000 0.462 6 V N 5.507 125.098 119.914 -0.538 0.000 2.398 6 V HA 0.516 4.634 4.120 -0.003 0.000 0.286 6 V C -0.057 175.691 176.094 -0.576 0.000 1.026 6 V CA -0.369 61.712 62.300 -0.364 0.000 0.868 6 V CB 1.406 33.105 31.823 -0.208 0.000 0.982 6 V HN 0.885 nan 8.190 nan 0.000 0.443 7 T N 3.145 117.574 114.554 -0.209 0.000 2.906 7 T HA 0.784 5.132 4.350 -0.003 0.000 0.295 7 T C -0.093 174.596 174.700 -0.018 0.000 1.075 7 T CA 0.002 62.051 62.100 -0.085 0.000 1.005 7 T CB 1.842 70.863 68.868 0.256 0.000 1.136 7 T HN 0.936 nan 8.240 nan 0.000 0.498 8 G N 0.189 108.987 108.800 -0.005 0.000 2.489 8 G HA2 0.483 4.442 3.960 -0.003 0.000 0.327 8 G HA3 0.483 4.442 3.960 -0.003 0.000 0.327 8 G C 0.981 175.887 174.900 0.009 0.000 1.189 8 G CA -0.041 45.062 45.100 0.005 0.000 0.962 8 G HN 0.835 nan 8.290 nan 0.000 0.486 9 T N -2.598 111.959 114.554 0.005 0.000 3.067 9 T HA 0.180 4.529 4.350 -0.003 0.000 0.261 9 T C 0.343 174.995 174.700 -0.079 0.000 1.110 9 T CA 0.952 63.047 62.100 -0.009 0.000 1.113 9 T CB 0.158 69.040 68.868 0.024 0.000 0.917 9 T HN 0.481 nan 8.240 nan 0.000 0.499 10 D N 0.423 120.782 120.400 -0.068 0.000 2.692 10 D HA 0.276 4.914 4.640 -0.003 0.000 0.290 10 D C -0.939 175.334 176.300 -0.045 0.000 1.281 10 D CA -0.345 53.584 54.000 -0.118 0.000 0.804 10 D CB 1.414 42.175 40.800 -0.065 0.000 1.331 10 D HN 0.183 nan 8.370 nan 0.000 0.432 11 T N -0.692 113.839 114.554 -0.039 0.000 2.898 11 T HA 0.381 4.729 4.350 -0.003 0.000 0.301 11 T C 0.131 174.837 174.700 0.010 0.000 1.049 11 T CA -0.164 61.931 62.100 -0.008 0.000 1.095 11 T CB 0.560 69.427 68.868 -0.002 0.000 0.976 11 T HN 0.515 nan 8.240 nan 0.000 0.539 12 E N -0.899 119.311 120.200 0.018 0.000 2.389 12 E HA -0.167 4.182 4.350 -0.003 0.000 0.243 12 E C 0.693 177.317 176.600 0.039 0.000 1.154 12 E CA 0.465 56.883 56.400 0.030 0.000 0.723 12 E CB -1.944 27.777 29.700 0.035 0.000 1.261 12 E HN 0.713 nan 8.360 nan 0.000 0.390 13 V N -3.351 116.583 119.914 0.033 0.000 3.621 13 V HA 0.436 4.555 4.120 -0.003 0.000 0.285 13 V C 1.265 177.388 176.094 0.048 0.000 1.346 13 V CA 0.634 62.961 62.300 0.045 0.000 1.104 13 V CB 0.731 32.579 31.823 0.041 0.000 0.913 13 V HN 0.665 nan 8.190 nan 0.000 0.432 14 G N 1.544 110.366 108.800 0.037 0.000 2.204 14 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.244 14 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.244 14 G C 0.723 175.636 174.900 0.021 0.000 1.062 14 G CA 0.671 45.790 45.100 0.032 0.000 0.798 14 G HN 0.678 nan 8.290 nan 0.000 0.496 15 K N -0.551 119.854 120.400 0.009 0.000 2.074 15 K HA -0.150 4.169 4.320 -0.003 0.000 0.209 15 K C 2.463 179.058 176.600 -0.009 0.000 1.048 15 K CA 2.286 58.568 56.287 -0.010 0.000 0.926 15 K CB -0.305 32.173 32.500 -0.036 0.000 0.713 15 K HN 0.369 nan 8.250 nan 0.000 0.444 16 T N 0.542 115.095 114.554 -0.002 0.000 2.821 16 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 16 T C 1.875 176.585 174.700 0.017 0.000 1.046 16 T CA 1.190 63.294 62.100 0.007 0.000 1.139 16 T CB -0.111 68.765 68.868 0.013 0.000 0.871 16 T HN 0.015 nan 8.240 nan 0.000 0.454 17 V N 1.898 121.822 119.914 0.017 0.000 2.255 17 V HA -0.217 3.902 4.120 -0.003 0.000 0.247 17 V C 2.933 179.043 176.094 0.026 0.000 1.051 17 V CA 1.885 64.197 62.300 0.019 0.000 1.018 17 V CB -1.247 30.584 31.823 0.015 0.000 0.641 17 V HN 0.542 nan 8.190 nan 0.000 0.445 18 A N -0.676 122.159 122.820 0.025 0.000 1.902 18 A HA -0.220 4.099 4.320 -0.003 0.000 0.217 18 A C 2.485 180.091 177.584 0.036 0.000 1.181 18 A CA 2.268 54.322 52.037 0.028 0.000 0.623 18 A CB -0.761 18.254 19.000 0.025 0.000 0.818 18 A HN 0.501 nan 8.150 nan 0.000 0.443 19 S N -1.008 114.712 115.700 0.033 0.000 2.370 19 S HA -0.209 4.259 4.470 -0.003 0.000 0.226 19 S C 1.930 176.572 174.600 0.069 0.000 1.033 19 S CA 1.500 59.732 58.200 0.054 0.000 1.011 19 S CB -0.658 62.563 63.200 0.034 0.000 0.852 19 S HN 0.723 nan 8.310 nan 0.000 0.457 20 C N 1.412 120.741 119.300 0.049 0.000 2.440 20 C HA 0.088 4.546 4.460 -0.003 0.000 0.278 20 C C 3.003 178.010 174.990 0.029 0.000 1.295 20 C CA 0.332 59.376 59.018 0.042 0.000 1.738 20 C CB -1.503 26.257 27.740 0.034 0.000 1.987 20 C HN 0.675 nan 8.230 nan 0.000 0.492 21 A N 0.359 123.199 122.820 0.033 0.000 1.902 21 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 21 A C 2.112 179.692 177.584 -0.005 0.000 1.181 21 A CA 1.359 53.413 52.037 0.027 0.000 0.623 21 A CB -0.575 18.459 19.000 0.058 0.000 0.818 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 L N -0.763 120.471 121.223 0.018 0.000 2.017 22 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 22 L C 2.609 179.407 176.870 -0.120 0.000 1.073 22 L CA 1.190 56.037 54.840 0.012 0.000 0.745 22 L CB -0.516 41.640 42.059 0.163 0.000 0.894 22 L HN 0.379 nan 8.230 nan 0.000 0.432 23 L N -0.853 120.352 121.223 -0.030 0.000 2.046 23 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 23 L C 2.720 179.495 176.870 -0.158 0.000 1.077 23 L CA 1.355 56.144 54.840 -0.085 0.000 0.747 23 L CB -0.416 41.677 42.059 0.057 0.000 0.896 23 L HN 0.341 nan 8.230 nan 0.000 0.432 24 Q N -0.592 119.150 119.800 -0.097 0.000 2.084 24 Q HA -0.186 4.152 4.340 -0.003 0.000 0.202 24 Q C 2.428 178.346 176.000 -0.137 0.000 0.978 24 Q CA 1.552 57.300 55.803 -0.092 0.000 0.844 24 Q CB -0.260 28.444 28.738 -0.056 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.426 25 A N 1.090 123.812 122.820 -0.164 0.000 1.902 25 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 25 A C 2.290 179.724 177.584 -0.251 0.000 1.181 25 A CA 1.579 53.511 52.037 -0.175 0.000 0.623 25 A CB -0.770 18.141 19.000 -0.149 0.000 0.818 25 A HN 0.397 nan 8.150 nan 0.000 0.443 26 A N -0.136 122.394 122.820 -0.484 0.000 1.902 26 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 26 A C 2.133 179.560 177.584 -0.261 0.000 1.181 26 A CA 2.002 53.624 52.037 -0.692 0.000 0.623 26 A CB -0.450 17.469 19.000 -1.801 0.000 0.818 26 A HN 0.572 nan 8.150 nan 0.000 0.443 27 K N -0.225 120.048 120.400 -0.212 0.000 2.057 27 K HA -0.063 4.256 4.320 -0.003 0.000 0.207 27 K C 2.061 178.619 176.600 -0.070 0.000 1.049 27 K CA 1.228 57.462 56.287 -0.087 0.000 0.931 27 K CB -0.336 32.123 32.500 -0.069 0.000 0.714 27 K HN 0.341 nan 8.250 nan 0.000 0.440 28 A N 0.822 123.589 122.820 -0.088 0.000 2.019 28 A HA -0.043 4.276 4.320 -0.003 0.000 0.219 28 A C 2.176 179.720 177.584 -0.067 0.000 1.164 28 A CA 1.636 53.629 52.037 -0.073 0.000 0.644 28 A CB -0.579 18.373 19.000 -0.080 0.000 0.805 28 A HN 0.472 nan 8.150 nan 0.000 0.449 29 A N -1.973 120.810 122.820 -0.061 0.000 2.206 29 A HA 0.395 4.714 4.320 -0.003 0.000 0.211 29 A C 1.780 179.280 177.584 -0.141 0.000 1.158 29 A CA 1.305 53.308 52.037 -0.057 0.000 0.761 29 A CB -0.747 18.277 19.000 0.041 0.000 0.801 29 A HN 1.841 nan 8.150 nan 0.000 0.473 30 G N -2.812 105.922 108.800 -0.110 0.000 2.159 30 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.227 30 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.227 30 G C -0.041 174.774 174.900 -0.143 0.000 0.986 30 G CA 0.071 45.089 45.100 -0.138 0.000 0.651 30 G HN 0.381 nan 8.290 nan 0.000 0.523 31 Y N 0.431 120.691 120.300 -0.066 0.000 2.300 31 Y HA 0.584 5.132 4.550 -0.003 0.000 0.328 31 Y C 1.487 177.393 175.900 0.010 0.000 1.270 31 Y CA -0.288 57.806 58.100 -0.010 0.000 1.352 31 Y CB 0.612 39.048 38.460 -0.040 0.000 1.286 31 Y HN 0.040 nan 8.280 nan 0.000 0.536 32 R N 1.552 122.204 120.500 0.255 0.000 2.230 32 R HA 0.225 4.564 4.340 -0.003 0.000 0.337 32 R C -0.320 176.110 176.300 0.217 0.000 1.063 32 R CA -0.417 55.784 56.100 0.169 0.000 0.935 32 R CB 0.234 30.613 30.300 0.132 0.000 1.121 32 R HN 0.713 nan 8.270 nan 0.000 0.486 33 T N -0.698 113.964 114.554 0.181 0.000 2.918 33 T HA 0.744 5.093 4.350 -0.003 0.000 0.283 33 T C -0.007 174.806 174.700 0.188 0.000 1.001 33 T CA -0.835 61.402 62.100 0.229 0.000 1.041 33 T CB 1.979 70.945 68.868 0.163 0.000 1.028 33 T HN 0.508 nan 8.240 nan 0.000 0.511 34 A N 0.847 123.804 122.820 0.230 0.000 2.488 34 A HA 0.788 5.106 4.320 -0.003 0.000 0.295 34 A C -0.059 177.648 177.584 0.204 0.000 1.045 34 A CA -0.624 51.514 52.037 0.168 0.000 0.703 34 A CB 1.360 20.428 19.000 0.113 0.000 1.271 34 A HN 1.333 nan 8.150 nan 0.000 0.400 35 G N 0.070 108.977 108.800 0.179 0.000 2.389 35 G HA2 0.571 4.530 3.960 -0.003 0.000 0.328 35 G HA3 0.571 4.530 3.960 -0.003 0.000 0.328 35 G C -1.451 173.592 174.900 0.238 0.000 1.133 35 G CA -0.370 44.846 45.100 0.193 0.000 0.891 35 G HN 1.006 nan 8.290 nan 0.000 0.485 36 Y N 0.872 121.213 120.300 0.068 0.000 2.361 36 Y HA 0.555 5.103 4.550 -0.003 0.000 0.328 36 Y C -0.597 175.343 175.900 0.067 0.000 1.044 36 Y CA -1.632 56.505 58.100 0.062 0.000 1.085 36 Y CB 2.224 40.750 38.460 0.109 0.000 1.194 36 Y HN 0.452 nan 8.280 nan 0.000 0.438 37 K N 9.219 129.500 120.400 -0.198 0.000 2.592 37 K HA 0.378 4.696 4.320 -0.003 0.000 0.212 37 K C -2.240 174.145 176.600 -0.359 0.000 1.013 37 K CA -2.105 54.045 56.287 -0.227 0.000 1.034 37 K CB 1.207 33.655 32.500 -0.086 0.000 1.292 37 K HN 0.304 nan 8.250 nan 0.000 0.521 38 P HA -0.163 nan 4.420 nan 0.000 0.216 38 P C 0.108 177.384 177.300 -0.039 0.000 1.153 38 P CA 0.815 63.639 63.100 -0.459 0.000 0.858 38 P CB 0.273 31.617 31.700 -0.593 0.000 0.789 39 V N -0.392 119.558 119.914 0.060 0.000 2.588 39 V HA 0.700 4.819 4.120 -0.003 0.000 0.304 39 V C -0.233 175.975 176.094 0.191 0.000 1.042 39 V CA -0.802 61.606 62.300 0.179 0.000 0.877 39 V CB 1.729 33.639 31.823 0.144 0.000 0.996 39 V HN 0.182 nan 8.190 nan 0.000 0.425 40 A N 3.234 126.191 122.820 0.228 0.000 2.459 40 A HA 0.861 5.180 4.320 -0.003 0.000 0.296 40 A C -0.597 177.149 177.584 0.270 0.000 1.039 40 A CA -0.443 51.711 52.037 0.194 0.000 0.698 40 A CB 1.954 21.035 19.000 0.136 0.000 1.261 40 A HN 0.661 nan 8.150 nan 0.000 0.405 41 S N 0.050 115.878 115.700 0.214 0.000 2.568 41 S HA 0.832 5.300 4.470 -0.003 0.000 0.302 41 S C 0.258 174.940 174.600 0.138 0.000 1.082 41 S CA 0.219 58.546 58.200 0.210 0.000 1.009 41 S CB 1.699 64.975 63.200 0.127 0.000 1.069 41 S HN 2.437 nan 8.310 nan 0.000 0.500 42 G N 1.857 110.732 108.800 0.125 0.000 2.884 42 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.261 42 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.261 42 G C -0.483 174.466 174.900 0.081 0.000 1.025 42 G CA -0.440 44.710 45.100 0.085 0.000 1.228 42 G HN 0.684 nan 8.290 nan 0.000 0.558 43 S N 1.027 116.771 115.700 0.074 0.000 2.569 43 S HA 0.692 5.160 4.470 -0.003 0.000 0.280 43 S C -0.462 174.152 174.600 0.025 0.000 1.111 43 S CA -1.088 57.144 58.200 0.053 0.000 0.887 43 S CB 2.259 65.497 63.200 0.063 0.000 1.095 43 S HN 0.512 nan 8.310 nan 0.000 0.476 44 E N 2.105 122.306 120.200 0.002 0.000 2.313 44 E HA 0.210 4.558 4.350 -0.003 0.000 0.272 44 E C -0.251 176.329 176.600 -0.033 0.000 1.038 44 E CA -0.522 55.870 56.400 -0.013 0.000 0.863 44 E CB 0.972 30.661 29.700 -0.019 0.000 1.060 44 E HN 0.601 nan 8.360 nan 0.000 0.402 45 K N -0.074 120.311 120.400 -0.026 0.000 2.205 45 K HA 0.376 4.695 4.320 -0.003 0.000 0.279 45 K C -0.022 176.551 176.600 -0.045 0.000 1.027 45 K CA -0.545 55.721 56.287 -0.035 0.000 0.932 45 K CB 0.811 33.299 32.500 -0.020 0.000 1.032 45 K HN 0.473 nan 8.250 nan 0.000 0.466 46 T N -0.950 113.568 114.554 -0.061 0.000 2.864 46 T HA 0.375 4.723 4.350 -0.003 0.000 0.289 46 T C -2.064 172.605 174.700 -0.053 0.000 1.082 46 T CA -1.864 60.199 62.100 -0.062 0.000 1.009 46 T CB 1.427 70.240 68.868 -0.090 0.000 1.234 46 T HN 0.328 nan 8.240 nan 0.000 0.526 47 P HA 0.083 nan 4.420 nan 0.000 0.225 47 P C 0.589 177.866 177.300 -0.039 0.000 1.148 47 P CA 0.835 63.914 63.100 -0.035 0.000 0.779 47 P CB 0.106 31.789 31.700 -0.029 0.000 0.780 48 E N -1.175 118.993 120.200 -0.055 0.000 2.501 48 E HA 0.385 4.734 4.350 -0.003 0.000 0.201 48 E C 0.775 177.334 176.600 -0.068 0.000 1.016 48 E CA -0.088 56.279 56.400 -0.055 0.000 0.920 48 E CB 0.408 30.074 29.700 -0.057 0.000 1.023 48 E HN 0.119 nan 8.360 nan 0.000 0.474 49 G N 0.824 109.580 108.800 -0.074 0.000 2.384 49 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.668 49 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.668 49 G C -0.967 173.869 174.900 -0.106 0.000 1.280 49 G CA -1.154 43.901 45.100 -0.076 0.000 0.992 49 G HN 0.038 nan 8.290 nan 0.000 0.512 50 L N 0.591 121.760 121.223 -0.090 0.000 2.416 50 L HA 0.523 4.862 4.340 -0.003 0.000 0.272 50 L C 0.698 177.458 176.870 -0.182 0.000 1.161 50 L CA -0.326 54.460 54.840 -0.090 0.000 0.845 50 L CB 0.470 42.505 42.059 -0.039 0.000 1.119 50 L HN 0.427 nan 8.230 nan 0.000 0.464 51 R N 2.660 123.046 120.500 -0.190 0.000 2.561 51 R HA 0.315 4.654 4.340 -0.003 0.000 0.297 51 R C -0.892 175.379 176.300 -0.049 0.000 0.969 51 R CA -0.674 55.231 56.100 -0.325 0.000 0.879 51 R CB 1.921 31.999 30.300 -0.371 0.000 1.178 51 R HN 0.609 nan 8.270 nan 0.000 0.445 52 N N 0.628 119.408 118.700 0.133 0.000 2.400 52 N HA 0.023 4.761 4.740 -0.003 0.000 0.288 52 N C 0.724 176.328 175.510 0.155 0.000 1.024 52 N CA -0.012 53.133 53.050 0.159 0.000 0.894 52 N CB 1.519 40.128 38.487 0.203 0.000 1.173 52 N HN 0.566 nan 8.380 nan 0.000 0.487 53 S N 2.779 118.535 115.700 0.094 0.000 2.382 53 S HA -0.133 4.335 4.470 -0.003 0.000 0.228 53 S C 0.877 175.529 174.600 0.086 0.000 1.027 53 S CA 0.991 59.238 58.200 0.078 0.000 0.991 53 S CB -0.043 63.186 63.200 0.049 0.000 0.823 53 S HN 0.604 nan 8.310 nan 0.000 0.469 54 D N 2.380 122.828 120.400 0.081 0.000 2.144 54 D HA 0.108 4.746 4.640 -0.003 0.000 0.200 54 D C 2.292 178.635 176.300 0.072 0.000 0.978 54 D CA 1.364 55.401 54.000 0.063 0.000 0.833 54 D CB -0.658 40.169 40.800 0.045 0.000 0.961 54 D HN 0.562 nan 8.370 nan 0.000 0.470 55 A N 0.851 123.731 122.820 0.100 0.000 1.930 55 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 55 A C 2.382 180.045 177.584 0.131 0.000 1.175 55 A CA 0.738 52.818 52.037 0.072 0.000 0.627 55 A CB -0.750 18.264 19.000 0.023 0.000 0.815 55 A HN 0.180 nan 8.150 nan 0.000 0.443 56 L N -0.771 120.582 121.223 0.218 0.000 2.079 56 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 56 L C 3.091 180.027 176.870 0.111 0.000 1.081 56 L CA 1.057 56.011 54.840 0.191 0.000 0.752 56 L CB -0.537 41.610 42.059 0.146 0.000 0.896 56 L HN 0.461 nan 8.230 nan 0.000 0.433 57 A N 0.141 123.012 122.820 0.085 0.000 1.902 57 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 57 A C 2.229 179.850 177.584 0.062 0.000 1.181 57 A CA 1.357 53.431 52.037 0.061 0.000 0.623 57 A CB -0.627 18.402 19.000 0.049 0.000 0.818 57 A HN 0.357 nan 8.150 nan 0.000 0.443 58 L N -0.913 120.349 121.223 0.065 0.000 2.056 58 L HA -0.231 4.107 4.340 -0.003 0.000 0.207 58 L C 2.900 179.815 176.870 0.074 0.000 1.078 58 L CA 1.780 56.662 54.840 0.070 0.000 0.749 58 L CB -0.645 41.453 42.059 0.066 0.000 0.901 58 L HN 0.615 nan 8.230 nan 0.000 0.433 59 Q N 0.368 120.211 119.800 0.072 0.000 2.030 59 Q HA -0.265 4.074 4.340 -0.003 0.000 0.204 59 Q C 2.490 178.533 176.000 0.071 0.000 0.986 59 Q CA 1.649 57.497 55.803 0.074 0.000 0.843 59 Q CB -0.111 28.688 28.738 0.102 0.000 0.904 59 Q HN 0.240 nan 8.270 nan 0.000 0.420 60 R N 0.286 120.827 120.500 0.069 0.000 2.115 60 R HA -0.078 4.261 4.340 -0.003 0.000 0.230 60 R C 0.944 177.271 176.300 0.045 0.000 1.111 60 R CA 1.340 57.472 56.100 0.054 0.000 0.976 60 R CB -0.281 30.048 30.300 0.049 0.000 0.870 60 R HN 0.418 nan 8.270 nan 0.000 0.445 61 N N 0.632 119.361 118.700 0.049 0.000 2.398 61 N HA 0.013 4.751 4.740 -0.003 0.000 0.188 61 N C -0.373 175.166 175.510 0.049 0.000 1.122 61 N CA 0.088 53.163 53.050 0.041 0.000 0.866 61 N CB 0.486 38.997 38.487 0.040 0.000 0.970 61 N HN 0.034 nan 8.380 nan 0.000 0.462 62 S N 0.076 115.813 115.700 0.063 0.000 2.565 62 S HA 0.073 4.541 4.470 -0.003 0.000 0.274 62 S C 1.495 176.128 174.600 0.056 0.000 1.309 62 S CA -0.627 57.618 58.200 0.075 0.000 1.043 62 S CB 1.676 64.927 63.200 0.086 0.000 0.939 62 S HN 0.337 nan 8.310 nan 0.000 0.504 63 S N 2.536 118.270 115.700 0.057 0.000 2.436 63 S HA 0.068 4.537 4.470 -0.003 0.000 0.228 63 S C 0.556 175.183 174.600 0.045 0.000 1.014 63 S CA 0.288 58.513 58.200 0.042 0.000 0.950 63 S CB -0.545 62.679 63.200 0.040 0.000 0.784 63 S HN 0.558 nan 8.310 nan 0.000 0.504 64 L N 1.636 122.894 121.223 0.057 0.000 2.418 64 L HA 0.348 4.687 4.340 -0.003 0.000 0.265 64 L C 0.371 177.268 176.870 0.045 0.000 1.143 64 L CA -0.602 54.267 54.840 0.050 0.000 0.809 64 L CB 0.490 42.581 42.059 0.054 0.000 1.124 64 L HN 0.191 nan 8.230 nan 0.000 0.456 65 Q N 3.045 122.868 119.800 0.038 0.000 2.307 65 Q HA 0.484 4.823 4.340 -0.003 0.000 0.259 65 Q C -1.140 174.883 176.000 0.038 0.000 0.998 65 Q CA -0.037 55.788 55.803 0.037 0.000 0.923 65 Q CB 0.996 29.753 28.738 0.031 0.000 1.196 65 Q HN 0.412 nan 8.270 nan 0.000 0.416 66 L N 1.768 123.018 121.223 0.044 0.000 2.370 66 L HA 0.476 4.814 4.340 -0.003 0.000 0.266 66 L C -0.354 176.548 176.870 0.053 0.000 1.002 66 L CA -1.167 53.698 54.840 0.042 0.000 0.818 66 L CB 1.944 44.027 42.059 0.041 0.000 1.325 66 L HN 0.455 nan 8.230 nan 0.000 0.418 67 D N 0.027 120.456 120.400 0.049 0.000 2.304 67 D HA 0.021 4.659 4.640 -0.003 0.000 0.247 67 D C 0.461 176.814 176.300 0.088 0.000 1.089 67 D CA -0.143 53.901 54.000 0.073 0.000 0.910 67 D CB 1.512 42.345 40.800 0.055 0.000 1.199 67 D HN 0.466 nan 8.370 nan 0.000 0.426 68 Y N 2.078 122.391 120.300 0.022 0.000 2.114 68 Y HA -0.290 4.258 4.550 -0.003 0.000 0.282 68 Y C 2.209 178.124 175.900 0.026 0.000 1.165 68 Y CA 2.373 60.488 58.100 0.025 0.000 1.148 68 Y CB -0.128 38.339 38.460 0.012 0.000 0.972 68 Y HN 0.510 nan 8.280 nan 0.000 0.504 69 A N -1.134 121.740 122.820 0.090 0.000 2.019 69 A HA -0.171 4.148 4.320 -0.003 0.000 0.219 69 A C 2.161 179.716 177.584 -0.048 0.000 1.164 69 A CA 2.074 54.113 52.037 0.004 0.000 0.644 69 A CB -1.136 17.887 19.000 0.039 0.000 0.805 69 A HN 0.538 nan 8.150 nan 0.000 0.449 70 T N -0.666 113.872 114.554 -0.026 0.000 2.812 70 T HA -0.071 4.277 4.350 -0.003 0.000 0.264 70 T C 1.843 176.572 174.700 0.048 0.000 1.042 70 T CA 1.481 63.579 62.100 -0.003 0.000 1.140 70 T CB -0.284 68.581 68.868 -0.005 0.000 0.870 70 T HN 0.173 nan 8.240 nan 0.000 0.445 71 V N 1.619 121.519 119.914 -0.023 0.000 2.453 71 V HA 0.050 4.169 4.120 -0.003 0.000 0.247 71 V C 0.990 177.063 176.094 -0.036 0.000 1.048 71 V CA 1.048 63.361 62.300 0.021 0.000 1.049 71 V CB -0.404 31.351 31.823 -0.114 0.000 0.672 71 V HN 0.450 nan 8.190 nan 0.000 0.457 72 N N -0.194 118.338 118.700 -0.281 0.000 2.675 72 N HA 0.244 4.982 4.740 -0.003 0.000 0.254 72 N C -1.873 173.532 175.510 -0.176 0.000 1.224 72 N CA -1.600 51.292 53.050 -0.264 0.000 0.777 72 N CB 1.659 39.890 38.487 -0.428 0.000 1.256 72 N HN -0.042 nan 8.380 nan 0.000 0.531 73 P HA -0.072 nan 4.420 nan 0.000 0.218 73 P C -0.459 176.625 177.300 -0.360 0.000 1.149 73 P CA 1.153 64.123 63.100 -0.218 0.000 0.817 73 P CB 0.123 31.681 31.700 -0.238 0.000 0.785 74 Y N 0.219 120.454 120.300 -0.109 0.000 2.417 74 Y HA 0.336 4.884 4.550 -0.003 0.000 0.336 74 Y C 0.408 176.157 175.900 -0.251 0.000 0.961 74 Y CA -0.301 57.677 58.100 -0.204 0.000 1.215 74 Y CB 0.749 39.164 38.460 -0.075 0.000 1.120 74 Y HN -0.275 nan 8.280 nan 0.000 0.499 75 T N 4.493 118.880 114.554 -0.277 0.000 2.812 75 T HA 0.599 4.948 4.350 -0.003 0.000 0.282 75 T C -0.897 173.545 174.700 -0.431 0.000 0.990 75 T CA -0.673 61.319 62.100 -0.180 0.000 0.960 75 T CB 0.544 69.421 68.868 0.014 0.000 0.948 75 T HN 0.158 nan 8.240 nan 0.000 0.438 76 F N 0.676 120.680 119.950 0.090 0.000 2.532 76 F HA 0.631 5.157 4.527 -0.003 0.000 0.321 76 F C 1.238 177.065 175.800 0.044 0.000 1.089 76 F CA -1.298 56.738 58.000 0.060 0.000 0.926 76 F CB 1.455 40.482 39.000 0.045 0.000 1.168 76 F HN 0.666 nan 8.300 nan 0.000 0.459 77 A N 1.097 124.039 122.820 0.205 0.000 1.855 77 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 77 A C 0.933 178.580 177.584 0.105 0.000 1.191 77 A CA 0.870 52.977 52.037 0.117 0.000 0.613 77 A CB -0.518 18.530 19.000 0.080 0.000 0.829 77 A HN 0.757 nan 8.150 nan 0.000 0.442 78 E N 1.313 121.576 120.200 0.104 0.000 2.316 78 E HA 0.171 4.519 4.350 -0.003 0.000 0.275 78 E C -2.353 174.282 176.600 0.057 0.000 1.029 78 E CA -2.210 54.226 56.400 0.060 0.000 0.871 78 E CB 0.803 30.521 29.700 0.030 0.000 1.022 78 E HN 0.184 nan 8.360 nan 0.000 0.418 79 P HA 0.051 nan 4.420 nan 0.000 0.230 79 P C -0.733 176.577 177.300 0.017 0.000 1.791 79 P CA 0.044 63.169 63.100 0.040 0.000 1.020 79 P CB 0.386 32.109 31.700 0.038 0.000 1.977 80 T N -0.162 114.390 114.554 -0.004 0.000 2.858 80 T HA 0.323 4.671 4.350 -0.003 0.000 0.285 80 T C -0.435 174.238 174.700 -0.045 0.000 1.052 80 T CA -0.544 61.538 62.100 -0.030 0.000 1.009 80 T CB 1.279 70.110 68.868 -0.060 0.000 1.241 80 T HN 0.019 nan 8.240 nan 0.000 0.542 81 S N 1.677 117.351 115.700 -0.043 0.000 2.546 81 S HA 0.162 4.631 4.470 -0.003 0.000 0.290 81 S C -1.602 172.935 174.600 -0.105 0.000 1.290 81 S CA -0.855 57.343 58.200 -0.004 0.000 1.069 81 S CB 0.431 63.689 63.200 0.097 0.000 0.846 81 S HN 0.480 nan 8.310 nan 0.000 0.495 82 P HA -0.206 nan 4.420 nan 0.000 0.216 82 P C 1.343 178.456 177.300 -0.311 0.000 1.154 82 P CA 1.502 64.445 63.100 -0.262 0.000 0.865 82 P CB -0.187 31.432 31.700 -0.135 0.000 0.789 83 H N -0.796 118.147 119.070 -0.212 0.000 2.456 83 H HA -0.028 4.526 4.556 -0.003 0.000 0.296 83 H C 1.741 176.969 175.328 -0.166 0.000 1.079 83 H CA 1.064 57.007 56.048 -0.175 0.000 1.322 83 H CB -1.158 28.540 29.762 -0.107 0.000 1.388 83 H HN 0.173 nan 8.280 nan 0.000 0.538 84 I N 0.949 121.041 120.570 -0.798 0.000 2.193 84 I HA -0.199 3.969 4.170 -0.003 0.000 0.240 84 I C 2.438 178.347 176.117 -0.346 0.000 1.084 84 I CA 1.188 62.139 61.300 -0.582 0.000 1.365 84 I CB -0.169 37.548 38.000 -0.472 0.000 1.064 84 I HN 0.152 nan 8.210 nan 0.000 0.410 85 I N -0.568 119.785 120.570 -0.361 0.000 2.394 85 I HA -0.192 3.977 4.170 -0.003 0.000 0.251 85 I C 2.623 178.538 176.117 -0.337 0.000 1.136 85 I CA 1.255 62.369 61.300 -0.310 0.000 1.425 85 I CB -1.206 36.606 38.000 -0.314 0.000 1.079 85 I HN 0.080 nan 8.210 nan 0.000 0.425 86 S N 1.203 116.589 115.700 -0.523 0.000 2.353 86 S HA -0.227 4.242 4.470 -0.003 0.000 0.222 86 S C 2.303 176.846 174.600 -0.094 0.000 1.035 86 S CA 1.705 59.719 58.200 -0.309 0.000 1.025 86 S CB -0.653 62.366 63.200 -0.302 0.000 0.902 86 S HN 0.603 nan 8.310 nan 0.000 0.440 87 A N 0.847 123.594 122.820 -0.123 0.000 1.902 87 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 87 A C 2.224 179.782 177.584 -0.044 0.000 1.181 87 A CA 1.824 53.822 52.037 -0.065 0.000 0.623 87 A CB -1.038 17.916 19.000 -0.076 0.000 0.818 87 A HN 0.759 nan 8.150 nan 0.000 0.443 88 Q N -0.390 119.371 119.800 -0.065 0.000 2.096 88 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 88 Q C 1.737 177.741 176.000 0.006 0.000 0.982 88 Q CA 1.877 57.659 55.803 -0.034 0.000 0.850 88 Q CB -0.146 28.563 28.738 -0.048 0.000 0.901 88 Q HN 0.777 nan 8.270 nan 0.000 0.422 89 E N -1.197 119.024 120.200 0.035 0.000 2.371 89 E HA 0.016 4.364 4.350 -0.003 0.000 0.194 89 E C 0.637 177.285 176.600 0.080 0.000 1.012 89 E CA 0.375 56.826 56.400 0.085 0.000 0.860 89 E CB 0.236 30.045 29.700 0.182 0.000 0.811 89 E HN 0.624 nan 8.360 nan 0.000 0.502 90 G N 2.499 111.336 108.800 0.062 0.000 2.198 90 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.257 90 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.257 90 G C 0.136 175.087 174.900 0.085 0.000 1.042 90 G CA 0.465 45.598 45.100 0.056 0.000 0.791 90 G HN 0.220 nan 8.290 nan 0.000 0.502 91 R N 0.460 121.042 120.500 0.136 0.000 2.363 91 R HA 0.496 4.834 4.340 -0.003 0.000 0.297 91 R C -2.661 173.752 176.300 0.188 0.000 1.208 91 R CA -1.898 54.315 56.100 0.189 0.000 1.121 91 R CB 1.348 31.812 30.300 0.274 0.000 1.124 91 R HN 0.097 nan 8.270 nan 0.000 0.561 92 P HA 0.023 nan 4.420 nan 0.000 0.269 92 P C -0.570 176.732 177.300 0.004 0.000 1.209 92 P CA 0.136 63.262 63.100 0.043 0.000 0.776 92 P CB 0.730 32.447 31.700 0.029 0.000 0.876 93 I N 3.041 123.524 120.570 -0.145 0.000 2.297 93 I HA 0.140 4.308 4.170 -0.003 0.000 0.291 93 I C 0.659 176.630 176.117 -0.244 0.000 1.033 93 I CA -0.409 60.613 61.300 -0.463 0.000 1.253 93 I CB 0.584 38.280 38.000 -0.507 0.000 1.396 93 I HN 0.150 nan 8.210 nan 0.000 0.476 94 E N 4.510 124.644 120.200 -0.110 0.000 2.167 94 E HA 0.112 4.461 4.350 -0.003 0.000 0.284 94 E C 0.752 177.333 176.600 -0.030 0.000 1.016 94 E CA -0.105 56.277 56.400 -0.030 0.000 0.817 94 E CB 1.939 31.690 29.700 0.084 0.000 1.080 94 E HN 0.542 nan 8.360 nan 0.000 0.397 95 S N 3.304 118.932 115.700 -0.120 0.000 2.383 95 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 95 S C 1.711 176.396 174.600 0.142 0.000 1.030 95 S CA 1.012 59.222 58.200 0.016 0.000 1.002 95 S CB 0.027 63.158 63.200 -0.114 0.000 0.829 95 S HN 0.505 nan 8.310 nan 0.000 0.467 96 L N 0.730 121.997 121.223 0.074 0.000 2.141 96 L HA -0.040 4.298 4.340 -0.003 0.000 0.209 96 L C 2.380 179.327 176.870 0.128 0.000 1.094 96 L CA 0.850 55.752 54.840 0.104 0.000 0.763 96 L CB -0.566 41.523 42.059 0.052 0.000 0.908 96 L HN 0.256 nan 8.230 nan 0.000 0.437 97 V N -0.345 119.646 119.914 0.129 0.000 2.379 97 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 97 V C 2.467 178.666 176.094 0.175 0.000 1.044 97 V CA 1.575 63.958 62.300 0.138 0.000 1.036 97 V CB -0.312 31.616 31.823 0.175 0.000 0.664 97 V HN 0.371 nan 8.190 nan 0.000 0.453 98 M N -0.392 119.304 119.600 0.160 0.000 2.117 98 M HA -0.158 4.321 4.480 -0.003 0.000 0.262 98 M C 2.430 178.950 176.300 0.367 0.000 1.065 98 M CA 1.836 57.178 55.300 0.070 0.000 1.114 98 M CB -0.499 31.747 32.600 -0.590 0.000 1.361 98 M HN 0.279 nan 8.290 nan 0.000 0.408 99 S N 0.528 116.514 115.700 0.478 0.000 2.383 99 S HA -0.047 4.421 4.470 -0.003 0.000 0.227 99 S C 2.107 176.872 174.600 0.275 0.000 1.026 99 S CA 1.218 59.732 58.200 0.524 0.000 0.981 99 S CB -0.319 63.137 63.200 0.425 0.000 0.818 99 S HN 0.545 nan 8.310 nan 0.000 0.472 100 A N 1.521 124.454 122.820 0.188 0.000 1.877 100 A HA 0.042 4.360 4.320 -0.003 0.000 0.216 100 A C 2.337 179.953 177.584 0.053 0.000 1.186 100 A CA 1.772 53.867 52.037 0.097 0.000 0.620 100 A CB -1.453 17.589 19.000 0.070 0.000 0.822 100 A HN 0.518 nan 8.150 nan 0.000 0.443 101 G N -0.500 108.349 108.800 0.081 0.000 2.450 101 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.220 101 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.220 101 G C 1.567 176.241 174.900 -0.375 0.000 1.130 101 G CA 0.942 46.008 45.100 -0.057 0.000 0.760 101 G HN 0.424 nan 8.290 nan 0.000 0.557 102 L N -0.094 121.004 121.223 -0.208 0.000 2.017 102 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 102 L C 3.195 179.994 176.870 -0.119 0.000 1.073 102 L CA 1.036 55.756 54.840 -0.200 0.000 0.745 102 L CB -0.177 42.027 42.059 0.241 0.000 0.894 102 L HN 0.147 nan 8.230 nan 0.000 0.432 103 R N -0.064 120.418 120.500 -0.031 0.000 2.081 103 R HA -0.132 4.207 4.340 -0.003 0.000 0.235 103 R C 2.173 178.444 176.300 -0.049 0.000 1.131 103 R CA 1.356 57.442 56.100 -0.024 0.000 0.960 103 R CB -1.060 29.243 30.300 0.005 0.000 0.856 103 R HN 0.418 nan 8.270 nan 0.000 0.436 104 A N 1.617 124.394 122.820 -0.070 0.000 1.883 104 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 104 A C 2.430 179.966 177.584 -0.080 0.000 1.186 104 A CA 1.321 53.317 52.037 -0.068 0.000 0.624 104 A CB -0.665 18.289 19.000 -0.076 0.000 0.822 104 A HN 0.198 nan 8.150 nan 0.000 0.444 105 L N -0.912 120.227 121.223 -0.140 0.000 2.093 105 L HA -0.181 4.158 4.340 -0.003 0.000 0.208 105 L C 2.478 179.318 176.870 -0.050 0.000 1.085 105 L CA 1.507 56.282 54.840 -0.109 0.000 0.755 105 L CB -0.601 41.347 42.059 -0.186 0.000 0.904 105 L HN 0.476 nan 8.230 nan 0.000 0.435 106 E N -0.463 119.705 120.200 -0.053 0.000 2.333 106 E HA -0.217 4.132 4.350 -0.003 0.000 0.198 106 E C 1.946 178.543 176.600 -0.004 0.000 1.007 106 E CA 0.439 56.825 56.400 -0.022 0.000 0.845 106 E CB 0.062 29.745 29.700 -0.029 0.000 0.766 106 E HN 0.375 nan 8.360 nan 0.000 0.507 107 Q N -0.126 119.669 119.800 -0.009 0.000 2.451 107 Q HA -0.037 4.301 4.340 -0.003 0.000 0.206 107 Q C 1.229 177.237 176.000 0.012 0.000 0.947 107 Q CA 0.894 56.698 55.803 0.001 0.000 0.937 107 Q CB 0.509 29.244 28.738 -0.004 0.000 1.025 107 Q HN 0.480 nan 8.270 nan 0.000 0.511 108 Q N -1.849 117.961 119.800 0.017 0.000 2.404 108 Q HA 0.329 4.667 4.340 -0.003 0.000 0.262 108 Q C 0.031 176.064 176.000 0.054 0.000 0.846 108 Q CA 0.143 55.965 55.803 0.031 0.000 0.978 108 Q CB 0.965 29.718 28.738 0.025 0.000 1.156 108 Q HN 0.058 nan 8.270 nan 0.000 0.548 109 A N 0.730 123.588 122.820 0.063 0.000 2.325 109 A HA 0.342 4.661 4.320 -0.003 0.000 0.333 109 A C -0.314 177.347 177.584 0.128 0.000 1.155 109 A CA -0.470 51.632 52.037 0.108 0.000 0.814 109 A CB 0.844 19.916 19.000 0.121 0.000 1.206 109 A HN -0.033 nan 8.150 nan 0.000 0.482 110 D N -0.347 120.177 120.400 0.207 0.000 2.327 110 D HA 0.049 4.687 4.640 -0.003 0.000 0.205 110 D C -0.748 175.735 176.300 0.306 0.000 0.989 110 D CA 1.097 55.257 54.000 0.266 0.000 0.873 110 D CB 0.293 41.333 40.800 0.400 0.000 0.955 110 D HN 0.585 nan 8.370 nan 0.000 0.515 111 W N 1.252 122.581 121.300 0.048 0.000 2.728 111 W HA 0.370 5.030 4.660 -0.001 0.000 0.324 111 W C -1.517 175.008 176.519 0.009 0.000 1.012 111 W CA -0.497 56.811 57.345 -0.062 0.000 1.279 111 W CB 0.985 30.300 29.460 -0.241 0.000 1.289 111 W HN -0.460 nan 8.180 nan 0.000 0.418 112 V N 6.800 126.657 119.914 -0.094 0.000 2.459 112 V HA 0.482 4.601 4.120 -0.003 0.000 0.295 112 V C -0.802 175.217 176.094 -0.126 0.000 1.029 112 V CA -0.997 61.300 62.300 -0.007 0.000 0.874 112 V CB 1.455 33.269 31.823 -0.014 0.000 0.985 112 V HN 0.330 nan 8.190 nan 0.000 0.438 113 L N 5.999 127.268 121.223 0.076 0.000 2.305 113 L HA 0.670 5.009 4.340 -0.003 0.000 0.284 113 L C -0.474 176.498 176.870 0.170 0.000 1.013 113 L CA -0.049 54.841 54.840 0.084 0.000 0.819 113 L CB 1.811 44.004 42.059 0.222 0.000 1.227 113 L HN 0.471 nan 8.230 nan 0.000 0.417 114 V N 4.714 124.732 119.914 0.174 0.000 2.370 114 V HA 0.437 4.556 4.120 -0.003 0.000 0.283 114 V C -0.059 176.000 176.094 -0.059 0.000 1.023 114 V CA -0.699 61.747 62.300 0.243 0.000 0.857 114 V CB 1.389 33.539 31.823 0.545 0.000 0.985 114 V HN 0.749 nan 8.190 nan 0.000 0.443 115 E N 3.179 123.309 120.200 -0.116 0.000 2.134 115 E HA 0.575 4.924 4.350 -0.003 0.000 0.278 115 E C 0.395 176.773 176.600 -0.371 0.000 0.959 115 E CA -0.359 55.858 56.400 -0.306 0.000 0.783 115 E CB 1.630 31.238 29.700 -0.154 0.000 1.095 115 E HN 0.832 nan 8.360 nan 0.000 0.399 116 G N 2.291 110.666 108.800 -0.708 0.000 2.588 116 G HA2 0.517 4.475 3.960 -0.003 0.000 0.278 116 G HA3 0.517 4.475 3.960 -0.003 0.000 0.278 116 G C -0.871 173.787 174.900 -0.403 0.000 1.307 116 G CA -0.177 44.474 45.100 -0.749 0.000 1.016 116 G HN 0.572 nan 8.290 nan 0.000 0.503 117 A N -1.169 121.450 122.820 -0.336 0.000 2.331 117 A HA 0.833 5.152 4.320 -0.003 0.000 0.320 117 A C 0.793 178.368 177.584 -0.016 0.000 1.138 117 A CA 0.672 52.697 52.037 -0.020 0.000 0.790 117 A CB 0.735 19.854 19.000 0.198 0.000 1.206 117 A HN 2.599 nan 8.150 nan 0.000 0.470 118 G N 1.324 110.123 108.800 -0.001 0.000 2.547 118 G HA2 0.240 4.198 3.960 -0.003 0.000 0.271 118 G HA3 0.240 4.198 3.960 -0.003 0.000 0.271 118 G C 0.679 175.580 174.900 0.001 0.000 1.209 118 G CA 0.220 45.330 45.100 0.016 0.000 0.959 118 G HN 2.042 nan 8.290 nan 0.000 0.563 119 G N -2.433 106.389 108.800 0.037 0.000 2.671 119 G HA2 0.460 4.418 3.960 -0.003 0.000 0.275 119 G HA3 0.460 4.418 3.960 -0.003 0.000 0.275 119 G C 0.914 175.886 174.900 0.120 0.000 1.368 119 G CA 0.572 45.717 45.100 0.074 0.000 1.044 119 G HN 0.967 nan 8.290 nan 0.000 0.543 120 W N -0.522 120.738 121.300 -0.068 0.000 2.315 120 W HA -0.128 4.530 4.660 -0.003 0.000 0.323 120 W C 1.138 177.560 176.519 -0.162 0.000 1.233 120 W CA 0.970 58.215 57.345 -0.168 0.000 1.267 120 W CB -0.151 29.084 29.460 -0.375 0.000 1.160 120 W HN 0.223 nan 8.180 nan 0.000 0.474 121 F N 1.482 121.450 119.950 0.030 0.000 2.696 121 F HA 0.110 4.635 4.527 -0.002 0.000 0.296 121 F C 0.748 176.496 175.800 -0.087 0.000 1.181 121 F CA 0.365 58.309 58.000 -0.094 0.000 1.411 121 F CB -1.007 38.000 39.000 0.012 0.000 1.014 121 F HN -0.436 nan 8.300 nan 0.000 0.512 122 T N 3.392 118.002 114.554 0.094 0.000 2.784 122 T HA 0.092 4.440 4.350 -0.003 0.000 0.291 122 T C -2.324 172.384 174.700 0.012 0.000 0.942 122 T CA -0.904 61.247 62.100 0.086 0.000 1.161 122 T CB 0.408 69.363 68.868 0.145 0.000 0.885 122 T HN -0.101 nan 8.240 nan 0.000 0.534 123 P HA 0.226 nan 4.420 nan 0.000 0.276 123 P C 0.368 177.606 177.300 -0.103 0.000 1.230 123 P CA -0.225 62.757 63.100 -0.197 0.000 0.776 123 P CB 0.672 32.042 31.700 -0.551 0.000 0.888 124 L N 1.001 122.133 121.223 -0.151 0.000 2.470 124 L HA 0.151 4.490 4.340 -0.003 0.000 0.219 124 L C 1.149 178.026 176.870 0.011 0.000 1.071 124 L CA 0.633 55.401 54.840 -0.121 0.000 0.850 124 L CB 0.041 41.958 42.059 -0.237 0.000 1.040 124 L HN 0.490 nan 8.230 nan 0.000 0.475 125 S N -2.845 112.886 115.700 0.052 0.000 2.790 125 S HA 0.247 4.715 4.470 -0.003 0.000 0.292 125 S C -0.207 174.407 174.600 0.024 0.000 1.197 125 S CA -0.616 57.630 58.200 0.077 0.000 0.851 125 S CB 1.244 64.496 63.200 0.087 0.000 1.217 125 S HN -0.096 nan 8.310 nan 0.000 0.526 126 D N 1.006 121.428 120.400 0.036 0.000 2.312 126 D HA 0.111 4.750 4.640 -0.003 0.000 0.211 126 D C 1.429 177.723 176.300 -0.010 0.000 0.964 126 D CA 1.826 55.825 54.000 -0.002 0.000 0.877 126 D CB 0.018 40.830 40.800 0.020 0.000 0.924 126 D HN 0.742 nan 8.370 nan 0.000 0.515 127 T N -3.176 111.397 114.554 0.033 0.000 3.170 127 T HA 0.248 4.597 4.350 -0.003 0.000 0.288 127 T C -0.208 174.583 174.700 0.152 0.000 0.992 127 T CA -0.683 61.448 62.100 0.052 0.000 0.909 127 T CB -0.263 68.627 68.868 0.036 0.000 1.133 127 T HN -0.082 nan 8.240 nan 0.000 0.530 128 F N 2.771 122.677 119.950 -0.073 0.000 2.588 128 F HA 0.618 5.143 4.527 -0.003 0.000 0.318 128 F C -0.414 175.331 175.800 -0.091 0.000 1.155 128 F CA -0.744 57.213 58.000 -0.070 0.000 0.967 128 F CB 1.882 40.836 39.000 -0.077 0.000 1.236 128 F HN 0.238 nan 8.300 nan 0.000 0.455 129 T N 1.683 115.935 114.554 -0.503 0.000 2.938 129 T HA 0.368 4.717 4.350 -0.003 0.000 0.285 129 T C 0.659 174.927 174.700 -0.719 0.000 1.028 129 T CA -0.364 61.461 62.100 -0.459 0.000 1.005 129 T CB 1.081 69.855 68.868 -0.157 0.000 1.157 129 T HN 0.429 nan 8.240 nan 0.000 0.550 130 F N 1.095 120.714 119.950 -0.551 0.000 2.171 130 F HA 0.132 4.658 4.527 -0.002 0.000 0.300 130 F C 2.770 178.158 175.800 -0.687 0.000 1.090 130 F CA 1.311 59.002 58.000 -0.515 0.000 1.293 130 F CB -0.966 37.849 39.000 -0.309 0.000 1.013 130 F HN 0.804 nan 8.300 nan 0.000 0.486 131 A N -0.312 122.086 122.820 -0.703 0.000 1.933 131 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 131 A C 2.046 179.352 177.584 -0.465 0.000 1.175 131 A CA 1.988 53.365 52.037 -1.101 0.000 0.628 131 A CB -0.786 17.484 19.000 -1.216 0.000 0.814 131 A HN 0.326 nan 8.150 nan 0.000 0.444 132 D N -1.469 118.740 120.400 -0.318 0.000 2.117 132 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 132 D C 1.589 177.880 176.300 -0.016 0.000 0.987 132 D CA 1.322 55.256 54.000 -0.110 0.000 0.829 132 D CB -0.429 40.351 40.800 -0.033 0.000 0.961 132 D HN 0.760 nan 8.370 nan 0.000 0.460 133 W N 1.691 122.830 121.300 -0.269 0.000 2.379 133 W HA -0.178 4.481 4.660 -0.003 0.000 0.307 133 W C 2.146 178.602 176.519 -0.105 0.000 1.200 133 W CA 1.086 58.396 57.345 -0.059 0.000 1.297 133 W CB -0.419 28.977 29.460 -0.108 0.000 1.140 133 W HN -0.249 nan 8.180 nan 0.000 0.507 134 V N 0.371 120.076 119.914 -0.348 0.000 2.343 134 V HA -0.348 3.771 4.120 -0.003 0.000 0.247 134 V C 2.218 178.109 176.094 -0.339 0.000 1.051 134 V CA 2.474 64.447 62.300 -0.545 0.000 1.036 134 V CB -1.503 29.908 31.823 -0.688 0.000 0.654 134 V HN 0.206 nan 8.190 nan 0.000 0.451 135 T N 0.692 115.130 114.554 -0.194 0.000 2.746 135 T HA -0.251 4.098 4.350 -0.003 0.000 0.267 135 T C 1.886 176.517 174.700 -0.115 0.000 1.039 135 T CA 1.917 63.971 62.100 -0.076 0.000 1.142 135 T CB -0.282 68.591 68.868 0.009 0.000 0.866 135 T HN 0.823 nan 8.240 nan 0.000 0.444 136 Q N 0.578 120.286 119.800 -0.154 0.000 2.230 136 Q HA 0.019 4.358 4.340 -0.003 0.000 0.202 136 Q C 1.730 177.600 176.000 -0.217 0.000 0.963 136 Q CA 0.906 56.628 55.803 -0.135 0.000 0.866 136 Q CB -0.078 28.618 28.738 -0.070 0.000 0.931 136 Q HN 0.299 nan 8.270 nan 0.000 0.452 137 E N 0.655 120.621 120.200 -0.391 0.000 2.435 137 E HA -0.048 4.301 4.350 -0.003 0.000 0.195 137 E C 0.049 176.496 176.600 -0.255 0.000 1.029 137 E CA 0.164 56.323 56.400 -0.402 0.000 0.865 137 E CB 0.230 29.492 29.700 -0.729 0.000 0.833 137 E HN 0.344 nan 8.360 nan 0.000 0.510 138 Q N -0.233 119.448 119.800 -0.199 0.000 2.453 138 Q HA -0.209 4.130 4.340 -0.003 0.000 0.294 138 Q C -0.429 175.501 176.000 -0.117 0.000 1.295 138 Q CA 0.604 56.334 55.803 -0.122 0.000 0.853 138 Q CB -2.244 26.438 28.738 -0.094 0.000 1.193 138 Q HN 0.337 nan 8.270 nan 0.000 0.461 139 L N 1.863 123.006 121.223 -0.133 0.000 2.331 139 L HA 0.309 4.648 4.340 -0.003 0.000 0.278 139 L C -1.426 175.447 176.870 0.004 0.000 1.106 139 L CA -1.582 53.209 54.840 -0.081 0.000 0.824 139 L CB 0.471 42.500 42.059 -0.050 0.000 1.142 139 L HN -0.063 nan 8.230 nan 0.000 0.443 140 P HA 0.159 nan 4.420 nan 0.000 0.274 140 P C -0.920 176.496 177.300 0.193 0.000 1.231 140 P CA -0.286 62.861 63.100 0.077 0.000 0.790 140 P CB 1.403 33.145 31.700 0.069 0.000 0.951 141 V N 3.241 123.264 119.914 0.181 0.000 2.581 141 V HA 0.419 4.538 4.120 -0.003 0.000 0.303 141 V C 0.474 176.661 176.094 0.154 0.000 1.041 141 V CA -0.684 61.748 62.300 0.221 0.000 0.907 141 V CB 1.694 33.615 31.823 0.163 0.000 0.994 141 V HN 0.382 nan 8.190 nan 0.000 0.442 142 I N 4.653 125.306 120.570 0.138 0.000 2.389 142 I HA 0.366 4.535 4.170 -0.003 0.000 0.288 142 I C -0.879 175.281 176.117 0.071 0.000 0.999 142 I CA -0.663 60.684 61.300 0.078 0.000 1.129 142 I CB 1.782 39.791 38.000 0.015 0.000 1.288 142 I HN 0.390 nan 8.210 nan 0.000 0.444 143 L N 8.512 129.794 121.223 0.099 0.000 2.275 143 L HA 0.448 4.787 4.340 -0.003 0.000 0.288 143 L C -0.508 176.446 176.870 0.139 0.000 1.046 143 L CA -0.213 54.680 54.840 0.089 0.000 0.805 143 L CB 1.467 43.559 42.059 0.055 0.000 1.193 143 L HN 0.270 nan 8.230 nan 0.000 0.426 144 V N 6.285 126.253 119.914 0.090 0.000 2.350 144 V HA 0.407 4.525 4.120 -0.003 0.000 0.276 144 V C -0.271 175.891 176.094 0.114 0.000 1.028 144 V CA -0.626 61.737 62.300 0.106 0.000 0.860 144 V CB 1.476 33.330 31.823 0.051 0.000 0.990 144 V HN 0.504 nan 8.190 nan 0.000 0.453 145 V N 4.262 124.289 119.914 0.189 0.000 2.384 145 V HA 0.594 4.712 4.120 -0.003 0.000 0.287 145 V C 0.827 177.009 176.094 0.147 0.000 1.020 145 V CA -0.481 61.912 62.300 0.155 0.000 0.850 145 V CB 1.640 33.575 31.823 0.186 0.000 0.987 145 V HN 0.916 nan 8.190 nan 0.000 0.436 146 G N 3.455 112.310 108.800 0.091 0.000 2.355 146 G HA2 0.423 4.382 3.960 -0.003 0.000 0.276 146 G HA3 0.423 4.382 3.960 -0.003 0.000 0.276 146 G C -0.200 174.743 174.900 0.070 0.000 1.198 146 G CA -0.319 44.833 45.100 0.086 0.000 0.876 146 G HN 0.609 nan 8.290 nan 0.000 0.478 147 V N 3.916 123.889 119.914 0.098 0.000 2.302 147 V HA 0.252 4.370 4.120 -0.003 0.000 0.244 147 V C 0.601 176.716 176.094 0.035 0.000 1.160 147 V CA 0.208 62.551 62.300 0.072 0.000 1.127 147 V CB -1.364 30.547 31.823 0.147 0.000 1.253 147 V HN 0.941 nan 8.190 nan 0.000 0.496 148 K N 2.980 123.339 120.400 -0.068 0.000 2.428 148 K HA 0.656 4.974 4.320 -0.003 0.000 0.279 148 K C -0.978 175.499 176.600 -0.205 0.000 1.041 148 K CA -1.328 54.911 56.287 -0.081 0.000 0.887 148 K CB 1.329 33.822 32.500 -0.012 0.000 1.535 148 K HN 0.137 nan 8.250 nan 0.000 0.417 149 L N 1.555 122.698 121.223 -0.133 0.000 2.615 149 L HA 0.221 4.559 4.340 -0.003 0.000 0.271 149 L C 0.916 177.701 176.870 -0.141 0.000 1.183 149 L CA 2.400 57.153 54.840 -0.146 0.000 0.933 149 L CB -0.416 41.610 42.059 -0.055 0.000 1.199 149 L HN 0.985 nan 8.230 nan 0.000 0.487 150 G N 2.368 111.036 108.800 -0.220 0.000 2.176 150 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.232 150 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.232 150 G C 1.046 175.768 174.900 -0.296 0.000 0.986 150 G CA 0.527 45.469 45.100 -0.264 0.000 0.643 150 G HN 1.165 nan 8.290 nan 0.000 0.522 151 C N -0.265 118.906 119.300 -0.215 0.000 2.435 151 C HA 0.309 4.768 4.460 -0.003 0.000 0.279 151 C C 2.564 177.452 174.990 -0.170 0.000 1.321 151 C CA 1.181 60.115 59.018 -0.139 0.000 1.752 151 C CB -1.308 26.346 27.740 -0.143 0.000 1.959 151 C HN 0.517 nan 8.230 nan 0.000 0.500 152 I N 2.187 122.625 120.570 -0.219 0.000 2.142 152 I HA -0.166 4.002 4.170 -0.003 0.000 0.240 152 I C 2.794 178.811 176.117 -0.167 0.000 1.078 152 I CA 2.322 63.512 61.300 -0.182 0.000 1.343 152 I CB -0.762 37.151 38.000 -0.145 0.000 1.046 152 I HN 0.429 nan 8.210 nan 0.000 0.405 153 N N 0.491 119.070 118.700 -0.202 0.000 2.084 153 N HA -0.233 4.506 4.740 -0.003 0.000 0.190 153 N C 2.034 177.468 175.510 -0.127 0.000 1.030 153 N CA 1.726 54.662 53.050 -0.190 0.000 0.849 153 N CB -0.142 38.189 38.487 -0.259 0.000 1.012 153 N HN 0.281 nan 8.380 nan 0.000 0.423 154 H N -0.226 118.797 119.070 -0.078 0.000 2.353 154 H HA 0.059 4.614 4.556 -0.003 0.000 0.300 154 H C 1.916 177.189 175.328 -0.092 0.000 1.090 154 H CA 1.398 57.407 56.048 -0.065 0.000 1.327 154 H CB -0.811 28.921 29.762 -0.050 0.000 1.383 154 H HN 0.420 nan 8.280 nan 0.000 0.508 155 A N 0.932 123.739 122.820 -0.021 0.000 1.898 155 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 155 A C 2.485 179.983 177.584 -0.142 0.000 1.181 155 A CA 1.385 53.350 52.037 -0.121 0.000 0.620 155 A CB -0.332 18.527 19.000 -0.235 0.000 0.819 155 A HN 0.154 nan 8.150 nan 0.000 0.442 156 M N -0.458 119.065 119.600 -0.127 0.000 2.132 156 M HA -0.029 4.450 4.480 -0.003 0.000 0.263 156 M C 2.155 178.408 176.300 -0.079 0.000 1.065 156 M CA 1.217 56.450 55.300 -0.112 0.000 1.122 156 M CB -1.232 31.309 32.600 -0.097 0.000 1.365 156 M HN 0.412 nan 8.290 nan 0.000 0.411 157 L N -0.777 120.419 121.223 -0.045 0.000 2.017 157 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 157 L C 2.376 179.209 176.870 -0.061 0.000 1.073 157 L CA 1.501 56.330 54.840 -0.018 0.000 0.745 157 L CB -1.060 41.028 42.059 0.049 0.000 0.894 157 L HN 0.287 nan 8.230 nan 0.000 0.432 158 T N -0.172 114.329 114.554 -0.088 0.000 2.708 158 T HA -0.176 4.173 4.350 -0.003 0.000 0.266 158 T C 2.007 176.538 174.700 -0.283 0.000 1.037 158 T CA 1.279 63.260 62.100 -0.199 0.000 1.146 158 T CB -0.340 68.431 68.868 -0.160 0.000 0.865 158 T HN 0.440 nan 8.240 nan 0.000 0.435 159 A N 1.673 124.370 122.820 -0.204 0.000 1.883 159 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 159 A C 2.404 179.902 177.584 -0.143 0.000 1.186 159 A CA 1.382 53.305 52.037 -0.191 0.000 0.624 159 A CB -0.610 18.293 19.000 -0.161 0.000 0.822 159 A HN 0.419 nan 8.150 nan 0.000 0.444 160 Q N -0.505 119.246 119.800 -0.082 0.000 2.084 160 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 160 Q C 2.331 178.377 176.000 0.077 0.000 0.978 160 Q CA 1.640 57.465 55.803 0.037 0.000 0.844 160 Q CB -0.583 28.168 28.738 0.021 0.000 0.898 160 Q HN 0.501 nan 8.270 nan 0.000 0.426 161 V N 1.296 121.164 119.914 -0.078 0.000 2.343 161 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 161 V C 2.310 178.309 176.094 -0.159 0.000 1.051 161 V CA 1.398 63.648 62.300 -0.084 0.000 1.036 161 V CB -0.465 31.303 31.823 -0.092 0.000 0.654 161 V HN 0.274 nan 8.190 nan 0.000 0.451 162 I N -0.518 119.800 120.570 -0.418 0.000 2.179 162 I HA -0.306 3.863 4.170 -0.003 0.000 0.242 162 I C 2.679 178.694 176.117 -0.170 0.000 1.088 162 I CA 1.640 62.654 61.300 -0.477 0.000 1.357 162 I CB -0.386 37.230 38.000 -0.640 0.000 1.051 162 I HN 0.366 nan 8.210 nan 0.000 0.409 163 Q N -0.311 119.424 119.800 -0.108 0.000 2.124 163 Q HA -0.213 4.126 4.340 -0.003 0.000 0.202 163 Q C 2.184 178.148 176.000 -0.060 0.000 0.977 163 Q CA 1.212 56.969 55.803 -0.076 0.000 0.850 163 Q CB -0.223 28.465 28.738 -0.083 0.000 0.901 163 Q HN 0.620 nan 8.270 nan 0.000 0.429 164 H N -0.417 118.626 119.070 -0.044 0.000 2.456 164 H HA -0.029 4.526 4.556 -0.003 0.000 0.296 164 H C 1.506 176.849 175.328 0.025 0.000 1.079 164 H CA 1.161 57.208 56.048 -0.002 0.000 1.322 164 H CB 0.257 30.029 29.762 0.018 0.000 1.388 164 H HN 0.238 nan 8.280 nan 0.000 0.538 165 A N 0.037 122.936 122.820 0.132 0.000 2.251 165 A HA 0.274 4.593 4.320 -0.003 0.000 0.209 165 A C 1.871 179.495 177.584 0.067 0.000 1.187 165 A CA 0.798 52.912 52.037 0.128 0.000 0.823 165 A CB -0.230 18.885 19.000 0.191 0.000 0.846 165 A HN 0.475 nan 8.150 nan 0.000 0.486 166 G N -1.071 107.742 108.800 0.022 0.000 2.143 166 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.248 166 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.248 166 G C 0.041 174.938 174.900 -0.006 0.000 0.991 166 G CA 0.512 45.610 45.100 -0.004 0.000 0.689 166 G HN 0.453 nan 8.290 nan 0.000 0.522 167 L N 0.107 121.326 121.223 -0.006 0.000 2.375 167 L HA 0.588 4.926 4.340 -0.003 0.000 0.268 167 L C 0.784 177.640 176.870 -0.024 0.000 1.058 167 L CA -0.793 54.042 54.840 -0.008 0.000 0.803 167 L CB 1.502 43.569 42.059 0.014 0.000 1.212 167 L HN 0.075 nan 8.230 nan 0.000 0.451 168 T N 2.534 117.084 114.554 -0.008 0.000 2.780 168 T HA 0.294 4.643 4.350 -0.003 0.000 0.294 168 T C -0.299 174.408 174.700 0.013 0.000 0.949 168 T CA -0.276 61.826 62.100 0.002 0.000 1.074 168 T CB 0.856 69.736 68.868 0.019 0.000 0.910 168 T HN 0.156 nan 8.240 nan 0.000 0.501 169 L N 4.412 125.636 121.223 0.001 0.000 2.282 169 L HA 0.496 4.835 4.340 -0.003 0.000 0.287 169 L C 1.208 178.113 176.870 0.058 0.000 1.075 169 L CA -0.121 54.726 54.840 0.011 0.000 0.839 169 L CB -0.108 41.936 42.059 -0.025 0.000 1.219 169 L HN 0.797 nan 8.230 nan 0.000 0.434 170 A N 3.533 126.408 122.820 0.092 0.000 1.969 170 A HA 0.480 4.799 4.320 -0.003 0.000 0.218 170 A C 1.066 178.703 177.584 0.088 0.000 1.169 170 A CA 1.201 53.306 52.037 0.112 0.000 0.635 170 A CB -0.510 18.601 19.000 0.185 0.000 0.810 170 A HN 0.857 nan 8.150 nan 0.000 0.445 171 G N -3.089 105.773 108.800 0.104 0.000 2.322 171 G HA2 0.430 4.389 3.960 -0.003 0.000 0.295 171 G HA3 0.430 4.389 3.960 -0.003 0.000 0.295 171 G C -1.289 173.751 174.900 0.233 0.000 1.369 171 G CA -0.228 44.955 45.100 0.139 0.000 0.821 171 G HN 0.921 nan 8.290 nan 0.000 0.536 172 W N -0.438 120.851 121.300 -0.018 0.000 3.033 172 W HA 0.775 5.434 4.660 -0.002 0.000 0.336 172 W C -1.858 174.656 176.519 -0.009 0.000 1.173 172 W CA -1.480 55.854 57.345 -0.017 0.000 1.185 172 W CB 1.176 30.626 29.460 -0.018 0.000 1.425 172 W HN 0.601 nan 8.180 nan 0.000 0.536 173 V N 2.388 122.378 119.914 0.126 0.000 2.588 173 V HA 0.634 4.753 4.120 -0.003 0.000 0.304 173 V C 0.085 176.216 176.094 0.062 0.000 1.042 173 V CA -0.844 61.413 62.300 -0.072 0.000 0.877 173 V CB 1.101 32.919 31.823 -0.008 0.000 0.996 173 V HN 0.752 nan 8.190 nan 0.000 0.425 174 A N 3.677 126.439 122.820 -0.097 0.000 2.276 174 A HA 0.672 4.990 4.320 -0.003 0.000 0.300 174 A C -0.169 177.453 177.584 0.063 0.000 1.235 174 A CA -0.276 51.818 52.037 0.095 0.000 0.867 174 A CB 0.084 19.103 19.000 0.032 0.000 1.137 174 A HN 0.786 nan 8.150 nan 0.000 0.527 175 N N 2.105 120.868 118.700 0.106 0.000 2.417 175 N HA 0.279 5.017 4.740 -0.003 0.000 0.274 175 N C -1.473 174.106 175.510 0.116 0.000 0.987 175 N CA -0.460 52.638 53.050 0.079 0.000 0.912 175 N CB 1.126 39.655 38.487 0.070 0.000 1.177 175 N HN 0.479 nan 8.380 nan 0.000 0.490 176 D N 3.096 123.569 120.400 0.122 0.000 2.402 176 D HA 0.025 4.664 4.640 -0.003 0.000 0.235 176 D C 1.430 177.863 176.300 0.223 0.000 1.226 176 D CA -0.064 54.043 54.000 0.178 0.000 0.918 176 D CB 0.791 41.694 40.800 0.172 0.000 1.043 176 D HN 0.457 nan 8.370 nan 0.000 0.506 177 V N 0.762 120.788 119.914 0.186 0.000 3.306 177 V HA 0.052 4.171 4.120 -0.003 0.000 0.264 177 V C 0.823 177.054 176.094 0.228 0.000 1.149 177 V CA 0.677 63.104 62.300 0.211 0.000 1.143 177 V CB -0.631 31.269 31.823 0.128 0.000 0.767 177 V HN 0.455 nan 8.190 nan 0.000 0.476 178 T N -3.557 111.037 114.554 0.066 0.000 2.887 178 T HA 0.688 5.037 4.350 -0.003 0.000 0.292 178 T C -3.171 171.152 174.700 -0.629 0.000 1.087 178 T CA -2.112 59.836 62.100 -0.254 0.000 1.009 178 T CB 1.851 70.630 68.868 -0.148 0.000 1.203 178 T HN 0.061 nan 8.240 nan 0.000 0.518 179 P HA 0.310 nan 4.420 nan 0.000 0.271 179 P C -2.485 174.559 177.300 -0.426 0.000 1.233 179 P CA -0.888 61.589 63.100 -1.037 0.000 0.789 179 P CB -0.763 30.304 31.700 -1.056 0.000 0.951 180 P HA 0.177 nan 4.420 nan 0.000 0.262 180 P C 0.063 177.273 177.300 -0.149 0.000 1.182 180 P CA 0.745 63.715 63.100 -0.216 0.000 0.761 180 P CB 0.240 31.834 31.700 -0.177 0.000 0.795 181 G N 1.743 110.498 108.800 -0.074 0.000 2.818 181 G HA2 0.586 4.544 3.960 -0.003 0.000 0.286 181 G HA3 0.586 4.544 3.960 -0.003 0.000 0.286 181 G C -1.055 173.851 174.900 0.010 0.000 1.364 181 G CA -0.991 44.096 45.100 -0.023 0.000 0.938 181 G HN 0.503 nan 8.290 nan 0.000 0.490 182 K N -0.791 119.606 120.400 -0.004 0.000 2.138 182 K HA 0.492 4.811 4.320 -0.003 0.000 0.251 182 K C 0.229 176.785 176.600 -0.073 0.000 1.015 182 K CA -0.508 55.762 56.287 -0.029 0.000 0.917 182 K CB 0.731 33.207 32.500 -0.039 0.000 1.021 182 K HN 0.293 nan 8.250 nan 0.000 0.485 183 R N -0.368 120.039 120.500 -0.154 0.000 3.994 183 R HA -0.227 4.111 4.340 -0.003 0.000 0.403 183 R C 1.212 177.245 176.300 -0.445 0.000 1.126 183 R CA 1.652 57.508 56.100 -0.407 0.000 1.143 183 R CB -3.157 26.728 30.300 -0.690 0.000 1.695 183 R HN 1.019 nan 8.270 nan 0.000 0.555 184 H N 0.191 119.160 119.070 -0.168 0.000 2.321 184 H HA 0.055 4.610 4.556 -0.002 0.000 0.300 184 H C 1.715 177.050 175.328 0.011 0.000 1.087 184 H CA 2.154 58.206 56.048 0.006 0.000 1.319 184 H CB 0.220 30.003 29.762 0.034 0.000 1.379 184 H HN 0.376 nan 8.280 nan 0.000 0.501 185 A N 0.834 123.672 122.820 0.031 0.000 1.933 185 A HA -0.158 4.161 4.320 -0.003 0.000 0.218 185 A C 2.331 179.881 177.584 -0.057 0.000 1.175 185 A CA 1.694 53.735 52.037 0.006 0.000 0.628 185 A CB -0.328 18.693 19.000 0.036 0.000 0.814 185 A HN 0.479 nan 8.150 nan 0.000 0.444 186 E N -1.050 119.073 120.200 -0.128 0.000 2.106 186 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 186 E C 1.734 178.295 176.600 -0.065 0.000 0.984 186 E CA 1.283 57.601 56.400 -0.136 0.000 0.806 186 E CB -0.370 29.190 29.700 -0.234 0.000 0.750 186 E HN 0.718 nan 8.360 nan 0.000 0.458 187 Y N -0.216 120.047 120.300 -0.061 0.000 2.200 187 Y HA -0.128 4.420 4.550 -0.003 0.000 0.290 187 Y C 2.106 177.969 175.900 -0.062 0.000 1.137 187 Y CA 0.780 58.837 58.100 -0.072 0.000 1.163 187 Y CB -0.432 37.974 38.460 -0.091 0.000 0.988 187 Y HN 0.086 nan 8.280 nan 0.000 0.518 188 M N -0.700 118.935 119.600 0.059 0.000 2.117 188 M HA -0.174 4.304 4.480 -0.003 0.000 0.262 188 M C 2.006 178.388 176.300 0.136 0.000 1.065 188 M CA 1.673 57.026 55.300 0.089 0.000 1.114 188 M CB -1.590 30.996 32.600 -0.023 0.000 1.361 188 M HN 0.191 nan 8.290 nan 0.000 0.408 189 T N 0.272 114.872 114.554 0.076 0.000 2.737 189 T HA -0.107 4.241 4.350 -0.003 0.000 0.265 189 T C 1.836 176.575 174.700 0.066 0.000 1.038 189 T CA 1.975 64.117 62.100 0.069 0.000 1.144 189 T CB -0.374 68.514 68.868 0.034 0.000 0.866 189 T HN 0.393 nan 8.240 nan 0.000 0.434 190 T N 2.503 117.090 114.554 0.056 0.000 2.708 190 T HA 0.032 4.380 4.350 -0.003 0.000 0.266 190 T C 2.010 176.702 174.700 -0.013 0.000 1.037 190 T CA 0.904 63.022 62.100 0.029 0.000 1.146 190 T CB -0.496 68.402 68.868 0.050 0.000 0.865 190 T HN 0.223 nan 8.240 nan 0.000 0.435 191 L N 0.677 121.886 121.223 -0.023 0.000 2.046 191 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 191 L C 2.938 179.711 176.870 -0.161 0.000 1.077 191 L CA 1.271 55.987 54.840 -0.207 0.000 0.747 191 L CB -1.052 40.854 42.059 -0.255 0.000 0.896 191 L HN 0.294 nan 8.230 nan 0.000 0.432 192 T N -0.748 113.912 114.554 0.176 0.000 2.746 192 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 192 T C 2.011 176.788 174.700 0.127 0.000 1.039 192 T CA 1.191 63.481 62.100 0.317 0.000 1.142 192 T CB -0.152 68.893 68.868 0.295 0.000 0.866 192 T HN 0.304 nan 8.240 nan 0.000 0.444 193 R N 0.475 121.008 120.500 0.055 0.000 2.075 193 R HA 0.128 4.466 4.340 -0.003 0.000 0.232 193 R C 2.527 178.815 176.300 -0.019 0.000 1.126 193 R CA 1.211 57.324 56.100 0.022 0.000 0.963 193 R CB -0.285 30.023 30.300 0.013 0.000 0.858 193 R HN 0.417 nan 8.270 nan 0.000 0.435 194 M N 0.410 119.970 119.600 -0.067 0.000 2.288 194 M HA 0.057 4.536 4.480 -0.003 0.000 0.266 194 M C 0.667 176.876 176.300 -0.152 0.000 1.072 194 M CA 0.839 56.077 55.300 -0.103 0.000 1.132 194 M CB 0.170 32.700 32.600 -0.117 0.000 1.386 194 M HN -0.015 nan 8.290 nan 0.000 0.432 195 I N 3.499 123.922 120.570 -0.245 0.000 2.337 195 I HA 0.103 4.271 4.170 -0.003 0.000 0.291 195 I C -1.664 174.382 176.117 -0.118 0.000 1.046 195 I CA -1.681 59.437 61.300 -0.303 0.000 1.324 195 I CB 0.548 38.098 38.000 -0.750 0.000 1.409 195 I HN -0.084 nan 8.210 nan 0.000 0.494 196 P HA 0.243 nan 4.420 nan 0.000 0.225 196 P C -0.626 176.691 177.300 0.028 0.000 1.768 196 P CA 0.168 63.260 63.100 -0.013 0.000 0.943 196 P CB 0.068 31.750 31.700 -0.030 0.000 1.936 197 A N 1.808 124.684 122.820 0.094 0.000 2.599 197 A HA 0.645 4.964 4.320 -0.003 0.000 0.294 197 A C -3.076 174.669 177.584 0.268 0.000 1.055 197 A CA -1.412 50.717 52.037 0.153 0.000 0.683 197 A CB 1.010 20.102 19.000 0.152 0.000 1.278 197 A HN -0.001 nan 8.150 nan 0.000 0.412 198 P HA 0.191 nan 4.420 nan 0.000 0.271 198 P C -0.417 176.892 177.300 0.016 0.000 1.216 198 P CA -0.081 63.093 63.100 0.122 0.000 0.776 198 P CB 0.749 32.479 31.700 0.051 0.000 0.881 199 L N 4.808 125.921 121.223 -0.183 0.000 2.369 199 L HA 0.079 4.417 4.340 -0.003 0.000 0.279 199 L C 1.366 177.989 176.870 -0.410 0.000 1.108 199 L CA -0.250 54.129 54.840 -0.768 0.000 0.852 199 L CB 0.206 41.871 42.059 -0.657 0.000 1.169 199 L HN 0.408 nan 8.230 nan 0.000 0.452 200 L N 5.239 126.232 121.223 -0.384 0.000 2.341 200 L HA 0.261 4.599 4.340 -0.003 0.000 0.214 200 L C 0.968 177.735 176.870 -0.171 0.000 1.115 200 L CA 0.526 55.246 54.840 -0.200 0.000 0.820 200 L CB -0.323 41.654 42.059 -0.137 0.000 0.944 200 L HN 0.829 nan 8.230 nan 0.000 0.452 201 G N -0.139 108.515 108.800 -0.244 0.000 2.336 201 G HA2 0.145 4.103 3.960 -0.003 0.000 0.300 201 G HA3 0.145 4.103 3.960 -0.003 0.000 0.300 201 G C -1.917 172.881 174.900 -0.172 0.000 1.375 201 G CA -0.694 44.319 45.100 -0.144 0.000 0.885 201 G HN -0.075 nan 8.290 nan 0.000 0.599 202 E N -0.223 119.926 120.200 -0.085 0.000 2.218 202 E HA 0.573 4.921 4.350 -0.003 0.000 0.263 202 E C -0.733 175.786 176.600 -0.135 0.000 0.879 202 E CA -0.815 55.533 56.400 -0.087 0.000 0.762 202 E CB 1.402 31.073 29.700 -0.048 0.000 1.166 202 E HN 0.439 nan 8.360 nan 0.000 0.415 203 I N 7.192 127.673 120.570 -0.148 0.000 2.312 203 I HA 0.277 4.446 4.170 -0.003 0.000 0.291 203 I C -1.890 174.068 176.117 -0.264 0.000 1.031 203 I CA -2.093 59.025 61.300 -0.304 0.000 1.293 203 I CB 0.975 38.903 38.000 -0.119 0.000 1.403 203 I HN 0.381 nan 8.210 nan 0.000 0.484 204 P HA -0.118 nan 4.420 nan 0.000 0.272 204 P C -0.800 176.472 177.300 -0.047 0.000 1.240 204 P CA -0.371 62.614 63.100 -0.190 0.000 0.791 204 P CB 0.551 32.100 31.700 -0.250 0.000 0.978 205 W N 2.954 124.187 121.300 -0.111 0.000 2.308 205 W HA 0.324 4.984 4.660 -0.000 0.000 0.324 205 W C -1.187 175.297 176.519 -0.057 0.000 1.387 205 W CA 0.350 57.655 57.345 -0.065 0.000 1.250 205 W CB -0.296 29.134 29.460 -0.050 0.000 1.257 205 W HN 0.142 nan 8.180 nan 0.000 0.554 206 L N 6.850 127.680 121.223 -0.655 0.000 2.381 206 L HA 0.585 4.923 4.340 -0.003 0.000 0.274 206 L C -0.012 176.334 176.870 -0.873 0.000 0.988 206 L CA -1.294 53.158 54.840 -0.646 0.000 0.824 206 L CB 1.706 43.587 42.059 -0.297 0.000 1.263 206 L HN 0.545 nan 8.230 nan 0.000 0.410 207 A N 2.609 124.894 122.820 -0.893 0.000 2.736 207 A HA 0.598 4.916 4.320 -0.003 0.000 0.335 207 A C 0.256 177.663 177.584 -0.294 0.000 1.446 207 A CA 0.014 51.676 52.037 -0.624 0.000 1.028 207 A CB 0.382 19.007 19.000 -0.625 0.000 1.154 207 A HN 0.977 nan 8.150 nan 0.000 0.507 208 E N 1.495 121.571 120.200 -0.207 0.000 2.793 208 E HA -0.036 4.313 4.350 -0.003 0.000 0.289 208 E C -1.371 175.179 176.600 -0.085 0.000 1.106 208 E CA 0.661 56.990 56.400 -0.118 0.000 2.106 208 E CB 0.269 29.905 29.700 -0.106 0.000 2.139 208 E HN 0.685 nan 8.360 nan 0.000 1.086 209 N N 0.455 119.105 118.700 -0.084 0.000 3.354 209 N HA 0.174 4.913 4.740 -0.003 0.000 0.196 209 N C -2.774 172.707 175.510 -0.049 0.000 1.486 209 N CA -0.778 52.241 53.050 -0.052 0.000 0.768 209 N CB 0.703 39.173 38.487 -0.028 0.000 1.625 209 N HN -0.024 nan 8.380 nan 0.000 0.636 210 P HA -0.197 nan 4.420 nan 0.000 0.219 210 P C 0.634 177.926 177.300 -0.012 0.000 1.145 210 P CA 1.507 64.579 63.100 -0.046 0.000 0.813 210 P CB 0.379 32.048 31.700 -0.052 0.000 0.771 211 E N -1.146 119.050 120.200 -0.006 0.000 2.150 211 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 211 E C 1.437 178.042 176.600 0.008 0.000 0.985 211 E CA 0.948 57.353 56.400 0.008 0.000 0.814 211 E CB -0.808 28.900 29.700 0.013 0.000 0.752 211 E HN 0.312 nan 8.360 nan 0.000 0.466 212 N N 0.047 118.747 118.700 -0.001 0.000 2.353 212 N HA 0.139 4.877 4.740 -0.003 0.000 0.185 212 N C -0.145 175.363 175.510 -0.003 0.000 1.098 212 N CA 0.471 53.521 53.050 -0.001 0.000 0.872 212 N CB 0.247 38.730 38.487 -0.006 0.000 0.970 212 N HN 0.114 nan 8.380 nan 0.000 0.467 213 A N 0.364 123.183 122.820 -0.002 0.000 2.322 213 A HA 0.662 4.980 4.320 -0.003 0.000 0.269 213 A C 0.174 177.770 177.584 0.019 0.000 1.094 213 A CA -0.482 51.559 52.037 0.007 0.000 0.807 213 A CB 0.319 19.324 19.000 0.009 0.000 1.047 213 A HN 0.190 nan 8.150 nan 0.000 0.487 214 A N 1.635 124.464 122.820 0.014 0.000 2.539 214 A HA 0.479 4.798 4.320 -0.003 0.000 0.306 214 A C 1.032 178.623 177.584 0.012 0.000 1.392 214 A CA 0.311 52.344 52.037 -0.006 0.000 1.060 214 A CB -0.820 18.161 19.000 -0.033 0.000 1.134 214 A HN 1.277 nan 8.150 nan 0.000 0.542 215 T N -1.048 113.533 114.554 0.044 0.000 3.044 215 T HA 0.171 4.519 4.350 -0.003 0.000 0.260 215 T C 1.637 176.368 174.700 0.052 0.000 1.019 215 T CA 0.733 62.928 62.100 0.159 0.000 0.921 215 T CB 0.336 69.326 68.868 0.204 0.000 1.053 215 T HN 0.599 nan 8.240 nan 0.000 0.533 216 G N 3.160 111.934 108.800 -0.043 0.000 2.462 216 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.220 216 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.220 216 G C 1.495 176.313 174.900 -0.136 0.000 1.121 216 G CA 1.040 46.096 45.100 -0.074 0.000 0.758 216 G HN 0.755 nan 8.290 nan 0.000 0.559 217 K N -0.634 119.604 120.400 -0.269 0.000 2.280 217 K HA -0.072 4.247 4.320 -0.003 0.000 0.202 217 K C 1.677 178.061 176.600 -0.361 0.000 1.047 217 K CA 1.164 57.236 56.287 -0.358 0.000 0.942 217 K CB -0.412 31.789 32.500 -0.500 0.000 0.739 217 K HN 0.359 nan 8.250 nan 0.000 0.457 218 Y N 1.153 121.429 120.300 -0.040 0.000 2.546 218 Y HA 0.187 4.735 4.550 -0.003 0.000 0.287 218 Y C 0.531 176.396 175.900 -0.058 0.000 1.158 218 Y CA -0.477 57.597 58.100 -0.042 0.000 1.307 218 Y CB 0.202 38.641 38.460 -0.035 0.000 1.036 218 Y HN -0.005 nan 8.280 nan 0.000 0.532 219 I N 0.848 121.438 120.570 0.033 0.000 2.392 219 I HA 0.142 4.311 4.170 -0.003 0.000 0.295 219 I C -0.189 175.907 176.117 -0.034 0.000 0.985 219 I CA -0.786 60.508 61.300 -0.009 0.000 1.221 219 I CB 1.306 39.292 38.000 -0.023 0.000 1.366 219 I HN 0.031 nan 8.210 nan 0.000 0.467 220 N N 5.642 124.319 118.700 -0.038 0.000 2.707 220 N HA 0.153 4.892 4.740 -0.003 0.000 0.235 220 N C 0.561 176.057 175.510 -0.023 0.000 1.028 220 N CA -0.365 52.666 53.050 -0.032 0.000 0.906 220 N CB 0.660 39.128 38.487 -0.031 0.000 1.131 220 N HN 0.460 nan 8.380 nan 0.000 0.509 221 L N 2.994 124.207 121.223 -0.016 0.000 2.265 221 L HA 0.052 4.391 4.340 -0.003 0.000 0.215 221 L C 2.008 178.908 176.870 0.050 0.000 1.117 221 L CA 1.245 56.093 54.840 0.013 0.000 0.782 221 L CB -0.409 41.652 42.059 0.004 0.000 0.914 221 L HN 0.639 nan 8.230 nan 0.000 0.441 222 A N -1.143 121.699 122.820 0.036 0.000 2.125 222 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 222 A C 2.034 179.645 177.584 0.045 0.000 1.156 222 A CA 1.207 53.273 52.037 0.048 0.000 0.671 222 A CB -0.639 18.378 19.000 0.029 0.000 0.794 222 A HN 0.471 nan 8.150 nan 0.000 0.459 223 L N -0.938 120.301 121.223 0.027 0.000 2.558 223 L HA 0.204 4.542 4.340 -0.003 0.000 0.225 223 L C 0.946 177.837 176.870 0.035 0.000 1.128 223 L CA -0.214 54.640 54.840 0.022 0.000 0.868 223 L CB -0.321 41.735 42.059 -0.006 0.000 1.006 223 L HN 0.294 nan 8.230 nan 0.000 0.454 224 L N 0.000 121.252 121.223 0.049 0.000 2.949 224 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 224 L CA 0.000 54.879 54.840 0.065 0.000 0.813 224 L CB 0.000 42.074 42.059 0.025 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502