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 2auz_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 P HA 0.272 nan 4.420 nan 0.000 0.265 2 P C -0.546 176.747 177.300 -0.013 0.000 1.187 2 P CA 0.181 63.264 63.100 -0.028 0.000 0.766 2 P CB 0.507 32.182 31.700 -0.043 0.000 0.820 3 D N 0.630 121.041 120.400 0.019 0.000 2.424 3 D HA 0.225 4.865 4.640 0.000 0.000 0.244 3 D C 0.063 176.435 176.300 0.120 0.000 1.134 3 D CA 0.610 54.658 54.000 0.081 0.000 0.881 3 D CB 0.666 41.560 40.800 0.156 0.000 1.191 3 D HN 0.245 nan 8.370 nan 0.000 0.445 4 S N 1.240 116.912 115.700 -0.047 0.000 2.533 4 S HA 0.578 5.048 4.470 0.000 0.000 0.271 4 S C -1.607 172.715 174.600 -0.462 0.000 1.143 4 S CA -0.721 57.335 58.200 -0.240 0.000 0.891 4 S CB 1.653 64.765 63.200 -0.148 0.000 1.105 4 S HN 0.199 nan 8.310 nan 0.000 0.468 5 V N 3.269 122.758 119.914 -0.708 0.000 2.817 5 V HA 0.612 4.732 4.120 0.000 0.000 0.303 5 V C -2.078 173.698 176.094 -0.530 0.000 1.151 5 V CA -0.463 61.428 62.300 -0.681 0.000 0.929 5 V CB 2.141 33.445 31.823 -0.865 0.000 1.030 5 V HN 0.985 nan 8.190 nan 0.000 0.427 6 D N 4.687 124.812 120.400 -0.458 0.000 2.363 6 D HA 0.260 4.900 4.640 0.000 0.000 0.258 6 D C 0.151 176.283 176.300 -0.281 0.000 1.259 6 D CA -0.227 53.608 54.000 -0.274 0.000 0.921 6 D CB 0.940 41.637 40.800 -0.173 0.000 1.201 6 D HN 0.540 nan 8.370 nan 0.000 0.524 7 Y N 1.687 121.903 120.300 -0.140 0.000 2.465 7 Y HA -0.111 4.439 4.550 0.000 0.000 0.289 7 Y C 2.294 178.176 175.900 -0.030 0.000 1.150 7 Y CA 1.002 59.003 58.100 -0.165 0.000 1.293 7 Y CB 0.004 38.369 38.460 -0.158 0.000 0.977 7 Y HN 0.284 nan 8.280 nan 0.000 0.556 8 R N 0.080 120.637 120.500 0.094 0.000 2.096 8 R HA -0.141 4.199 4.340 0.000 0.000 0.235 8 R C 1.949 178.281 176.300 0.054 0.000 1.127 8 R CA 1.410 57.555 56.100 0.075 0.000 0.968 8 R CB -0.192 30.086 30.300 -0.037 0.000 0.861 8 R HN 0.318 nan 8.270 nan 0.000 0.440 9 K N 0.220 120.619 120.400 -0.001 0.000 2.288 9 K HA -0.022 4.298 4.320 0.000 0.000 0.201 9 K C 1.526 178.145 176.600 0.032 0.000 1.048 9 K CA 0.664 56.947 56.287 -0.007 0.000 0.956 9 K CB 0.226 32.692 32.500 -0.056 0.000 0.746 9 K HN -0.044 nan 8.250 nan 0.000 0.461 10 K N -0.342 120.095 120.400 0.062 0.000 2.426 10 K HA 0.055 4.375 4.320 0.000 0.000 0.193 10 K C 0.986 177.786 176.600 0.334 0.000 1.028 10 K CA 0.728 57.108 56.287 0.156 0.000 1.047 10 K CB 0.691 33.220 32.500 0.049 0.000 0.821 10 K HN 0.358 nan 8.250 nan 0.000 0.513 11 G N 1.048 110.017 108.800 0.281 0.000 2.136 11 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 11 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 11 G C 0.516 175.586 174.900 0.284 0.000 0.989 11 G CA 0.125 45.367 45.100 0.236 0.000 0.682 11 G HN 0.426 nan 8.290 nan 0.000 0.522 12 Y N -0.650 119.716 120.300 0.110 0.000 2.482 12 Y HA 0.387 4.937 4.550 0.000 0.000 0.270 12 Y C 1.223 177.166 175.900 0.072 0.000 1.152 12 Y CA 0.231 58.376 58.100 0.074 0.000 1.292 12 Y CB 0.867 39.356 38.460 0.048 0.000 1.070 12 Y HN 0.218 nan 8.280 nan 0.000 0.528 13 V N 0.461 120.526 119.914 0.251 0.000 2.540 13 V HA 0.265 4.385 4.120 0.000 0.000 0.302 13 V C 0.184 176.375 176.094 0.162 0.000 1.035 13 V CA -1.142 61.281 62.300 0.204 0.000 0.873 13 V CB 1.504 33.481 31.823 0.258 0.000 0.992 13 V HN 0.132 nan 8.190 nan 0.000 0.428 14 T N 2.792 117.426 114.554 0.133 0.000 2.847 14 T HA 0.557 4.907 4.350 0.000 0.000 0.279 14 T C -2.549 172.226 174.700 0.125 0.000 0.984 14 T CA -1.802 60.363 62.100 0.108 0.000 0.988 14 T CB 1.047 69.963 68.868 0.080 0.000 1.040 14 T HN 0.468 nan 8.240 nan 0.000 0.528 15 P HA 0.226 nan 4.420 nan 0.000 0.269 15 P C -0.501 176.845 177.300 0.076 0.000 1.215 15 P CA -0.576 62.588 63.100 0.106 0.000 0.780 15 P CB 0.222 31.973 31.700 0.085 0.000 0.898 16 V N 3.567 123.516 119.914 0.058 0.000 2.599 16 V HA 0.013 4.133 4.120 0.000 0.000 0.300 16 V C 0.919 176.995 176.094 -0.030 0.000 1.034 16 V CA 0.467 62.749 62.300 -0.029 0.000 1.115 16 V CB -0.328 31.461 31.823 -0.057 0.000 0.934 16 V HN 0.470 nan 8.190 nan 0.000 0.485 17 K N 3.363 123.707 120.400 -0.093 0.000 2.267 17 K HA 0.460 4.780 4.320 0.000 0.000 0.236 17 K C -0.274 176.134 176.600 -0.319 0.000 1.030 17 K CA -0.886 55.317 56.287 -0.139 0.000 0.930 17 K CB 0.810 33.296 32.500 -0.024 0.000 1.182 17 K HN 0.581 nan 8.250 nan 0.000 0.474 18 N N 1.159 119.651 118.700 -0.348 0.000 2.480 18 N HA 0.089 4.829 4.740 0.000 0.000 0.289 18 N C 0.132 175.432 175.510 -0.350 0.000 1.073 18 N CA -0.012 52.867 53.050 -0.285 0.000 0.885 18 N CB 1.352 39.807 38.487 -0.053 0.000 1.421 18 N HN 0.377 nan 8.380 nan 0.000 0.503 19 Q N 1.802 121.330 119.800 -0.454 0.000 2.234 19 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 19 Q C 1.126 177.253 176.000 0.212 0.000 0.980 19 Q CA 1.253 56.955 55.803 -0.168 0.000 0.869 19 Q CB -0.114 28.593 28.738 -0.052 0.000 0.912 19 Q HN 0.917 nan 8.270 nan 0.000 0.436 20 G N 0.725 109.589 108.800 0.107 0.000 2.562 20 G HA2 -0.280 3.680 3.960 0.000 0.000 0.250 20 G HA3 -0.280 3.680 3.960 0.000 0.000 0.250 20 G C -0.617 174.319 174.900 0.060 0.000 1.269 20 G CA -0.262 44.896 45.100 0.097 0.000 0.919 20 G HN 0.213 nan 8.290 nan 0.000 0.574 21 Q N 0.008 119.832 119.800 0.039 0.000 3.181 21 Q HA 0.450 4.790 4.340 0.000 0.000 0.293 21 Q C 0.018 176.043 176.000 0.042 0.000 1.406 21 Q CA 0.466 56.279 55.803 0.017 0.000 1.026 21 Q CB -0.073 28.663 28.738 -0.003 0.000 1.630 21 Q HN 1.052 nan 8.270 nan 0.000 0.553 22 c N -0.514 118.136 118.600 0.083 0.000 2.832 22 c HA 0.534 5.104 4.570 0.000 0.000 0.383 22 c C 0.864 175.031 174.090 0.129 0.000 1.046 22 c CA -0.605 55.790 56.329 0.109 0.000 1.242 22 c CB 1.036 43.641 42.510 0.158 0.000 1.693 22 c HN 0.763 nan 8.230 nan 0.000 0.497 23 G N 4.050 112.919 108.800 0.116 0.000 3.197 23 G HA2 0.296 4.256 3.960 0.000 0.000 0.257 23 G HA3 0.296 4.256 3.960 0.000 0.000 0.257 23 G C 0.809 175.794 174.900 0.142 0.000 0.835 23 G CA 0.521 45.705 45.100 0.140 0.000 2.001 23 G HN 1.327 nan 8.290 nan 0.000 0.625 24 S N -1.020 114.710 115.700 0.050 0.000 2.574 24 S HA -0.016 4.454 4.470 0.000 0.000 0.242 24 S C 2.137 176.553 174.600 -0.308 0.000 0.982 24 S CA 0.114 58.161 58.200 -0.255 0.000 0.977 24 S CB -0.873 62.262 63.200 -0.108 0.000 0.814 24 S HN 0.733 nan 8.310 nan 0.000 0.464 25 C N 1.243 120.471 119.300 -0.120 0.000 2.385 25 C HA -0.134 4.326 4.460 0.000 0.000 0.275 25 C C 2.704 177.564 174.990 -0.217 0.000 1.207 25 C CA 0.888 59.789 59.018 -0.194 0.000 1.760 25 C CB -2.107 25.423 27.740 -0.350 0.000 2.051 25 C HN 0.898 nan 8.230 nan 0.000 0.467 26 W N 2.494 123.702 121.300 -0.154 0.000 2.374 26 W HA 0.041 4.701 4.660 0.000 0.000 0.288 26 W C 2.214 178.625 176.519 -0.179 0.000 1.218 26 W CA 1.267 58.499 57.345 -0.187 0.000 1.245 26 W CB -1.438 27.889 29.460 -0.221 0.000 1.126 26 W HN 0.504 nan 8.180 nan 0.000 0.545 27 A N 1.110 123.245 122.820 -1.142 0.000 1.873 27 A HA -0.077 4.243 4.320 0.000 0.000 0.215 27 A C 1.881 179.091 177.584 -0.623 0.000 1.186 27 A CA 1.479 52.887 52.037 -1.048 0.000 0.616 27 A CB -1.422 16.723 19.000 -1.425 0.000 0.823 27 A HN 0.210 nan 8.150 nan 0.000 0.442 28 F N 0.156 119.825 119.950 -0.469 0.000 2.171 28 F HA -0.139 4.388 4.527 0.000 0.000 0.300 28 F C 2.978 178.650 175.800 -0.212 0.000 1.090 28 F CA 1.542 59.345 58.000 -0.328 0.000 1.293 28 F CB -0.412 38.379 39.000 -0.349 0.000 1.013 28 F HN 0.271 nan 8.300 nan 0.000 0.486 29 S N -0.518 115.159 115.700 -0.039 0.000 2.356 29 S HA -0.186 4.284 4.470 0.000 0.000 0.223 29 S C 2.327 176.954 174.600 0.044 0.000 1.032 29 S CA 1.867 60.057 58.200 -0.017 0.000 1.005 29 S CB -0.514 62.657 63.200 -0.048 0.000 0.867 29 S HN 0.314 nan 8.310 nan 0.000 0.449 30 S N 0.812 116.511 115.700 -0.003 0.000 2.356 30 S HA -0.063 4.407 4.470 0.000 0.000 0.223 30 S C 1.940 176.649 174.600 0.182 0.000 1.032 30 S CA 1.374 59.620 58.200 0.076 0.000 1.005 30 S CB -0.695 62.411 63.200 -0.157 0.000 0.867 30 S HN 0.410 nan 8.310 nan 0.000 0.449 31 V N 1.890 121.806 119.914 0.004 0.000 2.332 31 V HA -0.188 3.932 4.120 0.000 0.000 0.248 31 V C 2.603 178.725 176.094 0.047 0.000 1.055 31 V CA 1.983 64.279 62.300 -0.007 0.000 1.038 31 V CB -1.494 30.233 31.823 -0.161 0.000 0.651 31 V HN 0.613 nan 8.190 nan 0.000 0.450 32 G N -0.707 108.126 108.800 0.054 0.000 2.422 32 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 32 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 32 G C 1.742 176.701 174.900 0.099 0.000 1.146 32 G CA 1.033 46.179 45.100 0.076 0.000 0.769 32 G HN 0.620 nan 8.290 nan 0.000 0.547 33 A N 0.495 123.404 122.820 0.150 0.000 1.897 33 A HA 0.178 4.498 4.320 0.000 0.000 0.215 33 A C 2.422 180.051 177.584 0.075 0.000 1.181 33 A CA 1.075 53.196 52.037 0.140 0.000 0.620 33 A CB -0.381 18.773 19.000 0.256 0.000 0.821 33 A HN 0.334 nan 8.150 nan 0.000 0.443 34 L N -0.561 120.735 121.223 0.120 0.000 2.083 34 L HA -0.216 4.124 4.340 0.000 0.000 0.209 34 L C 2.574 179.459 176.870 0.026 0.000 1.083 34 L CA 1.627 56.507 54.840 0.067 0.000 0.752 34 L CB -0.577 41.558 42.059 0.126 0.000 0.899 34 L HN 0.480 nan 8.230 nan 0.000 0.433 35 E N -0.115 120.106 120.200 0.034 0.000 2.110 35 E HA -0.170 4.180 4.350 0.000 0.000 0.193 35 E C 2.227 178.807 176.600 -0.032 0.000 0.988 35 E CA 1.026 57.431 56.400 0.008 0.000 0.804 35 E CB -0.290 29.428 29.700 0.030 0.000 0.745 35 E HN 0.567 nan 8.360 nan 0.000 0.458 36 G N 1.036 109.832 108.800 -0.007 0.000 2.404 36 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 36 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 36 G C 1.536 176.358 174.900 -0.131 0.000 1.174 36 G CA 0.367 45.453 45.100 -0.023 0.000 0.780 36 G HN 0.078 nan 8.290 nan 0.000 0.537 37 Q N -0.228 119.526 119.800 -0.076 0.000 2.167 37 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 37 Q C 2.511 178.448 176.000 -0.106 0.000 0.970 37 Q CA 0.543 56.297 55.803 -0.081 0.000 0.855 37 Q CB -0.564 28.146 28.738 -0.047 0.000 0.911 37 Q HN 0.474 nan 8.270 nan 0.000 0.438 38 L N 1.464 122.629 121.223 -0.097 0.000 1.994 38 L HA -0.206 4.134 4.340 0.000 0.000 0.208 38 L C 2.311 179.094 176.870 -0.146 0.000 1.071 38 L CA 2.138 56.926 54.840 -0.087 0.000 0.745 38 L CB -0.703 41.324 42.059 -0.053 0.000 0.892 38 L HN 0.037 nan 8.230 nan 0.000 0.431 39 K N 0.329 120.585 120.400 -0.241 0.000 2.032 39 K HA -0.271 4.049 4.320 0.000 0.000 0.209 39 K C 2.283 178.645 176.600 -0.396 0.000 1.048 39 K CA 2.291 58.368 56.287 -0.351 0.000 0.927 39 K CB -0.535 31.632 32.500 -0.556 0.000 0.712 39 K HN 0.371 nan 8.250 nan 0.000 0.441 40 K N -0.284 119.819 120.400 -0.495 0.000 2.097 40 K HA -0.137 4.183 4.320 0.000 0.000 0.206 40 K C 1.522 178.066 176.600 -0.094 0.000 1.049 40 K CA 1.389 57.529 56.287 -0.245 0.000 0.933 40 K CB 0.074 32.535 32.500 -0.066 0.000 0.717 40 K HN 0.032 nan 8.250 nan 0.000 0.442 41 K N -0.558 119.787 120.400 -0.091 0.000 2.128 41 K HA -0.006 4.314 4.320 0.000 0.000 0.202 41 K C 2.014 178.589 176.600 -0.041 0.000 1.050 41 K CA 1.593 57.852 56.287 -0.046 0.000 0.966 41 K CB -0.055 32.425 32.500 -0.035 0.000 0.759 41 K HN 0.348 nan 8.250 nan 0.000 0.454 42 T N -2.857 111.664 114.554 -0.056 0.000 3.086 42 T HA 0.253 4.603 4.350 0.000 0.000 0.250 42 T C 1.364 176.039 174.700 -0.042 0.000 1.074 42 T CA 0.631 62.708 62.100 -0.039 0.000 0.988 42 T CB 0.359 69.207 68.868 -0.034 0.000 0.988 42 T HN 0.308 nan 8.240 nan 0.000 0.530 43 G N 2.060 110.822 108.800 -0.063 0.000 2.179 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 43 G C -0.059 174.807 174.900 -0.056 0.000 0.977 43 G CA 0.506 45.576 45.100 -0.051 0.000 0.641 43 G HN 0.984 nan 8.290 nan 0.000 0.533 44 K N -0.583 119.777 120.400 -0.068 0.000 2.551 44 K HA 0.770 5.090 4.320 0.000 0.000 0.269 44 K C -0.371 176.192 176.600 -0.062 0.000 0.949 44 K CA -0.971 55.285 56.287 -0.052 0.000 0.849 44 K CB 2.160 34.647 32.500 -0.022 0.000 1.411 44 K HN 0.786 nan 8.250 nan 0.000 0.432 45 L N -0.346 120.849 121.223 -0.047 0.000 2.256 45 L HA 0.786 5.126 4.340 0.000 0.000 0.261 45 L C -1.442 175.425 176.870 -0.006 0.000 1.022 45 L CA -1.201 53.617 54.840 -0.037 0.000 0.828 45 L CB 1.638 43.667 42.059 -0.050 0.000 1.374 45 L HN 0.735 nan 8.230 nan 0.000 0.436 46 L N -0.185 121.040 121.223 0.004 0.000 2.397 46 L HA 0.473 4.813 4.340 0.000 0.000 0.251 46 L C -0.804 176.080 176.870 0.024 0.000 1.064 46 L CA -0.822 54.029 54.840 0.019 0.000 0.859 46 L CB 2.243 44.315 42.059 0.021 0.000 1.468 46 L HN 0.604 nan 8.230 nan 0.000 0.411 47 N N 1.817 120.535 118.700 0.031 0.000 2.408 47 N HA 0.411 5.151 4.740 0.000 0.000 0.257 47 N C -0.770 174.754 175.510 0.022 0.000 1.064 47 N CA -0.169 52.899 53.050 0.030 0.000 0.952 47 N CB 1.129 39.639 38.487 0.038 0.000 1.093 47 N HN 0.330 nan 8.380 nan 0.000 0.490 48 L N 0.433 121.660 121.223 0.008 0.000 2.479 48 L HA 0.212 4.552 4.340 0.000 0.000 0.249 48 L C 1.233 178.081 176.870 -0.037 0.000 1.178 48 L CA -0.405 54.438 54.840 0.006 0.000 0.811 48 L CB 0.536 42.602 42.059 0.012 0.000 1.187 48 L HN 0.374 nan 8.230 nan 0.000 0.480 49 S N 1.657 117.340 115.700 -0.029 0.000 2.409 49 S HA 0.273 4.743 4.470 0.000 0.000 0.308 49 S C -1.458 172.991 174.600 -0.250 0.000 1.080 49 S CA -1.574 56.568 58.200 -0.097 0.000 1.081 49 S CB 0.662 63.861 63.200 -0.002 0.000 1.009 49 S HN 0.356 nan 8.310 nan 0.000 0.502 50 P HA -0.095 nan 4.420 nan 0.000 0.220 50 P C 1.206 178.204 177.300 -0.503 0.000 1.152 50 P CA 0.665 63.365 63.100 -0.668 0.000 0.812 50 P CB 0.276 31.147 31.700 -1.382 0.000 0.792 51 Q N 1.017 120.615 119.800 -0.337 0.000 2.170 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 51 Q C 2.183 177.749 176.000 -0.724 0.000 0.976 51 Q CA 1.686 57.276 55.803 -0.355 0.000 0.858 51 Q CB -1.177 27.390 28.738 -0.285 0.000 0.907 51 Q HN 0.278 nan 8.270 nan 0.000 0.433 52 N N -1.116 117.063 118.700 -0.868 0.000 2.120 52 N HA -0.158 4.582 4.740 0.000 0.000 0.188 52 N C 1.566 176.884 175.510 -0.320 0.000 1.024 52 N CA 1.106 53.734 53.050 -0.703 0.000 0.852 52 N CB -0.047 38.358 38.487 -0.136 0.000 1.003 52 N HN 0.295 nan 8.380 nan 0.000 0.424 53 L N 0.327 121.374 121.223 -0.294 0.000 2.056 53 L HA -0.104 4.236 4.340 0.000 0.000 0.207 53 L C 2.395 179.189 176.870 -0.126 0.000 1.078 53 L CA 0.582 55.286 54.840 -0.226 0.000 0.749 53 L CB -0.395 41.545 42.059 -0.198 0.000 0.901 53 L HN 0.084 nan 8.230 nan 0.000 0.433 54 V N 0.067 119.850 119.914 -0.219 0.000 2.287 54 V HA -0.295 3.825 4.120 0.000 0.000 0.248 54 V C 2.008 178.093 176.094 -0.014 0.000 1.053 54 V CA 2.038 64.298 62.300 -0.066 0.000 1.027 54 V CB -0.476 31.272 31.823 -0.125 0.000 0.646 54 V HN 0.446 nan 8.190 nan 0.000 0.447 55 D N -1.111 119.239 120.400 -0.082 0.000 2.183 55 D HA -0.063 4.577 4.640 0.000 0.000 0.205 55 D C 1.999 178.289 176.300 -0.017 0.000 0.962 55 D CA 1.373 55.370 54.000 -0.005 0.000 0.849 55 D CB -0.234 40.625 40.800 0.098 0.000 0.978 55 D HN 0.475 nan 8.370 nan 0.000 0.488 56 c N 0.132 118.661 118.600 -0.118 0.000 2.558 56 c HA 0.157 4.727 4.570 0.000 0.000 0.288 56 c C 1.247 175.085 174.090 -0.420 0.000 1.338 56 c CA -0.410 55.786 56.329 -0.222 0.000 1.760 56 c CB 0.042 42.408 42.510 -0.240 0.000 2.159 56 c HN 0.009 nan 8.230 nan 0.000 0.518 57 V N 3.167 122.769 119.914 -0.519 0.000 2.304 57 V HA -0.009 4.111 4.120 0.000 0.000 0.239 57 V C 1.289 177.279 176.094 -0.174 0.000 1.201 57 V CA 0.752 62.819 62.300 -0.388 0.000 1.254 57 V CB -0.796 30.884 31.823 -0.237 0.000 1.335 57 V HN 0.553 nan 8.190 nan 0.000 0.491 58 S N 2.689 118.322 115.700 -0.112 0.000 2.440 58 S HA -0.175 4.295 4.470 0.000 0.000 0.238 58 S C 1.785 176.340 174.600 -0.076 0.000 1.010 58 S CA 1.270 59.432 58.200 -0.062 0.000 0.972 58 S CB -0.085 63.104 63.200 -0.019 0.000 0.774 58 S HN 0.855 nan 8.310 nan 0.000 0.501 59 E N 0.967 121.114 120.200 -0.088 0.000 2.268 59 E HA 0.001 4.351 4.350 0.000 0.000 0.195 59 E C 0.404 176.899 176.600 -0.175 0.000 0.995 59 E CA 0.351 56.692 56.400 -0.099 0.000 0.836 59 E CB -0.005 29.650 29.700 -0.076 0.000 0.763 59 E HN 0.393 nan 8.360 nan 0.000 0.491 60 N N 0.737 119.275 118.700 -0.270 0.000 2.491 60 N HA 0.041 4.781 4.740 0.000 0.000 0.279 60 N C -0.327 175.024 175.510 -0.265 0.000 1.236 60 N CA -0.179 52.603 53.050 -0.446 0.000 0.982 60 N CB 0.797 38.715 38.487 -0.948 0.000 1.194 60 N HN -0.124 nan 8.380 nan 0.000 0.582 61 D N -0.751 119.490 120.400 -0.264 0.000 2.772 61 D HA 0.314 4.954 4.640 0.000 0.000 0.272 61 D C 0.943 177.268 176.300 0.041 0.000 1.314 61 D CA -0.150 53.793 54.000 -0.096 0.000 0.835 61 D CB -0.425 40.308 40.800 -0.112 0.000 1.080 61 D HN 0.705 nan 8.370 nan 0.000 0.482 62 G N 0.224 109.122 108.800 0.164 0.000 2.672 62 G HA2 -0.439 3.521 3.960 0.000 0.000 0.324 62 G HA3 -0.439 3.521 3.960 0.000 0.000 0.324 62 G C 1.531 176.610 174.900 0.298 0.000 1.286 62 G CA 0.479 45.740 45.100 0.268 0.000 1.004 62 G HN 0.447 nan 8.290 nan 0.000 0.548 63 c N 1.758 120.452 118.600 0.156 0.000 2.466 63 c HA 0.314 4.884 4.570 0.000 0.000 0.283 63 c C 2.709 176.876 174.090 0.129 0.000 1.472 63 c CA 1.069 57.477 56.329 0.132 0.000 1.765 63 c CB -1.442 41.112 42.510 0.073 0.000 1.724 63 c HN 1.041 nan 8.230 nan 0.000 0.560 64 G N -0.569 108.300 108.800 0.114 0.000 3.042 64 G HA2 0.473 4.433 3.960 0.000 0.000 0.212 64 G HA3 0.473 4.433 3.960 0.000 0.000 0.212 64 G C 0.643 175.567 174.900 0.039 0.000 1.166 64 G CA 0.833 45.967 45.100 0.057 0.000 0.767 64 G HN 0.871 nan 8.290 nan 0.000 0.546 65 G N -2.170 106.718 108.800 0.146 0.000 2.497 65 G HA2 0.514 4.474 3.960 0.000 0.000 0.686 65 G HA3 0.514 4.474 3.960 0.000 0.000 0.686 65 G C -0.216 174.393 174.900 -0.486 0.000 1.288 65 G CA -0.383 44.732 45.100 0.025 0.000 0.899 65 G HN 1.584 nan 8.290 nan 0.000 0.608 66 G N -1.369 106.744 108.800 -1.144 0.000 2.489 66 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 66 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 66 G C -1.752 172.359 174.900 -1.315 0.000 1.487 66 G CA -0.619 43.436 45.100 -1.743 0.000 0.795 66 G HN 1.093 nan 8.290 nan 0.000 0.513 67 Y N 0.509 120.356 120.300 -0.755 0.000 2.342 67 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 67 Y C 1.798 177.433 175.900 -0.442 0.000 1.067 67 Y CA -0.759 57.072 58.100 -0.448 0.000 1.128 67 Y CB 1.990 40.238 38.460 -0.353 0.000 1.200 67 Y HN 0.460 nan 8.280 nan 0.000 0.464 68 M N 0.535 120.036 119.600 -0.165 0.000 2.159 68 M HA -0.171 4.309 4.480 0.000 0.000 0.263 68 M C 2.142 177.967 176.300 -0.792 0.000 1.063 68 M CA 2.072 57.121 55.300 -0.418 0.000 1.110 68 M CB -0.840 31.561 32.600 -0.331 0.000 1.374 68 M HN 0.830 nan 8.290 nan 0.000 0.411 69 T N -1.878 112.351 114.554 -0.541 0.000 2.833 69 T HA -0.120 4.230 4.350 0.000 0.000 0.269 69 T C 1.759 176.151 174.700 -0.512 0.000 1.054 69 T CA 1.583 63.250 62.100 -0.722 0.000 1.135 69 T CB -0.532 67.797 68.868 -0.897 0.000 0.869 69 T HN 0.274 nan 8.240 nan 0.000 0.466 70 N N 2.008 120.506 118.700 -0.337 0.000 2.244 70 N HA 0.160 4.900 4.740 0.000 0.000 0.183 70 N C 2.199 177.634 175.510 -0.125 0.000 1.016 70 N CA 1.293 54.229 53.050 -0.190 0.000 0.866 70 N CB -0.749 37.614 38.487 -0.208 0.000 0.980 70 N HN 0.636 nan 8.380 nan 0.000 0.430 71 A N 0.718 123.399 122.820 -0.232 0.000 1.858 71 A HA -0.081 4.239 4.320 0.000 0.000 0.216 71 A C 1.830 179.446 177.584 0.055 0.000 1.190 71 A CA 1.025 53.013 52.037 -0.081 0.000 0.617 71 A CB -0.871 18.032 19.000 -0.161 0.000 0.827 71 A HN 0.131 nan 8.150 nan 0.000 0.443 72 F N 0.038 120.023 119.950 0.059 0.000 2.095 72 F HA -0.200 4.327 4.527 0.000 0.000 0.298 72 F C 2.549 178.416 175.800 0.112 0.000 1.104 72 F CA 1.513 59.560 58.000 0.078 0.000 1.232 72 F CB -1.321 37.713 39.000 0.057 0.000 0.987 72 F HN 0.316 nan 8.300 nan 0.000 0.475 73 Q N -0.125 119.845 119.800 0.284 0.000 2.045 73 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 73 Q C 2.199 178.289 176.000 0.150 0.000 0.991 73 Q CA 2.103 58.045 55.803 0.231 0.000 0.851 73 Q CB -1.095 27.752 28.738 0.182 0.000 0.911 73 Q HN 0.519 nan 8.270 nan 0.000 0.418 74 Y N -0.222 120.103 120.300 0.041 0.000 2.081 74 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 74 Y C 1.966 177.865 175.900 -0.002 0.000 1.163 74 Y CA 2.064 60.167 58.100 0.005 0.000 1.135 74 Y CB -0.650 37.804 38.460 -0.011 0.000 0.970 74 Y HN 0.024 nan 8.280 nan 0.000 0.498 75 V N 1.286 121.110 119.914 -0.150 0.000 2.332 75 V HA -0.381 3.739 4.120 0.000 0.000 0.248 75 V C 2.502 178.471 176.094 -0.208 0.000 1.055 75 V CA 2.369 64.527 62.300 -0.237 0.000 1.038 75 V CB -0.991 30.869 31.823 0.060 0.000 0.651 75 V HN 0.597 nan 8.190 nan 0.000 0.450 76 Q N 0.187 119.941 119.800 -0.077 0.000 2.020 76 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 76 Q C 2.365 178.300 176.000 -0.108 0.000 0.982 76 Q CA 1.914 57.685 55.803 -0.053 0.000 0.838 76 Q CB -0.097 28.650 28.738 0.015 0.000 0.899 76 Q HN 0.613 nan 8.270 nan 0.000 0.423 77 K N 0.325 120.650 120.400 -0.125 0.000 2.032 77 K HA -0.188 4.132 4.320 0.000 0.000 0.209 77 K C 1.920 178.397 176.600 -0.205 0.000 1.048 77 K CA 1.571 57.782 56.287 -0.127 0.000 0.927 77 K CB -0.278 32.169 32.500 -0.089 0.000 0.712 77 K HN 0.205 nan 8.250 nan 0.000 0.441 78 N N 0.787 119.238 118.700 -0.414 0.000 2.453 78 N HA -0.108 4.632 4.740 0.000 0.000 0.183 78 N C -0.568 174.752 175.510 -0.317 0.000 1.041 78 N CA 0.452 53.201 53.050 -0.501 0.000 0.900 78 N CB 0.135 37.972 38.487 -1.084 0.000 0.961 78 N HN 0.090 nan 8.380 nan 0.000 0.443 79 R N -1.811 118.555 120.500 -0.224 0.000 3.531 79 R HA -0.131 4.209 4.340 0.000 0.000 0.280 79 R C -0.058 176.204 176.300 -0.063 0.000 1.130 79 R CA 0.465 56.503 56.100 -0.104 0.000 0.757 79 R CB -2.382 27.890 30.300 -0.047 0.000 1.218 79 R HN 0.407 nan 8.270 nan 0.000 0.454 80 G N -0.278 108.450 108.800 -0.121 0.000 2.352 80 G HA2 0.356 4.316 3.960 0.000 0.000 0.305 80 G HA3 0.356 4.316 3.960 0.000 0.000 0.305 80 G C -1.415 173.472 174.900 -0.022 0.000 1.537 80 G CA -0.496 44.603 45.100 -0.003 0.000 0.959 80 G HN 0.134 nan 8.290 nan 0.000 0.668 81 I N 0.425 121.079 120.570 0.141 0.000 2.686 81 I HA 0.465 4.635 4.170 0.000 0.000 0.295 81 I C -0.974 175.323 176.117 0.300 0.000 1.114 81 I CA -1.029 60.407 61.300 0.225 0.000 1.038 81 I CB 1.949 40.046 38.000 0.161 0.000 1.238 81 I HN 0.506 nan 8.210 nan 0.000 0.420 82 D N 4.365 125.000 120.400 0.391 0.000 2.344 82 D HA 0.205 4.845 4.640 0.000 0.000 0.244 82 D C -0.032 176.372 176.300 0.174 0.000 1.134 82 D CA 0.131 54.301 54.000 0.283 0.000 0.930 82 D CB 1.500 42.510 40.800 0.351 0.000 1.175 82 D HN 0.585 nan 8.370 nan 0.000 0.437 83 S N 0.073 115.849 115.700 0.126 0.000 2.614 83 S HA 0.050 4.520 4.470 0.000 0.000 0.265 83 S C 1.121 175.778 174.600 0.095 0.000 1.303 83 S CA -0.527 57.724 58.200 0.086 0.000 1.000 83 S CB 1.689 64.927 63.200 0.064 0.000 0.935 83 S HN 0.438 nan 8.310 nan 0.000 0.551 84 E N 0.933 121.172 120.200 0.065 0.000 2.118 84 E HA -0.223 4.127 4.350 0.000 0.000 0.195 84 E C 1.366 178.022 176.600 0.094 0.000 0.992 84 E CA 2.101 58.541 56.400 0.067 0.000 0.804 84 E CB -0.591 29.138 29.700 0.048 0.000 0.741 84 E HN 0.873 nan 8.360 nan 0.000 0.458 85 D N -0.825 119.622 120.400 0.078 0.000 2.144 85 D HA -0.064 4.576 4.640 0.000 0.000 0.200 85 D C 1.748 178.092 176.300 0.073 0.000 0.978 85 D CA 1.626 55.667 54.000 0.069 0.000 0.833 85 D CB -0.229 40.600 40.800 0.049 0.000 0.961 85 D HN 0.277 nan 8.370 nan 0.000 0.470 86 A N -1.268 121.600 122.820 0.080 0.000 2.016 86 A HA 0.002 4.322 4.320 0.000 0.000 0.217 86 A C 0.757 178.405 177.584 0.108 0.000 1.162 86 A CA 0.533 52.605 52.037 0.059 0.000 0.662 86 A CB -0.305 18.716 19.000 0.035 0.000 0.812 86 A HN 0.516 nan 8.150 nan 0.000 0.450 87 Y N 0.874 121.189 120.300 0.025 0.000 2.535 87 Y HA 0.242 4.792 4.550 0.000 0.000 0.351 87 Y C -2.690 173.237 175.900 0.045 0.000 1.050 87 Y CA -2.930 55.190 58.100 0.034 0.000 1.168 87 Y CB 1.413 39.907 38.460 0.058 0.000 1.116 87 Y HN 0.163 nan 8.280 nan 0.000 0.654 88 P HA -0.145 nan 4.420 nan 0.000 0.266 88 P C -0.891 176.511 177.300 0.170 0.000 1.195 88 P CA 0.381 63.588 63.100 0.179 0.000 0.768 88 P CB 0.898 32.677 31.700 0.132 0.000 0.838 89 Y N 3.552 123.865 120.300 0.021 0.000 2.436 89 Y HA 0.146 4.696 4.550 0.000 0.000 0.336 89 Y C 1.252 177.173 175.900 0.036 0.000 1.049 89 Y CA 0.055 58.154 58.100 -0.000 0.000 1.294 89 Y CB 0.358 38.842 38.460 0.040 0.000 1.179 89 Y HN 0.186 nan 8.280 nan 0.000 0.520 90 V N 2.451 122.079 119.914 -0.476 0.000 3.643 90 V HA 0.380 4.500 4.120 0.000 0.000 0.280 90 V C 1.218 177.010 176.094 -0.504 0.000 1.351 90 V CA 0.451 62.544 62.300 -0.345 0.000 1.073 90 V CB -0.026 31.698 31.823 -0.165 0.000 0.863 90 V HN 1.219 nan 8.190 nan 0.000 0.436 91 G N 0.737 108.890 108.800 -1.078 0.000 2.136 91 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 91 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 91 G C -0.026 174.707 174.900 -0.278 0.000 0.989 91 G CA 0.629 45.334 45.100 -0.658 0.000 0.682 91 G HN 1.311 nan 8.290 nan 0.000 0.522 92 Q N -1.275 118.370 119.800 -0.258 0.000 2.527 92 Q HA 0.603 4.943 4.340 0.000 0.000 0.280 92 Q C -0.891 175.058 176.000 -0.085 0.000 0.977 92 Q CA -0.896 54.840 55.803 -0.110 0.000 0.837 92 Q CB 1.062 29.753 28.738 -0.077 0.000 1.454 92 Q HN 0.248 nan 8.270 nan 0.000 0.387 93 E N 0.917 121.097 120.200 -0.033 0.000 2.373 93 E HA 0.161 4.511 4.350 0.000 0.000 0.267 93 E C -0.811 175.787 176.600 -0.002 0.000 1.032 93 E CA 0.359 56.753 56.400 -0.011 0.000 0.889 93 E CB 0.768 30.476 29.700 0.013 0.000 0.984 93 E HN 0.528 nan 8.360 nan 0.000 0.425 94 E N 1.265 121.476 120.200 0.019 0.000 2.460 94 E HA 0.262 4.612 4.350 0.000 0.000 0.277 94 E C -1.019 175.615 176.600 0.057 0.000 1.010 94 E CA -0.920 55.500 56.400 0.033 0.000 0.838 94 E CB 1.313 31.036 29.700 0.040 0.000 1.448 94 E HN 0.365 nan 8.360 nan 0.000 0.462 95 S N 0.457 116.190 115.700 0.054 0.000 2.560 95 S HA -0.061 4.409 4.470 0.000 0.000 0.276 95 S C 0.069 174.734 174.600 0.108 0.000 1.350 95 S CA -0.380 57.857 58.200 0.061 0.000 1.024 95 S CB 0.371 63.597 63.200 0.042 0.000 0.864 95 S HN 0.570 nan 8.310 nan 0.000 0.536 96 c N 3.928 122.596 118.600 0.113 0.000 2.520 96 c HA 0.377 4.947 4.570 0.000 0.000 0.369 96 c C 0.686 174.867 174.090 0.151 0.000 1.244 96 c CA -0.439 55.999 56.329 0.181 0.000 1.677 96 c CB -1.994 40.609 42.510 0.154 0.000 2.324 96 c HN 0.770 nan 8.230 nan 0.000 0.557 97 M N 6.553 126.224 119.600 0.119 0.000 2.866 97 M HA 0.209 4.689 4.480 0.000 0.000 0.319 97 M C -0.117 176.007 176.300 -0.293 0.000 1.244 97 M CA -0.160 55.041 55.300 -0.165 0.000 0.974 97 M CB -0.397 31.991 32.600 -0.353 0.000 1.291 97 M HN 0.793 nan 8.290 nan 0.000 0.513 98 Y N 1.303 121.586 120.300 -0.028 0.000 2.620 98 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 98 Y C -0.045 175.845 175.900 -0.016 0.000 1.186 98 Y CA 0.447 58.586 58.100 0.064 0.000 1.467 98 Y CB 0.386 38.988 38.460 0.237 0.000 1.262 98 Y HN 0.249 nan 8.280 nan 0.000 0.550 99 N N 8.203 126.332 118.700 -0.952 0.000 2.410 99 N HA 0.277 5.017 4.740 0.000 0.000 0.287 99 N C -2.294 172.668 175.510 -0.913 0.000 1.044 99 N CA -2.327 50.291 53.050 -0.719 0.000 0.881 99 N CB 2.194 40.454 38.487 -0.379 0.000 1.405 99 N HN 0.378 nan 8.380 nan 0.000 0.490 100 P HA -0.106 nan 4.420 nan 0.000 0.225 100 P C 1.033 178.248 177.300 -0.143 0.000 1.148 100 P CA 1.213 64.153 63.100 -0.266 0.000 0.779 100 P CB 0.043 31.726 31.700 -0.028 0.000 0.780 101 T N -3.360 111.099 114.554 -0.158 0.000 2.915 101 T HA -0.020 4.330 4.350 0.000 0.000 0.269 101 T C 1.925 176.583 174.700 -0.070 0.000 1.071 101 T CA 1.318 63.365 62.100 -0.089 0.000 1.132 101 T CB -1.281 67.537 68.868 -0.083 0.000 0.878 101 T HN 0.144 nan 8.240 nan 0.000 0.479 102 G N 0.711 109.449 108.800 -0.102 0.000 3.448 102 G HA2 0.192 4.152 3.960 0.000 0.000 0.261 102 G HA3 0.192 4.152 3.960 0.000 0.000 0.261 102 G C 0.212 175.124 174.900 0.020 0.000 1.173 102 G CA -0.656 44.421 45.100 -0.039 0.000 0.835 102 G HN 0.464 nan 8.290 nan 0.000 0.534 103 K N 0.742 121.162 120.400 0.033 0.000 2.448 103 K HA 0.318 4.638 4.320 0.000 0.000 0.278 103 K C 0.682 177.329 176.600 0.079 0.000 1.009 103 K CA 0.381 56.732 56.287 0.107 0.000 0.995 103 K CB 0.900 33.471 32.500 0.119 0.000 0.917 103 K HN 0.072 nan 8.250 nan 0.000 0.481 104 A N 2.739 125.613 122.820 0.090 0.000 2.600 104 A HA 0.440 4.760 4.320 0.000 0.000 0.252 104 A C -0.376 177.238 177.584 0.051 0.000 1.200 104 A CA 0.451 52.524 52.037 0.060 0.000 0.981 104 A CB 0.627 19.662 19.000 0.058 0.000 1.207 104 A HN 0.714 nan 8.150 nan 0.000 0.577 105 A N -0.421 122.436 122.820 0.063 0.000 2.583 105 A HA 0.652 4.972 4.320 0.000 0.000 0.292 105 A C -1.217 176.395 177.584 0.047 0.000 1.045 105 A CA -0.606 51.458 52.037 0.045 0.000 0.672 105 A CB 0.839 19.864 19.000 0.041 0.000 1.283 105 A HN 0.102 nan 8.150 nan 0.000 0.419 106 K N -0.660 119.758 120.400 0.029 0.000 2.395 106 K HA 0.759 5.079 4.320 0.000 0.000 0.245 106 K C -1.358 175.253 176.600 0.017 0.000 1.017 106 K CA -0.588 55.710 56.287 0.018 0.000 0.852 106 K CB 2.271 34.777 32.500 0.010 0.000 1.311 106 K HN 0.915 nan 8.250 nan 0.000 0.452 107 C N 1.167 120.475 119.300 0.012 0.000 2.686 107 C HA 0.453 4.913 4.460 0.000 0.000 0.318 107 C C -0.060 174.938 174.990 0.012 0.000 1.160 107 C CA -0.641 58.389 59.018 0.021 0.000 1.396 107 C CB 0.754 28.533 27.740 0.065 0.000 1.924 107 C HN 1.019 nan 8.230 nan 0.000 0.471 108 R N 3.869 124.373 120.500 0.006 0.000 2.546 108 R HA 0.613 4.954 4.340 0.000 0.000 0.320 108 R C 0.699 176.992 176.300 -0.011 0.000 1.021 108 R CA 0.406 56.504 56.100 -0.004 0.000 1.088 108 R CB 0.292 30.587 30.300 -0.009 0.000 1.278 108 R HN 1.348 nan 8.270 nan 0.000 0.557 109 G N 0.799 109.610 108.800 0.017 0.000 2.302 109 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 109 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 109 G C -1.806 173.122 174.900 0.047 0.000 1.316 109 G CA -0.527 44.572 45.100 -0.002 0.000 0.988 109 G HN 0.300 nan 8.290 nan 0.000 0.479 110 Y N -1.699 118.532 120.300 -0.114 0.000 2.677 110 Y HA 0.893 5.443 4.550 0.000 0.000 0.334 110 Y C -0.860 174.840 175.900 -0.333 0.000 1.196 110 Y CA -1.528 56.425 58.100 -0.245 0.000 1.059 110 Y CB 1.127 39.558 38.460 -0.049 0.000 1.315 110 Y HN 0.747 nan 8.280 nan 0.000 0.455 111 R N 1.446 121.706 120.500 -0.400 0.000 2.621 111 R HA 0.391 4.731 4.340 0.000 0.000 0.284 111 R C -1.426 174.693 176.300 -0.303 0.000 0.998 111 R CA -0.908 54.919 56.100 -0.455 0.000 0.895 111 R CB 2.694 32.566 30.300 -0.712 0.000 1.195 111 R HN 0.864 nan 8.270 nan 0.000 0.450 112 E N 2.601 122.769 120.200 -0.053 0.000 2.242 112 E HA 0.316 4.666 4.350 0.000 0.000 0.275 112 E C -0.128 176.482 176.600 0.017 0.000 1.002 112 E CA -0.803 55.601 56.400 0.007 0.000 0.841 112 E CB 1.504 31.233 29.700 0.048 0.000 1.109 112 E HN 0.207 nan 8.360 nan 0.000 0.394 113 I N 3.362 123.965 120.570 0.055 0.000 2.428 113 I HA 0.178 4.348 4.170 0.000 0.000 0.289 113 I C -2.045 174.100 176.117 0.047 0.000 1.019 113 I CA -2.756 58.593 61.300 0.082 0.000 1.351 113 I CB 0.146 38.203 38.000 0.094 0.000 1.412 113 I HN 0.214 nan 8.210 nan 0.000 0.513 114 P HA -0.029 nan 4.420 nan 0.000 0.261 114 P C -0.050 177.266 177.300 0.026 0.000 1.183 114 P CA 0.005 63.124 63.100 0.031 0.000 0.761 114 P CB 0.276 31.997 31.700 0.034 0.000 0.785 115 E N 3.007 123.216 120.200 0.015 0.000 2.585 115 E HA 0.122 4.472 4.350 0.000 0.000 0.252 115 E C 1.162 177.773 176.600 0.018 0.000 0.981 115 E CA 0.806 57.212 56.400 0.010 0.000 0.943 115 E CB -0.697 29.003 29.700 0.001 0.000 0.923 115 E HN 0.758 nan 8.360 nan 0.000 0.486 116 G N 4.203 113.015 108.800 0.021 0.000 2.176 116 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 116 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 116 G C 0.206 175.134 174.900 0.047 0.000 0.979 116 G CA 0.169 45.288 45.100 0.033 0.000 0.641 116 G HN 0.634 nan 8.290 nan 0.000 0.530 117 N N 1.269 119.997 118.700 0.047 0.000 2.521 117 N HA 0.288 5.028 4.740 0.000 0.000 0.236 117 N C 1.280 176.846 175.510 0.092 0.000 1.067 117 N CA 0.066 53.153 53.050 0.063 0.000 0.939 117 N CB 0.411 38.931 38.487 0.054 0.000 1.201 117 N HN 0.558 nan 8.380 nan 0.000 0.511 118 E N 1.697 121.976 120.200 0.132 0.000 2.204 118 E HA -0.160 4.190 4.350 0.000 0.000 0.194 118 E C 0.798 177.540 176.600 0.236 0.000 0.989 118 E CA 1.044 57.596 56.400 0.253 0.000 0.824 118 E CB 0.396 30.292 29.700 0.327 0.000 0.756 118 E HN 0.383 nan 8.360 nan 0.000 0.477 119 K N 0.904 121.376 120.400 0.119 0.000 2.025 119 K HA -0.063 4.257 4.320 0.000 0.000 0.207 119 K C 1.936 178.586 176.600 0.084 0.000 1.049 119 K CA 1.207 57.534 56.287 0.066 0.000 0.933 119 K CB -0.436 32.083 32.500 0.032 0.000 0.714 119 K HN 0.072 nan 8.250 nan 0.000 0.438 120 A N 0.725 123.599 122.820 0.090 0.000 1.933 120 A HA -0.133 4.187 4.320 0.000 0.000 0.218 120 A C 2.098 179.757 177.584 0.124 0.000 1.175 120 A CA 1.381 53.474 52.037 0.094 0.000 0.628 120 A CB -0.613 18.437 19.000 0.084 0.000 0.814 120 A HN 0.248 nan 8.150 nan 0.000 0.444 121 L N 0.021 121.327 121.223 0.139 0.000 2.093 121 L HA -0.106 4.234 4.340 0.000 0.000 0.208 121 L C 2.246 179.273 176.870 0.263 0.000 1.085 121 L CA 2.569 57.490 54.840 0.134 0.000 0.755 121 L CB -0.531 41.519 42.059 -0.014 0.000 0.904 121 L HN 0.458 nan 8.230 nan 0.000 0.435 122 K N -0.604 119.994 120.400 0.331 0.000 2.057 122 K HA -0.181 4.139 4.320 0.000 0.000 0.207 122 K C 2.272 178.958 176.600 0.143 0.000 1.049 122 K CA 1.387 57.774 56.287 0.166 0.000 0.931 122 K CB -0.080 32.310 32.500 -0.183 0.000 0.714 122 K HN 0.325 nan 8.250 nan 0.000 0.440 123 R N -0.075 120.492 120.500 0.111 0.000 2.092 123 R HA -0.065 4.276 4.340 0.000 0.000 0.231 123 R C 2.404 178.773 176.300 0.114 0.000 1.119 123 R CA 1.122 57.285 56.100 0.105 0.000 0.970 123 R CB -0.274 30.070 30.300 0.073 0.000 0.864 123 R HN 0.242 nan 8.270 nan 0.000 0.440 124 A N 0.710 123.598 122.820 0.114 0.000 1.877 124 A HA -0.111 4.209 4.320 0.000 0.000 0.216 124 A C 2.341 179.951 177.584 0.043 0.000 1.186 124 A CA 1.305 53.365 52.037 0.038 0.000 0.620 124 A CB -0.572 18.493 19.000 0.108 0.000 0.822 124 A HN 0.106 nan 8.150 nan 0.000 0.443 125 V N -0.138 119.898 119.914 0.203 0.000 2.332 125 V HA -0.277 3.843 4.120 0.000 0.000 0.248 125 V C 3.026 179.333 176.094 0.354 0.000 1.055 125 V CA 2.087 64.574 62.300 0.313 0.000 1.038 125 V CB -1.133 31.031 31.823 0.570 0.000 0.651 125 V HN 0.623 nan 8.190 nan 0.000 0.450 126 A N -0.312 122.713 122.820 0.343 0.000 1.968 126 A HA -0.137 4.183 4.320 0.000 0.000 0.217 126 A C 2.339 180.014 177.584 0.153 0.000 1.169 126 A CA 1.474 53.663 52.037 0.255 0.000 0.638 126 A CB -0.309 18.845 19.000 0.257 0.000 0.812 126 A HN 0.552 nan 8.150 nan 0.000 0.446 127 R N -1.390 119.159 120.500 0.081 0.000 2.237 127 R HA 0.168 4.508 4.340 0.000 0.000 0.195 127 R C 1.519 177.784 176.300 -0.058 0.000 0.956 127 R CA 0.911 57.021 56.100 0.017 0.000 1.029 127 R CB 0.132 30.432 30.300 -0.001 0.000 0.972 127 R HN 0.378 nan 8.270 nan 0.000 0.493 128 V N -0.723 119.096 119.914 -0.158 0.000 2.627 128 V HA 0.353 4.473 4.120 0.000 0.000 0.239 128 V C 1.058 177.018 176.094 -0.222 0.000 1.077 128 V CA 1.100 63.213 62.300 -0.312 0.000 1.103 128 V CB 0.560 31.899 31.823 -0.808 0.000 0.802 128 V HN 0.578 nan 8.190 nan 0.000 0.482 129 G N -0.216 108.430 108.800 -0.256 0.000 2.270 129 G HA2 0.036 3.996 3.960 0.000 0.000 0.268 129 G HA3 0.036 3.996 3.960 0.000 0.000 0.268 129 G C -3.214 171.432 174.900 -0.424 0.000 1.312 129 G CA -0.707 44.017 45.100 -0.628 0.000 1.050 129 G HN 0.129 nan 8.290 nan 0.000 0.474 130 P HA 0.386 nan 4.420 nan 0.000 0.262 130 P C -0.198 177.112 177.300 0.018 0.000 1.182 130 P CA 0.014 63.068 63.100 -0.078 0.000 0.761 130 P CB 0.992 32.684 31.700 -0.013 0.000 0.795 131 V N 3.665 123.632 119.914 0.088 0.000 2.513 131 V HA 0.249 4.369 4.120 0.000 0.000 0.299 131 V C 0.334 176.503 176.094 0.125 0.000 1.035 131 V CA -0.467 61.912 62.300 0.132 0.000 0.889 131 V CB 1.935 33.838 31.823 0.133 0.000 0.988 131 V HN 0.409 nan 8.190 nan 0.000 0.440 132 S N 3.329 119.135 115.700 0.177 0.000 2.528 132 S HA 0.564 5.034 4.470 0.000 0.000 0.277 132 S C -0.104 174.538 174.600 0.069 0.000 1.297 132 S CA -0.414 57.872 58.200 0.143 0.000 1.052 132 S CB 1.033 64.380 63.200 0.244 0.000 0.917 132 S HN 0.852 nan 8.310 nan 0.000 0.492 133 V N -0.244 119.671 119.914 0.003 0.000 3.160 133 V HA 1.056 5.176 4.120 0.000 0.000 0.310 133 V C -0.591 175.465 176.094 -0.064 0.000 1.181 133 V CA -1.263 61.011 62.300 -0.043 0.000 1.047 133 V CB 1.543 33.303 31.823 -0.106 0.000 1.068 133 V HN 0.918 nan 8.190 nan 0.000 0.441 134 A N 1.981 124.764 122.820 -0.063 0.000 2.435 134 A HA 1.015 5.335 4.320 0.000 0.000 0.304 134 A C -0.662 176.884 177.584 -0.064 0.000 1.064 134 A CA -0.400 51.596 52.037 -0.067 0.000 0.727 134 A CB 1.606 20.589 19.000 -0.030 0.000 1.284 134 A HN 2.031 nan 8.150 nan 0.000 0.415 135 I N -2.152 118.374 120.570 -0.072 0.000 3.458 135 I HA 0.682 4.853 4.170 0.000 0.000 0.316 135 I C -1.454 174.607 176.117 -0.093 0.000 1.202 135 I CA -0.942 60.314 61.300 -0.074 0.000 0.929 135 I CB 2.097 40.040 38.000 -0.096 0.000 1.340 135 I HN 0.485 nan 8.210 nan 0.000 0.481 136 D N 1.738 122.071 120.400 -0.112 0.000 2.412 136 D HA 0.613 5.253 4.640 0.000 0.000 0.224 136 D C -0.016 176.108 176.300 -0.293 0.000 1.093 136 D CA -0.339 53.585 54.000 -0.126 0.000 0.850 136 D CB 1.554 42.317 40.800 -0.061 0.000 1.046 136 D HN 0.764 nan 8.370 nan 0.000 0.507 137 A N 2.983 125.562 122.820 -0.403 0.000 2.630 137 A HA 0.206 4.526 4.320 0.000 0.000 0.290 137 A C 1.476 178.857 177.584 -0.338 0.000 1.267 137 A CA 0.097 51.627 52.037 -0.844 0.000 0.950 137 A CB -0.269 18.059 19.000 -1.119 0.000 1.144 137 A HN 0.485 nan 8.150 nan 0.000 0.527 138 S N -0.444 115.161 115.700 -0.158 0.000 2.470 138 S HA 0.184 4.654 4.470 0.000 0.000 0.225 138 S C 0.712 175.314 174.600 0.003 0.000 1.006 138 S CA -0.109 58.062 58.200 -0.050 0.000 0.934 138 S CB -0.585 62.594 63.200 -0.035 0.000 0.778 138 S HN 0.438 nan 8.310 nan 0.000 0.517 139 L N 2.281 123.520 121.223 0.028 0.000 2.485 139 L HA 0.104 4.444 4.340 0.000 0.000 0.275 139 L C 1.696 178.595 176.870 0.048 0.000 1.207 139 L CA -0.162 54.718 54.840 0.066 0.000 0.855 139 L CB 0.172 42.310 42.059 0.132 0.000 1.114 139 L HN 0.187 nan 8.230 nan 0.000 0.485 140 T N -0.243 114.301 114.554 -0.016 0.000 2.788 140 T HA -0.160 4.190 4.350 0.000 0.000 0.268 140 T C 1.945 176.241 174.700 -0.673 0.000 1.044 140 T CA 1.644 63.666 62.100 -0.130 0.000 1.139 140 T CB -0.067 68.824 68.868 0.037 0.000 0.867 140 T HN 0.878 nan 8.240 nan 0.000 0.454 141 S N 1.285 116.675 115.700 -0.517 0.000 2.399 141 S HA -0.123 4.347 4.470 0.000 0.000 0.231 141 S C 1.813 176.139 174.600 -0.457 0.000 1.022 141 S CA 0.801 58.569 58.200 -0.720 0.000 0.983 141 S CB -0.841 62.410 63.200 0.085 0.000 0.803 141 S HN 0.511 nan 8.310 nan 0.000 0.480 142 F N 2.380 122.147 119.950 -0.305 0.000 2.128 142 F HA 0.063 4.590 4.527 0.000 0.000 0.295 142 F C 2.628 178.383 175.800 -0.075 0.000 1.100 142 F CA 1.525 59.256 58.000 -0.447 0.000 1.260 142 F CB -0.553 38.278 39.000 -0.283 0.000 1.009 142 F HN 0.162 nan 8.300 nan 0.000 0.476 143 Q N -0.375 119.539 119.800 0.190 0.000 2.170 143 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 143 Q C 1.549 177.749 176.000 0.333 0.000 0.976 143 Q CA 1.760 57.798 55.803 0.391 0.000 0.858 143 Q CB -0.514 28.358 28.738 0.224 0.000 0.907 143 Q HN 0.647 nan 8.270 nan 0.000 0.433 144 F N -2.006 118.041 119.950 0.163 0.000 2.645 144 F HA 0.235 4.762 4.527 0.000 0.000 0.300 144 F C 0.123 175.872 175.800 -0.086 0.000 1.115 144 F CA -1.603 56.420 58.000 0.038 0.000 1.355 144 F CB -1.196 37.825 39.000 0.034 0.000 1.026 144 F HN -0.119 nan 8.300 nan 0.000 0.536 145 Y N 2.277 122.511 120.300 -0.109 0.000 2.702 145 Y HA 0.263 4.813 4.550 0.000 0.000 0.336 145 Y C 1.382 177.082 175.900 -0.333 0.000 1.235 145 Y CA 0.393 58.353 58.100 -0.235 0.000 1.492 145 Y CB 1.036 39.143 38.460 -0.588 0.000 1.308 145 Y HN 0.265 nan 8.280 nan 0.000 0.589 146 S N 2.737 117.739 115.700 -1.164 0.000 2.784 146 S HA 0.268 4.738 4.470 0.000 0.000 0.266 146 S C -0.498 173.489 174.600 -1.022 0.000 1.079 146 S CA 0.108 57.774 58.200 -0.890 0.000 0.989 146 S CB 0.166 63.111 63.200 -0.424 0.000 0.926 146 S HN 0.767 nan 8.310 nan 0.000 0.497 147 K N -0.458 119.253 120.400 -1.149 0.000 2.672 147 K HA 0.619 4.939 4.320 0.000 0.000 0.295 147 K C 0.156 176.675 176.600 -0.134 0.000 1.042 147 K CA -0.564 55.414 56.287 -0.516 0.000 0.869 147 K CB 0.590 32.947 32.500 -0.238 0.000 1.541 147 K HN 0.981 nan 8.250 nan 0.000 0.396 148 G N -0.375 108.473 108.800 0.079 0.000 2.725 148 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 148 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 148 G C -1.224 173.856 174.900 0.300 0.000 1.357 148 G CA -0.449 44.752 45.100 0.168 0.000 0.866 148 G HN 0.724 nan 8.290 nan 0.000 0.548 149 V N 1.118 121.185 119.914 0.254 0.000 2.333 149 V HA 0.438 4.558 4.120 0.000 0.000 0.274 149 V C 0.263 176.550 176.094 0.322 0.000 1.028 149 V CA -0.447 62.009 62.300 0.259 0.000 0.851 149 V CB 0.984 32.941 31.823 0.224 0.000 1.000 149 V HN 0.827 nan 8.190 nan 0.000 0.456 150 Y N 6.303 126.713 120.300 0.184 0.000 2.526 150 Y HA 0.377 4.927 4.550 0.000 0.000 0.330 150 Y C -0.727 175.344 175.900 0.285 0.000 1.156 150 Y CA -0.148 58.065 58.100 0.188 0.000 1.419 150 Y CB 0.282 38.736 38.460 -0.010 0.000 1.250 150 Y HN 0.627 nan 8.280 nan 0.000 0.540 151 Y N 5.926 125.874 120.300 -0.586 0.000 2.333 151 Y HA 0.316 4.866 4.550 0.000 0.000 0.319 151 Y C -2.127 173.476 175.900 -0.496 0.000 1.200 151 Y CA -1.361 56.467 58.100 -0.454 0.000 1.084 151 Y CB 1.034 39.415 38.460 -0.130 0.000 1.268 151 Y HN 0.680 nan 8.280 nan 0.000 0.422 152 D N 4.913 124.542 120.400 -1.284 0.000 2.602 152 D HA 0.158 4.798 4.640 0.000 0.000 0.245 152 D C 0.471 176.306 176.300 -0.776 0.000 1.325 152 D CA -0.253 53.256 54.000 -0.818 0.000 0.952 152 D CB 1.642 42.192 40.800 -0.417 0.000 1.317 152 D HN 0.868 nan 8.370 nan 0.000 0.577 153 E N 1.547 121.326 120.200 -0.702 0.000 2.219 153 E HA -0.204 4.146 4.350 0.000 0.000 0.198 153 E C 1.331 177.842 176.600 -0.149 0.000 0.998 153 E CA 1.467 57.669 56.400 -0.331 0.000 0.818 153 E CB 0.340 29.991 29.700 -0.082 0.000 0.741 153 E HN 0.450 nan 8.360 nan 0.000 0.477 154 S N -0.553 115.071 115.700 -0.126 0.000 2.481 154 S HA -0.079 4.391 4.470 0.000 0.000 0.231 154 S C 1.074 175.654 174.600 -0.033 0.000 0.996 154 S CA 0.072 58.242 58.200 -0.050 0.000 0.942 154 S CB -0.587 62.598 63.200 -0.025 0.000 0.768 154 S HN 0.311 nan 8.310 nan 0.000 0.520 155 c N 3.829 122.397 118.600 -0.054 0.000 2.517 155 c HA 0.202 4.772 4.570 0.000 0.000 0.403 155 c C 0.662 174.753 174.090 0.002 0.000 1.467 155 c CA -0.337 55.989 56.329 -0.005 0.000 1.542 155 c CB -1.698 40.820 42.510 0.013 0.000 2.482 155 c HN 0.625 nan 8.230 nan 0.000 0.610 156 N N 3.335 122.038 118.700 0.005 0.000 2.437 156 N HA 0.166 4.906 4.740 0.000 0.000 0.243 156 N C 0.809 176.325 175.510 0.011 0.000 1.041 156 N CA 0.157 53.211 53.050 0.008 0.000 0.940 156 N CB 1.064 39.553 38.487 0.004 0.000 1.133 156 N HN 0.670 nan 8.380 nan 0.000 0.506 157 S N 1.861 117.574 115.700 0.021 0.000 2.474 157 S HA -0.065 4.405 4.470 0.000 0.000 0.235 157 S C 0.356 174.965 174.600 0.015 0.000 0.997 157 S CA 0.689 58.903 58.200 0.023 0.000 0.949 157 S CB 0.087 63.309 63.200 0.036 0.000 0.766 157 S HN 0.636 nan 8.310 nan 0.000 0.517 158 D N 1.111 121.518 120.400 0.012 0.000 2.342 158 D HA 0.112 4.752 4.640 0.000 0.000 0.221 158 D C 0.143 176.447 176.300 0.006 0.000 1.101 158 D CA 0.182 54.188 54.000 0.010 0.000 0.837 158 D CB -0.046 40.760 40.800 0.010 0.000 0.938 158 D HN 0.214 nan 8.370 nan 0.000 0.508 159 N N 0.983 119.685 118.700 0.002 0.000 2.813 159 N HA 0.130 4.870 4.740 0.000 0.000 0.282 159 N C -0.989 174.515 175.510 -0.010 0.000 1.748 159 N CA -0.231 52.817 53.050 -0.003 0.000 0.860 159 N CB 0.123 38.607 38.487 -0.005 0.000 1.204 159 N HN -0.080 nan 8.380 nan 0.000 0.490 160 L N 1.750 122.970 121.223 -0.004 0.000 2.418 160 L HA 0.242 4.582 4.340 0.000 0.000 0.274 160 L C 0.590 177.453 176.870 -0.011 0.000 1.135 160 L CA -0.171 54.663 54.840 -0.010 0.000 0.870 160 L CB 0.382 42.444 42.059 0.006 0.000 1.154 160 L HN 0.531 nan 8.230 nan 0.000 0.462 161 N N 0.006 118.698 118.700 -0.014 0.000 2.082 161 N HA 0.065 4.805 4.740 0.000 0.000 0.228 161 N C -0.291 175.256 175.510 0.062 0.000 1.341 161 N CA -0.494 52.559 53.050 0.005 0.000 0.873 161 N CB 0.355 38.843 38.487 0.002 0.000 1.137 161 N HN 0.568 nan 8.380 nan 0.000 0.505 162 H N 0.401 119.406 119.070 -0.108 0.000 2.877 162 H HA 0.763 5.319 4.556 0.000 0.000 0.347 162 H C -1.492 173.746 175.328 -0.150 0.000 1.042 162 H CA -0.790 55.175 56.048 -0.138 0.000 1.276 162 H CB 1.576 31.198 29.762 -0.233 0.000 1.681 162 H HN 0.276 nan 8.280 nan 0.000 0.521 163 A N 4.254 126.744 122.820 -0.550 0.000 2.301 163 A HA 0.705 5.025 4.320 0.000 0.000 0.312 163 A C -0.410 176.868 177.584 -0.509 0.000 1.182 163 A CA 0.169 51.982 52.037 -0.374 0.000 0.826 163 A CB 0.227 19.126 19.000 -0.169 0.000 1.134 163 A HN 0.728 nan 8.150 nan 0.000 0.501 164 V N -0.140 119.606 119.914 -0.279 0.000 3.087 164 V HA 0.872 4.992 4.120 0.000 0.000 0.311 164 V C -1.079 174.964 176.094 -0.085 0.000 1.333 164 V CA -0.920 61.250 62.300 -0.217 0.000 1.054 164 V CB 1.390 33.117 31.823 -0.159 0.000 1.123 164 V HN 1.037 nan 8.190 nan 0.000 0.473 165 L N 1.151 122.355 121.223 -0.031 0.000 2.409 165 L HA 0.914 5.254 4.340 0.000 0.000 0.272 165 L C -0.021 176.910 176.870 0.102 0.000 0.980 165 L CA -0.386 54.479 54.840 0.042 0.000 0.826 165 L CB 1.337 43.430 42.059 0.058 0.000 1.268 165 L HN 1.165 nan 8.230 nan 0.000 0.407 166 A N 4.490 127.375 122.820 0.109 0.000 2.343 166 A HA 0.504 4.824 4.320 0.000 0.000 0.305 166 A C 0.669 178.403 177.584 0.250 0.000 1.308 166 A CA 0.037 52.184 52.037 0.183 0.000 0.949 166 A CB 0.127 19.187 19.000 0.100 0.000 1.148 166 A HN 1.202 nan 8.150 nan 0.000 0.545 167 V N 0.885 120.982 119.914 0.305 0.000 3.514 167 V HA 0.630 4.750 4.120 0.000 0.000 0.301 167 V C 0.633 176.955 176.094 0.380 0.000 1.346 167 V CA 0.511 63.010 62.300 0.332 0.000 1.156 167 V CB -1.107 30.914 31.823 0.329 0.000 1.029 167 V HN 1.531 nan 8.190 nan 0.000 0.428 168 G N -0.131 108.891 108.800 0.369 0.000 2.327 168 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 168 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 168 G C -1.504 173.614 174.900 0.364 0.000 1.290 168 G CA -0.099 45.127 45.100 0.210 0.000 0.857 168 G HN 1.269 nan 8.290 nan 0.000 0.520 169 Y N -2.429 117.968 120.300 0.161 0.000 2.702 169 Y HA 0.862 5.412 4.550 0.000 0.000 0.336 169 Y C 0.293 176.113 175.900 -0.133 0.000 1.203 169 Y CA -0.285 57.837 58.100 0.037 0.000 1.072 169 Y CB 1.009 39.368 38.460 -0.168 0.000 1.327 169 Y HN 2.096 nan 8.280 nan 0.000 0.456 170 G N 0.775 109.476 108.800 -0.165 0.000 2.539 170 G HA2 0.447 4.407 3.960 0.000 0.000 0.138 170 G HA3 0.447 4.407 3.960 0.000 0.000 0.138 170 G C -2.211 172.279 174.900 -0.682 0.000 1.148 170 G CA -0.190 44.721 45.100 -0.315 0.000 1.057 170 G HN 1.180 nan 8.290 nan 0.000 0.511 171 I N 0.364 120.646 120.570 -0.479 0.000 2.722 171 I HA 0.616 4.786 4.170 0.000 0.000 0.292 171 I C -1.736 174.382 176.117 0.001 0.000 1.267 171 I CA -0.571 60.553 61.300 -0.292 0.000 1.036 171 I CB 2.241 40.143 38.000 -0.163 0.000 1.281 171 I HN 0.654 nan 8.210 nan 0.000 0.423 172 Q N 6.280 126.158 119.800 0.129 0.000 2.323 172 Q HA 0.365 4.705 4.340 0.000 0.000 0.271 172 Q C -0.760 175.292 176.000 0.088 0.000 1.048 172 Q CA -0.690 55.202 55.803 0.148 0.000 0.792 172 Q CB 1.591 30.459 28.738 0.216 0.000 1.280 172 Q HN 0.540 nan 8.270 nan 0.000 0.441 173 K N 2.112 122.543 120.400 0.052 0.000 3.078 173 K HA -0.274 4.046 4.320 0.000 0.000 0.261 173 K C 0.568 177.181 176.600 0.022 0.000 0.947 173 K CA 1.175 57.483 56.287 0.034 0.000 0.702 173 K CB -1.954 30.571 32.500 0.042 0.000 1.318 173 K HN 1.148 nan 8.250 nan 0.000 0.473 174 G N -0.853 107.952 108.800 0.007 0.000 2.245 174 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 174 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 174 G C -0.009 174.878 174.900 -0.020 0.000 0.985 174 G CA 0.547 45.639 45.100 -0.012 0.000 0.625 174 G HN 0.498 nan 8.290 nan 0.000 0.536 175 N N 1.094 119.797 118.700 0.005 0.000 2.426 175 N HA 0.505 5.245 4.740 0.000 0.000 0.257 175 N C 0.066 175.565 175.510 -0.019 0.000 1.002 175 N CA -0.360 52.690 53.050 0.001 0.000 0.942 175 N CB 1.138 39.653 38.487 0.047 0.000 1.112 175 N HN 0.339 nan 8.380 nan 0.000 0.499 176 K N 1.612 121.952 120.400 -0.100 0.000 2.319 176 K HA 0.165 4.485 4.320 0.000 0.000 0.265 176 K C -0.262 176.239 176.600 -0.165 0.000 1.000 176 K CA -0.026 56.126 56.287 -0.225 0.000 0.943 176 K CB 0.284 32.635 32.500 -0.248 0.000 0.950 176 K HN 0.754 nan 8.250 nan 0.000 0.485 177 H N -1.658 117.320 119.070 -0.154 0.000 2.948 177 H HA 0.461 5.017 4.556 0.000 0.000 0.315 177 H C -1.818 173.400 175.328 -0.184 0.000 1.360 177 H CA -1.181 54.806 56.048 -0.103 0.000 1.125 177 H CB 0.295 30.093 29.762 0.060 0.000 1.844 177 H HN 0.520 nan 8.280 nan 0.000 0.529 178 W N 0.445 122.018 121.300 0.456 0.000 2.606 178 W HA 0.633 5.293 4.660 0.000 0.000 0.332 178 W C -0.548 176.175 176.519 0.340 0.000 1.052 178 W CA -0.896 56.675 57.345 0.378 0.000 1.223 178 W CB 1.696 31.308 29.460 0.253 0.000 1.383 178 W HN 0.400 nan 8.180 nan 0.000 0.524 179 I N 5.494 126.394 120.570 0.551 0.000 2.297 179 I HA 0.200 4.370 4.170 0.000 0.000 0.291 179 I C -0.427 175.913 176.117 0.371 0.000 1.033 179 I CA -0.656 60.842 61.300 0.331 0.000 1.253 179 I CB 0.151 38.286 38.000 0.224 0.000 1.396 179 I HN 0.100 nan 8.210 nan 0.000 0.476 180 I N 6.755 127.533 120.570 0.346 0.000 2.339 180 I HA 0.274 4.444 4.170 0.000 0.000 0.290 180 I C 0.172 176.461 176.117 0.287 0.000 0.994 180 I CA -0.672 60.804 61.300 0.292 0.000 1.191 180 I CB 1.410 39.545 38.000 0.226 0.000 1.343 180 I HN 0.573 nan 8.210 nan 0.000 0.458 181 K N 5.577 126.071 120.400 0.157 0.000 2.262 181 K HA 0.240 4.560 4.320 0.000 0.000 0.282 181 K C -0.242 176.232 176.600 -0.210 0.000 1.066 181 K CA -0.364 55.796 56.287 -0.212 0.000 0.901 181 K CB 0.848 33.294 32.500 -0.090 0.000 1.089 181 K HN 0.505 nan 8.250 nan 0.000 0.476 182 N N 0.766 119.302 118.700 -0.272 0.000 2.491 182 N HA 0.208 4.948 4.740 0.000 0.000 0.279 182 N C -0.639 174.628 175.510 -0.406 0.000 1.236 182 N CA -0.430 52.402 53.050 -0.364 0.000 0.982 182 N CB 1.450 39.643 38.487 -0.490 0.000 1.194 182 N HN 0.557 nan 8.380 nan 0.000 0.582 183 S N -0.446 114.914 115.700 -0.568 0.000 2.668 183 S HA 0.281 4.751 4.470 0.000 0.000 0.244 183 S C -0.408 173.952 174.600 -0.400 0.000 1.140 183 S CA -0.685 57.175 58.200 -0.567 0.000 1.134 183 S CB -0.477 62.253 63.200 -0.784 0.000 0.954 183 S HN 0.530 nan 8.310 nan 0.000 0.490 184 W N 2.167 123.278 121.300 -0.315 0.000 2.926 184 W HA 0.598 5.258 4.660 0.000 0.000 0.419 184 W C 1.022 177.481 176.519 -0.101 0.000 0.993 184 W CA -0.338 56.853 57.345 -0.258 0.000 2.025 184 W CB -0.280 28.943 29.460 -0.396 0.000 1.152 184 W HN 0.751 nan 8.180 nan 0.000 0.659 185 G N 1.528 110.373 108.800 0.075 0.000 2.690 185 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 185 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 185 G C 0.743 175.730 174.900 0.145 0.000 1.277 185 G CA -0.181 44.968 45.100 0.082 0.000 0.799 185 G HN 0.313 nan 8.290 nan 0.000 0.613 186 E N 0.110 120.373 120.200 0.105 0.000 2.409 186 E HA -0.149 4.201 4.350 0.000 0.000 0.198 186 E C 1.669 178.351 176.600 0.137 0.000 1.024 186 E CA 0.792 57.266 56.400 0.122 0.000 0.861 186 E CB -0.048 29.712 29.700 0.099 0.000 0.788 186 E HN 0.532 nan 8.360 nan 0.000 0.521 187 N N 0.290 119.076 118.700 0.144 0.000 2.381 187 N HA -0.141 4.599 4.740 0.000 0.000 0.182 187 N C -0.071 175.544 175.510 0.174 0.000 1.025 187 N CA 0.401 53.528 53.050 0.127 0.000 0.888 187 N CB -0.009 38.546 38.487 0.112 0.000 0.965 187 N HN 0.260 nan 8.380 nan 0.000 0.438 188 W N 1.482 122.829 121.300 0.080 0.000 2.251 188 W HA 0.404 5.064 4.660 0.000 0.000 0.329 188 W C 1.187 177.771 176.519 0.107 0.000 1.234 188 W CA 1.093 58.509 57.345 0.118 0.000 1.228 188 W CB 0.416 30.015 29.460 0.230 0.000 1.135 188 W HN 0.334 nan 8.180 nan 0.000 0.576 189 G N 3.383 111.465 108.800 -1.196 0.000 2.627 189 G HA2 -0.411 3.549 3.960 0.000 0.000 0.312 189 G HA3 -0.411 3.549 3.960 0.000 0.000 0.312 189 G C 0.082 174.766 174.900 -0.360 0.000 1.299 189 G CA 0.636 45.140 45.100 -0.995 0.000 0.989 189 G HN 0.834 nan 8.290 nan 0.000 0.547 190 N N 1.856 120.479 118.700 -0.130 0.000 2.767 190 N HA 0.266 5.006 4.740 0.000 0.000 0.238 190 N C 0.362 175.942 175.510 0.117 0.000 1.083 190 N CA 0.371 53.415 53.050 -0.010 0.000 0.964 190 N CB -0.507 38.014 38.487 0.057 0.000 1.252 190 N HN 0.644 nan 8.380 nan 0.000 0.512 191 K N 1.387 121.839 120.400 0.087 0.000 3.129 191 K HA -0.220 4.100 4.320 0.000 0.000 0.273 191 K C 0.721 177.453 176.600 0.220 0.000 1.123 191 K CA 0.702 57.081 56.287 0.153 0.000 0.800 191 K CB -1.620 30.982 32.500 0.169 0.000 1.238 191 K HN 0.766 nan 8.250 nan 0.000 0.492 192 G N -1.677 107.238 108.800 0.193 0.000 2.213 192 G HA2 -0.338 3.622 3.960 0.000 0.000 0.236 192 G HA3 -0.338 3.622 3.960 0.000 0.000 0.236 192 G C -0.091 174.866 174.900 0.096 0.000 0.991 192 G CA 0.372 45.581 45.100 0.181 0.000 0.629 192 G HN 0.283 nan 8.290 nan 0.000 0.517 193 Y N -0.336 120.076 120.300 0.188 0.000 2.534 193 Y HA 0.815 5.365 4.550 0.000 0.000 0.329 193 Y C 0.509 176.470 175.900 0.100 0.000 1.154 193 Y CA -0.652 57.548 58.100 0.166 0.000 1.192 193 Y CB 1.750 40.272 38.460 0.104 0.000 1.275 193 Y HN 0.276 nan 8.280 nan 0.000 0.491 194 I N 2.063 122.769 120.570 0.226 0.000 2.680 194 I HA 0.324 4.494 4.170 0.000 0.000 0.291 194 I C -1.940 174.132 176.117 -0.076 0.000 1.244 194 I CA -0.654 60.549 61.300 -0.163 0.000 1.042 194 I CB 1.214 38.892 38.000 -0.538 0.000 1.277 194 I HN 0.462 nan 8.210 nan 0.000 0.423 195 L N 7.691 128.837 121.223 -0.128 0.000 2.278 195 L HA 0.449 4.789 4.340 0.000 0.000 0.287 195 L C -0.343 176.574 176.870 0.079 0.000 1.072 195 L CA -0.101 54.703 54.840 -0.059 0.000 0.819 195 L CB 1.051 42.961 42.059 -0.249 0.000 1.176 195 L HN 0.542 nan 8.230 nan 0.000 0.435 196 M N 2.841 122.605 119.600 0.273 0.000 2.364 196 M HA 0.457 4.937 4.480 0.000 0.000 0.334 196 M C 0.308 176.883 176.300 0.459 0.000 1.107 196 M CA -0.589 54.953 55.300 0.403 0.000 0.988 196 M CB 1.987 34.854 32.600 0.445 0.000 1.673 196 M HN 0.667 nan 8.290 nan 0.000 0.441 197 A N 3.257 126.309 122.820 0.387 0.000 2.591 197 A HA 0.041 4.361 4.320 0.000 0.000 0.244 197 A C 0.013 177.769 177.584 0.286 0.000 1.031 197 A CA 0.635 52.838 52.037 0.278 0.000 0.767 197 A CB -0.071 19.074 19.000 0.242 0.000 0.942 197 A HN 0.898 nan 8.150 nan 0.000 0.514 198 R N 2.720 123.241 120.500 0.035 0.000 2.445 198 R HA 0.399 4.739 4.340 0.000 0.000 0.308 198 R C -0.218 176.023 176.300 -0.098 0.000 0.961 198 R CA -0.438 55.563 56.100 -0.165 0.000 0.862 198 R CB 0.426 30.161 30.300 -0.942 0.000 1.144 198 R HN 0.836 nan 8.270 nan 0.000 0.447 199 N N 1.811 120.529 118.700 0.031 0.000 2.818 199 N HA -0.165 4.575 4.740 0.000 0.000 0.250 199 N C -0.988 174.517 175.510 -0.007 0.000 1.108 199 N CA 1.107 54.157 53.050 0.001 0.000 0.745 199 N CB -0.770 37.666 38.487 -0.085 0.000 1.104 199 N HN 0.565 nan 8.380 nan 0.000 0.557 200 K N 1.315 121.731 120.400 0.027 0.000 3.129 200 K HA 0.292 4.612 4.320 0.000 0.000 0.224 200 K C 0.262 176.898 176.600 0.060 0.000 1.249 200 K CA -0.228 56.040 56.287 -0.031 0.000 1.177 200 K CB -0.430 31.989 32.500 -0.135 0.000 1.393 200 K HN 0.209 nan 8.250 nan 0.000 0.459 201 N N 2.199 120.938 118.700 0.064 0.000 2.758 201 N HA -0.266 4.474 4.740 0.000 0.000 0.248 201 N C -1.008 174.572 175.510 0.116 0.000 1.076 201 N CA 1.134 54.233 53.050 0.083 0.000 0.696 201 N CB -1.602 36.932 38.487 0.078 0.000 0.979 201 N HN 0.695 nan 8.380 nan 0.000 0.550 202 N N -2.004 116.783 118.700 0.144 0.000 2.727 202 N HA -0.194 4.546 4.740 0.000 0.000 0.251 202 N C -0.268 175.337 175.510 0.159 0.000 1.040 202 N CA 1.225 54.368 53.050 0.155 0.000 0.712 202 N CB -1.227 37.322 38.487 0.104 0.000 0.912 202 N HN 0.705 nan 8.380 nan 0.000 0.545 203 A N 0.364 123.315 122.820 0.219 0.000 2.546 203 A HA 0.377 4.697 4.320 0.000 0.000 0.243 203 A C 1.819 179.513 177.584 0.184 0.000 1.063 203 A CA 0.582 52.762 52.037 0.237 0.000 0.757 203 A CB -0.162 19.063 19.000 0.375 0.000 0.991 203 A HN 1.373 nan 8.150 nan 0.000 0.503 204 c N 0.486 119.162 118.600 0.126 0.000 4.784 204 c HA -0.173 4.397 4.570 0.000 0.000 0.261 204 c C 1.737 175.856 174.090 0.047 0.000 1.492 204 c CA 0.852 57.233 56.329 0.087 0.000 1.622 204 c CB -1.951 40.639 42.510 0.133 0.000 1.855 204 c HN 2.905 nan 8.230 nan 0.000 0.662 205 G N -0.487 108.347 108.800 0.056 0.000 2.147 205 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 205 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 205 G C 0.464 175.363 174.900 -0.001 0.000 1.005 205 G CA 0.476 45.593 45.100 0.028 0.000 0.713 205 G HN 1.126 nan 8.290 nan 0.000 0.515 206 I N 0.421 120.990 120.570 -0.001 0.000 2.367 206 I HA -0.042 4.128 4.170 0.000 0.000 0.256 206 I C 2.389 178.409 176.117 -0.162 0.000 1.132 206 I CA 2.865 64.106 61.300 -0.099 0.000 1.397 206 I CB -0.018 37.894 38.000 -0.147 0.000 1.074 206 I HN 0.729 nan 8.210 nan 0.000 0.435 207 A N -0.910 121.859 122.820 -0.085 0.000 2.465 207 A HA 0.235 4.555 4.320 0.000 0.000 0.255 207 A C 1.467 179.035 177.584 -0.028 0.000 1.274 207 A CA -0.106 51.886 52.037 -0.074 0.000 0.920 207 A CB -0.515 18.471 19.000 -0.023 0.000 1.033 207 A HN 0.385 nan 8.150 nan 0.000 0.516 208 N N -0.470 118.217 118.700 -0.020 0.000 2.463 208 N HA 0.086 4.826 4.740 0.000 0.000 0.181 208 N C -0.063 175.440 175.510 -0.012 0.000 1.078 208 N CA 0.690 53.736 53.050 -0.008 0.000 0.902 208 N CB 0.456 38.943 38.487 -0.000 0.000 0.970 208 N HN 0.382 nan 8.380 nan 0.000 0.451 209 L N -0.201 121.011 121.223 -0.017 0.000 2.559 209 L HA 0.451 4.791 4.340 0.000 0.000 0.276 209 L C -1.036 175.831 176.870 -0.004 0.000 1.457 209 L CA -0.249 54.586 54.840 -0.010 0.000 0.708 209 L CB 0.290 42.354 42.059 0.010 0.000 0.987 209 L HN -0.141 nan 8.230 nan 0.000 0.518 210 A N 0.593 123.413 122.820 -0.001 0.000 2.306 210 A HA 0.948 5.268 4.320 0.000 0.000 0.314 210 A C -0.074 177.552 177.584 0.070 0.000 1.164 210 A CA 0.359 52.411 52.037 0.025 0.000 0.822 210 A CB 0.954 19.953 19.000 -0.002 0.000 1.130 210 A HN 0.641 nan 8.150 nan 0.000 0.496 211 S N 0.068 115.846 115.700 0.130 0.000 2.587 211 S HA 0.828 5.298 4.470 0.000 0.000 0.269 211 S C -0.847 173.898 174.600 0.242 0.000 1.154 211 S CA -0.632 57.645 58.200 0.128 0.000 0.824 211 S CB 0.893 64.159 63.200 0.109 0.000 1.118 211 S HN 1.804 nan 8.310 nan 0.000 0.462 212 F N -1.696 118.292 119.950 0.063 0.000 2.626 212 F HA 0.951 5.478 4.527 0.000 0.000 0.311 212 F C -3.307 172.237 175.800 -0.426 0.000 1.088 212 F CA -2.346 55.562 58.000 -0.154 0.000 0.949 212 F CB 1.352 40.306 39.000 -0.078 0.000 1.322 212 F HN 0.483 nan 8.300 nan 0.000 0.461 213 P HA 0.323 nan 4.420 nan 0.000 0.292 213 P C -1.665 175.604 177.300 -0.051 0.000 1.283 213 P CA -0.524 62.236 63.100 -0.566 0.000 0.835 213 P CB 2.144 33.329 31.700 -0.858 0.000 1.017 214 K N 2.891 123.273 120.400 -0.029 0.000 2.234 214 K HA 0.542 4.862 4.320 0.000 0.000 0.282 214 K C 0.263 176.868 176.600 0.009 0.000 1.039 214 K CA -0.303 56.015 56.287 0.052 0.000 0.928 214 K CB 1.088 33.602 32.500 0.023 0.000 1.039 214 K HN 0.516 nan 8.250 nan 0.000 0.470 215 M N 0.000 119.610 119.600 0.016 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.301 55.300 0.001 0.000 0.988 215 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411