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 2ifa_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNFLDLQKQR RSIYALGKTV DLSKAELVAL IQNAIKQAPS AFNSQTSRAL DATA SEQUENCE VLFGQDSQDF WNKIAYSELE KVTPAEAFAG TKAKLESFAA GVGTILLFED DATA SEQUENCE QAVVRNLEEN FPLYAENFQP WSEQAHGIAL YAIWLALAEQ NIGXSVQHYN DATA SEQUENCE PLVDAQVAEK YDLPTNWKXR AQIPFGSIEA PAGEKEFXAD QERFKVFGDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 N N 1.006 119.720 118.700 0.022 0.000 2.431 3 N HA 0.452 5.193 4.740 0.001 0.000 0.289 3 N C 0.676 176.243 175.510 0.094 0.000 1.277 3 N CA -1.162 51.924 53.050 0.059 0.000 0.972 3 N CB -0.331 38.191 38.487 0.058 0.000 1.143 3 N HN 0.116 nan 8.380 nan 0.000 0.578 4 F N -0.388 119.546 119.950 -0.027 0.000 2.120 4 F HA -0.108 4.420 4.527 0.001 0.000 0.300 4 F C 2.012 177.798 175.800 -0.023 0.000 1.095 4 F CA 1.112 59.095 58.000 -0.028 0.000 1.249 4 F CB -0.270 38.716 39.000 -0.023 0.000 0.995 4 F HN 0.412 nan 8.300 nan 0.000 0.480 5 L N 0.368 121.560 121.223 -0.051 0.000 2.043 5 L HA -0.265 4.075 4.340 0.001 0.000 0.212 5 L C 1.919 178.688 176.870 -0.168 0.000 1.075 5 L CA 2.313 57.067 54.840 -0.143 0.000 0.752 5 L CB -1.224 40.808 42.059 -0.045 0.000 0.891 5 L HN 0.191 nan 8.230 nan 0.000 0.432 6 D N -0.277 120.059 120.400 -0.106 0.000 2.117 6 D HA -0.204 4.436 4.640 0.001 0.000 0.197 6 D C 2.158 178.381 176.300 -0.129 0.000 0.987 6 D CA 1.171 55.117 54.000 -0.091 0.000 0.829 6 D CB -0.036 40.735 40.800 -0.049 0.000 0.961 6 D HN 0.303 nan 8.370 nan 0.000 0.460 7 L N 1.335 122.459 121.223 -0.166 0.000 2.046 7 L HA -0.177 4.163 4.340 0.001 0.000 0.208 7 L C 2.177 178.877 176.870 -0.283 0.000 1.077 7 L CA 1.643 56.368 54.840 -0.191 0.000 0.747 7 L CB -0.594 41.367 42.059 -0.164 0.000 0.896 7 L HN -0.037 nan 8.230 nan 0.000 0.432 8 Q N -0.475 119.065 119.800 -0.434 0.000 2.135 8 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 8 Q C 2.165 178.045 176.000 -0.200 0.000 0.981 8 Q CA 1.880 57.458 55.803 -0.374 0.000 0.856 8 Q CB -0.146 28.343 28.738 -0.415 0.000 0.902 8 Q HN 0.572 nan 8.270 nan 0.000 0.425 9 K N 0.428 120.734 120.400 -0.156 0.000 2.217 9 K HA -0.151 4.170 4.320 0.001 0.000 0.202 9 K C 2.062 178.615 176.600 -0.079 0.000 1.051 9 K CA 0.803 57.039 56.287 -0.085 0.000 0.952 9 K CB 0.010 32.471 32.500 -0.064 0.000 0.736 9 K HN 0.207 nan 8.250 nan 0.000 0.453 10 Q N 1.302 121.044 119.800 -0.096 0.000 2.123 10 Q HA -0.082 4.258 4.340 0.001 0.000 0.199 10 Q C 0.678 176.625 176.000 -0.089 0.000 0.966 10 Q CA 0.518 56.278 55.803 -0.073 0.000 0.845 10 Q CB 0.275 28.975 28.738 -0.064 0.000 0.907 10 Q HN 0.055 nan 8.270 nan 0.000 0.439 11 R N 1.463 121.875 120.500 -0.148 0.000 2.421 11 R HA 0.050 4.390 4.340 0.001 0.000 0.305 11 R C -0.992 175.149 176.300 -0.266 0.000 1.039 11 R CA 0.362 56.328 56.100 -0.222 0.000 1.003 11 R CB 0.325 30.421 30.300 -0.339 0.000 0.959 11 R HN 0.085 nan 8.270 nan 0.000 0.427 12 R N 1.998 122.379 120.500 -0.198 0.000 2.680 12 R HA 0.176 4.517 4.340 0.001 0.000 0.269 12 R C -0.985 175.331 176.300 0.027 0.000 1.026 12 R CA -0.862 55.153 56.100 -0.143 0.000 0.889 12 R CB 2.023 32.290 30.300 -0.054 0.000 1.241 12 R HN 0.562 nan 8.270 nan 0.000 0.463 13 S N 2.291 118.031 115.700 0.067 0.000 2.481 13 S HA 0.222 4.692 4.470 0.001 0.000 0.282 13 S C 0.381 174.900 174.600 -0.136 0.000 1.243 13 S CA -0.157 58.114 58.200 0.118 0.000 1.078 13 S CB -0.054 63.174 63.200 0.047 0.000 0.916 13 S HN 0.200 nan 8.310 nan 0.000 0.495 14 I N 4.471 124.964 120.570 -0.127 0.000 2.330 14 I HA 0.208 4.378 4.170 0.001 0.000 0.289 14 I C -0.119 175.881 176.117 -0.196 0.000 1.001 14 I CA -0.369 60.870 61.300 -0.101 0.000 1.193 14 I CB 0.689 38.707 38.000 0.029 0.000 1.345 14 I HN 0.654 nan 8.210 nan 0.000 0.461 15 Y N 3.894 124.263 120.300 0.115 0.000 2.497 15 Y HA 0.299 4.849 4.550 0.000 0.000 0.265 15 Y C 1.532 177.456 175.900 0.041 0.000 1.111 15 Y CA -0.102 58.061 58.100 0.104 0.000 1.288 15 Y CB 0.322 38.832 38.460 0.083 0.000 1.082 15 Y HN 0.613 nan 8.280 nan 0.000 0.536 16 A N 1.506 124.417 122.820 0.151 0.000 2.774 16 A HA 0.514 4.834 4.320 0.001 0.000 0.326 16 A C -0.449 177.168 177.584 0.055 0.000 1.478 16 A CA -0.355 51.729 52.037 0.078 0.000 1.099 16 A CB -0.888 18.151 19.000 0.065 0.000 1.148 16 A HN 0.261 nan 8.150 nan 0.000 0.519 17 L N 1.786 123.034 121.223 0.041 0.000 2.379 17 L HA 0.737 5.077 4.340 0.001 0.000 0.269 17 L C 0.945 177.823 176.870 0.014 0.000 1.084 17 L CA -0.432 54.427 54.840 0.031 0.000 0.802 17 L CB 1.773 43.848 42.059 0.025 0.000 1.175 17 L HN 0.662 nan 8.230 nan 0.000 0.448 18 G N 0.101 108.911 108.800 0.018 0.000 2.818 18 G HA2 0.398 4.358 3.960 0.001 0.000 0.286 18 G HA3 0.398 4.358 3.960 0.001 0.000 0.286 18 G C -0.489 174.418 174.900 0.011 0.000 1.364 18 G CA -0.414 44.694 45.100 0.013 0.000 0.938 18 G HN 0.587 nan 8.290 nan 0.000 0.490 19 K N -0.690 119.718 120.400 0.012 0.000 2.414 19 K HA 0.188 4.508 4.320 0.001 0.000 0.204 19 K C 0.462 177.078 176.600 0.026 0.000 1.026 19 K CA -0.029 56.267 56.287 0.015 0.000 1.108 19 K CB 0.476 32.983 32.500 0.013 0.000 0.855 19 K HN 0.379 nan 8.250 nan 0.000 0.517 20 T N 0.969 115.541 114.554 0.030 0.000 2.997 20 T HA 0.297 4.648 4.350 0.001 0.000 0.311 20 T C -0.773 173.955 174.700 0.046 0.000 1.079 20 T CA -0.500 61.620 62.100 0.033 0.000 0.982 20 T CB 0.003 68.888 68.868 0.028 0.000 1.032 20 T HN -0.117 nan 8.240 nan 0.000 0.581 21 V N 4.322 124.270 119.914 0.055 0.000 2.628 21 V HA 0.440 4.560 4.120 0.001 0.000 0.306 21 V C -0.109 176.021 176.094 0.060 0.000 1.045 21 V CA -0.964 61.380 62.300 0.074 0.000 0.905 21 V CB 2.087 33.980 31.823 0.116 0.000 0.997 21 V HN 0.655 nan 8.190 nan 0.000 0.436 22 D N 4.452 124.887 120.400 0.058 0.000 3.139 22 D HA 0.533 5.174 4.640 0.001 0.000 0.268 22 D C -0.580 175.747 176.300 0.045 0.000 1.322 22 D CA 0.415 54.441 54.000 0.043 0.000 0.940 22 D CB 0.246 41.067 40.800 0.035 0.000 1.050 22 D HN 0.297 nan 8.370 nan 0.000 0.503 23 L N 0.025 121.280 121.223 0.052 0.000 2.556 23 L HA 0.258 4.598 4.340 0.001 0.000 0.257 23 L C 0.260 177.150 176.870 0.034 0.000 0.955 23 L CA -0.845 54.025 54.840 0.049 0.000 0.850 23 L CB 2.148 44.252 42.059 0.075 0.000 1.398 23 L HN -0.032 nan 8.230 nan 0.000 0.412 24 S N 0.553 116.260 115.700 0.011 0.000 2.681 24 S HA 0.289 4.759 4.470 0.001 0.000 0.270 24 S C 0.840 175.406 174.600 -0.057 0.000 1.209 24 S CA -0.382 57.801 58.200 -0.029 0.000 0.988 24 S CB 1.808 64.990 63.200 -0.029 0.000 1.006 24 S HN 0.778 nan 8.310 nan 0.000 0.558 25 K N 0.566 120.872 120.400 -0.157 0.000 1.991 25 K HA -0.144 4.177 4.320 0.001 0.000 0.212 25 K C 2.229 178.777 176.600 -0.087 0.000 1.049 25 K CA 1.534 57.649 56.287 -0.287 0.000 0.932 25 K CB -1.029 31.243 32.500 -0.380 0.000 0.717 25 K HN 0.786 nan 8.250 nan 0.000 0.441 26 A N 0.994 123.784 122.820 -0.049 0.000 2.076 26 A HA -0.187 4.133 4.320 0.001 0.000 0.220 26 A C 1.722 179.319 177.584 0.021 0.000 1.160 26 A CA 1.682 53.718 52.037 -0.001 0.000 0.653 26 A CB -0.368 18.629 19.000 -0.006 0.000 0.801 26 A HN 0.527 nan 8.150 nan 0.000 0.455 27 E N -0.409 119.804 120.200 0.020 0.000 2.060 27 E HA 0.007 4.357 4.350 0.001 0.000 0.189 27 E C 1.875 178.510 176.600 0.057 0.000 0.974 27 E CA 0.669 57.089 56.400 0.033 0.000 0.808 27 E CB -0.213 29.504 29.700 0.027 0.000 0.768 27 E HN 0.603 nan 8.360 nan 0.000 0.453 28 L N 0.910 122.194 121.223 0.101 0.000 2.083 28 L HA -0.155 4.186 4.340 0.001 0.000 0.209 28 L C 2.443 179.392 176.870 0.131 0.000 1.083 28 L CA 0.632 55.565 54.840 0.154 0.000 0.752 28 L CB -0.303 41.969 42.059 0.354 0.000 0.899 28 L HN 0.036 nan 8.230 nan 0.000 0.433 29 V N -0.038 119.977 119.914 0.169 0.000 2.307 29 V HA -0.240 3.880 4.120 0.001 0.000 0.245 29 V C 2.712 178.840 176.094 0.056 0.000 1.045 29 V CA 1.785 64.165 62.300 0.134 0.000 1.024 29 V CB -0.784 31.133 31.823 0.156 0.000 0.651 29 V HN 0.466 nan 8.190 nan 0.000 0.449 30 A N -0.498 122.349 122.820 0.044 0.000 1.969 30 A HA -0.104 4.216 4.320 0.001 0.000 0.218 30 A C 2.221 179.809 177.584 0.006 0.000 1.169 30 A CA 1.352 53.402 52.037 0.022 0.000 0.635 30 A CB -0.434 18.578 19.000 0.020 0.000 0.810 30 A HN 0.388 nan 8.150 nan 0.000 0.445 31 L N -0.095 121.131 121.223 0.005 0.000 2.027 31 L HA -0.083 4.257 4.340 0.001 0.000 0.206 31 L C 2.324 179.168 176.870 -0.042 0.000 1.074 31 L CA 1.743 56.574 54.840 -0.014 0.000 0.745 31 L CB -0.830 41.224 42.059 -0.009 0.000 0.898 31 L HN 0.430 nan 8.230 nan 0.000 0.433 32 I N -0.412 120.120 120.570 -0.064 0.000 2.163 32 I HA -0.349 3.821 4.170 0.001 0.000 0.240 32 I C 2.632 178.709 176.117 -0.067 0.000 1.081 32 I CA 1.160 62.396 61.300 -0.106 0.000 1.353 32 I CB -0.227 37.674 38.000 -0.165 0.000 1.054 32 I HN 0.350 nan 8.210 nan 0.000 0.407 33 Q N 0.431 120.208 119.800 -0.037 0.000 2.124 33 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 33 Q C 1.987 177.974 176.000 -0.021 0.000 0.977 33 Q CA 1.306 57.096 55.803 -0.022 0.000 0.850 33 Q CB -0.216 28.523 28.738 0.001 0.000 0.901 33 Q HN 0.499 nan 8.270 nan 0.000 0.429 34 N N 0.496 119.185 118.700 -0.018 0.000 2.188 34 N HA -0.091 4.649 4.740 0.001 0.000 0.184 34 N C 1.627 177.123 175.510 -0.025 0.000 1.018 34 N CA 1.225 54.264 53.050 -0.017 0.000 0.858 34 N CB -0.169 38.310 38.487 -0.013 0.000 0.989 34 N HN 0.223 nan 8.380 nan 0.000 0.426 35 A N 1.043 123.843 122.820 -0.032 0.000 1.930 35 A HA -0.019 4.302 4.320 0.001 0.000 0.217 35 A C 2.293 179.857 177.584 -0.034 0.000 1.175 35 A CA 0.725 52.741 52.037 -0.035 0.000 0.627 35 A CB -0.435 18.539 19.000 -0.043 0.000 0.815 35 A HN 0.178 nan 8.150 nan 0.000 0.443 36 I N 0.257 120.804 120.570 -0.039 0.000 2.193 36 I HA -0.244 3.926 4.170 0.001 0.000 0.240 36 I C 2.432 178.531 176.117 -0.029 0.000 1.084 36 I CA 1.749 63.026 61.300 -0.038 0.000 1.365 36 I CB -0.272 37.700 38.000 -0.045 0.000 1.064 36 I HN 0.447 nan 8.210 nan 0.000 0.410 37 K N 0.461 120.846 120.400 -0.025 0.000 2.442 37 K HA -0.175 4.146 4.320 0.001 0.000 0.198 37 K C 1.842 178.429 176.600 -0.021 0.000 1.042 37 K CA 1.036 57.312 56.287 -0.019 0.000 0.958 37 K CB -0.120 32.372 32.500 -0.013 0.000 0.766 37 K HN 0.184 nan 8.250 nan 0.000 0.474 38 Q N 1.062 120.847 119.800 -0.024 0.000 2.408 38 Q HA 0.243 4.583 4.340 0.001 0.000 0.205 38 Q C -0.100 175.881 176.000 -0.030 0.000 0.919 38 Q CA 0.142 55.928 55.803 -0.028 0.000 0.932 38 Q CB 0.554 29.274 28.738 -0.030 0.000 1.058 38 Q HN 0.438 nan 8.270 nan 0.000 0.517 39 A N 2.559 125.364 122.820 -0.025 0.000 2.409 39 A HA 0.410 4.730 4.320 0.001 0.000 0.267 39 A C -2.130 175.440 177.584 -0.023 0.000 1.127 39 A CA -1.177 50.849 52.037 -0.019 0.000 0.795 39 A CB -0.306 18.688 19.000 -0.010 0.000 1.061 39 A HN 0.208 nan 8.150 nan 0.000 0.502 40 P HA 0.214 nan 4.420 nan 0.000 0.269 40 P C -0.371 176.903 177.300 -0.043 0.000 1.209 40 P CA 0.078 63.148 63.100 -0.049 0.000 0.776 40 P CB 0.978 32.636 31.700 -0.070 0.000 0.876 41 S N 0.004 115.672 115.700 -0.053 0.000 2.569 41 S HA 0.677 5.148 4.470 0.001 0.000 0.280 41 S C -0.366 174.183 174.600 -0.086 0.000 1.111 41 S CA -1.009 57.172 58.200 -0.031 0.000 0.887 41 S CB 1.397 64.609 63.200 0.020 0.000 1.095 41 S HN 0.639 nan 8.310 nan 0.000 0.476 42 A N 1.339 124.098 122.820 -0.102 0.000 2.567 42 A HA 0.458 4.779 4.320 0.001 0.000 0.240 42 A C 0.349 177.924 177.584 -0.016 0.000 1.053 42 A CA -0.057 51.818 52.037 -0.270 0.000 0.755 42 A CB -1.334 17.528 19.000 -0.229 0.000 0.978 42 A HN 1.531 nan 8.150 nan 0.000 0.507 43 F N 0.208 120.025 119.950 -0.222 0.000 3.105 43 F HA -0.294 4.233 4.527 0.001 0.000 0.280 43 F C 0.989 176.743 175.800 -0.076 0.000 0.894 43 F CA 1.237 59.150 58.000 -0.146 0.000 0.992 43 F CB -2.290 36.644 39.000 -0.110 0.000 1.047 43 F HN 0.930 nan 8.300 nan 0.000 0.607 44 N N -0.537 118.179 118.700 0.026 0.000 2.727 44 N HA -0.275 4.466 4.740 0.001 0.000 0.249 44 N C 1.064 176.619 175.510 0.074 0.000 1.048 44 N CA 0.888 53.953 53.050 0.026 0.000 0.714 44 N CB -0.777 37.715 38.487 0.009 0.000 0.959 44 N HN 0.596 nan 8.380 nan 0.000 0.544 45 S N -0.925 114.847 115.700 0.119 0.000 2.447 45 S HA -0.136 4.334 4.470 0.001 0.000 0.233 45 S C 0.668 175.314 174.600 0.075 0.000 1.006 45 S CA 1.026 59.300 58.200 0.125 0.000 0.957 45 S CB -0.170 63.145 63.200 0.191 0.000 0.773 45 S HN 0.545 nan 8.310 nan 0.000 0.507 46 Q N 1.074 120.907 119.800 0.055 0.000 2.443 46 Q HA -0.146 4.194 4.340 0.001 0.000 0.337 46 Q C 0.621 176.628 176.000 0.013 0.000 1.401 46 Q CA 0.742 56.560 55.803 0.025 0.000 0.943 46 Q CB -2.245 26.502 28.738 0.015 0.000 1.177 46 Q HN 0.909 nan 8.270 nan 0.000 0.394 47 T N -4.887 109.684 114.554 0.029 0.000 3.113 47 T HA 0.082 4.432 4.350 0.001 0.000 0.256 47 T C 0.848 175.516 174.700 -0.053 0.000 1.131 47 T CA 0.388 62.492 62.100 0.007 0.000 1.074 47 T CB 0.508 69.413 68.868 0.063 0.000 0.944 47 T HN 0.291 nan 8.240 nan 0.000 0.516 48 S N 1.739 117.413 115.700 -0.042 0.000 2.549 48 S HA 0.378 4.848 4.470 0.001 0.000 0.283 48 S C -0.246 174.239 174.600 -0.191 0.000 1.320 48 S CA -0.576 57.581 58.200 -0.071 0.000 1.058 48 S CB 0.020 63.201 63.200 -0.032 0.000 0.882 48 S HN 0.355 nan 8.310 nan 0.000 0.498 49 R N 1.727 122.058 120.500 -0.282 0.000 2.725 49 R HA 0.763 5.103 4.340 0.001 0.000 0.277 49 R C -1.106 175.070 176.300 -0.207 0.000 0.987 49 R CA -0.732 55.044 56.100 -0.541 0.000 0.901 49 R CB 1.639 30.969 30.300 -1.616 0.000 1.207 49 R HN 0.648 nan 8.270 nan 0.000 0.463 50 A N 1.696 124.469 122.820 -0.077 0.000 2.539 50 A HA 0.713 5.033 4.320 0.001 0.000 0.296 50 A C -1.737 175.987 177.584 0.234 0.000 1.073 50 A CA -0.605 51.503 52.037 0.118 0.000 0.700 50 A CB 1.879 20.881 19.000 0.003 0.000 1.296 50 A HN 0.436 nan 8.150 nan 0.000 0.405 51 L N 2.147 123.511 121.223 0.236 0.000 2.372 51 L HA 0.659 4.999 4.340 0.001 0.000 0.274 51 L C -1.242 175.592 176.870 -0.059 0.000 0.988 51 L CA -0.398 54.517 54.840 0.126 0.000 0.833 51 L CB 1.633 43.816 42.059 0.207 0.000 1.236 51 L HN 0.426 nan 8.230 nan 0.000 0.410 52 V N 6.503 126.362 119.914 -0.091 0.000 2.383 52 V HA 0.450 4.571 4.120 0.001 0.000 0.275 52 V C 0.100 176.047 176.094 -0.246 0.000 1.036 52 V CA -0.455 61.738 62.300 -0.179 0.000 0.889 52 V CB 1.138 32.877 31.823 -0.139 0.000 0.985 52 V HN 0.592 nan 8.190 nan 0.000 0.459 53 L N 5.396 126.431 121.223 -0.314 0.000 2.329 53 L HA 0.672 5.013 4.340 0.001 0.000 0.279 53 L C -0.765 175.915 176.870 -0.315 0.000 1.014 53 L CA -0.218 54.480 54.840 -0.235 0.000 0.814 53 L CB 1.557 43.509 42.059 -0.178 0.000 1.257 53 L HN 0.419 nan 8.230 nan 0.000 0.424 54 F N -0.093 119.894 119.950 0.062 0.000 2.618 54 F HA 0.737 5.264 4.527 0.000 0.000 0.332 54 F C 1.225 177.059 175.800 0.057 0.000 1.061 54 F CA 0.265 58.298 58.000 0.055 0.000 0.974 54 F CB 1.352 40.391 39.000 0.064 0.000 1.310 54 F HN 0.675 nan 8.300 nan 0.000 0.491 55 G N 0.808 109.780 108.800 0.287 0.000 2.684 55 G HA2 -0.436 3.524 3.960 0.001 0.000 0.342 55 G HA3 -0.436 3.524 3.960 0.001 0.000 0.342 55 G C 1.174 176.164 174.900 0.150 0.000 1.316 55 G CA 1.158 46.361 45.100 0.173 0.000 0.994 55 G HN 0.755 nan 8.290 nan 0.000 0.541 56 Q N -0.505 119.374 119.800 0.131 0.000 2.152 56 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 56 Q C 2.250 178.341 176.000 0.151 0.000 0.985 56 Q CA 2.209 58.085 55.803 0.122 0.000 0.863 56 Q CB -0.289 28.508 28.738 0.098 0.000 0.904 56 Q HN 0.719 nan 8.270 nan 0.000 0.422 57 D N -0.648 119.857 120.400 0.175 0.000 2.097 57 D HA -0.145 4.496 4.640 0.001 0.000 0.195 57 D C 1.902 178.331 176.300 0.214 0.000 0.989 57 D CA 1.394 55.524 54.000 0.217 0.000 0.827 57 D CB -0.081 40.855 40.800 0.226 0.000 0.966 57 D HN 0.199 nan 8.370 nan 0.000 0.456 58 S N 0.379 116.186 115.700 0.178 0.000 2.368 58 S HA -0.214 4.256 4.470 0.001 0.000 0.225 58 S C 1.927 176.746 174.600 0.365 0.000 1.030 58 S CA 1.435 59.764 58.200 0.215 0.000 0.999 58 S CB -0.089 63.196 63.200 0.142 0.000 0.844 58 S HN 0.224 nan 8.310 nan 0.000 0.459 59 Q N 0.030 119.997 119.800 0.278 0.000 2.050 59 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 59 Q C 1.294 177.447 176.000 0.256 0.000 0.980 59 Q CA 1.988 57.954 55.803 0.272 0.000 0.840 59 Q CB -0.284 28.550 28.738 0.161 0.000 0.898 59 Q HN 0.499 nan 8.270 nan 0.000 0.424 60 D N -0.187 120.330 120.400 0.194 0.000 2.219 60 D HA -0.119 4.522 4.640 0.001 0.000 0.205 60 D C 1.425 177.801 176.300 0.128 0.000 0.970 60 D CA 0.518 54.599 54.000 0.136 0.000 0.851 60 D CB -0.300 40.567 40.800 0.112 0.000 0.943 60 D HN 0.262 nan 8.370 nan 0.000 0.488 61 F N -0.322 119.629 119.950 0.001 0.000 2.171 61 F HA -0.153 4.375 4.527 0.000 0.000 0.300 61 F C 1.509 177.167 175.800 -0.238 0.000 1.090 61 F CA 1.377 59.269 58.000 -0.179 0.000 1.293 61 F CB -0.285 38.479 39.000 -0.393 0.000 1.013 61 F HN -0.029 nan 8.300 nan 0.000 0.486 62 W N 0.053 121.350 121.300 -0.005 0.000 2.526 62 W HA 0.049 4.710 4.660 0.001 0.000 0.294 62 W C 2.145 178.646 176.519 -0.030 0.000 1.181 62 W CA 0.545 57.842 57.345 -0.079 0.000 1.373 62 W CB -0.765 28.779 29.460 0.141 0.000 1.112 62 W HN -0.199 nan 8.180 nan 0.000 0.545 63 N N 0.569 119.409 118.700 0.233 0.000 2.457 63 N HA -0.046 4.695 4.740 0.001 0.000 0.180 63 N C 1.362 176.864 175.510 -0.012 0.000 1.050 63 N CA 1.049 54.155 53.050 0.093 0.000 0.906 63 N CB 0.090 38.592 38.487 0.025 0.000 0.968 63 N HN 0.150 nan 8.380 nan 0.000 0.445 64 K N 0.778 121.190 120.400 0.020 0.000 2.324 64 K HA 0.334 4.655 4.320 0.001 0.000 0.222 64 K C 1.828 178.436 176.600 0.014 0.000 1.107 64 K CA 0.114 56.404 56.287 0.005 0.000 0.873 64 K CB -0.242 32.255 32.500 -0.005 0.000 1.270 64 K HN -0.171 nan 8.250 nan 0.000 0.456 65 I N 1.324 121.845 120.570 -0.082 0.000 2.090 65 I HA -0.202 3.968 4.170 0.001 0.000 0.236 65 I C 2.347 178.335 176.117 -0.215 0.000 1.064 65 I CA 1.533 62.744 61.300 -0.149 0.000 1.324 65 I CB -0.509 37.363 38.000 -0.212 0.000 1.044 65 I HN 0.296 nan 8.210 nan 0.000 0.399 66 A N 0.090 122.651 122.820 -0.431 0.000 1.877 66 A HA -0.285 4.036 4.320 0.001 0.000 0.216 66 A C 2.331 179.825 177.584 -0.150 0.000 1.186 66 A CA 1.668 53.450 52.037 -0.424 0.000 0.620 66 A CB -1.165 17.451 19.000 -0.641 0.000 0.822 66 A HN 0.525 nan 8.150 nan 0.000 0.443 67 Y N 2.028 122.255 120.300 -0.122 0.000 2.070 67 Y HA -0.307 4.243 4.550 0.001 0.000 0.280 67 Y C 3.011 178.949 175.900 0.064 0.000 1.148 67 Y CA 2.514 60.642 58.100 0.047 0.000 1.125 67 Y CB -0.555 37.952 38.460 0.077 0.000 0.975 67 Y HN 0.456 nan 8.280 nan 0.000 0.492 68 S N -0.103 115.760 115.700 0.272 0.000 2.359 68 S HA -0.245 4.225 4.470 0.001 0.000 0.223 68 S C 1.848 176.439 174.600 -0.015 0.000 1.039 68 S CA 1.510 59.788 58.200 0.130 0.000 1.042 68 S CB -0.713 62.544 63.200 0.095 0.000 0.915 68 S HN 0.557 nan 8.310 nan 0.000 0.439 69 E N 1.463 121.648 120.200 -0.024 0.000 2.058 69 E HA -0.038 4.312 4.350 0.001 0.000 0.194 69 E C 2.221 178.796 176.600 -0.042 0.000 0.997 69 E CA 0.873 57.252 56.400 -0.034 0.000 0.801 69 E CB -0.537 29.145 29.700 -0.030 0.000 0.746 69 E HN 0.403 nan 8.360 nan 0.000 0.450 70 L N 0.994 122.193 121.223 -0.040 0.000 2.275 70 L HA -0.120 4.220 4.340 0.001 0.000 0.215 70 L C 2.319 179.149 176.870 -0.066 0.000 1.119 70 L CA 1.175 56.021 54.840 0.011 0.000 0.790 70 L CB -0.897 41.200 42.059 0.064 0.000 0.919 70 L HN 0.261 nan 8.230 nan 0.000 0.443 71 E N 1.290 121.326 120.200 -0.273 0.000 2.204 71 E HA -0.209 4.141 4.350 0.001 0.000 0.195 71 E C 1.224 177.566 176.600 -0.428 0.000 0.990 71 E CA 0.970 56.937 56.400 -0.721 0.000 0.821 71 E CB 0.213 29.490 29.700 -0.705 0.000 0.750 71 E HN 0.532 nan 8.360 nan 0.000 0.477 72 K N -0.184 120.086 120.400 -0.217 0.000 2.570 72 K HA 0.112 4.432 4.320 0.001 0.000 0.210 72 K C 0.839 177.392 176.600 -0.079 0.000 1.048 72 K CA 0.392 56.596 56.287 -0.138 0.000 1.167 72 K CB 1.185 33.629 32.500 -0.094 0.000 0.892 72 K HN 0.098 nan 8.250 nan 0.000 0.480 73 V N -4.564 115.310 119.914 -0.066 0.000 3.213 73 V HA 0.114 4.234 4.120 0.001 0.000 0.260 73 V C 0.164 176.266 176.094 0.012 0.000 1.663 73 V CA -0.263 62.031 62.300 -0.012 0.000 1.026 73 V CB 0.629 32.464 31.823 0.021 0.000 0.874 73 V HN 0.099 nan 8.190 nan 0.000 0.410 74 T N 3.841 118.407 114.554 0.020 0.000 2.845 74 T HA 0.587 4.937 4.350 0.001 0.000 0.288 74 T C -2.393 172.336 174.700 0.047 0.000 0.980 74 T CA -0.682 61.468 62.100 0.083 0.000 1.071 74 T CB 1.369 70.376 68.868 0.231 0.000 0.941 74 T HN 0.295 nan 8.240 nan 0.000 0.487 75 P HA 0.132 nan 4.420 nan 0.000 0.269 75 P C 0.473 177.808 177.300 0.058 0.000 1.211 75 P CA -0.189 62.934 63.100 0.038 0.000 0.781 75 P CB 0.381 32.105 31.700 0.040 0.000 0.877 76 A N 1.893 124.730 122.820 0.028 0.000 1.969 76 A HA -0.133 4.188 4.320 0.001 0.000 0.218 76 A C 1.533 179.162 177.584 0.075 0.000 1.169 76 A CA 1.307 53.368 52.037 0.039 0.000 0.635 76 A CB -0.610 18.395 19.000 0.008 0.000 0.810 76 A HN 0.525 nan 8.150 nan 0.000 0.445 77 E N -0.613 119.620 120.200 0.055 0.000 2.479 77 E HA 0.252 4.602 4.350 0.001 0.000 0.193 77 E C 1.362 177.991 176.600 0.049 0.000 1.049 77 E CA 0.752 57.180 56.400 0.047 0.000 0.870 77 E CB 0.246 29.963 29.700 0.028 0.000 0.944 77 E HN 0.594 nan 8.360 nan 0.000 0.492 78 A N -0.303 122.560 122.820 0.073 0.000 2.138 78 A HA 0.098 4.418 4.320 0.001 0.000 0.203 78 A C 1.525 179.155 177.584 0.077 0.000 1.286 78 A CA -0.365 51.709 52.037 0.061 0.000 0.929 78 A CB -0.291 18.744 19.000 0.058 0.000 0.975 78 A HN 0.165 nan 8.150 nan 0.000 0.480 79 F N 1.740 121.670 119.950 -0.034 0.000 2.408 79 F HA -0.017 4.511 4.527 0.001 0.000 0.300 79 F C 2.241 178.013 175.800 -0.045 0.000 1.090 79 F CA 0.602 58.567 58.000 -0.059 0.000 1.427 79 F CB -0.187 38.759 39.000 -0.090 0.000 1.070 79 F HN 0.270 nan 8.300 nan 0.000 0.549 80 A N 0.448 123.241 122.820 -0.045 0.000 1.873 80 A HA -0.187 4.133 4.320 0.001 0.000 0.218 80 A C 2.534 180.004 177.584 -0.190 0.000 1.193 80 A CA 2.004 53.985 52.037 -0.094 0.000 0.629 80 A CB -1.751 17.236 19.000 -0.021 0.000 0.826 80 A HN 0.456 nan 8.150 nan 0.000 0.447 81 G N -2.040 106.666 108.800 -0.156 0.000 2.484 81 G HA2 0.023 3.983 3.960 0.001 0.000 0.218 81 G HA3 0.023 3.983 3.960 0.001 0.000 0.218 81 G C 1.431 176.199 174.900 -0.221 0.000 1.130 81 G CA 1.442 46.447 45.100 -0.157 0.000 0.784 81 G HN 0.452 nan 8.290 nan 0.000 0.543 82 T N 0.537 114.895 114.554 -0.326 0.000 2.708 82 T HA -0.112 4.239 4.350 0.001 0.000 0.266 82 T C 2.216 176.671 174.700 -0.408 0.000 1.037 82 T CA 1.475 63.355 62.100 -0.366 0.000 1.146 82 T CB -0.134 68.423 68.868 -0.519 0.000 0.865 82 T HN 0.363 nan 8.240 nan 0.000 0.435 83 K N 0.944 120.984 120.400 -0.600 0.000 2.097 83 K HA -0.043 4.278 4.320 0.001 0.000 0.206 83 K C 2.452 178.967 176.600 -0.143 0.000 1.049 83 K CA 1.215 57.344 56.287 -0.262 0.000 0.933 83 K CB -0.276 32.142 32.500 -0.137 0.000 0.717 83 K HN 0.298 nan 8.250 nan 0.000 0.442 84 A N 1.179 123.888 122.820 -0.184 0.000 1.929 84 A HA -0.160 4.160 4.320 0.001 0.000 0.216 84 A C 1.979 179.419 177.584 -0.239 0.000 1.176 84 A CA 1.690 53.627 52.037 -0.166 0.000 0.628 84 A CB -0.378 18.533 19.000 -0.147 0.000 0.816 84 A HN 0.310 nan 8.150 nan 0.000 0.444 85 K N 0.143 120.381 120.400 -0.270 0.000 2.057 85 K HA -0.038 4.282 4.320 0.001 0.000 0.207 85 K C 1.699 177.911 176.600 -0.647 0.000 1.049 85 K CA 1.498 57.526 56.287 -0.431 0.000 0.931 85 K CB -0.468 31.896 32.500 -0.226 0.000 0.714 85 K HN 0.457 nan 8.250 nan 0.000 0.440 86 L N 0.271 121.347 121.223 -0.245 0.000 2.141 86 L HA -0.116 4.224 4.340 0.001 0.000 0.209 86 L C 2.321 179.117 176.870 -0.124 0.000 1.094 86 L CA 1.015 55.843 54.840 -0.020 0.000 0.763 86 L CB -0.414 41.749 42.059 0.173 0.000 0.908 86 L HN 0.235 nan 8.230 nan 0.000 0.437 87 E N 0.570 120.672 120.200 -0.163 0.000 2.031 87 E HA -0.191 4.159 4.350 0.001 0.000 0.193 87 E C 2.372 178.853 176.600 -0.199 0.000 0.994 87 E CA 1.720 58.043 56.400 -0.128 0.000 0.800 87 E CB -0.125 29.507 29.700 -0.113 0.000 0.752 87 E HN 0.472 nan 8.360 nan 0.000 0.447 88 S N -0.207 115.295 115.700 -0.330 0.000 2.370 88 S HA -0.200 4.270 4.470 0.001 0.000 0.226 88 S C 1.961 176.398 174.600 -0.271 0.000 1.033 88 S CA 1.335 59.347 58.200 -0.313 0.000 1.011 88 S CB -0.794 62.170 63.200 -0.394 0.000 0.852 88 S HN 0.193 nan 8.310 nan 0.000 0.457 89 F N 2.823 122.562 119.950 -0.352 0.000 2.102 89 F HA 0.185 4.713 4.527 0.001 0.000 0.298 89 F C 2.953 178.423 175.800 -0.551 0.000 1.105 89 F CA 0.052 57.666 58.000 -0.643 0.000 1.239 89 F CB -1.446 36.687 39.000 -1.446 0.000 0.991 89 F HN 0.335 nan 8.300 nan 0.000 0.474 90 A N 0.013 122.690 122.820 -0.238 0.000 2.070 90 A HA 0.072 4.392 4.320 0.001 0.000 0.220 90 A C 2.306 179.889 177.584 -0.001 0.000 1.159 90 A CA 1.213 53.251 52.037 0.001 0.000 0.656 90 A CB -1.192 17.883 19.000 0.125 0.000 0.800 90 A HN 0.275 nan 8.150 nan 0.000 0.453 91 A N -0.226 122.566 122.820 -0.047 0.000 2.225 91 A HA 0.322 4.643 4.320 0.001 0.000 0.215 91 A C 1.508 179.075 177.584 -0.028 0.000 1.164 91 A CA 1.048 53.066 52.037 -0.031 0.000 0.710 91 A CB -0.992 17.981 19.000 -0.045 0.000 0.780 91 A HN 0.665 nan 8.150 nan 0.000 0.473 92 G N -1.961 106.811 108.800 -0.046 0.000 2.516 92 G HA2 0.313 4.274 3.960 0.001 0.000 0.276 92 G HA3 0.313 4.274 3.960 0.001 0.000 0.276 92 G C 0.779 175.611 174.900 -0.113 0.000 1.390 92 G CA 0.356 45.405 45.100 -0.085 0.000 1.050 92 G HN 0.360 nan 8.290 nan 0.000 0.519 93 V N -0.780 118.996 119.914 -0.230 0.000 3.650 93 V HA 0.537 4.657 4.120 0.001 0.000 0.271 93 V C 1.067 176.988 176.094 -0.290 0.000 1.281 93 V CA 1.579 63.779 62.300 -0.167 0.000 1.120 93 V CB -0.316 31.474 31.823 -0.056 0.000 0.856 93 V HN 1.231 nan 8.190 nan 0.000 0.443 94 G N -1.244 107.110 108.800 -0.744 0.000 2.342 94 G HA2 0.480 4.440 3.960 0.001 0.000 0.297 94 G HA3 0.480 4.440 3.960 0.001 0.000 0.297 94 G C -1.180 173.362 174.900 -0.597 0.000 1.313 94 G CA 0.084 44.719 45.100 -0.774 0.000 0.830 94 G HN 0.029 nan 8.290 nan 0.000 0.506 95 T N 0.259 114.747 114.554 -0.111 0.000 2.993 95 T HA 0.583 4.934 4.350 0.001 0.000 0.312 95 T C -0.708 174.039 174.700 0.078 0.000 1.115 95 T CA -0.285 61.905 62.100 0.150 0.000 1.027 95 T CB 1.451 70.402 68.868 0.138 0.000 1.116 95 T HN 0.527 nan 8.240 nan 0.000 0.464 96 I N 3.087 123.690 120.570 0.054 0.000 2.378 96 I HA 0.426 4.596 4.170 0.001 0.000 0.291 96 I C -1.091 174.887 176.117 -0.231 0.000 0.992 96 I CA -0.954 60.275 61.300 -0.117 0.000 1.154 96 I CB 1.411 39.313 38.000 -0.164 0.000 1.315 96 I HN 0.260 nan 8.210 nan 0.000 0.448 97 L N 7.368 128.429 121.223 -0.270 0.000 2.280 97 L HA 0.422 4.762 4.340 0.001 0.000 0.287 97 L C -0.604 176.007 176.870 -0.432 0.000 1.023 97 L CA -0.344 54.239 54.840 -0.428 0.000 0.819 97 L CB 1.171 43.008 42.059 -0.370 0.000 1.212 97 L HN 0.368 nan 8.230 nan 0.000 0.420 98 L N 4.774 125.682 121.223 -0.524 0.000 2.296 98 L HA 0.594 4.934 4.340 0.001 0.000 0.286 98 L C -0.553 175.994 176.870 -0.538 0.000 1.023 98 L CA 0.151 54.798 54.840 -0.323 0.000 0.812 98 L CB 0.771 42.809 42.059 -0.035 0.000 1.223 98 L HN 0.271 nan 8.230 nan 0.000 0.421 99 F N 1.401 121.310 119.950 -0.069 0.000 2.618 99 F HA 0.633 5.160 4.527 0.001 0.000 0.332 99 F C 0.231 175.940 175.800 -0.152 0.000 1.061 99 F CA -0.870 57.074 58.000 -0.094 0.000 0.974 99 F CB 1.610 40.563 39.000 -0.078 0.000 1.310 99 F HN 0.229 nan 8.300 nan 0.000 0.491 100 E N 0.921 121.175 120.200 0.090 0.000 2.244 100 E HA 0.093 4.444 4.350 0.001 0.000 0.260 100 E C -1.573 175.025 176.600 -0.004 0.000 0.884 100 E CA -0.576 55.833 56.400 0.014 0.000 0.777 100 E CB 2.006 31.738 29.700 0.052 0.000 1.197 100 E HN 0.495 nan 8.360 nan 0.000 0.416 101 D N 3.012 123.351 120.400 -0.102 0.000 2.349 101 D HA -0.036 4.605 4.640 0.001 0.000 0.266 101 D C 0.708 177.035 176.300 0.045 0.000 1.293 101 D CA 0.211 54.182 54.000 -0.047 0.000 0.926 101 D CB 0.739 41.483 40.800 -0.093 0.000 1.090 101 D HN 0.184 nan 8.370 nan 0.000 0.502 102 Q N 2.851 122.702 119.800 0.086 0.000 2.369 102 Q HA -0.057 4.283 4.340 0.001 0.000 0.206 102 Q C 1.738 177.773 176.000 0.057 0.000 0.963 102 Q CA 0.552 56.400 55.803 0.076 0.000 0.894 102 Q CB -0.105 28.684 28.738 0.085 0.000 0.965 102 Q HN 0.636 nan 8.270 nan 0.000 0.475 103 A N 0.178 123.038 122.820 0.067 0.000 1.969 103 A HA -0.076 4.245 4.320 0.001 0.000 0.218 103 A C 2.337 179.932 177.584 0.018 0.000 1.169 103 A CA 1.149 53.213 52.037 0.045 0.000 0.635 103 A CB -0.307 18.731 19.000 0.063 0.000 0.810 103 A HN 0.198 nan 8.150 nan 0.000 0.445 104 V N 0.222 120.150 119.914 0.024 0.000 2.346 104 V HA -0.191 3.929 4.120 0.001 0.000 0.244 104 V C 2.745 178.821 176.094 -0.029 0.000 1.037 104 V CA 1.780 64.082 62.300 0.004 0.000 1.029 104 V CB -0.755 31.082 31.823 0.024 0.000 0.663 104 V HN 0.573 nan 8.190 nan 0.000 0.454 105 V N -0.581 119.335 119.914 0.004 0.000 2.407 105 V HA -0.242 3.879 4.120 0.001 0.000 0.248 105 V C 2.428 178.479 176.094 -0.071 0.000 1.055 105 V CA 1.926 64.224 62.300 -0.002 0.000 1.049 105 V CB -0.931 30.945 31.823 0.088 0.000 0.662 105 V HN 0.416 nan 8.190 nan 0.000 0.455 106 R N 0.422 120.899 120.500 -0.037 0.000 2.075 106 R HA -0.067 4.273 4.340 0.001 0.000 0.232 106 R C 2.450 178.685 176.300 -0.108 0.000 1.126 106 R CA 1.574 57.645 56.100 -0.047 0.000 0.963 106 R CB -0.633 29.657 30.300 -0.016 0.000 0.858 106 R HN 0.607 nan 8.270 nan 0.000 0.435 107 N N 0.963 119.594 118.700 -0.114 0.000 2.149 107 N HA -0.139 4.602 4.740 0.001 0.000 0.188 107 N C 1.957 177.310 175.510 -0.261 0.000 1.019 107 N CA 1.083 54.042 53.050 -0.151 0.000 0.857 107 N CB -0.048 38.378 38.487 -0.101 0.000 0.997 107 N HN 0.193 nan 8.380 nan 0.000 0.426 108 L N 1.479 122.489 121.223 -0.355 0.000 2.005 108 L HA -0.150 4.190 4.340 0.001 0.000 0.207 108 L C 2.204 178.651 176.870 -0.705 0.000 1.072 108 L CA 1.242 55.691 54.840 -0.652 0.000 0.744 108 L CB -0.463 40.834 42.059 -1.271 0.000 0.895 108 L HN 0.133 nan 8.230 nan 0.000 0.433 109 E N -0.257 119.628 120.200 -0.525 0.000 2.097 109 E HA -0.233 4.117 4.350 0.001 0.000 0.196 109 E C 2.131 178.724 176.600 -0.012 0.000 1.000 109 E CA 1.250 57.642 56.400 -0.013 0.000 0.804 109 E CB -0.031 29.717 29.700 0.081 0.000 0.740 109 E HN 0.454 nan 8.360 nan 0.000 0.454 110 E N 0.650 120.778 120.200 -0.120 0.000 2.046 110 E HA -0.097 4.253 4.350 0.001 0.000 0.190 110 E C 1.669 178.144 176.600 -0.209 0.000 0.982 110 E CA 0.905 57.231 56.400 -0.123 0.000 0.800 110 E CB -0.292 29.335 29.700 -0.122 0.000 0.756 110 E HN 0.236 nan 8.360 nan 0.000 0.449 111 N N -0.368 118.091 118.700 -0.402 0.000 2.457 111 N HA -0.033 4.707 4.740 0.001 0.000 0.180 111 N C -0.268 174.686 175.510 -0.927 0.000 1.050 111 N CA 0.462 53.086 53.050 -0.709 0.000 0.906 111 N CB 0.167 38.056 38.487 -0.997 0.000 0.968 111 N HN 0.006 nan 8.380 nan 0.000 0.445 112 F N -0.235 119.730 119.950 0.025 0.000 2.584 112 F HA 0.354 4.882 4.527 0.001 0.000 0.328 112 F C -1.775 174.125 175.800 0.168 0.000 1.407 112 F CA -2.462 55.608 58.000 0.117 0.000 1.145 112 F CB 1.281 40.457 39.000 0.294 0.000 1.440 112 F HN -0.122 nan 8.300 nan 0.000 0.580 113 P HA -0.215 nan 4.420 nan 0.000 0.220 113 P C 1.872 179.201 177.300 0.049 0.000 1.144 113 P CA 1.170 64.329 63.100 0.099 0.000 0.800 113 P CB 0.676 32.392 31.700 0.027 0.000 0.772 114 L N -1.842 119.341 121.223 -0.068 0.000 2.275 114 L HA -0.095 4.245 4.340 0.001 0.000 0.215 114 L C 1.431 178.147 176.870 -0.257 0.000 1.119 114 L CA 1.410 56.099 54.840 -0.251 0.000 0.790 114 L CB -0.353 41.419 42.059 -0.478 0.000 0.919 114 L HN -0.099 nan 8.230 nan 0.000 0.443 115 Y N -1.981 118.407 120.300 0.147 0.000 2.557 115 Y HA 0.402 4.952 4.550 0.001 0.000 0.247 115 Y C 1.901 177.759 175.900 -0.071 0.000 1.164 115 Y CA -0.377 57.687 58.100 -0.061 0.000 1.218 115 Y CB -0.849 37.461 38.460 -0.249 0.000 1.210 115 Y HN 0.093 nan 8.280 nan 0.000 0.529 116 A N 1.387 124.377 122.820 0.283 0.000 1.900 116 A HA -0.363 3.958 4.320 0.001 0.000 0.225 116 A C 1.838 179.543 177.584 0.202 0.000 1.414 116 A CA 2.739 54.955 52.037 0.299 0.000 0.702 116 A CB -0.762 18.327 19.000 0.149 0.000 0.845 116 A HN 0.629 nan 8.150 nan 0.000 0.478 117 E N -0.604 119.619 120.200 0.039 0.000 2.494 117 E HA 0.048 4.399 4.350 0.001 0.000 0.193 117 E C 0.721 177.205 176.600 -0.193 0.000 1.074 117 E CA 0.282 56.661 56.400 -0.035 0.000 0.867 117 E CB -0.096 29.578 29.700 -0.043 0.000 0.924 117 E HN 0.605 nan 8.360 nan 0.000 0.502 118 N N 0.154 118.618 118.700 -0.394 0.000 2.414 118 N HA 0.046 4.787 4.740 0.001 0.000 0.177 118 N C 1.108 176.074 175.510 -0.906 0.000 1.062 118 N CA 0.313 52.786 53.050 -0.961 0.000 0.890 118 N CB 0.002 37.499 38.487 -1.649 0.000 1.070 118 N HN 0.113 nan 8.380 nan 0.000 0.454 119 F N 2.095 121.941 119.950 -0.173 0.000 2.126 119 F HA -0.164 4.363 4.527 0.001 0.000 0.299 119 F C 2.727 178.594 175.800 0.113 0.000 1.096 119 F CA 1.158 59.264 58.000 0.176 0.000 1.255 119 F CB -0.540 38.591 39.000 0.217 0.000 0.997 119 F HN 0.019 nan 8.300 nan 0.000 0.479 120 Q N 0.333 120.247 119.800 0.191 0.000 2.050 120 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 120 Q C -0.587 175.462 176.000 0.081 0.000 0.980 120 Q CA 1.903 57.782 55.803 0.126 0.000 0.840 120 Q CB -1.555 27.227 28.738 0.073 0.000 0.898 120 Q HN 0.132 nan 8.270 nan 0.000 0.424 121 P HA -0.134 nan 4.420 nan 0.000 0.217 121 P C 0.515 177.875 177.300 0.100 0.000 1.150 121 P CA 1.188 64.266 63.100 -0.036 0.000 0.832 121 P CB -0.248 31.339 31.700 -0.188 0.000 0.787 122 W N -0.283 121.060 121.300 0.072 0.000 2.425 122 W HA 0.041 4.701 4.660 0.000 0.000 0.277 122 W C 2.608 179.191 176.519 0.106 0.000 1.231 122 W CA 0.838 58.226 57.345 0.072 0.000 1.248 122 W CB -1.745 27.760 29.460 0.074 0.000 1.117 122 W HN 0.033 nan 8.180 nan 0.000 0.568 123 S N 0.336 116.242 115.700 0.343 0.000 2.345 123 S HA -0.164 4.306 4.470 0.001 0.000 0.220 123 S C 1.780 176.507 174.600 0.211 0.000 1.031 123 S CA 1.509 59.860 58.200 0.252 0.000 0.996 123 S CB -0.181 63.143 63.200 0.208 0.000 0.882 123 S HN 0.090 nan 8.310 nan 0.000 0.445 124 E N 1.145 121.454 120.200 0.182 0.000 2.118 124 E HA -0.185 4.165 4.350 0.001 0.000 0.195 124 E C 2.276 178.999 176.600 0.205 0.000 0.992 124 E CA 1.251 57.758 56.400 0.179 0.000 0.804 124 E CB -0.536 29.237 29.700 0.121 0.000 0.741 124 E HN 0.709 nan 8.360 nan 0.000 0.458 125 Q N 0.313 120.227 119.800 0.189 0.000 2.084 125 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 125 Q C 2.211 178.289 176.000 0.130 0.000 0.978 125 Q CA 1.480 57.379 55.803 0.160 0.000 0.844 125 Q CB -0.214 28.636 28.738 0.187 0.000 0.898 125 Q HN 0.260 nan 8.270 nan 0.000 0.426 126 A N 0.932 123.840 122.820 0.145 0.000 1.933 126 A HA -0.239 4.082 4.320 0.001 0.000 0.218 126 A C 1.951 179.584 177.584 0.083 0.000 1.175 126 A CA 1.595 53.691 52.037 0.099 0.000 0.628 126 A CB -0.853 18.214 19.000 0.110 0.000 0.814 126 A HN 0.517 nan 8.150 nan 0.000 0.444 127 H N -0.208 118.901 119.070 0.066 0.000 2.353 127 H HA -0.101 4.455 4.556 0.000 0.000 0.300 127 H C 2.170 177.535 175.328 0.062 0.000 1.090 127 H CA 1.779 57.855 56.048 0.047 0.000 1.327 127 H CB -0.402 29.386 29.762 0.044 0.000 1.383 127 H HN 0.389 nan 8.280 nan 0.000 0.508 128 G N 1.190 109.923 108.800 -0.110 0.000 2.408 128 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 128 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 128 G C 2.009 176.888 174.900 -0.035 0.000 1.150 128 G CA 0.702 45.741 45.100 -0.101 0.000 0.776 128 G HN 0.413 nan 8.290 nan 0.000 0.542 129 I N 1.266 121.841 120.570 0.009 0.000 2.179 129 I HA -0.208 3.962 4.170 0.001 0.000 0.242 129 I C 3.269 179.416 176.117 0.051 0.000 1.088 129 I CA 1.090 62.428 61.300 0.064 0.000 1.357 129 I CB -0.196 37.830 38.000 0.043 0.000 1.051 129 I HN 0.263 nan 8.210 nan 0.000 0.409 130 A N 0.601 123.401 122.820 -0.033 0.000 1.930 130 A HA -0.193 4.127 4.320 0.001 0.000 0.217 130 A C 2.220 179.768 177.584 -0.061 0.000 1.175 130 A CA 1.259 53.265 52.037 -0.051 0.000 0.627 130 A CB -0.712 18.243 19.000 -0.075 0.000 0.815 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 L N -1.591 119.546 121.223 -0.144 0.000 2.012 131 L HA -0.173 4.167 4.340 0.001 0.000 0.210 131 L C 2.246 179.210 176.870 0.156 0.000 1.073 131 L CA 2.351 57.129 54.840 -0.104 0.000 0.748 131 L CB -1.015 40.916 42.059 -0.214 0.000 0.891 131 L HN 0.478 nan 8.230 nan 0.000 0.431 132 Y N 0.267 120.627 120.300 0.099 0.000 2.242 132 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 132 Y C 2.406 178.411 175.900 0.175 0.000 1.137 132 Y CA 1.062 59.295 58.100 0.222 0.000 1.181 132 Y CB -0.776 37.776 38.460 0.154 0.000 0.989 132 Y HN 0.294 nan 8.280 nan 0.000 0.527 133 A N 0.367 123.242 122.820 0.093 0.000 1.877 133 A HA -0.187 4.134 4.320 0.001 0.000 0.216 133 A C 2.327 179.899 177.584 -0.021 0.000 1.186 133 A CA 2.088 54.115 52.037 -0.018 0.000 0.620 133 A CB -1.148 17.851 19.000 -0.002 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.443 134 I N -2.342 118.225 120.570 -0.004 0.000 2.226 134 I HA -0.270 3.901 4.170 0.001 0.000 0.245 134 I C 2.475 178.612 176.117 0.034 0.000 1.100 134 I CA 1.138 62.415 61.300 -0.039 0.000 1.374 134 I CB -0.346 37.591 38.000 -0.105 0.000 1.057 134 I HN 0.564 nan 8.210 nan 0.000 0.413 135 W N 1.007 122.250 121.300 -0.095 0.000 2.363 135 W HA -0.174 4.486 4.660 0.000 0.000 0.296 135 W C 2.257 178.697 176.519 -0.131 0.000 1.212 135 W CA 1.137 58.437 57.345 -0.075 0.000 1.260 135 W CB -0.445 29.028 29.460 0.020 0.000 1.131 135 W HN 0.087 nan 8.180 nan 0.000 0.530 136 L N 0.302 121.521 121.223 -0.007 0.000 2.072 136 L HA -0.043 4.297 4.340 0.001 0.000 0.205 136 L C 2.675 179.518 176.870 -0.045 0.000 1.079 136 L CA 2.178 56.934 54.840 -0.141 0.000 0.752 136 L CB -1.783 40.106 42.059 -0.283 0.000 0.906 136 L HN -0.066 nan 8.230 nan 0.000 0.436 137 A N -0.710 122.094 122.820 -0.026 0.000 1.865 137 A HA -0.199 4.121 4.320 0.001 0.000 0.217 137 A C 2.217 179.800 177.584 -0.003 0.000 1.191 137 A CA 1.790 53.817 52.037 -0.017 0.000 0.623 137 A CB -0.824 18.158 19.000 -0.030 0.000 0.826 137 A HN 0.314 nan 8.150 nan 0.000 0.444 138 L N -0.427 120.800 121.223 0.007 0.000 2.093 138 L HA -0.081 4.259 4.340 0.001 0.000 0.208 138 L C 2.975 179.880 176.870 0.059 0.000 1.085 138 L CA 1.702 56.557 54.840 0.026 0.000 0.755 138 L CB -0.789 41.279 42.059 0.015 0.000 0.904 138 L HN 0.399 nan 8.230 nan 0.000 0.435 139 A N -0.718 122.144 122.820 0.069 0.000 1.908 139 A HA -0.276 4.044 4.320 0.001 0.000 0.218 139 A C 2.339 179.933 177.584 0.015 0.000 1.181 139 A CA 1.847 53.912 52.037 0.047 0.000 0.627 139 A CB -0.604 18.397 19.000 0.001 0.000 0.818 139 A HN 0.509 nan 8.150 nan 0.000 0.445 140 E N -0.691 119.510 120.200 0.002 0.000 2.268 140 E HA -0.175 4.175 4.350 0.001 0.000 0.195 140 E C 1.052 177.660 176.600 0.013 0.000 0.995 140 E CA 0.877 57.278 56.400 0.000 0.000 0.836 140 E CB -0.008 29.692 29.700 -0.001 0.000 0.763 140 E HN 0.526 nan 8.360 nan 0.000 0.491 141 Q N 0.439 120.254 119.800 0.024 0.000 2.247 141 Q HA 0.069 4.409 4.340 0.001 0.000 0.205 141 Q C -0.516 175.511 176.000 0.044 0.000 0.896 141 Q CA 0.136 55.958 55.803 0.033 0.000 0.950 141 Q CB 0.009 28.770 28.738 0.038 0.000 1.054 141 Q HN 0.344 nan 8.270 nan 0.000 0.482 142 N N 0.390 119.114 118.700 0.041 0.000 2.740 142 N HA -0.192 4.548 4.740 0.001 0.000 0.248 142 N C -1.037 174.514 175.510 0.070 0.000 1.062 142 N CA 0.406 53.484 53.050 0.047 0.000 0.704 142 N CB -1.300 37.210 38.487 0.039 0.000 0.968 142 N HN 0.299 nan 8.380 nan 0.000 0.547 143 I N 0.069 120.691 120.570 0.087 0.000 2.410 143 I HA 0.463 4.633 4.170 0.001 0.000 0.286 143 I C 1.224 177.425 176.117 0.140 0.000 1.009 143 I CA -0.833 60.542 61.300 0.125 0.000 1.111 143 I CB 1.583 39.673 38.000 0.150 0.000 1.262 143 I HN 0.200 nan 8.210 nan 0.000 0.443 147 V N 1.787 121.503 119.914 -0.330 0.000 2.448 147 V HA 0.724 4.844 4.120 0.001 0.000 0.295 147 V C -0.839 175.139 176.094 -0.194 0.000 1.025 147 V CA -0.552 61.557 62.300 -0.319 0.000 0.859 147 V CB 1.402 33.043 31.823 -0.304 0.000 0.988 147 V HN 0.843 nan 8.190 nan 0.000 0.431 148 Q N 1.839 121.462 119.800 -0.295 0.000 2.399 148 Q HA 0.583 4.923 4.340 0.001 0.000 0.276 148 Q C -1.229 174.427 176.000 -0.573 0.000 1.098 148 Q CA -0.669 54.959 55.803 -0.292 0.000 0.827 148 Q CB 2.463 31.098 28.738 -0.172 0.000 1.386 148 Q HN 0.864 nan 8.270 nan 0.000 0.443 149 H N 0.785 119.686 119.070 -0.282 0.000 2.569 149 H HA 0.273 4.829 4.556 0.001 0.000 0.247 149 H C -0.721 174.447 175.328 -0.267 0.000 1.346 149 H CA -0.037 55.893 56.048 -0.197 0.000 1.502 149 H CB 0.181 29.871 29.762 -0.121 0.000 1.512 149 H HN 0.456 nan 8.280 nan 0.000 0.502 150 Y N 0.551 120.920 120.300 0.114 0.000 2.571 150 Y HA 0.092 4.642 4.550 0.001 0.000 0.275 150 Y C 0.618 176.564 175.900 0.077 0.000 1.179 150 Y CA -0.775 57.384 58.100 0.099 0.000 1.242 150 Y CB -0.042 38.459 38.460 0.068 0.000 1.126 150 Y HN 0.527 nan 8.280 nan 0.000 0.524 151 N N 1.026 119.823 118.700 0.161 0.000 2.487 151 N HA 0.204 4.944 4.740 0.001 0.000 0.292 151 N C -2.280 173.294 175.510 0.107 0.000 1.108 151 N CA -1.508 51.618 53.050 0.126 0.000 0.956 151 N CB 1.578 40.114 38.487 0.082 0.000 1.176 151 N HN 0.006 nan 8.380 nan 0.000 0.484 152 P HA 0.211 nan 4.420 nan 0.000 0.253 152 P C 1.053 178.413 177.300 0.100 0.000 1.459 152 P CA -0.111 63.047 63.100 0.097 0.000 0.908 152 P CB 0.350 32.098 31.700 0.080 0.000 1.470 153 L N 0.372 121.661 121.223 0.110 0.000 2.017 153 L HA -0.114 4.226 4.340 0.001 0.000 0.208 153 L C 2.332 179.250 176.870 0.081 0.000 1.073 153 L CA 1.666 56.562 54.840 0.094 0.000 0.745 153 L CB -0.816 41.310 42.059 0.111 0.000 0.894 153 L HN -0.021 nan 8.230 nan 0.000 0.432 154 V N -4.668 115.306 119.914 0.100 0.000 3.623 154 V HA -0.012 4.109 4.120 0.001 0.000 0.271 154 V C 1.528 177.708 176.094 0.144 0.000 1.248 154 V CA 0.547 62.898 62.300 0.085 0.000 1.156 154 V CB -0.384 31.468 31.823 0.047 0.000 0.870 154 V HN 0.216 nan 8.190 nan 0.000 0.453 155 D N 2.581 123.069 120.400 0.147 0.000 2.137 155 D HA -0.211 4.429 4.640 0.001 0.000 0.189 155 D C 2.334 178.719 176.300 0.143 0.000 0.998 155 D CA 2.538 56.641 54.000 0.170 0.000 0.839 155 D CB -0.539 40.346 40.800 0.142 0.000 0.962 155 D HN 0.554 nan 8.370 nan 0.000 0.446 156 A N 0.565 123.442 122.820 0.095 0.000 1.859 156 A HA -0.315 4.005 4.320 0.001 0.000 0.217 156 A C 2.141 179.758 177.584 0.056 0.000 1.198 156 A CA 2.250 54.325 52.037 0.063 0.000 0.629 156 A CB -0.922 18.103 19.000 0.041 0.000 0.830 156 A HN 0.295 nan 8.150 nan 0.000 0.446 157 Q N -0.747 119.085 119.800 0.054 0.000 2.061 157 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 157 Q C 2.233 178.271 176.000 0.063 0.000 0.984 157 Q CA 1.809 57.634 55.803 0.036 0.000 0.846 157 Q CB -0.438 28.314 28.738 0.023 0.000 0.902 157 Q HN 0.507 nan 8.270 nan 0.000 0.421 158 V N 0.941 120.951 119.914 0.159 0.000 2.332 158 V HA -0.321 3.799 4.120 0.001 0.000 0.248 158 V C 2.270 178.488 176.094 0.208 0.000 1.055 158 V CA 1.955 64.415 62.300 0.267 0.000 1.038 158 V CB -1.007 31.056 31.823 0.399 0.000 0.651 158 V HN 0.421 nan 8.190 nan 0.000 0.450 159 A N -0.459 122.443 122.820 0.136 0.000 1.873 159 A HA -0.205 4.115 4.320 0.001 0.000 0.215 159 A C 2.124 179.699 177.584 -0.015 0.000 1.186 159 A CA 1.839 53.901 52.037 0.042 0.000 0.616 159 A CB -0.512 18.502 19.000 0.024 0.000 0.823 159 A HN 0.496 nan 8.150 nan 0.000 0.442 160 E N -0.339 119.848 120.200 -0.022 0.000 2.204 160 E HA -0.085 4.265 4.350 0.001 0.000 0.194 160 E C 1.986 178.521 176.600 -0.108 0.000 0.989 160 E CA 0.719 57.086 56.400 -0.056 0.000 0.824 160 E CB -0.059 29.616 29.700 -0.042 0.000 0.756 160 E HN 0.401 nan 8.360 nan 0.000 0.477 161 K N -0.411 119.889 120.400 -0.168 0.000 2.103 161 K HA -0.072 4.248 4.320 0.001 0.000 0.204 161 K C 0.354 176.643 176.600 -0.518 0.000 1.052 161 K CA 1.021 57.076 56.287 -0.388 0.000 0.945 161 K CB 0.057 32.220 32.500 -0.561 0.000 0.722 161 K HN 0.238 nan 8.250 nan 0.000 0.443 162 Y N 2.013 122.290 120.300 -0.038 0.000 2.696 162 Y HA 0.117 4.667 4.550 0.000 0.000 0.260 162 Y C -0.424 175.394 175.900 -0.136 0.000 1.165 162 Y CA -0.984 57.073 58.100 -0.072 0.000 1.189 162 Y CB -0.236 38.184 38.460 -0.066 0.000 1.180 162 Y HN 0.212 nan 8.280 nan 0.000 0.538 163 D N 0.376 120.750 120.400 -0.045 0.000 2.829 163 D HA -0.261 4.379 4.640 0.001 0.000 0.219 163 D C -0.591 175.591 176.300 -0.197 0.000 1.239 163 D CA 0.558 54.497 54.000 -0.102 0.000 0.685 163 D CB -1.022 39.728 40.800 -0.083 0.000 0.950 163 D HN 0.386 nan 8.370 nan 0.000 0.398 164 L N -0.466 120.598 121.223 -0.266 0.000 2.399 164 L HA 0.403 4.744 4.340 0.001 0.000 0.266 164 L C -1.570 174.976 176.870 -0.540 0.000 1.114 164 L CA -2.086 52.415 54.840 -0.565 0.000 0.804 164 L CB 0.359 42.035 42.059 -0.638 0.000 1.146 164 L HN -0.123 nan 8.230 nan 0.000 0.451 165 P HA -0.029 nan 4.420 nan 0.000 0.267 165 P C 0.691 177.840 177.300 -0.251 0.000 1.209 165 P CA 0.145 62.972 63.100 -0.455 0.000 0.763 165 P CB 0.762 32.176 31.700 -0.476 0.000 0.816 166 T N 2.105 116.594 114.554 -0.109 0.000 2.918 166 T HA -0.191 4.160 4.350 0.001 0.000 0.271 166 T C 1.276 176.014 174.700 0.063 0.000 1.104 166 T CA 1.945 64.032 62.100 -0.020 0.000 1.114 166 T CB -0.842 68.021 68.868 -0.008 0.000 0.855 166 T HN 0.400 nan 8.240 nan 0.000 0.518 167 N N -0.801 117.963 118.700 0.106 0.000 2.512 167 N HA 0.017 4.758 4.740 0.001 0.000 0.183 167 N C -0.620 175.072 175.510 0.304 0.000 1.073 167 N CA 0.071 53.230 53.050 0.182 0.000 0.911 167 N CB 0.093 38.685 38.487 0.175 0.000 0.964 167 N HN 0.403 nan 8.380 nan 0.000 0.447 168 W N 2.992 124.266 121.300 -0.045 0.000 2.659 168 W HA 0.216 4.877 4.660 0.000 0.000 0.342 168 W C 0.851 177.442 176.519 0.119 0.000 1.287 168 W CA -0.734 56.580 57.345 -0.051 0.000 1.460 168 W CB -0.395 28.829 29.460 -0.394 0.000 1.503 168 W HN -0.101 nan 8.180 nan 0.000 0.483 172 A N 1.244 123.876 122.820 -0.312 0.000 2.599 172 A HA 0.685 5.005 4.320 0.001 0.000 0.294 172 A C -1.858 175.521 177.584 -0.341 0.000 1.055 172 A CA -0.648 51.159 52.037 -0.383 0.000 0.683 172 A CB 1.606 20.429 19.000 -0.294 0.000 1.278 172 A HN -0.028 nan 8.150 nan 0.000 0.412 173 Q N 0.332 119.954 119.800 -0.297 0.000 2.331 173 Q HA 0.737 5.078 4.340 0.001 0.000 0.267 173 Q C -1.114 174.850 176.000 -0.061 0.000 1.006 173 Q CA 0.031 55.721 55.803 -0.189 0.000 0.818 173 Q CB 2.056 30.763 28.738 -0.052 0.000 1.276 173 Q HN 0.567 nan 8.270 nan 0.000 0.450 174 I N 4.173 124.717 120.570 -0.045 0.000 2.420 174 I HA 0.363 4.533 4.170 0.001 0.000 0.282 174 I C -2.312 173.917 176.117 0.187 0.000 1.019 174 I CA -2.173 59.116 61.300 -0.018 0.000 1.130 174 I CB 1.767 39.671 38.000 -0.160 0.000 1.262 174 I HN 0.359 nan 8.210 nan 0.000 0.454 175 P HA 0.241 nan 4.420 nan 0.000 0.287 175 P C -1.075 176.310 177.300 0.142 0.000 1.307 175 P CA -0.128 63.075 63.100 0.172 0.000 0.777 175 P CB 0.461 32.111 31.700 -0.083 0.000 0.883 176 F N 1.606 121.557 119.950 0.003 0.000 2.556 176 F HA 0.960 5.488 4.527 0.001 0.000 0.327 176 F C 0.202 176.026 175.800 0.040 0.000 1.059 176 F CA -1.023 56.975 58.000 -0.003 0.000 0.953 176 F CB 1.481 40.468 39.000 -0.022 0.000 1.227 176 F HN 0.597 nan 8.300 nan 0.000 0.478 177 G N 0.098 108.981 108.800 0.138 0.000 2.335 177 G HA2 0.444 4.404 3.960 0.001 0.000 0.291 177 G HA3 0.444 4.404 3.960 0.001 0.000 0.291 177 G C -1.589 173.374 174.900 0.105 0.000 1.261 177 G CA -0.403 44.729 45.100 0.053 0.000 0.871 177 G HN 1.139 nan 8.290 nan 0.000 0.491 178 S N -0.681 115.061 115.700 0.069 0.000 2.580 178 S HA 0.612 5.082 4.470 0.001 0.000 0.274 178 S C 0.251 174.887 174.600 0.059 0.000 1.329 178 S CA -0.515 57.726 58.200 0.067 0.000 1.036 178 S CB 0.963 64.194 63.200 0.051 0.000 0.919 178 S HN 0.634 nan 8.310 nan 0.000 0.515 179 I N 2.591 123.196 120.570 0.059 0.000 2.379 179 I HA 0.165 4.335 4.170 0.001 0.000 0.290 179 I C 0.811 176.953 176.117 0.042 0.000 1.063 179 I CA -0.158 61.173 61.300 0.053 0.000 1.351 179 I CB 0.565 38.597 38.000 0.052 0.000 1.410 179 I HN 0.712 nan 8.210 nan 0.000 0.505 180 E N 5.455 125.679 120.200 0.039 0.000 2.481 180 E HA 0.363 4.714 4.350 0.001 0.000 0.198 180 E C -0.046 176.573 176.600 0.032 0.000 1.027 180 E CA -0.043 56.375 56.400 0.031 0.000 0.900 180 E CB 0.978 30.693 29.700 0.025 0.000 0.993 180 E HN 0.683 nan 8.360 nan 0.000 0.482 181 A N 1.526 124.370 122.820 0.039 0.000 2.534 181 A HA 0.468 4.788 4.320 0.001 0.000 0.300 181 A C -2.876 174.736 177.584 0.047 0.000 1.054 181 A CA -1.130 50.931 52.037 0.040 0.000 0.858 181 A CB 0.529 19.555 19.000 0.043 0.000 1.333 181 A HN -0.147 nan 8.150 nan 0.000 0.391 182 P HA 0.405 nan 4.420 nan 0.000 0.269 182 P C 0.454 177.784 177.300 0.050 0.000 1.217 182 P CA 0.320 63.443 63.100 0.039 0.000 0.783 182 P CB 0.634 32.352 31.700 0.030 0.000 0.898 183 A N 1.911 124.759 122.820 0.048 0.000 2.406 183 A HA 0.495 4.816 4.320 0.001 0.000 0.243 183 A C 1.115 178.733 177.584 0.056 0.000 1.082 183 A CA 0.364 52.438 52.037 0.062 0.000 0.786 183 A CB -0.489 18.537 19.000 0.044 0.000 1.029 183 A HN 0.610 nan 8.150 nan 0.000 0.495 184 G N -0.244 108.598 108.800 0.069 0.000 2.514 184 G HA2 0.438 4.399 3.960 0.001 0.000 0.245 184 G HA3 0.438 4.399 3.960 0.001 0.000 0.245 184 G C -0.173 174.748 174.900 0.035 0.000 1.488 184 G CA -0.401 44.729 45.100 0.050 0.000 1.063 184 G HN 0.704 nan 8.290 nan 0.000 0.557 185 E N -0.121 120.094 120.200 0.025 0.000 2.319 185 E HA 0.392 4.743 4.350 0.001 0.000 0.268 185 E C -0.391 176.202 176.600 -0.012 0.000 1.050 185 E CA -0.192 56.218 56.400 0.018 0.000 0.878 185 E CB 1.815 31.526 29.700 0.019 0.000 1.066 185 E HN 0.403 nan 8.360 nan 0.000 0.406 186 K N 1.707 122.085 120.400 -0.037 0.000 2.535 186 K HA 0.239 4.559 4.320 0.001 0.000 0.250 186 K C -0.899 175.557 176.600 -0.241 0.000 0.948 186 K CA -0.334 55.856 56.287 -0.162 0.000 0.796 186 K CB 1.288 33.646 32.500 -0.237 0.000 1.216 186 K HN 0.338 nan 8.250 nan 0.000 0.432 187 E N 2.852 122.899 120.200 -0.255 0.000 2.248 187 E HA 0.351 4.701 4.350 0.001 0.000 0.272 187 E C -0.765 175.607 176.600 -0.380 0.000 1.008 187 E CA -0.596 55.706 56.400 -0.164 0.000 0.856 187 E CB 0.991 30.659 29.700 -0.053 0.000 1.120 187 E HN 0.263 nan 8.360 nan 0.000 0.397 191 D N 1.109 121.525 120.400 0.028 0.000 2.178 191 D HA -0.138 4.503 4.640 0.001 0.000 0.202 191 D C 1.858 178.188 176.300 0.050 0.000 0.974 191 D CA 1.701 55.748 54.000 0.078 0.000 0.841 191 D CB 0.169 41.118 40.800 0.248 0.000 0.953 191 D HN 0.656 nan 8.370 nan 0.000 0.478 192 Q N 0.514 120.334 119.800 0.033 0.000 2.291 192 Q HA -0.150 4.190 4.340 0.001 0.000 0.206 192 Q C 1.267 177.266 176.000 -0.002 0.000 0.976 192 Q CA 1.022 56.839 55.803 0.024 0.000 0.875 192 Q CB -0.238 28.508 28.738 0.014 0.000 0.927 192 Q HN 0.227 nan 8.270 nan 0.000 0.450 193 E N 0.200 120.374 120.200 -0.042 0.000 2.538 193 E HA 0.134 4.484 4.350 0.001 0.000 0.207 193 E C 1.338 177.863 176.600 -0.124 0.000 1.002 193 E CA -0.013 56.354 56.400 -0.056 0.000 0.952 193 E CB 0.359 30.032 29.700 -0.045 0.000 1.031 193 E HN 0.301 nan 8.360 nan 0.000 0.476 194 R N -1.101 119.253 120.500 -0.243 0.000 2.257 194 R HA 0.258 4.599 4.340 0.001 0.000 0.195 194 R C -0.491 175.489 176.300 -0.534 0.000 0.921 194 R CA 0.283 56.077 56.100 -0.510 0.000 1.069 194 R CB 0.451 30.206 30.300 -0.908 0.000 1.115 194 R HN -0.042 nan 8.270 nan 0.000 0.571 195 F N 0.454 120.416 119.950 0.020 0.000 2.577 195 F HA 0.541 5.068 4.527 0.000 0.000 0.318 195 F C -0.598 175.212 175.800 0.017 0.000 1.065 195 F CA -0.873 57.139 58.000 0.020 0.000 0.929 195 F CB 1.907 40.911 39.000 0.005 0.000 1.237 195 F HN -0.328 nan 8.300 nan 0.000 0.468 196 K N 1.370 121.917 120.400 0.245 0.000 2.501 196 K HA 0.746 5.066 4.320 0.001 0.000 0.252 196 K C -1.820 174.832 176.600 0.086 0.000 0.934 196 K CA -0.790 55.581 56.287 0.140 0.000 0.797 196 K CB 3.079 35.736 32.500 0.260 0.000 1.270 196 K HN 0.364 nan 8.250 nan 0.000 0.431 197 V N 3.388 123.214 119.914 -0.146 0.000 2.656 197 V HA 0.586 4.707 4.120 0.001 0.000 0.307 197 V C -1.227 174.598 176.094 -0.448 0.000 1.051 197 V CA -0.780 61.432 62.300 -0.146 0.000 0.893 197 V CB 1.193 32.939 31.823 -0.128 0.000 0.999 197 V HN 0.595 nan 8.190 nan 0.000 0.426 198 F N 1.935 121.891 119.950 0.011 0.000 2.574 198 F HA 0.836 5.363 4.527 0.001 0.000 0.313 198 F C 0.534 176.335 175.800 0.002 0.000 1.130 198 F CA 0.241 58.246 58.000 0.008 0.000 0.936 198 F CB 2.307 41.313 39.000 0.010 0.000 1.219 198 F HN 0.920 nan 8.300 nan 0.000 0.445 199 G N 2.408 111.295 108.800 0.146 0.000 2.541 199 G HA2 0.186 4.146 3.960 0.001 0.000 0.686 199 G HA3 0.186 4.146 3.960 0.001 0.000 0.686 199 G C -2.217 172.703 174.900 0.034 0.000 1.286 199 G CA -1.103 44.049 45.100 0.087 0.000 0.894 199 G HN 0.556 nan 8.290 nan 0.000 0.575 200 D N -0.963 119.451 120.400 0.025 0.000 2.581 200 D HA 0.658 5.299 4.640 0.001 0.000 0.232 200 D C 0.414 176.717 176.300 0.006 0.000 1.143 200 D CA -0.572 53.433 54.000 0.008 0.000 0.881 200 D CB 2.061 42.863 40.800 0.005 0.000 1.500 200 D HN 0.409 nan 8.370 nan 0.000 0.458 201 L N 0.000 121.222 121.223 -0.002 0.000 2.949 201 L HA 0.000 4.340 4.340 0.001 0.000 0.249 201 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 201 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502