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 1dlh_1_E DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 R N 1.568 122.080 120.500 0.020 0.000 3.026 4 R HA 0.428 4.767 4.340 -0.002 0.000 0.284 4 R C -2.494 173.807 176.300 0.002 0.000 1.013 4 R CA -0.903 55.215 56.100 0.030 0.000 1.188 4 R CB -1.651 28.686 30.300 0.063 0.000 1.151 4 R HN 0.311 nan 8.270 nan 0.000 0.514 5 P HA 0.287 nan 4.420 nan 0.000 0.276 5 P C -0.756 176.402 177.300 -0.238 0.000 1.252 5 P CA -0.390 62.624 63.100 -0.142 0.000 0.802 5 P CB 0.733 32.349 31.700 -0.140 0.000 1.035 6 R N 0.973 121.210 120.500 -0.437 0.000 2.732 6 R HA 0.618 4.957 4.340 -0.002 0.000 0.278 6 R C -0.884 175.005 176.300 -0.685 0.000 0.976 6 R CA -0.486 55.407 56.100 -0.345 0.000 0.963 6 R CB 0.771 30.973 30.300 -0.164 0.000 1.150 6 R HN 0.448 nan 8.270 nan 0.000 0.478 7 F N 1.445 121.435 119.950 0.067 0.000 2.562 7 F HA 0.387 4.912 4.527 -0.002 0.000 0.319 7 F C -0.374 175.502 175.800 0.126 0.000 1.154 7 F CA -0.821 57.246 58.000 0.112 0.000 0.931 7 F CB 1.605 40.735 39.000 0.216 0.000 1.198 7 F HN 0.166 nan 8.300 nan 0.000 0.444 8 L N 4.806 126.142 121.223 0.189 0.000 2.333 8 L HA 0.532 4.870 4.340 -0.002 0.000 0.280 8 L C -1.415 175.628 176.870 0.289 0.000 1.004 8 L CA -0.379 54.560 54.840 0.166 0.000 0.820 8 L CB 1.421 43.485 42.059 0.009 0.000 1.247 8 L HN 0.751 nan 8.230 nan 0.000 0.416 9 W N 6.838 128.248 121.300 0.183 0.000 2.632 9 W HA 0.561 5.220 4.660 -0.003 0.000 0.328 9 W C -1.506 175.094 176.519 0.134 0.000 1.044 9 W CA -0.586 56.888 57.345 0.215 0.000 1.225 9 W CB 1.901 31.489 29.460 0.214 0.000 1.396 9 W HN 0.641 nan 8.180 nan 0.000 0.499 10 Q N 4.307 123.629 119.800 -0.796 0.000 2.379 10 Q HA 0.587 4.926 4.340 -0.002 0.000 0.278 10 Q C -2.179 173.379 176.000 -0.737 0.000 1.068 10 Q CA -0.849 54.642 55.803 -0.520 0.000 0.816 10 Q CB 3.009 31.573 28.738 -0.289 0.000 1.387 10 Q HN 0.572 nan 8.270 nan 0.000 0.413 11 L N 2.065 123.062 121.223 -0.376 0.000 2.470 11 L HA 0.614 4.953 4.340 -0.002 0.000 0.268 11 L C -2.053 174.687 176.870 -0.216 0.000 0.964 11 L CA -0.087 54.567 54.840 -0.310 0.000 0.839 11 L CB 1.846 43.841 42.059 -0.107 0.000 1.276 11 L HN 0.530 nan 8.230 nan 0.000 0.403 12 K N 5.331 125.541 120.400 -0.316 0.000 2.471 12 K HA 0.552 4.871 4.320 -0.002 0.000 0.252 12 K C -1.756 174.671 176.600 -0.290 0.000 0.938 12 K CA -0.366 55.816 56.287 -0.175 0.000 0.796 12 K CB 2.027 34.475 32.500 -0.086 0.000 1.161 12 K HN 0.316 nan 8.250 nan 0.000 0.425 13 F N 2.424 122.411 119.950 0.061 0.000 2.402 13 F HA 0.236 4.763 4.527 -0.001 0.000 0.355 13 F C 0.270 176.139 175.800 0.115 0.000 1.123 13 F CA -0.823 57.219 58.000 0.071 0.000 1.021 13 F CB 1.405 40.423 39.000 0.030 0.000 1.160 13 F HN 0.414 nan 8.300 nan 0.000 0.451 14 E N 1.789 122.103 120.200 0.189 0.000 2.199 14 E HA 0.666 5.015 4.350 -0.002 0.000 0.269 14 E C -1.501 175.036 176.600 -0.106 0.000 0.899 14 E CA -0.881 55.532 56.400 0.021 0.000 0.772 14 E CB 1.727 31.378 29.700 -0.081 0.000 1.155 14 E HN 0.415 nan 8.360 nan 0.000 0.408 15 c N 3.244 121.693 118.600 -0.253 0.000 2.301 15 c HA 0.360 4.929 4.570 -0.002 0.000 0.323 15 c C -0.410 173.165 174.090 -0.859 0.000 1.265 15 c CA -0.710 55.363 56.329 -0.426 0.000 1.503 15 c CB -0.394 41.940 42.510 -0.294 0.000 2.195 15 c HN 0.707 nan 8.230 nan 0.000 0.477 16 H N 2.625 121.399 119.070 -0.494 0.000 2.556 16 H HA 0.382 4.937 4.556 -0.001 0.000 0.310 16 H C -0.957 173.915 175.328 -0.760 0.000 1.057 16 H CA -0.106 55.623 56.048 -0.532 0.000 1.264 16 H CB 0.825 30.390 29.762 -0.328 0.000 1.404 16 H HN 0.500 nan 8.280 nan 0.000 0.462 17 F N 3.096 122.883 119.950 -0.270 0.000 2.427 17 F HA 0.321 4.847 4.527 -0.002 0.000 0.346 17 F C -0.162 175.422 175.800 -0.360 0.000 1.120 17 F CA -0.766 57.113 58.000 -0.203 0.000 1.033 17 F CB 0.750 39.646 39.000 -0.173 0.000 1.126 17 F HN 0.315 nan 8.300 nan 0.000 0.462 18 F N 1.426 121.462 119.950 0.142 0.000 2.480 18 F HA 0.349 4.875 4.527 -0.002 0.000 0.329 18 F C 0.889 176.726 175.800 0.062 0.000 1.091 18 F CA -1.354 56.698 58.000 0.087 0.000 0.972 18 F CB 1.201 40.231 39.000 0.050 0.000 1.150 18 F HN 0.567 nan 8.300 nan 0.000 0.467 19 N N 1.226 120.048 118.700 0.204 0.000 2.708 19 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 19 N C 0.314 175.864 175.510 0.067 0.000 1.123 19 N CA 1.527 54.648 53.050 0.118 0.000 0.739 19 N CB -0.888 37.663 38.487 0.107 0.000 1.113 19 N HN 1.290 nan 8.380 nan 0.000 0.561 20 G N -2.542 106.288 108.800 0.051 0.000 3.035 20 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 20 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 20 G C 0.705 175.488 174.900 -0.194 0.000 1.524 20 G CA 0.633 45.715 45.100 -0.030 0.000 1.038 20 G HN 0.474 nan 8.290 nan 0.000 0.561 21 T N 2.275 116.713 114.554 -0.192 0.000 3.000 21 T HA 0.241 4.590 4.350 -0.002 0.000 0.248 21 T C 0.452 175.152 174.700 0.001 0.000 1.034 21 T CA 0.963 62.932 62.100 -0.218 0.000 1.060 21 T CB -0.103 68.562 68.868 -0.338 0.000 0.983 21 T HN 0.491 nan 8.240 nan 0.000 0.482 22 E N 2.997 123.211 120.200 0.023 0.000 2.341 22 E HA 0.121 4.470 4.350 -0.002 0.000 0.256 22 E C -0.225 176.441 176.600 0.110 0.000 1.125 22 E CA 0.297 56.729 56.400 0.054 0.000 0.939 22 E CB 0.075 29.800 29.700 0.042 0.000 0.991 22 E HN 0.280 nan 8.360 nan 0.000 0.458 23 R N 0.569 121.144 120.500 0.125 0.000 1.077 23 R HA -0.104 4.235 4.340 -0.002 0.000 0.427 23 R C -1.873 174.628 176.300 0.335 0.000 1.320 23 R CA -0.145 56.052 56.100 0.162 0.000 0.824 23 R CB -0.721 29.633 30.300 0.089 0.000 2.809 23 R HN 0.372 nan 8.270 nan 0.000 0.514 24 V N 4.752 124.823 119.914 0.261 0.000 2.971 24 V HA 0.631 4.749 4.120 -0.002 0.000 0.309 24 V C -0.423 175.781 176.094 0.182 0.000 1.130 24 V CA -0.806 61.614 62.300 0.201 0.000 0.964 24 V CB 2.207 34.128 31.823 0.165 0.000 1.029 24 V HN 0.633 nan 8.190 nan 0.000 0.427 25 R N 2.568 123.179 120.500 0.184 0.000 2.483 25 R HA 0.683 5.022 4.340 -0.002 0.000 0.303 25 R C -1.783 174.639 176.300 0.203 0.000 0.987 25 R CA -0.611 55.612 56.100 0.206 0.000 0.881 25 R CB 1.650 32.118 30.300 0.281 0.000 1.177 25 R HN 0.657 nan 8.270 nan 0.000 0.451 26 L N 4.655 125.993 121.223 0.191 0.000 2.334 26 L HA 0.583 4.922 4.340 -0.002 0.000 0.277 26 L C -1.446 175.559 176.870 0.225 0.000 1.075 26 L CA -0.467 54.508 54.840 0.225 0.000 0.804 26 L CB 1.483 43.703 42.059 0.268 0.000 1.174 26 L HN 0.682 nan 8.230 nan 0.000 0.438 27 L N 4.279 125.632 121.223 0.217 0.000 2.541 27 L HA 0.443 4.782 4.340 -0.002 0.000 0.266 27 L C -1.107 175.828 176.870 0.107 0.000 0.966 27 L CA -0.138 54.790 54.840 0.147 0.000 0.871 27 L CB 1.573 43.741 42.059 0.181 0.000 1.232 27 L HN 0.728 nan 8.230 nan 0.000 0.408 28 E N 4.718 124.958 120.200 0.067 0.000 2.133 28 E HA 0.604 4.953 4.350 -0.002 0.000 0.274 28 E C -1.092 175.447 176.600 -0.100 0.000 0.930 28 E CA -0.729 55.617 56.400 -0.091 0.000 0.770 28 E CB 1.017 30.689 29.700 -0.047 0.000 1.104 28 E HN 0.560 nan 8.360 nan 0.000 0.403 29 R N 2.730 123.129 120.500 -0.169 0.000 2.599 29 R HA 0.492 4.831 4.340 -0.002 0.000 0.295 29 R C -1.214 174.989 176.300 -0.162 0.000 0.963 29 R CA -0.511 55.527 56.100 -0.104 0.000 0.883 29 R CB 1.865 32.114 30.300 -0.086 0.000 1.171 29 R HN 0.453 nan 8.270 nan 0.000 0.450 30 C N 3.556 122.808 119.300 -0.081 0.000 2.322 30 C HA 0.599 5.058 4.460 -0.002 0.000 0.324 30 C C -0.484 174.335 174.990 -0.285 0.000 1.284 30 C CA -0.699 58.185 59.018 -0.224 0.000 1.606 30 C CB 0.020 27.892 27.740 0.221 0.000 2.251 30 C HN 0.684 nan 8.230 nan 0.000 0.502 31 I N 3.765 124.004 120.570 -0.552 0.000 2.439 31 I HA 0.285 4.454 4.170 -0.002 0.000 0.285 31 I C -0.726 175.236 176.117 -0.259 0.000 1.021 31 I CA -0.352 60.773 61.300 -0.292 0.000 1.091 31 I CB 0.870 38.735 38.000 -0.226 0.000 1.242 31 I HN 0.597 nan 8.210 nan 0.000 0.439 32 Y N 7.959 128.222 120.300 -0.063 0.000 2.331 32 Y HA 0.430 4.978 4.550 -0.002 0.000 0.338 32 Y C 0.940 176.901 175.900 0.101 0.000 0.976 32 Y CA -0.308 57.886 58.100 0.155 0.000 1.137 32 Y CB 0.444 39.120 38.460 0.359 0.000 1.172 32 Y HN 0.745 nan 8.280 nan 0.000 0.478 33 N N 3.019 121.426 118.700 -0.488 0.000 3.267 33 N HA -0.380 4.359 4.740 -0.002 0.000 0.194 33 N C 0.642 176.035 175.510 -0.195 0.000 0.368 33 N CA 2.274 55.076 53.050 -0.414 0.000 2.017 33 N CB -0.878 37.268 38.487 -0.568 0.000 1.401 33 N HN 0.847 nan 8.380 nan 0.000 0.383 34 Q N 0.783 120.499 119.800 -0.141 0.000 2.113 34 Q HA 0.181 4.520 4.340 -0.002 0.000 0.225 34 Q C -1.086 174.887 176.000 -0.045 0.000 0.786 34 Q CA 0.021 55.775 55.803 -0.083 0.000 0.989 34 Q CB 0.866 29.562 28.738 -0.070 0.000 1.174 34 Q HN 0.281 nan 8.270 nan 0.000 0.470 35 E N 1.738 121.926 120.200 -0.021 0.000 2.156 35 E HA 0.109 4.458 4.350 -0.002 0.000 0.279 35 E C -1.143 175.484 176.600 0.044 0.000 0.965 35 E CA -0.157 56.259 56.400 0.027 0.000 0.789 35 E CB 1.654 31.398 29.700 0.073 0.000 1.098 35 E HN 0.247 nan 8.360 nan 0.000 0.397 36 E N 1.587 121.802 120.200 0.025 0.000 2.338 36 E HA 0.056 4.405 4.350 -0.002 0.000 0.272 36 E C 0.434 177.076 176.600 0.070 0.000 1.029 36 E CA 0.085 56.498 56.400 0.021 0.000 0.872 36 E CB 0.685 30.386 29.700 0.002 0.000 1.015 36 E HN 0.463 nan 8.360 nan 0.000 0.417 37 S N 3.279 119.044 115.700 0.108 0.000 2.527 37 S HA 0.170 4.639 4.470 -0.002 0.000 0.227 37 S C 0.328 175.004 174.600 0.127 0.000 1.059 37 S CA -0.180 58.103 58.200 0.139 0.000 0.919 37 S CB 0.939 64.266 63.200 0.212 0.000 0.805 37 S HN 0.322 nan 8.310 nan 0.000 0.500 38 V N 2.148 122.156 119.914 0.157 0.000 3.120 38 V HA 0.756 4.875 4.120 -0.002 0.000 0.303 38 V C -1.962 174.250 176.094 0.196 0.000 1.238 38 V CA -1.006 61.409 62.300 0.192 0.000 1.008 38 V CB 2.317 34.293 31.823 0.254 0.000 1.064 38 V HN 0.780 nan 8.190 nan 0.000 0.434 39 R N 3.660 124.260 120.500 0.166 0.000 2.734 39 R HA 0.574 4.913 4.340 -0.002 0.000 0.271 39 R C -2.294 173.931 176.300 -0.125 0.000 1.021 39 R CA -0.675 55.458 56.100 0.055 0.000 0.893 39 R CB 1.917 32.212 30.300 -0.007 0.000 1.244 39 R HN 0.643 nan 8.270 nan 0.000 0.464 40 F N 1.676 121.401 119.950 -0.376 0.000 2.449 40 F HA 0.392 4.918 4.527 -0.001 0.000 0.342 40 F C -1.241 174.405 175.800 -0.257 0.000 1.127 40 F CA -0.702 56.934 58.000 -0.606 0.000 0.975 40 F CB 1.803 40.258 39.000 -0.908 0.000 1.146 40 F HN 0.653 nan 8.300 nan 0.000 0.444 41 D N 3.533 123.410 120.400 -0.872 0.000 2.453 41 D HA 0.184 4.823 4.640 -0.002 0.000 0.238 41 D C 0.938 176.858 176.300 -0.633 0.000 1.088 41 D CA 0.023 53.718 54.000 -0.509 0.000 0.854 41 D CB 1.663 42.285 40.800 -0.296 0.000 1.076 41 D HN 0.560 nan 8.370 nan 0.000 0.533 42 S N 2.761 118.266 115.700 -0.324 0.000 2.399 42 S HA -0.282 4.187 4.470 -0.002 0.000 0.235 42 S C 1.125 175.660 174.600 -0.107 0.000 1.063 42 S CA 1.236 59.383 58.200 -0.087 0.000 1.070 42 S CB -0.176 63.116 63.200 0.154 0.000 0.904 42 S HN 0.540 nan 8.310 nan 0.000 0.456 43 D N 0.558 120.890 120.400 -0.113 0.000 2.378 43 D HA 0.108 4.747 4.640 -0.002 0.000 0.227 43 D C 1.085 177.313 176.300 -0.119 0.000 1.012 43 D CA 0.450 54.394 54.000 -0.095 0.000 0.905 43 D CB 0.193 40.938 40.800 -0.092 0.000 0.895 43 D HN 0.435 nan 8.370 nan 0.000 0.532 44 V N -0.829 118.970 119.914 -0.191 0.000 3.398 44 V HA 0.187 4.306 4.120 -0.002 0.000 0.298 44 V C 1.781 177.761 176.094 -0.190 0.000 1.496 44 V CA 0.473 62.669 62.300 -0.172 0.000 1.044 44 V CB 0.782 32.495 31.823 -0.183 0.000 0.880 44 V HN 0.243 nan 8.190 nan 0.000 0.443 45 G N 2.076 110.739 108.800 -0.228 0.000 2.317 45 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.265 45 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.265 45 G C 0.323 175.210 174.900 -0.021 0.000 0.983 45 G CA 1.475 46.525 45.100 -0.083 0.000 0.641 45 G HN 0.762 nan 8.290 nan 0.000 0.556 46 E N -1.527 118.572 120.200 -0.167 0.000 2.456 46 E HA 0.627 4.976 4.350 -0.002 0.000 0.276 46 E C -0.800 175.810 176.600 0.017 0.000 0.981 46 E CA -1.439 55.034 56.400 0.122 0.000 0.814 46 E CB 0.756 30.565 29.700 0.180 0.000 1.382 46 E HN 0.094 nan 8.360 nan 0.000 0.459 47 Y N 0.345 120.763 120.300 0.198 0.000 2.357 47 Y HA 0.373 4.921 4.550 -0.002 0.000 0.340 47 Y C 0.491 176.440 175.900 0.083 0.000 1.260 47 Y CA -0.104 58.111 58.100 0.191 0.000 1.425 47 Y CB 0.661 39.309 38.460 0.313 0.000 1.326 47 Y HN 0.243 nan 8.280 nan 0.000 0.580 48 R N 0.772 121.379 120.500 0.178 0.000 2.515 48 R HA 0.553 4.892 4.340 -0.002 0.000 0.278 48 R C -1.170 175.189 176.300 0.098 0.000 1.107 48 R CA -1.125 55.032 56.100 0.095 0.000 0.945 48 R CB 1.737 32.049 30.300 0.020 0.000 1.219 48 R HN 0.748 nan 8.270 nan 0.000 0.434 49 A N 2.100 124.966 122.820 0.075 0.000 2.401 49 A HA 0.335 4.654 4.320 -0.002 0.000 0.259 49 A C 1.308 178.921 177.584 0.047 0.000 1.103 49 A CA -0.274 51.800 52.037 0.062 0.000 0.789 49 A CB 0.426 19.447 19.000 0.036 0.000 1.035 49 A HN 0.592 nan 8.150 nan 0.000 0.491 50 V N 0.614 120.559 119.914 0.051 0.000 2.685 50 V HA 0.162 4.281 4.120 -0.002 0.000 0.244 50 V C 0.980 177.096 176.094 0.037 0.000 1.054 50 V CA 1.524 63.846 62.300 0.036 0.000 1.076 50 V CB -1.260 30.583 31.823 0.033 0.000 0.725 50 V HN 1.059 nan 8.190 nan 0.000 0.467 51 T N -3.156 111.427 114.554 0.049 0.000 2.926 51 T HA 0.443 4.792 4.350 -0.002 0.000 0.289 51 T C 0.711 175.436 174.700 0.042 0.000 1.054 51 T CA -0.329 61.800 62.100 0.048 0.000 1.015 51 T CB 2.247 71.154 68.868 0.065 0.000 1.167 51 T HN 0.171 nan 8.240 nan 0.000 0.526 52 E N 0.666 120.887 120.200 0.034 0.000 2.097 52 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 52 E C 2.045 178.654 176.600 0.015 0.000 1.000 52 E CA 1.191 57.603 56.400 0.021 0.000 0.804 52 E CB -0.571 29.139 29.700 0.017 0.000 0.740 52 E HN 0.657 nan 8.360 nan 0.000 0.454 53 L N 0.297 121.538 121.223 0.030 0.000 2.447 53 L HA -0.084 4.255 4.340 -0.002 0.000 0.225 53 L C 2.145 179.022 176.870 0.011 0.000 1.148 53 L CA 1.003 55.852 54.840 0.016 0.000 0.808 53 L CB -0.384 41.699 42.059 0.041 0.000 0.928 53 L HN 0.130 nan 8.230 nan 0.000 0.448 54 G N -1.317 107.501 108.800 0.030 0.000 3.042 54 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.212 54 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.212 54 G C 1.611 176.488 174.900 -0.037 0.000 1.166 54 G CA -0.336 44.776 45.100 0.020 0.000 0.767 54 G HN 0.169 nan 8.290 nan 0.000 0.546 55 R N 0.606 121.086 120.500 -0.034 0.000 2.070 55 R HA -0.071 4.268 4.340 -0.002 0.000 0.233 55 R C -0.180 176.069 176.300 -0.086 0.000 1.137 55 R CA 1.609 57.683 56.100 -0.043 0.000 0.945 55 R CB -0.817 29.466 30.300 -0.028 0.000 0.845 55 R HN 0.242 nan 8.270 nan 0.000 0.430 56 P HA -0.197 nan 4.420 nan 0.000 0.215 56 P C 0.347 177.526 177.300 -0.203 0.000 1.163 56 P CA 1.661 64.680 63.100 -0.136 0.000 0.894 56 P CB -0.134 31.480 31.700 -0.143 0.000 0.791 57 D N -0.585 119.595 120.400 -0.367 0.000 2.097 57 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 57 D C 1.987 177.837 176.300 -0.751 0.000 0.984 57 D CA 1.405 54.883 54.000 -0.870 0.000 0.826 57 D CB -0.687 39.334 40.800 -1.298 0.000 0.973 57 D HN 0.089 nan 8.370 nan 0.000 0.460 58 A N 1.482 124.100 122.820 -0.337 0.000 1.948 58 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 58 A C 2.073 179.640 177.584 -0.028 0.000 1.177 58 A CA 1.616 53.627 52.037 -0.044 0.000 0.636 58 A CB -0.518 18.519 19.000 0.063 0.000 0.815 58 A HN 0.234 nan 8.150 nan 0.000 0.449 59 E N -2.016 118.147 120.200 -0.063 0.000 2.122 59 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 59 E C 1.918 178.539 176.600 0.036 0.000 0.977 59 E CA 0.841 57.240 56.400 -0.002 0.000 0.820 59 E CB -0.298 29.397 29.700 -0.008 0.000 0.770 59 E HN 0.723 nan 8.360 nan 0.000 0.462 60 Y N 1.315 121.488 120.300 -0.212 0.000 2.060 60 Y HA -0.258 4.291 4.550 -0.002 0.000 0.276 60 Y C 1.778 177.652 175.900 -0.043 0.000 1.127 60 Y CA 1.411 59.405 58.100 -0.176 0.000 1.104 60 Y CB -0.839 37.437 38.460 -0.307 0.000 0.983 60 Y HN 0.106 nan 8.280 nan 0.000 0.483 61 W N 0.852 121.905 121.300 -0.412 0.000 2.350 61 W HA -0.200 4.459 4.660 -0.001 0.000 0.289 61 W C 2.177 178.494 176.519 -0.337 0.000 1.215 61 W CA 1.225 58.206 57.345 -0.606 0.000 1.236 61 W CB -1.691 27.254 29.460 -0.859 0.000 1.130 61 W HN 0.229 nan 8.180 nan 0.000 0.541 62 N N 0.282 119.004 118.700 0.036 0.000 2.364 62 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 62 N C 1.988 177.558 175.510 0.101 0.000 1.022 62 N CA 1.705 54.827 53.050 0.119 0.000 0.883 62 N CB -0.452 38.125 38.487 0.149 0.000 0.965 62 N HN 0.196 nan 8.380 nan 0.000 0.438 63 S N 0.253 116.008 115.700 0.091 0.000 2.387 63 S HA -0.083 4.386 4.470 -0.002 0.000 0.226 63 S C 0.756 175.402 174.600 0.077 0.000 1.026 63 S CA 0.345 58.603 58.200 0.096 0.000 0.972 63 S CB -0.309 62.976 63.200 0.141 0.000 0.814 63 S HN 0.308 nan 8.310 nan 0.000 0.477 64 Q N 2.736 122.568 119.800 0.054 0.000 2.580 64 Q HA 0.110 4.449 4.340 -0.002 0.000 0.232 64 Q C 1.150 177.163 176.000 0.022 0.000 1.326 64 Q CA -0.143 55.674 55.803 0.024 0.000 0.887 64 Q CB 0.097 28.813 28.738 -0.037 0.000 1.617 64 Q HN 0.673 nan 8.270 nan 0.000 0.554 65 K N 0.788 121.210 120.400 0.038 0.000 2.520 65 K HA -0.229 4.089 4.320 -0.002 0.000 0.197 65 K C -0.129 176.487 176.600 0.026 0.000 1.044 65 K CA 1.445 57.757 56.287 0.042 0.000 0.938 65 K CB 0.313 32.839 32.500 0.043 0.000 0.767 65 K HN 0.302 nan 8.250 nan 0.000 0.481 66 D N 1.127 121.531 120.400 0.006 0.000 2.201 66 D HA -0.002 4.636 4.640 -0.002 0.000 0.209 66 D C 1.844 178.123 176.300 -0.036 0.000 0.961 66 D CA 0.383 54.376 54.000 -0.012 0.000 0.861 66 D CB 0.003 40.794 40.800 -0.016 0.000 0.997 66 D HN 0.176 nan 8.370 nan 0.000 0.486 67 L N 0.241 121.430 121.223 -0.057 0.000 2.083 67 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 67 L C 1.820 178.653 176.870 -0.062 0.000 1.083 67 L CA 0.922 55.698 54.840 -0.106 0.000 0.752 67 L CB 0.080 42.035 42.059 -0.175 0.000 0.899 67 L HN 0.090 nan 8.230 nan 0.000 0.433 68 L N -0.941 120.293 121.223 0.018 0.000 2.418 68 L HA -0.075 4.264 4.340 -0.002 0.000 0.218 68 L C 2.246 179.150 176.870 0.057 0.000 1.125 68 L CA 0.602 55.504 54.840 0.103 0.000 0.835 68 L CB -0.475 41.693 42.059 0.180 0.000 0.953 68 L HN 0.306 nan 8.230 nan 0.000 0.454 69 E N 0.091 120.304 120.200 0.021 0.000 2.072 69 E HA -0.193 4.156 4.350 -0.002 0.000 0.190 69 E C 2.100 178.694 176.600 -0.011 0.000 0.982 69 E CA 1.004 57.415 56.400 0.018 0.000 0.803 69 E CB 0.103 29.811 29.700 0.013 0.000 0.755 69 E HN 0.242 nan 8.360 nan 0.000 0.453 70 Q N 0.287 120.056 119.800 -0.051 0.000 1.990 70 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 70 Q C 2.020 177.942 176.000 -0.130 0.000 0.980 70 Q CA 1.090 56.845 55.803 -0.079 0.000 0.832 70 Q CB -0.104 28.573 28.738 -0.102 0.000 0.897 70 Q HN 0.097 nan 8.270 nan 0.000 0.427 71 R N 0.683 121.037 120.500 -0.243 0.000 2.134 71 R HA -0.179 4.160 4.340 -0.002 0.000 0.248 71 R C 2.271 178.386 176.300 -0.309 0.000 1.143 71 R CA 1.776 57.578 56.100 -0.498 0.000 0.957 71 R CB -0.867 28.778 30.300 -1.092 0.000 0.867 71 R HN 0.386 nan 8.270 nan 0.000 0.441 72 R N -0.066 120.391 120.500 -0.072 0.000 2.152 72 R HA -0.040 4.299 4.340 -0.002 0.000 0.232 72 R C 1.996 178.351 176.300 0.093 0.000 1.117 72 R CA 1.295 57.485 56.100 0.150 0.000 0.981 72 R CB -0.196 30.208 30.300 0.173 0.000 0.870 72 R HN 0.228 nan 8.270 nan 0.000 0.451 73 A N 0.569 123.409 122.820 0.032 0.000 2.195 73 A HA 0.248 4.567 4.320 -0.002 0.000 0.210 73 A C 2.116 179.730 177.584 0.049 0.000 1.165 73 A CA 0.579 52.640 52.037 0.040 0.000 0.806 73 A CB 0.002 19.014 19.000 0.019 0.000 0.847 73 A HN 0.287 nan 8.150 nan 0.000 0.482 74 A N -0.199 122.634 122.820 0.021 0.000 2.139 74 A HA -0.031 4.288 4.320 -0.002 0.000 0.221 74 A C 1.942 179.634 177.584 0.180 0.000 1.159 74 A CA 1.629 53.698 52.037 0.052 0.000 0.662 74 A CB -0.672 18.274 19.000 -0.090 0.000 0.796 74 A HN 0.352 nan 8.150 nan 0.000 0.463 75 V N -0.003 120.007 119.914 0.160 0.000 2.759 75 V HA -0.224 3.895 4.120 -0.002 0.000 0.256 75 V C 1.489 177.699 176.094 0.194 0.000 1.080 75 V CA 2.412 64.826 62.300 0.191 0.000 1.101 75 V CB -0.554 31.364 31.823 0.160 0.000 0.698 75 V HN 0.731 nan 8.190 nan 0.000 0.477 76 D N -1.884 118.608 120.400 0.154 0.000 2.469 76 D HA -0.034 4.605 4.640 -0.002 0.000 0.240 76 D C 2.088 178.466 176.300 0.131 0.000 1.087 76 D CA 0.901 54.985 54.000 0.140 0.000 0.876 76 D CB -0.066 40.790 40.800 0.094 0.000 1.160 76 D HN 0.488 nan 8.370 nan 0.000 0.497 77 T N -1.980 112.638 114.554 0.107 0.000 2.951 77 T HA -0.132 4.216 4.350 -0.002 0.000 0.268 77 T C 1.538 176.318 174.700 0.134 0.000 1.073 77 T CA 0.758 62.890 62.100 0.052 0.000 1.134 77 T CB -0.163 68.715 68.868 0.016 0.000 0.884 77 T HN 0.305 nan 8.240 nan 0.000 0.479 78 Y N -0.308 120.038 120.300 0.076 0.000 2.740 78 Y HA 0.248 4.796 4.550 -0.002 0.000 0.257 78 Y C 2.485 178.508 175.900 0.206 0.000 1.064 78 Y CA -0.212 57.959 58.100 0.118 0.000 1.351 78 Y CB -0.177 38.302 38.460 0.032 0.000 1.439 78 Y HN 0.209 nan 8.280 nan 0.000 0.488 79 c N 1.844 120.661 118.600 0.363 0.000 2.581 79 c HA -0.127 4.442 4.570 -0.002 0.000 0.287 79 c C 2.540 176.874 174.090 0.406 0.000 1.241 79 c CA 1.612 58.155 56.329 0.357 0.000 1.747 79 c CB -1.341 41.385 42.510 0.360 0.000 2.090 79 c HN 0.527 nan 8.230 nan 0.000 0.460 80 R N -0.338 120.375 120.500 0.356 0.000 2.185 80 R HA -0.194 4.145 4.340 -0.002 0.000 0.247 80 R C 2.015 178.420 176.300 0.175 0.000 1.159 80 R CA 1.742 57.968 56.100 0.210 0.000 0.988 80 R CB -0.573 29.817 30.300 0.150 0.000 0.871 80 R HN 0.707 nan 8.270 nan 0.000 0.458 81 H N 1.328 120.443 119.070 0.075 0.000 2.300 81 H HA -0.040 4.514 4.556 -0.002 0.000 0.302 81 H C 1.629 176.946 175.328 -0.019 0.000 1.049 81 H CA 1.927 57.988 56.048 0.023 0.000 1.254 81 H CB -0.390 29.382 29.762 0.015 0.000 1.396 81 H HN 0.022 nan 8.280 nan 0.000 0.518 82 N N -0.213 118.364 118.700 -0.206 0.000 2.182 82 N HA -0.233 4.506 4.740 -0.002 0.000 0.192 82 N C 1.822 177.188 175.510 -0.240 0.000 1.007 82 N CA 1.471 54.342 53.050 -0.299 0.000 0.873 82 N CB -0.816 37.509 38.487 -0.271 0.000 0.998 82 N HN 0.490 nan 8.380 nan 0.000 0.436 83 Y N 0.837 120.965 120.300 -0.286 0.000 2.145 83 Y HA -0.051 4.498 4.550 -0.002 0.000 0.286 83 Y C 2.338 178.021 175.900 -0.362 0.000 1.145 83 Y CA 1.850 59.687 58.100 -0.439 0.000 1.148 83 Y CB -0.599 37.383 38.460 -0.797 0.000 0.981 83 Y HN 0.056 nan 8.280 nan 0.000 0.507 84 G N -1.216 107.519 108.800 -0.109 0.000 2.572 84 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 84 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 84 G C 1.564 176.315 174.900 -0.249 0.000 1.133 84 G CA 0.881 45.902 45.100 -0.132 0.000 0.791 84 G HN 0.360 nan 8.290 nan 0.000 0.538 85 V N 0.996 120.708 119.914 -0.337 0.000 2.323 85 V HA 0.025 4.144 4.120 -0.002 0.000 0.244 85 V C 2.817 178.682 176.094 -0.381 0.000 1.041 85 V CA 2.129 64.238 62.300 -0.319 0.000 1.025 85 V CB -0.436 31.185 31.823 -0.336 0.000 0.656 85 V HN 0.411 nan 8.190 nan 0.000 0.451 86 G N -1.328 107.114 108.800 -0.598 0.000 2.986 86 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.213 86 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.213 86 G C 1.276 175.513 174.900 -1.104 0.000 1.156 86 G CA 0.502 44.857 45.100 -1.242 0.000 0.763 86 G HN 0.535 nan 8.290 nan 0.000 0.547 87 E N 1.858 121.625 120.200 -0.721 0.000 2.197 87 E HA -0.335 4.014 4.350 -0.002 0.000 0.205 87 E C 2.510 178.869 176.600 -0.402 0.000 1.029 87 E CA 1.978 58.026 56.400 -0.587 0.000 0.828 87 E CB -0.180 29.233 29.700 -0.478 0.000 0.737 87 E HN 0.517 nan 8.360 nan 0.000 0.464 88 S N -0.029 115.463 115.700 -0.347 0.000 2.370 88 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 88 S C 1.789 176.350 174.600 -0.065 0.000 1.033 88 S CA 1.518 59.631 58.200 -0.144 0.000 1.011 88 S CB -0.753 62.426 63.200 -0.034 0.000 0.852 88 S HN 0.562 nan 8.310 nan 0.000 0.457 89 F N 1.669 121.522 119.950 -0.161 0.000 2.717 89 F HA 0.405 4.931 4.527 -0.001 0.000 0.297 89 F C 1.922 177.584 175.800 -0.230 0.000 1.113 89 F CA 0.179 58.051 58.000 -0.214 0.000 1.319 89 F CB -0.649 38.181 39.000 -0.283 0.000 1.097 89 F HN 0.310 nan 8.300 nan 0.000 0.595 90 T N -1.641 112.744 114.554 -0.281 0.000 3.535 90 T HA 0.085 4.434 4.350 -0.002 0.000 0.223 90 T C 1.763 176.510 174.700 0.080 0.000 0.933 90 T CA 1.011 63.099 62.100 -0.021 0.000 1.445 90 T CB -0.974 67.857 68.868 -0.061 0.000 1.286 90 T HN -0.014 nan 8.240 nan 0.000 0.436 91 V N 2.630 122.482 119.914 -0.103 0.000 2.277 91 V HA -0.191 3.928 4.120 -0.002 0.000 0.253 91 V C 2.384 178.492 176.094 0.024 0.000 1.067 91 V CA 1.990 64.250 62.300 -0.066 0.000 1.047 91 V CB -0.961 30.696 31.823 -0.278 0.000 0.649 91 V HN 0.589 nan 8.190 nan 0.000 0.447 92 Q N -0.213 119.576 119.800 -0.018 0.000 2.212 92 Q HA 0.166 4.505 4.340 -0.002 0.000 0.213 92 Q C 0.862 176.912 176.000 0.084 0.000 0.874 92 Q CA -0.119 55.698 55.803 0.024 0.000 0.965 92 Q CB -0.112 28.614 28.738 -0.020 0.000 1.074 92 Q HN 0.640 nan 8.270 nan 0.000 0.473 93 R N 1.052 121.654 120.500 0.170 0.000 2.389 93 R HA 0.282 4.621 4.340 -0.002 0.000 0.295 93 R C -0.688 175.823 176.300 0.351 0.000 1.075 93 R CA 0.036 56.262 56.100 0.210 0.000 1.005 93 R CB 0.533 30.909 30.300 0.127 0.000 0.987 93 R HN -0.114 nan 8.270 nan 0.000 0.452 94 R N 3.269 123.926 120.500 0.262 0.000 2.569 94 R HA 0.301 4.640 4.340 -0.002 0.000 0.293 94 R C -1.446 175.011 176.300 0.263 0.000 1.186 94 R CA -0.502 55.768 56.100 0.283 0.000 0.956 94 R CB 2.097 32.497 30.300 0.167 0.000 1.196 94 R HN 0.349 nan 8.270 nan 0.000 0.444 95 V N 1.579 121.706 119.914 0.355 0.000 2.850 95 V HA 0.397 4.516 4.120 -0.002 0.000 0.315 95 V C 0.137 176.405 176.094 0.291 0.000 1.064 95 V CA -0.790 61.671 62.300 0.267 0.000 0.979 95 V CB 2.016 34.003 31.823 0.273 0.000 1.039 95 V HN 0.625 nan 8.190 nan 0.000 0.452 96 E N 3.767 124.085 120.200 0.197 0.000 2.242 96 E HA 0.409 4.758 4.350 -0.002 0.000 0.275 96 E C -2.496 174.169 176.600 0.109 0.000 1.002 96 E CA -2.085 54.409 56.400 0.158 0.000 0.841 96 E CB 1.860 31.627 29.700 0.112 0.000 1.109 96 E HN 0.463 nan 8.360 nan 0.000 0.394 97 P HA 0.068 nan 4.420 nan 0.000 0.275 97 P C -1.047 176.265 177.300 0.019 0.000 1.227 97 P CA -0.215 62.876 63.100 -0.015 0.000 0.781 97 P CB 0.747 32.232 31.700 -0.358 0.000 0.906 98 K N 3.755 124.200 120.400 0.074 0.000 2.347 98 K HA 0.267 4.586 4.320 -0.002 0.000 0.262 98 K C -1.114 175.515 176.600 0.049 0.000 1.052 98 K CA -0.714 55.608 56.287 0.059 0.000 0.946 98 K CB 0.541 33.088 32.500 0.078 0.000 1.220 98 K HN 0.212 nan 8.250 nan 0.000 0.450 99 V N 3.783 123.704 119.914 0.012 0.000 2.546 99 V HA 0.396 4.515 4.120 -0.002 0.000 0.284 99 V C 0.073 176.182 176.094 0.026 0.000 1.050 99 V CA -0.332 61.963 62.300 -0.009 0.000 0.981 99 V CB 1.453 33.242 31.823 -0.056 0.000 0.990 99 V HN 0.778 nan 8.190 nan 0.000 0.474 100 T N 3.410 117.986 114.554 0.038 0.000 2.952 100 T HA 0.601 4.950 4.350 -0.002 0.000 0.305 100 T C -0.797 173.929 174.700 0.043 0.000 1.064 100 T CA -0.536 61.625 62.100 0.102 0.000 1.008 100 T CB 1.936 70.931 68.868 0.212 0.000 1.078 100 T HN 0.310 nan 8.240 nan 0.000 0.459 101 V N 4.139 124.106 119.914 0.088 0.000 2.487 101 V HA 0.753 4.872 4.120 -0.002 0.000 0.298 101 V C -1.394 174.771 176.094 0.118 0.000 1.028 101 V CA -0.792 61.520 62.300 0.020 0.000 0.860 101 V CB 0.878 32.766 31.823 0.109 0.000 0.991 101 V HN 0.944 nan 8.190 nan 0.000 0.427 102 Y N 4.622 124.918 120.300 -0.007 0.000 2.521 102 Y HA 0.801 5.349 4.550 -0.002 0.000 0.332 102 Y C -3.249 172.534 175.900 -0.196 0.000 1.121 102 Y CA -3.096 54.974 58.100 -0.050 0.000 1.037 102 Y CB 1.714 40.188 38.460 0.023 0.000 1.330 102 Y HN 0.434 nan 8.280 nan 0.000 0.452 103 P HA 0.281 nan 4.420 nan 0.000 0.282 103 P C -0.728 176.616 177.300 0.074 0.000 1.249 103 P CA -0.321 62.653 63.100 -0.210 0.000 0.806 103 P CB 1.882 33.404 31.700 -0.296 0.000 0.984 104 S N 1.435 117.149 115.700 0.024 0.000 2.554 104 S HA 0.362 4.831 4.470 -0.002 0.000 0.278 104 S C -0.191 174.416 174.600 0.013 0.000 1.242 104 S CA -0.769 57.481 58.200 0.083 0.000 1.051 104 S CB 0.416 63.661 63.200 0.075 0.000 0.986 104 S HN 0.419 nan 8.310 nan 0.000 0.502 105 K N 0.913 121.323 120.400 0.016 0.000 3.851 105 K HA -0.117 4.202 4.320 -0.002 0.000 0.284 105 K C -0.365 176.232 176.600 -0.004 0.000 1.048 105 K CA 0.640 56.922 56.287 -0.007 0.000 0.862 105 K CB -2.175 30.306 32.500 -0.031 0.000 1.439 105 K HN 1.036 nan 8.250 nan 0.000 0.446 106 T N 0.839 115.407 114.554 0.024 0.000 2.750 106 T HA -0.015 4.334 4.350 -0.002 0.000 0.277 106 T C 0.415 175.124 174.700 0.015 0.000 0.996 106 T CA 0.182 62.311 62.100 0.047 0.000 1.195 106 T CB 0.376 69.278 68.868 0.057 0.000 0.963 106 T HN 0.473 nan 8.240 nan 0.000 0.516 107 Q N 1.701 121.516 119.800 0.025 0.000 2.687 107 Q HA 0.695 5.034 4.340 -0.002 0.000 0.305 107 Q C -3.051 172.982 176.000 0.055 0.000 1.006 107 Q CA -2.492 53.302 55.803 -0.014 0.000 0.763 107 Q CB 0.369 29.057 28.738 -0.082 0.000 1.506 107 Q HN 0.362 nan 8.270 nan 0.000 0.459 108 P HA 0.210 nan 4.420 nan 0.000 0.274 108 P C -0.738 176.731 177.300 0.282 0.000 1.237 108 P CA -0.641 62.580 63.100 0.202 0.000 0.793 108 P CB 0.356 32.220 31.700 0.273 0.000 0.977 109 L N 1.243 122.574 121.223 0.181 0.000 2.482 109 L HA -0.022 4.317 4.340 -0.002 0.000 0.273 109 L C 1.479 178.369 176.870 0.033 0.000 1.228 109 L CA 0.968 55.883 54.840 0.125 0.000 0.827 109 L CB -0.948 41.161 42.059 0.085 0.000 1.099 109 L HN 0.597 nan 8.230 nan 0.000 0.494 110 Q N -1.325 118.474 119.800 -0.001 0.000 2.305 110 Q HA -0.260 4.079 4.340 -0.002 0.000 0.203 110 Q C -0.673 175.167 176.000 -0.267 0.000 0.663 110 Q CA 1.198 56.929 55.803 -0.121 0.000 1.389 110 Q CB -1.437 27.193 28.738 -0.179 0.000 1.566 110 Q HN 0.713 nan 8.270 nan 0.000 0.755 111 H N -0.126 118.960 119.070 0.027 0.000 2.457 111 H HA 0.314 4.869 4.556 -0.002 0.000 0.335 111 H C 0.006 175.315 175.328 -0.032 0.000 1.115 111 H CA -0.549 55.487 56.048 -0.019 0.000 1.219 111 H CB 0.708 30.419 29.762 -0.084 0.000 1.471 111 H HN 0.237 nan 8.280 nan 0.000 0.491 112 H N 1.065 120.192 119.070 0.096 0.000 3.140 112 H HA -0.024 4.531 4.556 -0.002 0.000 0.316 112 H C -0.421 174.910 175.328 0.004 0.000 0.986 112 H CA 0.182 56.244 56.048 0.022 0.000 1.397 112 H CB 0.170 29.934 29.762 0.003 0.000 1.377 112 H HN 0.594 nan 8.280 nan 0.000 0.585 113 N N 2.686 121.388 118.700 0.004 0.000 2.277 113 N HA 0.339 5.078 4.740 -0.002 0.000 0.286 113 N C -1.776 173.639 175.510 -0.158 0.000 1.140 113 N CA -0.976 52.018 53.050 -0.094 0.000 0.799 113 N CB 1.662 40.078 38.487 -0.119 0.000 1.596 113 N HN 0.441 nan 8.380 nan 0.000 0.473 114 L N 3.338 124.456 121.223 -0.175 0.000 2.276 114 L HA 0.492 4.831 4.340 -0.002 0.000 0.286 114 L C -1.231 175.431 176.870 -0.345 0.000 1.024 114 L CA -0.397 54.305 54.840 -0.230 0.000 0.826 114 L CB 0.968 42.951 42.059 -0.126 0.000 1.211 114 L HN 0.486 nan 8.230 nan 0.000 0.422 115 L N 5.428 126.328 121.223 -0.539 0.000 2.265 115 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 115 L C -0.441 176.181 176.870 -0.413 0.000 1.058 115 L CA -0.020 54.441 54.840 -0.632 0.000 0.809 115 L CB 1.493 42.980 42.059 -0.952 0.000 1.179 115 L HN 0.281 nan 8.230 nan 0.000 0.429 116 V N 2.659 122.368 119.914 -0.341 0.000 2.439 116 V HA 0.236 4.355 4.120 -0.002 0.000 0.282 116 V C -0.128 175.829 176.094 -0.227 0.000 1.039 116 V CA -0.644 61.480 62.300 -0.294 0.000 0.913 116 V CB 1.493 32.918 31.823 -0.663 0.000 0.983 116 V HN 0.855 nan 8.190 nan 0.000 0.460 117 c N 5.723 124.332 118.600 0.014 0.000 2.294 117 c HA 0.621 5.190 4.570 -0.002 0.000 0.319 117 c C 0.677 174.706 174.090 -0.102 0.000 1.164 117 c CA -0.584 55.668 56.329 -0.129 0.000 1.497 117 c CB -0.475 41.841 42.510 -0.323 0.000 2.061 117 c HN 1.009 nan 8.230 nan 0.000 0.438 118 S N 5.032 120.681 115.700 -0.085 0.000 2.457 118 S HA 0.751 5.220 4.470 -0.002 0.000 0.289 118 S C -0.764 173.862 174.600 0.044 0.000 1.163 118 S CA -0.488 57.733 58.200 0.034 0.000 1.078 118 S CB 1.275 64.562 63.200 0.144 0.000 0.987 118 S HN 0.625 nan 8.310 nan 0.000 0.482 119 V N 3.938 123.900 119.914 0.080 0.000 2.407 119 V HA 0.707 4.826 4.120 -0.002 0.000 0.291 119 V C -0.127 176.138 176.094 0.286 0.000 1.018 119 V CA -0.458 61.900 62.300 0.097 0.000 0.842 119 V CB 0.945 32.754 31.823 -0.024 0.000 0.996 119 V HN 1.125 nan 8.190 nan 0.000 0.426 120 S N 2.171 118.021 115.700 0.250 0.000 2.595 120 S HA 0.871 5.340 4.470 -0.002 0.000 0.281 120 S C 0.533 175.267 174.600 0.224 0.000 1.117 120 S CA -0.050 58.291 58.200 0.236 0.000 0.873 120 S CB 2.043 65.322 63.200 0.132 0.000 1.108 120 S HN 1.998 nan 8.310 nan 0.000 0.477 121 G N 0.361 109.240 108.800 0.132 0.000 2.175 121 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 121 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 121 G C -0.164 174.849 174.900 0.188 0.000 0.982 121 G CA 0.105 45.278 45.100 0.121 0.000 0.641 121 G HN 1.467 nan 8.290 nan 0.000 0.527 122 F N -0.545 119.447 119.950 0.071 0.000 2.375 122 F HA 0.850 5.376 4.527 -0.002 0.000 0.313 122 F C -0.069 175.924 175.800 0.323 0.000 1.176 122 F CA -2.244 55.790 58.000 0.056 0.000 1.142 122 F CB 0.636 39.413 39.000 -0.371 0.000 1.275 122 F HN 0.222 nan 8.300 nan 0.000 0.544 123 Y N 0.794 121.394 120.300 0.500 0.000 2.474 123 Y HA 0.440 4.989 4.550 -0.001 0.000 0.326 123 Y C -3.046 173.176 175.900 0.537 0.000 1.160 123 Y CA -2.550 55.844 58.100 0.489 0.000 1.056 123 Y CB 1.994 40.686 38.460 0.386 0.000 1.330 123 Y HN 0.433 nan 8.280 nan 0.000 0.447 124 P HA 0.227 nan 4.420 nan 0.000 0.274 124 P C 0.515 177.635 177.300 -0.300 0.000 1.260 124 P CA 0.448 63.223 63.100 -0.542 0.000 0.793 124 P CB 0.871 32.407 31.700 -0.274 0.000 1.048 125 G N -0.604 107.701 108.800 -0.826 0.000 2.509 125 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.218 125 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.218 125 G C 0.691 175.401 174.900 -0.316 0.000 1.124 125 G CA 0.411 44.769 45.100 -1.236 0.000 0.776 125 G HN 0.568 nan 8.290 nan 0.000 0.547 126 S N 0.074 115.667 115.700 -0.178 0.000 2.455 126 S HA 0.532 5.001 4.470 -0.002 0.000 0.278 126 S C -0.345 174.265 174.600 0.016 0.000 1.216 126 S CA -0.532 57.617 58.200 -0.085 0.000 1.055 126 S CB 0.063 63.193 63.200 -0.117 0.000 0.939 126 S HN 0.303 nan 8.310 nan 0.000 0.494 127 I N 3.230 123.802 120.570 0.004 0.000 3.181 127 I HA 0.539 4.708 4.170 -0.002 0.000 0.311 127 I C -1.765 174.306 176.117 -0.078 0.000 1.287 127 I CA -0.713 60.568 61.300 -0.031 0.000 0.958 127 I CB 2.098 39.905 38.000 -0.322 0.000 1.294 127 I HN 0.572 nan 8.210 nan 0.000 0.467 128 E N 3.928 124.071 120.200 -0.094 0.000 2.263 128 E HA 0.487 4.836 4.350 -0.002 0.000 0.268 128 E C -1.624 174.915 176.600 -0.101 0.000 0.884 128 E CA -0.726 55.630 56.400 -0.075 0.000 0.766 128 E CB 2.856 32.530 29.700 -0.043 0.000 1.196 128 E HN 0.281 nan 8.360 nan 0.000 0.416 129 V N 3.608 123.459 119.914 -0.105 0.000 2.378 129 V HA 0.457 4.576 4.120 -0.002 0.000 0.288 129 V C -0.139 175.868 176.094 -0.145 0.000 1.016 129 V CA -0.628 61.580 62.300 -0.154 0.000 0.840 129 V CB 1.202 32.921 31.823 -0.173 0.000 0.994 129 V HN 0.570 nan 8.190 nan 0.000 0.431 130 R N 2.782 123.178 120.500 -0.174 0.000 2.803 130 R HA 0.579 4.917 4.340 -0.002 0.000 0.276 130 R C -1.604 174.513 176.300 -0.305 0.000 0.978 130 R CA -0.572 55.409 56.100 -0.198 0.000 0.939 130 R CB 2.437 32.611 30.300 -0.210 0.000 1.179 130 R HN 0.601 nan 8.270 nan 0.000 0.472 131 W N 1.328 122.436 121.300 -0.321 0.000 2.639 131 W HA 0.501 5.160 4.660 -0.002 0.000 0.347 131 W C -0.767 175.453 176.519 -0.498 0.000 1.067 131 W CA -0.251 56.969 57.345 -0.208 0.000 1.218 131 W CB 1.170 30.572 29.460 -0.097 0.000 1.393 131 W HN 0.315 nan 8.180 nan 0.000 0.557 132 F N 2.071 122.258 119.950 0.395 0.000 2.556 132 F HA 0.453 4.979 4.527 -0.002 0.000 0.314 132 F C 0.030 175.971 175.800 0.235 0.000 1.106 132 F CA -1.289 56.849 58.000 0.230 0.000 0.911 132 F CB 1.879 40.955 39.000 0.126 0.000 1.190 132 F HN 0.045 nan 8.300 nan 0.000 0.448 133 R N 3.339 123.986 120.500 0.246 0.000 2.358 133 R HA 0.306 4.645 4.340 -0.002 0.000 0.309 133 R C -0.772 175.507 176.300 -0.035 0.000 1.026 133 R CA -0.242 55.849 56.100 -0.015 0.000 0.909 133 R CB 0.337 30.622 30.300 -0.024 0.000 1.153 133 R HN 0.870 nan 8.270 nan 0.000 0.515 134 N N 2.973 121.628 118.700 -0.075 0.000 2.753 134 N HA -0.168 4.571 4.740 -0.002 0.000 0.252 134 N C 0.680 176.210 175.510 0.032 0.000 1.071 134 N CA 1.325 54.349 53.050 -0.042 0.000 0.690 134 N CB -1.116 37.331 38.487 -0.066 0.000 0.906 134 N HN 1.070 nan 8.380 nan 0.000 0.552 135 G N -0.852 107.991 108.800 0.072 0.000 2.284 135 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.268 135 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.268 135 G C -0.001 175.012 174.900 0.188 0.000 0.980 135 G CA 0.983 46.113 45.100 0.051 0.000 0.631 135 G HN 0.510 nan 8.290 nan 0.000 0.548 136 Q N 0.725 120.665 119.800 0.233 0.000 2.314 136 Q HA 0.391 4.730 4.340 -0.002 0.000 0.259 136 Q C 0.322 176.517 176.000 0.325 0.000 0.951 136 Q CA -0.433 55.523 55.803 0.255 0.000 0.909 136 Q CB 1.581 30.392 28.738 0.122 0.000 1.236 136 Q HN 0.699 nan 8.270 nan 0.000 0.444 137 E N 2.453 122.866 120.200 0.354 0.000 2.502 137 E HA -0.111 4.238 4.350 -0.002 0.000 0.261 137 E C -0.613 175.933 176.600 -0.089 0.000 0.974 137 E CA 0.426 56.724 56.400 -0.171 0.000 0.936 137 E CB 0.625 30.178 29.700 -0.245 0.000 0.926 137 E HN 0.226 nan 8.360 nan 0.000 0.459 138 E N 4.336 124.459 120.200 -0.128 0.000 2.102 138 E HA 0.103 4.452 4.350 -0.002 0.000 0.263 138 E C -0.282 176.288 176.600 -0.050 0.000 0.894 138 E CA -0.267 56.112 56.400 -0.035 0.000 0.746 138 E CB 1.368 31.080 29.700 0.021 0.000 1.129 138 E HN 0.522 nan 8.360 nan 0.000 0.416 139 K N 0.940 121.315 120.400 -0.043 0.000 2.314 139 K HA 0.157 4.476 4.320 -0.002 0.000 0.198 139 K C 0.727 177.310 176.600 -0.028 0.000 1.045 139 K CA 0.235 56.502 56.287 -0.034 0.000 0.988 139 K CB 0.592 33.076 32.500 -0.027 0.000 0.783 139 K HN 0.310 nan 8.250 nan 0.000 0.484 140 A N -0.051 122.749 122.820 -0.033 0.000 2.282 140 A HA 0.558 4.877 4.320 -0.002 0.000 0.319 140 A C 0.721 178.266 177.584 -0.065 0.000 1.121 140 A CA 0.131 52.145 52.037 -0.039 0.000 0.836 140 A CB 0.557 19.538 19.000 -0.031 0.000 1.146 140 A HN 0.345 nan 8.150 nan 0.000 0.494 141 G N -0.403 108.357 108.800 -0.067 0.000 2.160 141 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.251 141 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.251 141 G C 0.016 174.840 174.900 -0.127 0.000 1.008 141 G CA 0.245 45.289 45.100 -0.094 0.000 0.724 141 G HN 1.425 nan 8.290 nan 0.000 0.514 142 V N 0.596 120.457 119.914 -0.088 0.000 2.348 142 V HA 0.506 4.625 4.120 -0.002 0.000 0.270 142 V C 0.521 176.598 176.094 -0.030 0.000 1.037 142 V CA -0.694 61.567 62.300 -0.065 0.000 0.872 142 V CB 1.741 33.568 31.823 0.006 0.000 1.002 142 V HN 0.210 nan 8.190 nan 0.000 0.464 143 V N 4.748 124.642 119.914 -0.034 0.000 2.313 143 V HA 0.416 4.535 4.120 -0.002 0.000 0.278 143 V C 0.330 176.433 176.094 0.016 0.000 1.017 143 V CA 0.021 62.312 62.300 -0.016 0.000 0.823 143 V CB 1.488 33.288 31.823 -0.037 0.000 1.010 143 V HN 0.887 nan 8.190 nan 0.000 0.443 144 S N 3.005 118.721 115.700 0.027 0.000 2.593 144 S HA 0.401 4.870 4.470 -0.002 0.000 0.297 144 S C 1.239 175.862 174.600 0.038 0.000 1.112 144 S CA 0.190 58.416 58.200 0.044 0.000 1.043 144 S CB 1.879 65.109 63.200 0.051 0.000 1.054 144 S HN 0.915 nan 8.310 nan 0.000 0.516 145 T N 0.770 115.353 114.554 0.048 0.000 3.100 145 T HA 0.453 4.802 4.350 -0.002 0.000 0.253 145 T C 1.156 175.887 174.700 0.051 0.000 1.118 145 T CA 0.624 62.751 62.100 0.046 0.000 1.058 145 T CB -1.039 67.860 68.868 0.052 0.000 0.953 145 T HN 1.732 nan 8.240 nan 0.000 0.515 146 G N 1.218 110.052 108.800 0.057 0.000 2.860 146 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.553 146 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.553 146 G C -0.626 174.328 174.900 0.090 0.000 1.439 146 G CA -0.466 44.670 45.100 0.061 0.000 0.879 146 G HN 0.735 nan 8.290 nan 0.000 0.545 147 L N -0.132 121.153 121.223 0.103 0.000 2.461 147 L HA 0.690 5.029 4.340 -0.002 0.000 0.272 147 L C 0.514 177.479 176.870 0.159 0.000 1.197 147 L CA 0.204 55.139 54.840 0.158 0.000 0.836 147 L CB 0.485 42.625 42.059 0.135 0.000 1.105 147 L HN 0.502 nan 8.230 nan 0.000 0.477 148 I N 4.256 124.932 120.570 0.176 0.000 2.478 148 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 148 I C -0.664 175.438 176.117 -0.025 0.000 1.042 148 I CA -0.503 60.840 61.300 0.072 0.000 1.067 148 I CB 1.772 39.792 38.000 0.033 0.000 1.233 148 I HN 0.574 nan 8.210 nan 0.000 0.431 149 Q N 5.148 124.853 119.800 -0.158 0.000 2.331 149 Q HA 0.280 4.619 4.340 -0.002 0.000 0.257 149 Q C 0.352 176.147 176.000 -0.343 0.000 0.957 149 Q CA -0.452 55.044 55.803 -0.511 0.000 0.923 149 Q CB 0.907 29.367 28.738 -0.464 0.000 1.212 149 Q HN 0.527 nan 8.270 nan 0.000 0.443 150 N N 2.890 121.377 118.700 -0.355 0.000 2.512 150 N HA -0.018 4.720 4.740 -0.002 0.000 0.183 150 N C 0.873 176.282 175.510 -0.169 0.000 1.073 150 N CA 0.979 53.908 53.050 -0.201 0.000 0.911 150 N CB 0.291 38.688 38.487 -0.150 0.000 0.964 150 N HN 0.921 nan 8.380 nan 0.000 0.447 151 G N 1.527 110.188 108.800 -0.232 0.000 2.159 151 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 151 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 151 G C 0.142 174.968 174.900 -0.123 0.000 0.977 151 G CA 0.661 45.648 45.100 -0.188 0.000 0.652 151 G HN 0.555 nan 8.290 nan 0.000 0.531 152 D N -2.127 118.225 120.400 -0.080 0.000 2.535 152 D HA 0.271 4.910 4.640 -0.002 0.000 0.229 152 D C 0.705 177.149 176.300 0.239 0.000 1.238 152 D CA -0.639 53.406 54.000 0.075 0.000 0.824 152 D CB -0.647 40.177 40.800 0.040 0.000 1.045 152 D HN 0.745 nan 8.370 nan 0.000 0.500 153 W N 0.557 121.788 121.300 -0.115 0.000 2.960 153 W HA -0.197 4.462 4.660 -0.001 0.000 0.328 153 W C -0.264 176.269 176.519 0.022 0.000 1.274 153 W CA 0.672 57.947 57.345 -0.117 0.000 0.611 153 W CB -2.523 26.782 29.460 -0.257 0.000 2.359 153 W HN 0.288 nan 8.180 nan 0.000 1.197 154 T N -3.013 111.613 114.554 0.121 0.000 2.923 154 T HA 0.787 5.136 4.350 -0.002 0.000 0.311 154 T C -0.557 174.001 174.700 -0.237 0.000 1.183 154 T CA -0.889 61.278 62.100 0.111 0.000 1.020 154 T CB 2.111 71.011 68.868 0.054 0.000 1.165 154 T HN -0.062 nan 8.240 nan 0.000 0.482 155 F N 0.961 120.657 119.950 -0.423 0.000 2.585 155 F HA 0.803 5.329 4.527 -0.002 0.000 0.350 155 F C 0.432 175.779 175.800 -0.755 0.000 1.074 155 F CA -0.552 57.059 58.000 -0.648 0.000 1.032 155 F CB 1.869 40.290 39.000 -0.966 0.000 1.330 155 F HN 0.957 nan 8.300 nan 0.000 0.495 156 Q N -0.485 119.173 119.800 -0.237 0.000 2.578 156 Q HA 0.629 4.968 4.340 -0.002 0.000 0.284 156 Q C -1.747 174.346 176.000 0.155 0.000 0.960 156 Q CA -0.939 54.867 55.803 0.004 0.000 0.809 156 Q CB 2.439 31.187 28.738 0.018 0.000 1.462 156 Q HN 0.668 nan 8.270 nan 0.000 0.392 157 T N 0.683 115.378 114.554 0.235 0.000 2.886 157 T HA 0.585 4.934 4.350 -0.002 0.000 0.330 157 T C -2.204 172.576 174.700 0.132 0.000 1.488 157 T CA -0.455 61.753 62.100 0.181 0.000 1.054 157 T CB 1.553 70.555 68.868 0.224 0.000 1.348 157 T HN 0.501 nan 8.240 nan 0.000 0.489 158 L N 3.333 124.613 121.223 0.095 0.000 2.356 158 L HA 0.748 5.087 4.340 -0.002 0.000 0.277 158 L C -0.757 176.157 176.870 0.074 0.000 0.996 158 L CA -0.569 54.314 54.840 0.073 0.000 0.822 158 L CB 2.135 44.235 42.059 0.068 0.000 1.256 158 L HN 0.508 nan 8.230 nan 0.000 0.413 159 V N 4.686 124.656 119.914 0.093 0.000 2.349 159 V HA 0.486 4.604 4.120 -0.002 0.000 0.284 159 V C 0.011 176.306 176.094 0.334 0.000 1.014 159 V CA -0.491 61.913 62.300 0.175 0.000 0.826 159 V CB 1.239 33.150 31.823 0.147 0.000 1.009 159 V HN 0.695 nan 8.190 nan 0.000 0.431 160 M N 5.271 124.962 119.600 0.152 0.000 2.367 160 M HA 0.651 5.130 4.480 -0.002 0.000 0.339 160 M C -0.914 175.215 176.300 -0.286 0.000 1.177 160 M CA -0.715 54.566 55.300 -0.031 0.000 1.068 160 M CB 1.977 34.522 32.600 -0.092 0.000 1.602 160 M HN 0.438 nan 8.290 nan 0.000 0.457 161 L N 2.267 123.067 121.223 -0.704 0.000 2.356 161 L HA 0.416 4.755 4.340 -0.002 0.000 0.277 161 L C -0.818 175.711 176.870 -0.569 0.000 0.996 161 L CA -0.115 54.215 54.840 -0.850 0.000 0.822 161 L CB 1.662 42.766 42.059 -1.591 0.000 1.256 161 L HN 0.633 nan 8.230 nan 0.000 0.413 162 E N 3.642 123.629 120.200 -0.356 0.000 2.194 162 E HA 0.462 4.811 4.350 -0.002 0.000 0.284 162 E C -0.559 175.908 176.600 -0.222 0.000 1.035 162 E CA -0.346 55.911 56.400 -0.239 0.000 0.836 162 E CB 0.779 30.390 29.700 -0.147 0.000 1.070 162 E HN 0.695 nan 8.360 nan 0.000 0.401 163 T N -1.688 112.740 114.554 -0.210 0.000 2.864 163 T HA 0.555 4.904 4.350 -0.002 0.000 0.289 163 T C -0.310 174.381 174.700 -0.015 0.000 1.082 163 T CA -0.839 61.185 62.100 -0.126 0.000 1.009 163 T CB 1.494 70.204 68.868 -0.263 0.000 1.234 163 T HN 0.161 nan 8.240 nan 0.000 0.526 164 V N 2.757 122.703 119.914 0.054 0.000 2.558 164 V HA 0.371 4.490 4.120 -0.002 0.000 0.261 164 V C -2.524 173.644 176.094 0.124 0.000 0.958 164 V CA -1.555 60.791 62.300 0.076 0.000 0.852 164 V CB 1.205 33.064 31.823 0.060 0.000 1.067 164 V HN 0.823 nan 8.190 nan 0.000 0.468 165 P HA 0.250 nan 4.420 nan 0.000 0.267 165 P C -0.607 176.800 177.300 0.177 0.000 1.209 165 P CA -0.072 63.197 63.100 0.283 0.000 0.763 165 P CB 0.915 32.870 31.700 0.424 0.000 0.816 166 R N 1.698 122.290 120.500 0.153 0.000 2.668 166 R HA 0.396 4.735 4.340 -0.002 0.000 0.279 166 R C 0.488 176.831 176.300 0.071 0.000 0.976 166 R CA -0.798 55.349 56.100 0.078 0.000 0.978 166 R CB 0.833 31.163 30.300 0.050 0.000 1.133 166 R HN 0.462 nan 8.270 nan 0.000 0.484 167 S N 0.045 115.765 115.700 0.034 0.000 2.560 167 S HA 0.157 4.626 4.470 -0.002 0.000 0.276 167 S C 1.426 176.020 174.600 -0.011 0.000 1.350 167 S CA 0.443 58.645 58.200 0.004 0.000 1.024 167 S CB 0.173 63.369 63.200 -0.007 0.000 0.864 167 S HN 0.894 nan 8.310 nan 0.000 0.536 168 G N 0.384 109.160 108.800 -0.039 0.000 2.322 168 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.264 168 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.264 168 G C -0.082 174.786 174.900 -0.053 0.000 0.992 168 G CA 0.612 45.684 45.100 -0.047 0.000 0.624 168 G HN 0.783 nan 8.290 nan 0.000 0.543 169 E N 0.245 120.421 120.200 -0.039 0.000 2.415 169 E HA 0.341 4.690 4.350 -0.002 0.000 0.263 169 E C -0.225 176.286 176.600 -0.149 0.000 0.995 169 E CA 0.056 56.385 56.400 -0.117 0.000 0.915 169 E CB 2.023 31.657 29.700 -0.111 0.000 0.951 169 E HN 0.234 nan 8.360 nan 0.000 0.449 170 V N 6.000 125.803 119.914 -0.184 0.000 2.347 170 V HA 0.237 4.356 4.120 -0.002 0.000 0.280 170 V C -1.395 174.682 176.094 -0.029 0.000 1.021 170 V CA -0.489 61.782 62.300 -0.048 0.000 0.847 170 V CB 0.228 32.051 31.823 -0.000 0.000 0.990 170 V HN 0.482 nan 8.190 nan 0.000 0.444 171 Y N 3.840 124.349 120.300 0.349 0.000 2.320 171 Y HA 0.638 5.187 4.550 -0.002 0.000 0.334 171 Y C 0.821 176.975 175.900 0.423 0.000 1.055 171 Y CA -0.390 57.973 58.100 0.440 0.000 1.143 171 Y CB 2.013 40.801 38.460 0.547 0.000 1.193 171 Y HN 0.555 nan 8.280 nan 0.000 0.477 172 T N 2.334 117.218 114.554 0.549 0.000 2.876 172 T HA 0.343 4.692 4.350 -0.002 0.000 0.289 172 T C -1.309 173.512 174.700 0.201 0.000 1.014 172 T CA -0.599 61.703 62.100 0.338 0.000 0.986 172 T CB 1.309 70.335 68.868 0.263 0.000 1.021 172 T HN 0.725 nan 8.240 nan 0.000 0.458 173 c N 3.456 122.002 118.600 -0.090 0.000 2.301 173 c HA 0.592 5.161 4.570 -0.002 0.000 0.323 173 c C -0.150 173.832 174.090 -0.181 0.000 1.265 173 c CA -0.402 55.656 56.329 -0.451 0.000 1.503 173 c CB -0.045 42.033 42.510 -0.720 0.000 2.195 173 c HN 0.951 nan 8.230 nan 0.000 0.477 174 Q N 4.537 124.277 119.800 -0.099 0.000 2.333 174 Q HA 0.658 4.997 4.340 -0.002 0.000 0.265 174 Q C -1.412 174.541 176.000 -0.078 0.000 0.989 174 Q CA -0.347 55.452 55.803 -0.007 0.000 0.842 174 Q CB 1.457 30.310 28.738 0.192 0.000 1.262 174 Q HN 0.694 nan 8.270 nan 0.000 0.451 175 V N 4.057 123.914 119.914 -0.094 0.000 2.459 175 V HA 0.385 4.503 4.120 -0.002 0.000 0.295 175 V C -0.668 175.381 176.094 -0.075 0.000 1.029 175 V CA -0.644 61.583 62.300 -0.123 0.000 0.874 175 V CB 1.785 33.501 31.823 -0.179 0.000 0.985 175 V HN 0.811 nan 8.190 nan 0.000 0.438 176 E N 3.480 123.641 120.200 -0.065 0.000 2.176 176 E HA 0.536 4.885 4.350 -0.002 0.000 0.267 176 E C -1.011 175.592 176.600 0.005 0.000 0.893 176 E CA -0.495 55.889 56.400 -0.026 0.000 0.761 176 E CB 1.675 31.362 29.700 -0.022 0.000 1.133 176 E HN 0.739 nan 8.360 nan 0.000 0.409 177 H N 3.647 122.648 119.070 -0.114 0.000 2.974 177 H HA 0.171 4.726 4.556 -0.002 0.000 0.366 177 H C -2.069 173.226 175.328 -0.055 0.000 1.155 177 H CA -2.203 53.773 56.048 -0.120 0.000 1.186 177 H CB 2.314 31.974 29.762 -0.169 0.000 1.799 177 H HN 0.350 nan 8.280 nan 0.000 0.541 178 P HA -0.177 nan 4.420 nan 0.000 0.220 178 P C 1.102 178.313 177.300 -0.148 0.000 1.144 178 P CA 1.320 64.252 63.100 -0.280 0.000 0.800 178 P CB 0.136 31.648 31.700 -0.313 0.000 0.772 179 S N -1.811 113.830 115.700 -0.097 0.000 2.603 179 S HA 0.106 4.575 4.470 -0.002 0.000 0.229 179 S C 0.685 175.345 174.600 0.100 0.000 0.972 179 S CA -0.115 58.154 58.200 0.115 0.000 0.935 179 S CB -0.615 62.803 63.200 0.363 0.000 0.769 179 S HN -0.047 nan 8.310 nan 0.000 0.536 180 V N 1.111 121.062 119.914 0.061 0.000 3.049 180 V HA 0.380 4.498 4.120 -0.002 0.000 0.309 180 V C 1.281 177.384 176.094 0.015 0.000 1.148 180 V CA -0.216 62.111 62.300 0.044 0.000 0.990 180 V CB 2.207 34.061 31.823 0.053 0.000 1.039 180 V HN 0.475 nan 8.190 nan 0.000 0.430 181 T N -0.754 113.806 114.554 0.010 0.000 2.781 181 T HA 0.034 4.383 4.350 -0.002 0.000 0.252 181 T C 0.828 175.526 174.700 -0.003 0.000 1.039 181 T CA 0.953 63.054 62.100 0.001 0.000 1.147 181 T CB -0.071 68.798 68.868 0.002 0.000 0.865 181 T HN 0.861 nan 8.240 nan 0.000 0.423 182 S N 2.952 118.650 115.700 -0.003 0.000 2.454 182 S HA 0.567 5.036 4.470 -0.002 0.000 0.306 182 S C -2.910 171.684 174.600 -0.010 0.000 1.100 182 S CA -1.657 56.538 58.200 -0.009 0.000 1.087 182 S CB 1.185 64.377 63.200 -0.012 0.000 1.019 182 S HN 0.334 nan 8.310 nan 0.000 0.480 183 P HA -0.044 nan 4.420 nan 0.000 0.263 183 P C -0.641 176.645 177.300 -0.023 0.000 1.162 183 P CA 0.128 63.217 63.100 -0.018 0.000 0.758 183 P CB 0.272 31.961 31.700 -0.018 0.000 0.773 184 L N 2.840 124.045 121.223 -0.030 0.000 2.350 184 L HA 0.415 4.753 4.340 -0.002 0.000 0.275 184 L C 1.325 178.171 176.870 -0.042 0.000 1.099 184 L CA -0.082 54.738 54.840 -0.033 0.000 0.808 184 L CB 0.942 42.974 42.059 -0.044 0.000 1.149 184 L HN 0.528 nan 8.230 nan 0.000 0.442 185 T N -0.236 114.299 114.554 -0.031 0.000 2.901 185 T HA 0.719 5.068 4.350 -0.002 0.000 0.293 185 T C -0.795 173.898 174.700 -0.012 0.000 1.084 185 T CA -0.904 61.180 62.100 -0.027 0.000 1.008 185 T CB 2.203 71.057 68.868 -0.023 0.000 1.170 185 T HN 0.397 nan 8.240 nan 0.000 0.509 186 V N 0.937 120.854 119.914 0.004 0.000 2.766 186 V HA 0.363 4.482 4.120 -0.002 0.000 0.286 186 V C -1.199 174.959 176.094 0.107 0.000 1.237 186 V CA -0.497 61.828 62.300 0.042 0.000 0.934 186 V CB 1.462 33.297 31.823 0.020 0.000 1.068 186 V HN 1.076 nan 8.190 nan 0.000 0.451 187 E N 4.645 124.932 120.200 0.146 0.000 2.314 187 E HA 0.539 4.887 4.350 -0.002 0.000 0.262 187 E C -1.317 175.493 176.600 0.350 0.000 1.093 187 E CA -0.482 56.056 56.400 0.231 0.000 0.908 187 E CB 1.741 31.532 29.700 0.151 0.000 1.091 187 E HN 0.663 nan 8.360 nan 0.000 0.425 188 W N 2.225 123.649 121.300 0.207 0.000 3.132 188 W HA 0.201 4.859 4.660 -0.002 0.000 0.337 188 W C -1.125 175.538 176.519 0.240 0.000 1.082 188 W CA -0.708 56.762 57.345 0.209 0.000 1.242 188 W CB 0.904 30.504 29.460 0.233 0.000 1.354 188 W HN 0.436 nan 8.180 nan 0.000 0.461 189 R N 4.692 124.865 120.500 -0.545 0.000 2.410 189 R HA 0.815 5.154 4.340 -0.002 0.000 0.288 189 R C -0.009 175.655 176.300 -1.060 0.000 1.051 189 R CA -0.238 55.535 56.100 -0.544 0.000 1.021 189 R CB 1.292 31.372 30.300 -0.366 0.000 1.032 189 R HN 0.509 nan 8.270 nan 0.000 0.481 190 A N 0.000 122.484 122.820 -0.561 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 51.760 52.037 -0.462 0.000 0.836 190 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486