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 1tw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMKXXXXXXX XXXXXXXXXX XTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 V N 2.375 122.302 119.914 0.021 0.000 2.814 2 V HA -0.002 4.107 4.120 -0.019 0.000 0.307 2 V C -0.727 175.313 176.094 -0.090 0.000 1.089 2 V CA 1.011 63.268 62.300 -0.071 0.000 1.212 2 V CB 0.263 32.016 31.823 -0.118 0.000 0.912 2 V HN 0.874 nan 8.190 nan 0.000 0.497 3 H N 5.602 124.510 119.070 -0.270 0.000 2.589 3 H HA 0.559 5.104 4.556 -0.019 0.000 0.335 3 H C -1.524 173.658 175.328 -0.243 0.000 1.019 3 H CA -0.499 55.446 56.048 -0.171 0.000 1.213 3 H CB 0.970 30.686 29.762 -0.076 0.000 1.472 3 H HN 0.679 nan 8.280 nan 0.000 0.508 4 Y N 3.562 123.635 120.300 -0.379 0.000 2.352 4 Y HA 0.323 4.858 4.550 -0.025 0.000 0.339 4 Y C -0.047 175.641 175.900 -0.353 0.000 0.992 4 Y CA -0.796 57.196 58.100 -0.181 0.000 1.100 4 Y CB 1.649 40.100 38.460 -0.015 0.000 1.192 4 Y HN 0.535 nan 8.280 nan 0.000 0.458 5 K N 3.527 123.954 120.400 0.044 0.000 2.397 5 K HA 0.662 4.971 4.320 -0.019 0.000 0.253 5 K C -2.139 174.575 176.600 0.190 0.000 0.932 5 K CA -0.853 55.486 56.287 0.086 0.000 0.795 5 K CB 1.279 33.859 32.500 0.133 0.000 1.159 5 K HN 0.632 nan 8.250 nan 0.000 0.424 6 L N 3.447 124.805 121.223 0.226 0.000 2.325 6 L HA 0.491 4.819 4.340 -0.019 0.000 0.281 6 L C -1.254 175.717 176.870 0.169 0.000 1.004 6 L CA 0.168 55.135 54.840 0.211 0.000 0.823 6 L CB 2.001 44.214 42.059 0.256 0.000 1.236 6 L HN 0.652 nan 8.230 nan 0.000 0.415 7 T N 5.067 119.685 114.554 0.106 0.000 2.771 7 T HA 0.529 4.867 4.350 -0.019 0.000 0.281 7 T C -1.285 173.422 174.700 0.011 0.000 0.982 7 T CA -0.012 62.123 62.100 0.059 0.000 0.978 7 T CB 0.796 69.693 68.868 0.049 0.000 0.930 7 T HN 0.549 nan 8.240 nan 0.000 0.447 8 Y N 2.184 122.380 120.300 -0.173 0.000 2.967 8 Y HA 0.624 5.164 4.550 -0.017 0.000 0.311 8 Y C -1.480 174.212 175.900 -0.346 0.000 1.555 8 Y CA -2.096 55.806 58.100 -0.330 0.000 1.084 8 Y CB 0.707 39.092 38.460 -0.126 0.000 1.508 8 Y HN 0.517 nan 8.280 nan 0.000 0.457 9 F N 1.179 120.620 119.950 -0.850 0.000 2.368 9 F HA 0.236 4.752 4.527 -0.018 0.000 0.308 9 F C 0.832 176.551 175.800 -0.136 0.000 1.198 9 F CA -0.421 57.315 58.000 -0.442 0.000 1.130 9 F CB 0.137 38.842 39.000 -0.491 0.000 1.300 9 F HN 0.383 nan 8.300 nan 0.000 0.537 10 N N 0.472 119.290 118.700 0.196 0.000 3.124 10 N HA 0.404 5.132 4.740 -0.019 0.000 0.284 10 N C -0.541 174.852 175.510 -0.195 0.000 1.209 10 N CA 0.132 53.220 53.050 0.063 0.000 1.149 10 N CB -0.433 38.102 38.487 0.080 0.000 1.434 10 N HN 0.773 nan 8.380 nan 0.000 0.529 11 G N 0.707 109.359 108.800 -0.246 0.000 2.506 11 G HA2 0.186 4.135 3.960 -0.019 0.000 0.292 11 G HA3 0.186 4.135 3.960 -0.019 0.000 0.292 11 G C 0.253 175.084 174.900 -0.115 0.000 1.425 11 G CA -0.696 43.997 45.100 -0.679 0.000 0.788 11 G HN 0.293 nan 8.290 nan 0.000 0.490 12 R N -0.151 120.274 120.500 -0.125 0.000 2.078 12 R HA 0.239 4.567 4.340 -0.019 0.000 0.224 12 R C 2.236 178.670 176.300 0.222 0.000 1.149 12 R CA 1.475 57.633 56.100 0.098 0.000 0.916 12 R CB -0.897 29.447 30.300 0.075 0.000 0.821 12 R HN 1.299 nan 8.270 nan 0.000 0.434 13 G N 0.329 109.309 108.800 0.300 0.000 2.632 13 G HA2 -0.419 3.529 3.960 -0.019 0.000 0.322 13 G HA3 -0.419 3.529 3.960 -0.019 0.000 0.322 13 G C 0.801 175.780 174.900 0.131 0.000 1.326 13 G CA 0.836 46.174 45.100 0.398 0.000 0.986 13 G HN 0.568 nan 8.290 nan 0.000 0.541 14 A N -0.301 122.502 122.820 -0.028 0.000 2.208 14 A HA 0.481 4.789 4.320 -0.019 0.000 0.209 14 A C 2.476 179.713 177.584 -0.578 0.000 1.161 14 A CA 1.777 53.674 52.037 -0.233 0.000 0.782 14 A CB -0.416 18.522 19.000 -0.103 0.000 0.816 14 A HN 1.928 nan 8.150 nan 0.000 0.477 15 G N -0.773 107.403 108.800 -1.040 0.000 2.777 15 G HA2 0.054 4.002 3.960 -0.019 0.000 0.211 15 G HA3 0.054 4.002 3.960 -0.019 0.000 0.211 15 G C 1.235 175.997 174.900 -0.229 0.000 1.149 15 G CA 0.817 45.500 45.100 -0.694 0.000 0.785 15 G HN 0.486 nan 8.290 nan 0.000 0.536 16 E N -0.018 120.116 120.200 -0.110 0.000 2.107 16 E HA -0.094 4.244 4.350 -0.019 0.000 0.191 16 E C 2.282 178.869 176.600 -0.021 0.000 0.982 16 E CA 0.876 57.294 56.400 0.031 0.000 0.809 16 E CB -0.790 28.975 29.700 0.109 0.000 0.756 16 E HN 0.220 nan 8.360 nan 0.000 0.459 17 C N 0.002 119.271 119.300 -0.051 0.000 2.429 17 C HA -0.009 4.439 4.460 -0.019 0.000 0.277 17 C C 2.743 177.633 174.990 -0.167 0.000 1.262 17 C CA 1.415 60.397 59.018 -0.060 0.000 1.733 17 C CB -1.333 26.406 27.740 -0.001 0.000 2.010 17 C HN 0.563 nan 8.230 nan 0.000 0.483 18 A N 0.625 123.309 122.820 -0.226 0.000 1.883 18 A HA -0.197 4.112 4.320 -0.019 0.000 0.217 18 A C 2.316 179.636 177.584 -0.440 0.000 1.186 18 A CA 1.739 53.552 52.037 -0.373 0.000 0.624 18 A CB -0.678 18.137 19.000 -0.309 0.000 0.822 18 A HN 0.753 nan 8.150 nan 0.000 0.444 19 R N -0.692 119.627 120.500 -0.301 0.000 2.081 19 R HA -0.158 4.171 4.340 -0.019 0.000 0.235 19 R C 2.386 178.331 176.300 -0.592 0.000 1.131 19 R CA 1.679 57.536 56.100 -0.405 0.000 0.960 19 R CB -0.346 29.816 30.300 -0.230 0.000 0.856 19 R HN 0.693 nan 8.270 nan 0.000 0.436 20 Q N 0.048 119.592 119.800 -0.427 0.000 2.230 20 Q HA -0.054 4.274 4.340 -0.019 0.000 0.202 20 Q C 2.197 177.985 176.000 -0.353 0.000 0.963 20 Q CA 0.931 56.505 55.803 -0.381 0.000 0.866 20 Q CB 0.199 28.851 28.738 -0.144 0.000 0.931 20 Q HN 0.165 nan 8.270 nan 0.000 0.452 21 V N 0.329 120.026 119.914 -0.361 0.000 2.307 21 V HA -0.237 3.871 4.120 -0.019 0.000 0.245 21 V C 1.827 177.673 176.094 -0.413 0.000 1.045 21 V CA 1.660 63.740 62.300 -0.367 0.000 1.024 21 V CB -0.593 31.023 31.823 -0.346 0.000 0.651 21 V HN 0.246 nan 8.190 nan 0.000 0.449 22 F N 1.027 120.679 119.950 -0.496 0.000 2.120 22 F HA -0.204 4.314 4.527 -0.015 0.000 0.300 22 F C 2.440 177.976 175.800 -0.440 0.000 1.095 22 F CA 1.438 59.095 58.000 -0.571 0.000 1.249 22 F CB -1.179 37.359 39.000 -0.770 0.000 0.995 22 F HN 0.106 nan 8.300 nan 0.000 0.480 23 A N -0.147 122.524 122.820 -0.248 0.000 1.902 23 A HA -0.139 4.169 4.320 -0.019 0.000 0.217 23 A C 2.326 179.806 177.584 -0.173 0.000 1.181 23 A CA 1.269 53.183 52.037 -0.206 0.000 0.623 23 A CB -1.054 17.783 19.000 -0.272 0.000 0.818 23 A HN 0.389 nan 8.150 nan 0.000 0.443 24 L N -0.868 120.197 121.223 -0.263 0.000 2.083 24 L HA -0.195 4.134 4.340 -0.019 0.000 0.209 24 L C 2.812 179.594 176.870 -0.146 0.000 1.083 24 L CA 1.311 55.955 54.840 -0.327 0.000 0.752 24 L CB -0.373 41.236 42.059 -0.750 0.000 0.899 24 L HN 0.467 nan 8.230 nan 0.000 0.433 25 A N -1.463 121.276 122.820 -0.135 0.000 2.167 25 A HA -0.146 4.162 4.320 -0.019 0.000 0.214 25 A C 0.901 178.378 177.584 -0.177 0.000 1.151 25 A CA 0.795 52.743 52.037 -0.148 0.000 0.735 25 A CB -0.214 18.308 19.000 -0.795 0.000 0.802 25 A HN 0.571 nan 8.150 nan 0.000 0.467 26 D N -1.567 118.756 120.400 -0.128 0.000 2.723 26 D HA -0.175 4.453 4.640 -0.019 0.000 0.236 26 D C 0.007 176.249 176.300 -0.097 0.000 1.138 26 D CA 1.341 55.295 54.000 -0.077 0.000 0.676 26 D CB -1.311 39.472 40.800 -0.029 0.000 1.069 26 D HN 0.654 nan 8.370 nan 0.000 0.430 27 Q N 0.641 120.345 119.800 -0.160 0.000 2.290 27 Q HA 0.374 4.703 4.340 -0.019 0.000 0.259 27 Q C -0.510 175.464 176.000 -0.044 0.000 0.941 27 Q CA -0.535 55.193 55.803 -0.126 0.000 0.912 27 Q CB 0.901 29.451 28.738 -0.314 0.000 1.244 27 Q HN 0.128 nan 8.270 nan 0.000 0.441 28 K N 3.469 123.866 120.400 -0.005 0.000 2.350 28 K HA 0.226 4.535 4.320 -0.019 0.000 0.279 28 K C -0.831 175.733 176.600 -0.060 0.000 1.027 28 K CA -0.066 56.200 56.287 -0.035 0.000 0.969 28 K CB 0.288 32.782 32.500 -0.010 0.000 0.954 28 K HN 0.669 nan 8.250 nan 0.000 0.474 29 Y N -1.568 118.494 120.300 -0.398 0.000 2.625 29 Y HA 0.310 4.851 4.550 -0.016 0.000 0.338 29 Y C -0.925 174.794 175.900 -0.301 0.000 1.123 29 Y CA -1.587 56.212 58.100 -0.502 0.000 1.046 29 Y CB 1.040 38.806 38.460 -1.156 0.000 1.299 29 Y HN 0.542 nan 8.280 nan 0.000 0.464 30 E N 1.658 121.714 120.200 -0.240 0.000 2.105 30 E HA 0.124 4.463 4.350 -0.019 0.000 0.285 30 E C -1.361 175.181 176.600 -0.097 0.000 1.055 30 E CA -0.390 55.904 56.400 -0.178 0.000 0.843 30 E CB 0.424 30.105 29.700 -0.033 0.000 1.067 30 E HN 0.646 nan 8.360 nan 0.000 0.398 31 D N 4.463 124.731 120.400 -0.218 0.000 2.456 31 D HA 0.165 4.793 4.640 -0.019 0.000 0.219 31 D C -1.219 175.115 176.300 0.056 0.000 1.126 31 D CA -0.433 53.552 54.000 -0.025 0.000 0.890 31 D CB 0.790 41.520 40.800 -0.116 0.000 1.025 31 D HN 0.101 nan 8.370 nan 0.000 0.511 32 V N 5.341 125.320 119.914 0.108 0.000 2.383 32 V HA 0.426 4.535 4.120 -0.019 0.000 0.275 32 V C 0.476 176.634 176.094 0.106 0.000 1.036 32 V CA -0.580 61.779 62.300 0.099 0.000 0.889 32 V CB 1.240 33.128 31.823 0.109 0.000 0.985 32 V HN 0.353 nan 8.190 nan 0.000 0.459 33 R N 5.494 126.051 120.500 0.095 0.000 2.337 33 R HA 0.604 4.932 4.340 -0.019 0.000 0.319 33 R C -1.164 175.195 176.300 0.098 0.000 0.954 33 R CA -0.559 55.598 56.100 0.095 0.000 0.840 33 R CB 1.547 31.908 30.300 0.102 0.000 1.164 33 R HN 0.586 nan 8.270 nan 0.000 0.472 34 L N 1.241 122.513 121.223 0.082 0.000 2.343 34 L HA 0.414 4.742 4.340 -0.019 0.000 0.275 34 L C 0.845 177.887 176.870 0.287 0.000 1.056 34 L CA -0.591 54.346 54.840 0.162 0.000 0.804 34 L CB 1.711 43.861 42.059 0.151 0.000 1.203 34 L HN 0.437 nan 8.230 nan 0.000 0.440 35 T N -0.094 114.621 114.554 0.267 0.000 2.909 35 T HA 0.067 4.406 4.350 -0.019 0.000 0.289 35 T C 0.767 175.670 174.700 0.339 0.000 1.005 35 T CA -0.350 61.907 62.100 0.261 0.000 1.084 35 T CB 1.477 70.440 68.868 0.160 0.000 0.975 35 T HN 0.646 nan 8.240 nan 0.000 0.509 36 Q N 1.969 121.895 119.800 0.208 0.000 2.124 36 Q HA -0.224 4.104 4.340 -0.019 0.000 0.215 36 Q C 1.975 178.130 176.000 0.259 0.000 1.015 36 Q CA 2.919 58.832 55.803 0.184 0.000 0.890 36 Q CB -0.341 28.384 28.738 -0.021 0.000 0.966 36 Q HN 0.899 nan 8.270 nan 0.000 0.412 37 E N -1.688 118.610 120.200 0.164 0.000 2.038 37 E HA -0.205 4.133 4.350 -0.019 0.000 0.195 37 E C 1.775 178.461 176.600 0.143 0.000 1.000 37 E CA 1.756 58.230 56.400 0.124 0.000 0.803 37 E CB -0.391 29.360 29.700 0.084 0.000 0.750 37 E HN 0.392 nan 8.360 nan 0.000 0.448 38 T N -0.789 113.870 114.554 0.175 0.000 3.023 38 T HA -0.089 4.250 4.350 -0.019 0.000 0.266 38 T C 1.297 176.130 174.700 0.223 0.000 1.093 38 T CA 0.794 62.991 62.100 0.161 0.000 1.129 38 T CB -0.394 68.564 68.868 0.150 0.000 0.899 38 T HN 0.317 nan 8.240 nan 0.000 0.491 39 F N 1.214 121.281 119.950 0.196 0.000 2.084 39 F HA 0.055 4.570 4.527 -0.019 0.000 0.296 39 F C 2.220 178.150 175.800 0.217 0.000 1.111 39 F CA 1.206 59.355 58.000 0.249 0.000 1.224 39 F CB -1.038 38.198 39.000 0.393 0.000 0.991 39 F HN 0.008 nan 8.300 nan 0.000 0.471 40 V N 1.878 121.721 119.914 -0.117 0.000 2.392 40 V HA -0.151 3.958 4.120 -0.019 0.000 0.249 40 V C -0.758 175.151 176.094 -0.308 0.000 1.059 40 V CA 2.219 64.306 62.300 -0.355 0.000 1.051 40 V CB -1.394 30.406 31.823 -0.038 0.000 0.658 40 V HN 0.311 nan 8.190 nan 0.000 0.455 41 P HA 0.043 nan 4.420 nan 0.000 0.236 41 P C 1.427 178.620 177.300 -0.178 0.000 1.177 41 P CA 0.907 63.926 63.100 -0.136 0.000 0.773 41 P CB -0.049 31.610 31.700 -0.069 0.000 0.878 42 L N -0.985 120.100 121.223 -0.230 0.000 2.592 42 L HA 0.140 4.468 4.340 -0.019 0.000 0.227 42 L C 2.000 178.586 176.870 -0.473 0.000 1.127 42 L CA 0.268 54.930 54.840 -0.295 0.000 0.884 42 L CB -0.382 41.578 42.059 -0.166 0.000 1.065 42 L HN -0.065 nan 8.230 nan 0.000 0.457 43 K N 1.038 121.199 120.400 -0.400 0.000 2.089 43 K HA -0.223 4.086 4.320 -0.019 0.000 0.210 43 K C 2.096 178.592 176.600 -0.172 0.000 1.048 43 K CA 1.794 57.943 56.287 -0.229 0.000 0.926 43 K CB -0.199 32.179 32.500 -0.204 0.000 0.714 43 K HN 0.331 nan 8.250 nan 0.000 0.448 44 A N 0.888 123.583 122.820 -0.208 0.000 2.172 44 A HA -0.098 4.210 4.320 -0.019 0.000 0.216 44 A C 1.996 179.451 177.584 -0.216 0.000 1.154 44 A CA 1.696 53.642 52.037 -0.151 0.000 0.701 44 A CB -0.721 18.207 19.000 -0.120 0.000 0.789 44 A HN 0.505 nan 8.150 nan 0.000 0.465 45 T N -3.244 111.057 114.554 -0.421 0.000 3.118 45 T HA 0.232 4.571 4.350 -0.019 0.000 0.260 45 T C 0.261 174.706 174.700 -0.425 0.000 1.139 45 T CA 0.037 61.852 62.100 -0.475 0.000 1.085 45 T CB -0.597 67.898 68.868 -0.621 0.000 0.934 45 T HN 0.222 nan 8.240 nan 0.000 0.518 46 F N 0.850 120.791 119.950 -0.015 0.000 2.492 46 F HA 0.454 4.969 4.527 -0.019 0.000 0.327 46 F C -1.483 174.258 175.800 -0.098 0.000 1.079 46 F CA -3.149 54.844 58.000 -0.011 0.000 0.967 46 F CB 1.672 40.723 39.000 0.085 0.000 1.169 46 F HN -0.231 nan 8.300 nan 0.000 0.472 47 P HA -0.184 nan 4.420 nan 0.000 0.216 47 P C 0.393 177.291 177.300 -0.670 0.000 1.154 47 P CA 1.828 64.652 63.100 -0.459 0.000 0.865 47 P CB 0.052 31.336 31.700 -0.694 0.000 0.789 48 F N -3.236 116.800 119.950 0.143 0.000 2.764 48 F HA 0.454 4.967 4.527 -0.022 0.000 0.310 48 F C 1.350 177.250 175.800 0.167 0.000 1.124 48 F CA -0.084 57.989 58.000 0.121 0.000 1.252 48 F CB 0.063 39.118 39.000 0.091 0.000 1.010 48 F HN -0.081 nan 8.300 nan 0.000 0.518 49 G N 0.930 109.919 108.800 0.316 0.000 2.160 49 G HA2 -0.258 3.691 3.960 -0.019 0.000 0.251 49 G HA3 -0.258 3.691 3.960 -0.019 0.000 0.251 49 G C -0.141 175.066 174.900 0.512 0.000 1.008 49 G CA 0.100 45.410 45.100 0.350 0.000 0.724 49 G HN 0.446 nan 8.290 nan 0.000 0.514 50 Q N -1.965 118.121 119.800 0.477 0.000 2.553 50 Q HA 0.747 5.076 4.340 -0.019 0.000 0.293 50 Q C -0.940 175.043 176.000 -0.028 0.000 1.038 50 Q CA -0.980 55.029 55.803 0.344 0.000 0.777 50 Q CB 2.881 31.767 28.738 0.246 0.000 1.487 50 Q HN 0.239 nan 8.270 nan 0.000 0.426 51 V N 1.843 121.597 119.914 -0.267 0.000 2.815 51 V HA 0.616 4.725 4.120 -0.019 0.000 0.314 51 V C -2.302 173.766 176.094 -0.043 0.000 1.064 51 V CA -1.881 60.158 62.300 -0.435 0.000 0.952 51 V CB 2.309 33.553 31.823 -0.965 0.000 1.020 51 V HN 0.675 nan 8.190 nan 0.000 0.439 52 P HA 0.520 nan 4.420 nan 0.000 0.282 52 P C -1.550 175.681 177.300 -0.116 0.000 1.259 52 P CA -0.390 62.679 63.100 -0.051 0.000 0.826 52 P CB 1.879 33.497 31.700 -0.137 0.000 1.064 53 V N 2.104 121.941 119.914 -0.128 0.000 2.709 53 V HA 0.320 4.429 4.120 -0.019 0.000 0.308 53 V C -0.190 175.916 176.094 0.021 0.000 1.062 53 V CA -0.766 61.504 62.300 -0.051 0.000 0.901 53 V CB 2.028 33.824 31.823 -0.045 0.000 1.003 53 V HN 0.427 nan 8.190 nan 0.000 0.425 54 L N 3.703 124.951 121.223 0.042 0.000 2.322 54 L HA 0.657 4.986 4.340 -0.019 0.000 0.279 54 L C -0.180 176.748 176.870 0.097 0.000 1.036 54 L CA 0.332 55.230 54.840 0.097 0.000 0.807 54 L CB 1.603 43.717 42.059 0.092 0.000 1.226 54 L HN 0.717 nan 8.230 nan 0.000 0.433 55 E N 3.639 123.924 120.200 0.141 0.000 2.176 55 E HA 0.492 4.830 4.350 -0.019 0.000 0.267 55 E C -1.443 175.238 176.600 0.134 0.000 0.893 55 E CA -0.785 55.684 56.400 0.116 0.000 0.761 55 E CB 2.306 32.084 29.700 0.130 0.000 1.133 55 E HN 0.398 nan 8.360 nan 0.000 0.409 56 V N 3.441 123.398 119.914 0.072 0.000 2.334 56 V HA 0.094 4.202 4.120 -0.019 0.000 0.281 56 V C -0.393 175.693 176.094 -0.013 0.000 1.016 56 V CA -0.787 61.522 62.300 0.015 0.000 0.832 56 V CB 1.134 32.989 31.823 0.053 0.000 0.999 56 V HN 0.762 nan 8.190 nan 0.000 0.439 57 D N 4.548 124.940 120.400 -0.014 0.000 2.686 57 D HA -0.201 4.428 4.640 -0.019 0.000 0.235 57 D C 1.410 177.725 176.300 0.025 0.000 1.160 57 D CA 1.852 55.861 54.000 0.016 0.000 0.645 57 D CB -1.084 39.705 40.800 -0.018 0.000 1.039 57 D HN 1.369 nan 8.370 nan 0.000 0.423 58 G N -1.235 107.603 108.800 0.063 0.000 2.205 58 G HA2 -0.341 3.608 3.960 -0.019 0.000 0.261 58 G HA3 -0.341 3.608 3.960 -0.019 0.000 0.261 58 G C 0.130 175.046 174.900 0.028 0.000 0.980 58 G CA 0.275 45.404 45.100 0.047 0.000 0.632 58 G HN 0.405 nan 8.290 nan 0.000 0.533 59 Q N 0.772 120.579 119.800 0.012 0.000 2.256 59 Q HA 0.456 4.785 4.340 -0.019 0.000 0.254 59 Q C 0.349 176.343 176.000 -0.010 0.000 0.916 59 Q CA -0.080 55.718 55.803 -0.010 0.000 0.932 59 Q CB 1.162 29.880 28.738 -0.033 0.000 1.207 59 Q HN 0.663 nan 8.270 nan 0.000 0.426 60 Q N 1.465 121.259 119.800 -0.009 0.000 2.259 60 Q HA 0.514 4.843 4.340 -0.019 0.000 0.249 60 Q C -0.737 175.241 176.000 -0.037 0.000 0.914 60 Q CA -0.522 55.283 55.803 0.003 0.000 0.904 60 Q CB 1.189 29.944 28.738 0.027 0.000 1.213 60 Q HN 0.316 nan 8.270 nan 0.000 0.428 61 L N 1.734 122.935 121.223 -0.036 0.000 2.441 61 L HA 0.693 5.022 4.340 -0.019 0.000 0.270 61 L C -1.458 175.412 176.870 0.001 0.000 0.973 61 L CA -0.230 54.578 54.840 -0.054 0.000 0.842 61 L CB 1.551 43.510 42.059 -0.167 0.000 1.239 61 L HN 0.702 nan 8.230 nan 0.000 0.406 62 A N 3.548 126.409 122.820 0.068 0.000 2.269 62 A HA 0.911 5.219 4.320 -0.019 0.000 0.327 62 A C -0.981 176.672 177.584 0.115 0.000 1.112 62 A CA -0.251 51.861 52.037 0.125 0.000 0.865 62 A CB 0.823 19.985 19.000 0.271 0.000 1.227 62 A HN 0.758 nan 8.150 nan 0.000 0.498 63 Q N -0.539 119.311 119.800 0.083 0.000 2.418 63 Q HA -0.125 4.203 4.340 -0.019 0.000 0.226 63 Q C 0.881 176.864 176.000 -0.028 0.000 1.137 63 Q CA 0.697 56.518 55.803 0.030 0.000 0.438 63 Q CB -1.736 27.007 28.738 0.008 0.000 0.561 63 Q HN 1.525 nan 8.270 nan 0.000 0.320 64 S N 1.398 117.073 115.700 -0.042 0.000 2.365 64 S HA -0.284 4.175 4.470 -0.019 0.000 0.225 64 S C 1.345 175.882 174.600 -0.104 0.000 1.039 64 S CA 1.832 59.981 58.200 -0.084 0.000 1.033 64 S CB 0.005 63.159 63.200 -0.077 0.000 0.887 64 S HN 0.653 nan 8.310 nan 0.000 0.447 65 Q N 0.821 120.587 119.800 -0.058 0.000 2.172 65 Q HA 0.167 4.496 4.340 -0.019 0.000 0.200 65 Q C 2.617 178.482 176.000 -0.226 0.000 0.964 65 Q CA 1.005 56.752 55.803 -0.094 0.000 0.855 65 Q CB -0.420 28.373 28.738 0.093 0.000 0.918 65 Q HN 0.784 nan 8.270 nan 0.000 0.444 66 A N 1.012 123.756 122.820 -0.127 0.000 1.898 66 A HA -0.150 4.159 4.320 -0.019 0.000 0.216 66 A C 1.997 179.491 177.584 -0.150 0.000 1.181 66 A CA 0.959 52.927 52.037 -0.116 0.000 0.620 66 A CB -0.505 18.466 19.000 -0.049 0.000 0.819 66 A HN 0.264 nan 8.150 nan 0.000 0.442 67 I N -0.604 119.877 120.570 -0.149 0.000 2.179 67 I HA -0.322 3.836 4.170 -0.019 0.000 0.242 67 I C 2.513 178.472 176.117 -0.264 0.000 1.088 67 I CA 1.176 62.391 61.300 -0.142 0.000 1.357 67 I CB -0.498 37.425 38.000 -0.129 0.000 1.051 67 I HN 0.374 nan 8.210 nan 0.000 0.409 68 C N 0.262 119.309 119.300 -0.422 0.000 2.429 68 C HA -0.163 4.286 4.460 -0.019 0.000 0.277 68 C C 2.981 177.396 174.990 -0.958 0.000 1.262 68 C CA 0.923 59.554 59.018 -0.645 0.000 1.733 68 C CB -1.186 26.146 27.740 -0.679 0.000 2.010 68 C HN 0.460 nan 8.230 nan 0.000 0.483 69 R N -0.563 119.282 120.500 -1.093 0.000 2.075 69 R HA -0.161 4.167 4.340 -0.019 0.000 0.232 69 R C 2.312 178.323 176.300 -0.482 0.000 1.126 69 R CA 1.714 57.208 56.100 -1.010 0.000 0.963 69 R CB -0.626 29.324 30.300 -0.583 0.000 0.858 69 R HN 0.646 nan 8.270 nan 0.000 0.435 70 Y N 1.293 121.352 120.300 -0.401 0.000 2.128 70 Y HA -0.222 4.317 4.550 -0.018 0.000 0.284 70 Y C 1.823 177.537 175.900 -0.308 0.000 1.154 70 Y CA 1.864 59.800 58.100 -0.273 0.000 1.149 70 Y CB -0.329 38.012 38.460 -0.198 0.000 0.976 70 Y HN 0.040 nan 8.280 nan 0.000 0.505 71 L N -0.353 120.600 121.223 -0.451 0.000 2.056 71 L HA -0.154 4.175 4.340 -0.019 0.000 0.207 71 L C 2.814 179.465 176.870 -0.365 0.000 1.078 71 L CA 1.021 55.550 54.840 -0.518 0.000 0.749 71 L CB -1.006 40.745 42.059 -0.514 0.000 0.901 71 L HN 0.340 nan 8.230 nan 0.000 0.433 72 A N 0.277 122.913 122.820 -0.308 0.000 1.902 72 A HA -0.225 4.084 4.320 -0.019 0.000 0.217 72 A C 2.329 179.824 177.584 -0.148 0.000 1.181 72 A CA 1.728 53.716 52.037 -0.081 0.000 0.623 72 A CB -0.332 18.640 19.000 -0.047 0.000 0.818 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 K N -0.993 119.246 120.400 -0.268 0.000 2.097 73 K HA -0.073 4.235 4.320 -0.019 0.000 0.205 73 K C 2.081 178.453 176.600 -0.380 0.000 1.050 73 K CA 1.622 57.756 56.287 -0.256 0.000 0.938 73 K CB -0.340 32.026 32.500 -0.223 0.000 0.718 73 K HN 0.456 nan 8.250 nan 0.000 0.442 74 T N 0.518 114.704 114.554 -0.613 0.000 2.720 74 T HA -0.113 4.226 4.350 -0.019 0.000 0.268 74 T C 1.249 175.477 174.700 -0.786 0.000 1.037 74 T CA 1.343 62.944 62.100 -0.831 0.000 1.144 74 T CB -0.161 67.923 68.868 -1.308 0.000 0.864 74 T HN 0.167 nan 8.240 nan 0.000 0.444 75 F N -0.000 119.776 119.950 -0.289 0.000 2.695 75 F HA 0.412 4.938 4.527 -0.002 0.000 0.303 75 F C 1.703 177.090 175.800 -0.689 0.000 1.091 75 F CA -0.209 57.596 58.000 -0.325 0.000 1.300 75 F CB 0.555 39.467 39.000 -0.146 0.000 1.071 75 F HN 0.265 nan 8.300 nan 0.000 0.578 76 G N 0.380 108.891 108.800 -0.483 0.000 2.140 76 G HA2 -0.291 3.657 3.960 -0.019 0.000 0.211 76 G HA3 -0.291 3.657 3.960 -0.019 0.000 0.211 76 G C 0.035 174.509 174.900 -0.710 0.000 1.013 76 G CA -0.387 44.368 45.100 -0.574 0.000 0.705 76 G HN 0.409 nan 8.290 nan 0.000 0.508 77 F N -0.011 119.944 119.950 0.009 0.000 2.850 77 F HA 0.599 5.122 4.527 -0.007 0.000 0.329 77 F C 1.239 177.113 175.800 0.123 0.000 1.182 77 F CA 0.200 58.216 58.000 0.026 0.000 1.270 77 F CB 1.187 40.203 39.000 0.027 0.000 0.979 77 F HN 0.356 nan 8.300 nan 0.000 0.506 78 A N 0.621 123.547 122.820 0.178 0.000 2.705 78 A HA 0.661 4.970 4.320 -0.019 0.000 0.294 78 A C 0.818 178.465 177.584 0.105 0.000 1.039 78 A CA 0.033 52.215 52.037 0.242 0.000 1.005 78 A CB -0.541 18.593 19.000 0.223 0.000 1.192 78 A HN 0.578 nan 8.150 nan 0.000 0.513 79 G N -1.452 107.380 108.800 0.052 0.000 2.746 79 G HA2 0.279 4.227 3.960 -0.019 0.000 0.685 79 G HA3 0.279 4.227 3.960 -0.019 0.000 0.685 79 G C 0.675 175.580 174.900 0.008 0.000 1.350 79 G CA -0.333 44.781 45.100 0.024 0.000 0.837 79 G HN 1.522 nan 8.290 nan 0.000 0.564 80 A N -0.734 122.096 122.820 0.016 0.000 2.115 80 A HA 0.677 4.985 4.320 -0.019 0.000 0.211 80 A C 1.475 179.072 177.584 0.021 0.000 1.169 80 A CA 2.334 54.376 52.037 0.009 0.000 0.787 80 A CB 0.033 19.042 19.000 0.014 0.000 0.858 80 A HN 2.513 nan 8.150 nan 0.000 0.474 81 T N -5.857 108.724 114.554 0.045 0.000 2.864 81 T HA 0.526 4.865 4.350 -0.019 0.000 0.299 81 T C -2.635 172.113 174.700 0.080 0.000 1.166 81 T CA -1.417 60.720 62.100 0.062 0.000 1.007 81 T CB 1.563 70.483 68.868 0.086 0.000 1.219 81 T HN -0.168 nan 8.240 nan 0.000 0.506 82 P HA -0.019 nan 4.420 nan 0.000 0.216 82 P C 1.053 178.435 177.300 0.137 0.000 1.150 82 P CA 0.775 63.933 63.100 0.096 0.000 0.843 82 P CB -0.073 31.683 31.700 0.093 0.000 0.787 83 F N 0.475 120.438 119.950 0.021 0.000 2.206 83 F HA -0.069 4.441 4.527 -0.028 0.000 0.298 83 F C 2.118 177.938 175.800 0.033 0.000 1.090 83 F CA 1.325 59.341 58.000 0.026 0.000 1.323 83 F CB -0.396 38.617 39.000 0.021 0.000 1.028 83 F HN -0.110 nan 8.300 nan 0.000 0.492 84 E N -0.847 119.443 120.200 0.150 0.000 2.058 84 E HA -0.244 4.095 4.350 -0.019 0.000 0.194 84 E C 2.377 178.967 176.600 -0.017 0.000 0.997 84 E CA 1.414 57.847 56.400 0.056 0.000 0.801 84 E CB -0.426 29.322 29.700 0.078 0.000 0.746 84 E HN 0.283 nan 8.360 nan 0.000 0.450 85 S N 0.048 115.756 115.700 0.012 0.000 2.370 85 S HA -0.202 4.257 4.470 -0.019 0.000 0.226 85 S C 2.011 176.600 174.600 -0.019 0.000 1.033 85 S CA 1.247 59.464 58.200 0.028 0.000 1.011 85 S CB -0.116 63.119 63.200 0.058 0.000 0.852 85 S HN 0.362 nan 8.310 nan 0.000 0.457 86 A N 1.112 123.876 122.820 -0.093 0.000 1.898 86 A HA 0.095 4.404 4.320 -0.019 0.000 0.216 86 A C 2.161 179.613 177.584 -0.220 0.000 1.181 86 A CA 1.201 53.144 52.037 -0.157 0.000 0.620 86 A CB -0.700 18.159 19.000 -0.234 0.000 0.819 86 A HN 0.558 nan 8.150 nan 0.000 0.442 87 L N -0.591 120.455 121.223 -0.296 0.000 2.046 87 L HA -0.195 4.134 4.340 -0.019 0.000 0.208 87 L C 2.465 179.222 176.870 -0.189 0.000 1.077 87 L CA 1.270 55.986 54.840 -0.207 0.000 0.747 87 L CB -0.544 41.446 42.059 -0.114 0.000 0.896 87 L HN 0.372 nan 8.230 nan 0.000 0.432 88 I N -0.217 120.237 120.570 -0.192 0.000 2.179 88 I HA -0.309 3.850 4.170 -0.019 0.000 0.242 88 I C 2.151 178.053 176.117 -0.357 0.000 1.088 88 I CA 1.265 62.376 61.300 -0.316 0.000 1.357 88 I CB -0.386 37.432 38.000 -0.302 0.000 1.051 88 I HN 0.265 nan 8.210 nan 0.000 0.409 89 D N 0.451 120.757 120.400 -0.155 0.000 2.123 89 D HA -0.172 4.457 4.640 -0.019 0.000 0.196 89 D C 2.404 178.652 176.300 -0.087 0.000 0.992 89 D CA 1.895 55.877 54.000 -0.030 0.000 0.833 89 D CB -0.301 40.534 40.800 0.059 0.000 0.954 89 D HN 0.379 nan 8.370 nan 0.000 0.455 90 S N 0.240 115.865 115.700 -0.125 0.000 2.382 90 S HA -0.117 4.342 4.470 -0.019 0.000 0.228 90 S C 2.260 176.763 174.600 -0.160 0.000 1.027 90 S CA 0.641 58.772 58.200 -0.116 0.000 0.991 90 S CB -0.686 62.450 63.200 -0.108 0.000 0.823 90 S HN 0.234 nan 8.310 nan 0.000 0.469 91 L N 1.276 122.330 121.223 -0.282 0.000 2.093 91 L HA 0.033 4.361 4.340 -0.019 0.000 0.208 91 L C 3.178 179.961 176.870 -0.145 0.000 1.085 91 L CA 1.140 55.782 54.840 -0.330 0.000 0.755 91 L CB -0.720 41.031 42.059 -0.513 0.000 0.904 91 L HN 0.488 nan 8.230 nan 0.000 0.435 92 A N -0.599 122.095 122.820 -0.210 0.000 1.969 92 A HA -0.203 4.106 4.320 -0.019 0.000 0.218 92 A C 1.912 179.550 177.584 0.090 0.000 1.169 92 A CA 1.715 53.690 52.037 -0.104 0.000 0.635 92 A CB -0.387 18.450 19.000 -0.272 0.000 0.810 92 A HN 0.314 nan 8.150 nan 0.000 0.445 93 D N 0.068 120.496 120.400 0.047 0.000 2.117 93 D HA -0.009 4.619 4.640 -0.019 0.000 0.198 93 D C 2.280 178.618 176.300 0.065 0.000 0.982 93 D CA 1.416 55.450 54.000 0.056 0.000 0.828 93 D CB -0.368 40.445 40.800 0.022 0.000 0.967 93 D HN 0.378 nan 8.370 nan 0.000 0.464 94 A N 0.152 123.020 122.820 0.079 0.000 1.940 94 A HA -0.241 4.068 4.320 -0.019 0.000 0.219 94 A C 2.188 179.907 177.584 0.224 0.000 1.176 94 A CA 1.374 53.508 52.037 0.162 0.000 0.631 94 A CB -1.077 18.030 19.000 0.178 0.000 0.814 94 A HN 0.356 nan 8.150 nan 0.000 0.446 95 Y N 1.944 122.301 120.300 0.096 0.000 2.128 95 Y HA -0.271 4.268 4.550 -0.019 0.000 0.284 95 Y C 2.895 178.709 175.900 -0.143 0.000 1.154 95 Y CA 2.706 60.714 58.100 -0.154 0.000 1.149 95 Y CB -0.802 37.633 38.460 -0.040 0.000 0.976 95 Y HN 0.456 nan 8.280 nan 0.000 0.505 96 T N -2.590 111.903 114.554 -0.100 0.000 2.821 96 T HA -0.158 4.181 4.350 -0.019 0.000 0.267 96 T C 1.586 176.163 174.700 -0.204 0.000 1.046 96 T CA 1.450 63.434 62.100 -0.193 0.000 1.139 96 T CB -0.507 68.350 68.868 -0.017 0.000 0.871 96 T HN 0.290 nan 8.240 nan 0.000 0.454 97 D N 0.641 120.978 120.400 -0.105 0.000 2.097 97 D HA -0.076 4.552 4.640 -0.019 0.000 0.195 97 D C 1.716 177.948 176.300 -0.113 0.000 0.989 97 D CA 1.382 55.341 54.000 -0.068 0.000 0.827 97 D CB -0.620 40.190 40.800 0.017 0.000 0.966 97 D HN 0.606 nan 8.370 nan 0.000 0.456 98 Y N 2.036 122.157 120.300 -0.299 0.000 2.181 98 Y HA -0.189 4.349 4.550 -0.020 0.000 0.288 98 Y C 2.043 177.689 175.900 -0.423 0.000 1.146 98 Y CA 1.524 59.395 58.100 -0.382 0.000 1.164 98 Y CB -0.032 37.973 38.460 -0.760 0.000 0.982 98 Y HN -0.220 nan 8.280 nan 0.000 0.515 99 R N 0.872 120.828 120.500 -0.907 0.000 2.105 99 R HA -0.115 4.214 4.340 -0.019 0.000 0.239 99 R C 2.519 178.524 176.300 -0.491 0.000 1.135 99 R CA 1.265 56.845 56.100 -0.867 0.000 0.967 99 R CB -1.506 28.331 30.300 -0.773 0.000 0.861 99 R HN 0.553 nan 8.270 nan 0.000 0.442 100 A N 1.880 124.499 122.820 -0.335 0.000 1.930 100 A HA -0.171 4.138 4.320 -0.019 0.000 0.217 100 A C 1.978 179.458 177.584 -0.174 0.000 1.175 100 A CA 1.451 53.366 52.037 -0.204 0.000 0.627 100 A CB -0.357 18.562 19.000 -0.134 0.000 0.815 100 A HN 0.555 nan 8.150 nan 0.000 0.443 101 E N -0.109 119.983 120.200 -0.180 0.000 2.418 101 E HA -0.077 4.262 4.350 -0.019 0.000 0.197 101 E C 0.590 177.112 176.600 -0.130 0.000 1.026 101 E CA 0.740 57.072 56.400 -0.113 0.000 0.862 101 E CB -0.419 29.253 29.700 -0.047 0.000 0.799 101 E HN 0.737 nan 8.360 nan 0.000 0.518 102 M N 1.162 120.628 119.600 -0.223 0.000 2.561 102 M HA 0.443 4.912 4.480 -0.019 0.000 0.266 102 M C -0.618 175.578 176.300 -0.173 0.000 1.080 102 M CA -0.870 54.324 55.300 -0.177 0.000 0.993 102 M CB 1.046 33.526 32.600 -0.200 0.000 1.303 102 M HN -0.204 nan 8.290 nan 0.000 0.462 123 D N 0.544 120.965 120.400 0.035 0.000 2.149 123 D HA 0.218 4.846 4.640 -0.019 0.000 0.206 123 D C 1.808 178.127 176.300 0.032 0.000 0.967 123 D CA 1.542 55.559 54.000 0.029 0.000 0.848 123 D CB 0.205 41.016 40.800 0.019 0.000 0.998 123 D HN 0.267 nan 8.370 nan 0.000 0.474 124 V N 0.334 120.267 119.914 0.031 0.000 2.949 124 V HA 0.090 4.198 4.120 -0.019 0.000 0.245 124 V C 1.867 177.992 176.094 0.052 0.000 1.086 124 V CA 0.367 62.684 62.300 0.027 0.000 1.097 124 V CB 0.222 32.047 31.823 0.003 0.000 0.762 124 V HN 0.218 nan 8.190 nan 0.000 0.470 125 L N -0.424 120.844 121.223 0.076 0.000 2.095 125 L HA 0.002 4.331 4.340 -0.019 0.000 0.204 125 L C 2.258 179.239 176.870 0.185 0.000 1.080 125 L CA 1.905 56.828 54.840 0.139 0.000 0.759 125 L CB -0.521 41.625 42.059 0.145 0.000 0.914 125 L HN 0.293 nan 8.230 nan 0.000 0.439 126 L N 0.737 122.039 121.223 0.133 0.000 1.961 126 L HA -0.144 4.184 4.340 -0.019 0.000 0.210 126 L C -0.059 176.865 176.870 0.089 0.000 1.072 126 L CA 1.455 56.360 54.840 0.108 0.000 0.749 126 L CB -2.338 39.770 42.059 0.082 0.000 0.889 126 L HN 0.222 nan 8.230 nan 0.000 0.432 127 P HA -0.125 nan 4.420 nan 0.000 0.218 127 P C 1.360 178.709 177.300 0.082 0.000 1.149 127 P CA 1.703 64.841 63.100 0.063 0.000 0.817 127 P CB -0.026 31.703 31.700 0.050 0.000 0.785 128 A N 1.288 124.183 122.820 0.126 0.000 1.902 128 A HA -0.214 4.095 4.320 -0.019 0.000 0.217 128 A C 2.355 180.123 177.584 0.307 0.000 1.181 128 A CA 2.241 54.406 52.037 0.213 0.000 0.623 128 A CB -0.996 18.113 19.000 0.183 0.000 0.818 128 A HN 0.238 nan 8.150 nan 0.000 0.443 129 R N -0.485 120.164 120.500 0.249 0.000 2.119 129 R HA -0.028 4.301 4.340 -0.019 0.000 0.222 129 R C 1.983 178.162 176.300 -0.201 0.000 1.088 129 R CA 2.096 58.228 56.100 0.054 0.000 0.984 129 R CB -1.750 28.495 30.300 -0.091 0.000 0.884 129 R HN 0.356 nan 8.270 nan 0.000 0.447 130 T N -0.564 113.942 114.554 -0.080 0.000 2.833 130 T HA -0.139 4.199 4.350 -0.019 0.000 0.269 130 T C 1.801 176.409 174.700 -0.153 0.000 1.054 130 T CA 1.603 63.682 62.100 -0.035 0.000 1.135 130 T CB -0.177 68.767 68.868 0.127 0.000 0.869 130 T HN 0.457 nan 8.240 nan 0.000 0.466 131 K N -0.654 119.657 120.400 -0.148 0.000 1.984 131 K HA -0.022 4.286 4.320 -0.019 0.000 0.209 131 K C 2.049 178.358 176.600 -0.484 0.000 1.046 131 K CA 1.625 57.725 56.287 -0.312 0.000 0.934 131 K CB -0.519 31.921 32.500 -0.100 0.000 0.717 131 K HN 0.464 nan 8.250 nan 0.000 0.438 132 F N 1.197 120.938 119.950 -0.348 0.000 2.113 132 F HA -0.116 4.399 4.527 -0.021 0.000 0.297 132 F C 1.610 177.170 175.800 -0.399 0.000 1.103 132 F CA 1.216 59.031 58.000 -0.308 0.000 1.248 132 F CB 0.055 38.704 39.000 -0.584 0.000 0.999 132 F HN -0.014 nan 8.300 nan 0.000 0.475 133 L N -0.140 120.687 121.223 -0.661 0.000 2.217 133 L HA -0.071 4.258 4.340 -0.019 0.000 0.211 133 L C 2.778 179.262 176.870 -0.644 0.000 1.107 133 L CA 0.926 55.216 54.840 -0.917 0.000 0.783 133 L CB -1.509 39.668 42.059 -1.469 0.000 0.919 133 L HN 0.334 nan 8.230 nan 0.000 0.442 134 G N 0.211 108.739 108.800 -0.453 0.000 2.446 134 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.217 134 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.217 134 G C 1.486 176.310 174.900 -0.127 0.000 1.168 134 G CA 0.665 45.656 45.100 -0.182 0.000 0.771 134 G HN 0.265 nan 8.290 nan 0.000 0.551 135 F N 0.353 120.220 119.950 -0.139 0.000 2.102 135 F HA -0.061 4.455 4.527 -0.018 0.000 0.298 135 F C 2.705 178.447 175.800 -0.096 0.000 1.105 135 F CA 0.034 57.987 58.000 -0.079 0.000 1.239 135 F CB -0.175 38.770 39.000 -0.091 0.000 0.991 135 F HN -0.002 nan 8.300 nan 0.000 0.474 136 I N 0.491 120.928 120.570 -0.222 0.000 2.151 136 I HA -0.297 3.861 4.170 -0.019 0.000 0.243 136 I C 2.453 178.525 176.117 -0.075 0.000 1.080 136 I CA 1.768 62.882 61.300 -0.311 0.000 1.339 136 I CB -1.800 35.845 38.000 -0.591 0.000 1.039 136 I HN 0.147 nan 8.210 nan 0.000 0.409 137 T N 0.887 115.397 114.554 -0.072 0.000 2.759 137 T HA -0.191 4.148 4.350 -0.019 0.000 0.269 137 T C 1.922 176.657 174.700 0.058 0.000 1.042 137 T CA 1.250 63.357 62.100 0.012 0.000 1.140 137 T CB -0.108 68.808 68.868 0.079 0.000 0.864 137 T HN 0.356 nan 8.240 nan 0.000 0.455 138 K N 0.131 120.589 120.400 0.097 0.000 2.063 138 K HA -0.064 4.245 4.320 -0.019 0.000 0.208 138 K C 1.958 178.571 176.600 0.021 0.000 1.048 138 K CA 1.328 57.650 56.287 0.059 0.000 0.928 138 K CB -0.326 32.212 32.500 0.063 0.000 0.713 138 K HN 0.301 nan 8.250 nan 0.000 0.442 139 F N 1.322 121.244 119.950 -0.047 0.000 2.113 139 F HA -0.128 4.386 4.527 -0.022 0.000 0.297 139 F C 2.143 177.917 175.800 -0.044 0.000 1.103 139 F CA 1.072 59.041 58.000 -0.051 0.000 1.248 139 F CB -0.494 38.455 39.000 -0.085 0.000 0.999 139 F HN -0.087 nan 8.300 nan 0.000 0.475 140 L N -0.134 121.164 121.223 0.125 0.000 2.012 140 L HA -0.274 4.054 4.340 -0.019 0.000 0.210 140 L C 2.319 179.210 176.870 0.035 0.000 1.073 140 L CA 1.630 56.502 54.840 0.052 0.000 0.748 140 L CB -0.725 41.337 42.059 0.005 0.000 0.891 140 L HN 0.074 nan 8.230 nan 0.000 0.431 141 K N 0.463 120.877 120.400 0.024 0.000 2.209 141 K HA -0.186 4.122 4.320 -0.019 0.000 0.204 141 K C 1.841 178.440 176.600 -0.003 0.000 1.048 141 K CA 1.349 57.641 56.287 0.008 0.000 0.940 141 K CB -0.043 32.459 32.500 0.004 0.000 0.729 141 K HN 0.397 nan 8.250 nan 0.000 0.451 142 K N 0.111 120.503 120.400 -0.012 0.000 2.404 142 K HA 0.022 4.331 4.320 -0.019 0.000 0.194 142 K C -0.068 176.532 176.600 0.001 0.000 1.023 142 K CA 0.208 56.480 56.287 -0.025 0.000 1.094 142 K CB 0.100 32.556 32.500 -0.073 0.000 0.841 142 K HN -0.030 nan 8.250 nan 0.000 0.523 143 N N 1.264 119.979 118.700 0.026 0.000 2.479 143 N HA 0.017 4.746 4.740 -0.019 0.000 0.261 143 N C 0.269 175.802 175.510 0.038 0.000 0.979 143 N CA -0.340 52.740 53.050 0.051 0.000 0.930 143 N CB 1.381 39.924 38.487 0.093 0.000 1.172 143 N HN 0.252 nan 8.380 nan 0.000 0.499 144 S N 1.192 116.912 115.700 0.033 0.000 2.507 144 S HA -0.142 4.317 4.470 -0.019 0.000 0.235 144 S C 1.753 176.360 174.600 0.012 0.000 0.988 144 S CA 1.007 59.218 58.200 0.018 0.000 0.944 144 S CB -0.205 63.006 63.200 0.019 0.000 0.762 144 S HN 0.593 nan 8.310 nan 0.000 0.526 145 S N 0.597 116.320 115.700 0.039 0.000 2.461 145 S HA 0.370 4.828 4.470 -0.019 0.000 0.228 145 S C 1.813 176.306 174.600 -0.178 0.000 1.005 145 S CA 0.707 58.928 58.200 0.035 0.000 0.942 145 S CB -0.775 62.560 63.200 0.226 0.000 0.776 145 S HN 1.425 nan 8.310 nan 0.000 0.514 146 G N 0.073 108.773 108.800 -0.168 0.000 2.195 146 G HA2 -0.214 3.734 3.960 -0.019 0.000 0.246 146 G HA3 -0.214 3.734 3.960 -0.019 0.000 0.246 146 G C -0.016 174.668 174.900 -0.359 0.000 0.984 146 G CA 0.126 45.046 45.100 -0.299 0.000 0.633 146 G HN 0.525 nan 8.290 nan 0.000 0.525 147 F N -0.355 119.664 119.950 0.116 0.000 2.411 147 F HA 0.674 5.193 4.527 -0.012 0.000 0.324 147 F C 1.827 177.698 175.800 0.118 0.000 1.086 147 F CA -0.878 57.211 58.000 0.148 0.000 1.028 147 F CB 0.817 39.868 39.000 0.086 0.000 1.284 147 F HN -0.108 nan 8.300 nan 0.000 0.501 148 L N 0.464 121.855 121.223 0.281 0.000 2.109 148 L HA 0.022 4.350 4.340 -0.019 0.000 0.207 148 L C -0.213 176.745 176.870 0.147 0.000 1.086 148 L CA 0.806 55.702 54.840 0.093 0.000 0.760 148 L CB -0.181 41.825 42.059 -0.088 0.000 0.910 148 L HN 0.255 nan 8.230 nan 0.000 0.437 149 V N -0.734 119.266 119.914 0.144 0.000 2.623 149 V HA 0.703 4.811 4.120 -0.019 0.000 0.304 149 V C 0.318 176.487 176.094 0.126 0.000 1.054 149 V CA -0.447 61.928 62.300 0.124 0.000 0.882 149 V CB 1.023 32.873 31.823 0.044 0.000 1.002 149 V HN 0.444 nan 8.190 nan 0.000 0.424 150 G N 4.706 113.585 108.800 0.131 0.000 2.645 150 G HA2 -0.182 3.767 3.960 -0.019 0.000 0.246 150 G HA3 -0.182 3.767 3.960 -0.019 0.000 0.246 150 G C -0.004 174.994 174.900 0.164 0.000 1.322 150 G CA 0.455 45.624 45.100 0.114 0.000 0.898 150 G HN 1.207 nan 8.290 nan 0.000 0.573 151 D N -0.216 120.258 120.400 0.124 0.000 2.462 151 D HA 0.354 4.983 4.640 -0.019 0.000 0.221 151 D C 0.522 176.895 176.300 0.121 0.000 1.173 151 D CA 0.368 54.485 54.000 0.194 0.000 0.831 151 D CB 0.453 41.334 40.800 0.133 0.000 1.001 151 D HN 0.688 nan 8.370 nan 0.000 0.499 152 K N 0.122 120.430 120.400 -0.153 0.000 2.502 152 K HA 0.406 4.714 4.320 -0.019 0.000 0.257 152 K C -0.935 175.083 176.600 -0.970 0.000 0.938 152 K CA -1.021 54.954 56.287 -0.519 0.000 0.819 152 K CB 2.529 34.919 32.500 -0.183 0.000 1.333 152 K HN 0.018 nan 8.250 nan 0.000 0.434 153 I N 2.886 122.693 120.570 -1.271 0.000 2.815 153 I HA -0.027 4.132 4.170 -0.019 0.000 0.291 153 I C -0.291 175.700 176.117 -0.210 0.000 1.209 153 I CA 0.902 61.721 61.300 -0.802 0.000 1.431 153 I CB 0.544 38.278 38.000 -0.444 0.000 1.351 153 I HN 0.791 nan 8.210 nan 0.000 0.585 154 S N 6.910 122.546 115.700 -0.106 0.000 2.667 154 S HA 0.319 4.777 4.470 -0.019 0.000 0.292 154 S C 0.666 175.279 174.600 0.022 0.000 1.126 154 S CA -0.848 57.363 58.200 0.017 0.000 0.881 154 S CB 1.095 64.248 63.200 -0.078 0.000 1.132 154 S HN 0.873 nan 8.310 nan 0.000 0.492 155 W N 0.682 121.969 121.300 -0.022 0.000 2.364 155 W HA -0.025 4.617 4.660 -0.030 0.000 0.281 155 W C 1.233 177.710 176.519 -0.071 0.000 1.219 155 W CA 0.955 58.259 57.345 -0.069 0.000 1.220 155 W CB -1.172 28.247 29.460 -0.068 0.000 1.127 155 W HN 0.469 nan 8.180 nan 0.000 0.556 156 V N 2.400 121.944 119.914 -0.616 0.000 2.591 156 V HA -0.218 3.890 4.120 -0.019 0.000 0.249 156 V C 2.266 178.229 176.094 -0.218 0.000 1.053 156 V CA 2.415 64.363 62.300 -0.586 0.000 1.068 156 V CB -0.471 30.892 31.823 -0.765 0.000 0.689 156 V HN -0.075 nan 8.190 nan 0.000 0.462 157 D N 0.207 120.560 120.400 -0.078 0.000 2.116 157 D HA -0.215 4.413 4.640 -0.019 0.000 0.193 157 D C 2.124 178.481 176.300 0.094 0.000 0.998 157 D CA 1.915 56.006 54.000 0.151 0.000 0.836 157 D CB -0.212 40.721 40.800 0.221 0.000 0.951 157 D HN 0.418 nan 8.370 nan 0.000 0.449 158 L N 0.217 121.447 121.223 0.012 0.000 2.012 158 L HA -0.198 4.131 4.340 -0.019 0.000 0.210 158 L C 2.596 179.468 176.870 0.003 0.000 1.073 158 L CA 0.601 55.443 54.840 0.003 0.000 0.748 158 L CB -0.429 41.620 42.059 -0.016 0.000 0.891 158 L HN 0.076 nan 8.230 nan 0.000 0.431 159 L N -0.604 120.591 121.223 -0.046 0.000 2.027 159 L HA -0.131 4.197 4.340 -0.019 0.000 0.206 159 L C 2.331 179.075 176.870 -0.209 0.000 1.074 159 L CA 1.622 56.373 54.840 -0.149 0.000 0.745 159 L CB -0.329 41.587 42.059 -0.237 0.000 0.898 159 L HN -0.091 nan 8.230 nan 0.000 0.433 160 V N -0.042 119.788 119.914 -0.140 0.000 2.323 160 V HA -0.209 3.899 4.120 -0.019 0.000 0.244 160 V C 2.777 178.968 176.094 0.162 0.000 1.041 160 V CA 1.481 63.782 62.300 0.003 0.000 1.025 160 V CB -1.276 30.553 31.823 0.010 0.000 0.656 160 V HN 0.579 nan 8.190 nan 0.000 0.451 161 A N 0.098 123.032 122.820 0.190 0.000 1.902 161 A HA -0.272 4.036 4.320 -0.019 0.000 0.217 161 A C 2.190 179.843 177.584 0.115 0.000 1.181 161 A CA 2.175 54.314 52.037 0.171 0.000 0.623 161 A CB -0.506 18.538 19.000 0.074 0.000 0.818 161 A HN 0.572 nan 8.150 nan 0.000 0.443 162 E N -0.559 119.698 120.200 0.095 0.000 2.077 162 E HA -0.225 4.114 4.350 -0.019 0.000 0.193 162 E C 1.924 178.594 176.600 0.117 0.000 0.989 162 E CA 1.676 58.132 56.400 0.092 0.000 0.800 162 E CB -0.529 29.226 29.700 0.091 0.000 0.746 162 E HN 0.763 nan 8.360 nan 0.000 0.452 163 H N -0.325 118.791 119.070 0.076 0.000 2.321 163 H HA -0.092 4.452 4.556 -0.019 0.000 0.300 163 H C 1.966 177.332 175.328 0.063 0.000 1.087 163 H CA 1.938 58.063 56.048 0.128 0.000 1.319 163 H CB 0.050 29.992 29.762 0.301 0.000 1.379 163 H HN 0.146 nan 8.280 nan 0.000 0.501 164 V N 1.426 121.388 119.914 0.080 0.000 2.332 164 V HA -0.282 3.827 4.120 -0.019 0.000 0.248 164 V C 3.067 179.127 176.094 -0.056 0.000 1.055 164 V CA 1.600 63.929 62.300 0.048 0.000 1.038 164 V CB -1.214 30.756 31.823 0.246 0.000 0.651 164 V HN 0.589 nan 8.190 nan 0.000 0.450 165 A N 0.131 122.947 122.820 -0.006 0.000 1.883 165 A HA -0.323 3.985 4.320 -0.019 0.000 0.217 165 A C 2.073 179.612 177.584 -0.075 0.000 1.186 165 A CA 2.319 54.346 52.037 -0.016 0.000 0.624 165 A CB -0.784 18.221 19.000 0.009 0.000 0.822 165 A HN 0.591 nan 8.150 nan 0.000 0.444 166 D N -0.796 119.541 120.400 -0.106 0.000 2.087 166 D HA -0.187 4.441 4.640 -0.019 0.000 0.192 166 D C 2.001 178.165 176.300 -0.226 0.000 0.993 166 D CA 1.851 55.774 54.000 -0.128 0.000 0.828 166 D CB -0.217 40.531 40.800 -0.087 0.000 0.968 166 D HN 0.226 nan 8.370 nan 0.000 0.448 167 M N 0.448 119.770 119.600 -0.463 0.000 2.108 167 M HA -0.122 4.347 4.480 -0.019 0.000 0.261 167 M C 2.433 178.520 176.300 -0.354 0.000 1.066 167 M CA 1.958 56.887 55.300 -0.617 0.000 1.107 167 M CB -1.852 29.847 32.600 -1.502 0.000 1.356 167 M HN 0.288 nan 8.290 nan 0.000 0.406 168 T N -1.640 112.778 114.554 -0.227 0.000 2.867 168 T HA -0.089 4.250 4.350 -0.019 0.000 0.268 168 T C 1.696 176.387 174.700 -0.015 0.000 1.057 168 T CA 1.351 63.444 62.100 -0.011 0.000 1.136 168 T CB -0.464 68.445 68.868 0.069 0.000 0.874 168 T HN 0.214 nan 8.240 nan 0.000 0.466 169 N N 1.559 120.231 118.700 -0.048 0.000 2.223 169 N HA 0.002 4.730 4.740 -0.019 0.000 0.185 169 N C 2.068 177.564 175.510 -0.023 0.000 1.016 169 N CA 1.022 54.055 53.050 -0.028 0.000 0.863 169 N CB -0.190 38.278 38.487 -0.033 0.000 0.983 169 N HN 0.580 nan 8.380 nan 0.000 0.429 170 R N -0.580 119.894 120.500 -0.042 0.000 2.128 170 R HA 0.207 4.536 4.340 -0.019 0.000 0.211 170 R C -0.062 176.237 176.300 -0.003 0.000 1.067 170 R CA 0.482 56.567 56.100 -0.025 0.000 1.010 170 R CB 0.711 30.985 30.300 -0.043 0.000 0.922 170 R HN -0.086 nan 8.270 nan 0.000 0.457 171 V N 2.229 122.146 119.914 0.005 0.000 2.454 171 V HA 0.184 4.292 4.120 -0.019 0.000 0.267 171 V C -2.159 173.993 176.094 0.095 0.000 0.993 171 V CA -1.214 61.119 62.300 0.056 0.000 0.836 171 V CB 1.796 33.671 31.823 0.088 0.000 1.055 171 V HN -0.047 nan 8.190 nan 0.000 0.452 172 P HA -0.194 nan 4.420 nan 0.000 0.218 172 P C 1.360 178.728 177.300 0.114 0.000 1.146 172 P CA 1.223 64.373 63.100 0.083 0.000 0.813 172 P CB 0.345 32.077 31.700 0.054 0.000 0.778 173 E N -1.901 118.370 120.200 0.119 0.000 2.502 173 E HA -0.158 4.181 4.350 -0.019 0.000 0.194 173 E C 1.584 178.283 176.600 0.167 0.000 1.062 173 E CA -0.163 56.307 56.400 0.116 0.000 0.867 173 E CB -0.956 28.793 29.700 0.081 0.000 0.888 173 E HN 0.201 nan 8.360 nan 0.000 0.510 174 Y N 0.718 121.068 120.300 0.083 0.000 2.114 174 Y HA -0.222 4.316 4.550 -0.020 0.000 0.282 174 Y C 1.818 177.814 175.900 0.160 0.000 1.165 174 Y CA 1.860 60.024 58.100 0.106 0.000 1.148 174 Y CB -0.067 38.435 38.460 0.070 0.000 0.972 174 Y HN 0.280 nan 8.280 nan 0.000 0.504 175 I N 0.910 121.633 120.570 0.254 0.000 3.291 175 I HA -0.039 4.120 4.170 -0.019 0.000 0.279 175 I C 0.523 176.760 176.117 0.201 0.000 1.294 175 I CA 0.577 62.011 61.300 0.224 0.000 1.428 175 I CB -0.596 37.533 38.000 0.216 0.000 1.070 175 I HN 0.151 nan 8.210 nan 0.000 0.478 176 E N -0.118 120.161 120.200 0.131 0.000 2.376 176 E HA 0.339 4.678 4.350 -0.019 0.000 0.266 176 E C 1.147 177.693 176.600 -0.091 0.000 1.009 176 E CA 0.742 57.162 56.400 0.032 0.000 0.902 176 E CB 0.129 29.839 29.700 0.017 0.000 0.972 176 E HN 0.416 nan 8.360 nan 0.000 0.439 177 G N 3.562 112.224 108.800 -0.231 0.000 2.175 177 G HA2 -0.276 3.673 3.960 -0.019 0.000 0.244 177 G HA3 -0.276 3.673 3.960 -0.019 0.000 0.244 177 G C 0.044 174.398 174.900 -0.910 0.000 0.982 177 G CA -0.091 44.668 45.100 -0.569 0.000 0.641 177 G HN 0.518 nan 8.290 nan 0.000 0.527 178 F N 0.931 120.848 119.950 -0.053 0.000 2.584 178 F HA 0.356 4.872 4.527 -0.018 0.000 0.328 178 F C -0.921 174.862 175.800 -0.028 0.000 1.407 178 F CA -1.393 56.572 58.000 -0.057 0.000 1.145 178 F CB 1.621 40.568 39.000 -0.089 0.000 1.440 178 F HN -0.055 nan 8.300 nan 0.000 0.580 179 P HA -0.131 nan 4.420 nan 0.000 0.217 179 P C 1.000 178.336 177.300 0.061 0.000 1.151 179 P CA 1.454 64.582 63.100 0.046 0.000 0.828 179 P CB 0.489 32.191 31.700 0.002 0.000 0.788 180 E N 0.035 120.273 120.200 0.064 0.000 2.077 180 E HA -0.106 4.233 4.350 -0.019 0.000 0.193 180 E C 2.160 178.808 176.600 0.080 0.000 0.989 180 E CA 0.990 57.424 56.400 0.057 0.000 0.800 180 E CB -1.211 28.515 29.700 0.043 0.000 0.746 180 E HN 0.022 nan 8.360 nan 0.000 0.452 181 V N 1.065 121.035 119.914 0.092 0.000 2.407 181 V HA -0.270 3.838 4.120 -0.019 0.000 0.248 181 V C 2.273 178.451 176.094 0.140 0.000 1.055 181 V CA 1.864 64.213 62.300 0.081 0.000 1.049 181 V CB -0.406 31.435 31.823 0.030 0.000 0.662 181 V HN 0.207 nan 8.190 nan 0.000 0.455 182 K N 0.364 120.842 120.400 0.130 0.000 2.025 182 K HA -0.143 4.165 4.320 -0.019 0.000 0.207 182 K C 2.230 178.883 176.600 0.088 0.000 1.049 182 K CA 1.461 57.817 56.287 0.114 0.000 0.933 182 K CB -0.351 32.206 32.500 0.094 0.000 0.714 182 K HN 0.409 nan 8.250 nan 0.000 0.438 183 A N 1.215 124.078 122.820 0.072 0.000 1.908 183 A HA -0.239 4.070 4.320 -0.019 0.000 0.218 183 A C 2.179 179.783 177.584 0.034 0.000 1.181 183 A CA 1.783 53.843 52.037 0.038 0.000 0.627 183 A CB -0.989 18.025 19.000 0.024 0.000 0.818 183 A HN 0.585 nan 8.150 nan 0.000 0.445 184 H N -0.661 118.398 119.070 -0.018 0.000 2.326 184 H HA -0.100 4.443 4.556 -0.021 0.000 0.301 184 H C 2.015 177.342 175.328 -0.002 0.000 1.081 184 H CA 1.930 57.960 56.048 -0.030 0.000 1.334 184 H CB -0.379 29.370 29.762 -0.022 0.000 1.385 184 H HN 0.464 nan 8.280 nan 0.000 0.504 185 M N 0.720 120.395 119.600 0.126 0.000 2.082 185 M HA -0.193 4.275 4.480 -0.019 0.000 0.258 185 M C 1.930 178.216 176.300 -0.023 0.000 1.069 185 M CA 2.034 57.374 55.300 0.068 0.000 1.102 185 M CB -0.123 32.551 32.600 0.123 0.000 1.336 185 M HN 0.374 nan 8.290 nan 0.000 0.404 186 E N -0.450 119.743 120.200 -0.011 0.000 2.072 186 E HA -0.226 4.113 4.350 -0.019 0.000 0.191 186 E C 2.131 178.700 176.600 -0.053 0.000 0.985 186 E CA 1.151 57.540 56.400 -0.019 0.000 0.801 186 E CB -0.268 29.430 29.700 -0.004 0.000 0.750 186 E HN 0.516 nan 8.360 nan 0.000 0.452 187 R N 0.731 121.175 120.500 -0.094 0.000 2.083 187 R HA -0.165 4.163 4.340 -0.019 0.000 0.237 187 R C 2.184 178.419 176.300 -0.108 0.000 1.137 187 R CA 1.289 57.318 56.100 -0.118 0.000 0.951 187 R CB -0.050 30.133 30.300 -0.195 0.000 0.851 187 R HN 0.117 nan 8.270 nan 0.000 0.434 188 I N 1.027 121.491 120.570 -0.177 0.000 2.252 188 I HA -0.210 3.948 4.170 -0.019 0.000 0.245 188 I C 2.199 178.285 176.117 -0.053 0.000 1.102 188 I CA 1.377 62.603 61.300 -0.123 0.000 1.385 188 I CB -1.166 36.698 38.000 -0.227 0.000 1.064 188 I HN 0.317 nan 8.210 nan 0.000 0.414 189 Q N 0.173 119.947 119.800 -0.044 0.000 2.378 189 Q HA -0.098 4.231 4.340 -0.019 0.000 0.205 189 Q C 1.777 177.777 176.000 -0.001 0.000 0.954 189 Q CA 0.699 56.498 55.803 -0.007 0.000 0.901 189 Q CB 0.068 28.807 28.738 0.002 0.000 0.981 189 Q HN 0.561 nan 8.270 nan 0.000 0.483 190 Q N 0.073 119.867 119.800 -0.011 0.000 2.425 190 Q HA 0.067 4.396 4.340 -0.019 0.000 0.204 190 Q C 0.221 176.223 176.000 0.005 0.000 0.933 190 Q CA 0.227 56.029 55.803 -0.003 0.000 0.939 190 Q CB 0.166 28.899 28.738 -0.009 0.000 1.044 190 Q HN 0.208 nan 8.270 nan 0.000 0.513 191 T N 3.449 118.006 114.554 0.005 0.000 2.822 191 T HA -0.016 4.323 4.350 -0.019 0.000 0.288 191 T C -1.632 173.076 174.700 0.014 0.000 0.991 191 T CA -0.729 61.379 62.100 0.014 0.000 1.176 191 T CB 0.625 69.495 68.868 0.004 0.000 0.951 191 T HN 0.064 nan 8.240 nan 0.000 0.526 192 P HA -0.142 nan 4.420 nan 0.000 0.216 192 P C 1.476 178.793 177.300 0.029 0.000 1.154 192 P CA 1.238 64.351 63.100 0.022 0.000 0.865 192 P CB 0.173 31.886 31.700 0.023 0.000 0.789 193 R N -1.408 119.103 120.500 0.018 0.000 2.153 193 R HA 0.007 4.335 4.340 -0.019 0.000 0.218 193 R C 2.089 178.429 176.300 0.067 0.000 1.072 193 R CA 0.739 56.856 56.100 0.029 0.000 0.990 193 R CB -0.531 29.762 30.300 -0.011 0.000 0.889 193 R HN 0.190 nan 8.270 nan 0.000 0.452 194 I N 1.297 121.893 120.570 0.044 0.000 2.233 194 I HA -0.221 3.937 4.170 -0.019 0.000 0.243 194 I C 2.342 178.535 176.117 0.127 0.000 1.093 194 I CA 1.339 62.698 61.300 0.097 0.000 1.380 194 I CB -1.007 37.015 38.000 0.036 0.000 1.067 194 I HN 0.139 nan 8.210 nan 0.000 0.413 195 K N 1.488 121.928 120.400 0.067 0.000 2.044 195 K HA -0.227 4.081 4.320 -0.019 0.000 0.210 195 K C 2.138 178.765 176.600 0.046 0.000 1.049 195 K CA 1.666 57.978 56.287 0.042 0.000 0.927 195 K CB 0.024 32.538 32.500 0.023 0.000 0.713 195 K HN 0.209 nan 8.250 nan 0.000 0.443 196 K N -0.083 120.360 120.400 0.070 0.000 2.026 196 K HA -0.199 4.109 4.320 -0.019 0.000 0.208 196 K C 1.989 178.653 176.600 0.107 0.000 1.048 196 K CA 1.703 58.035 56.287 0.074 0.000 0.929 196 K CB -0.398 32.155 32.500 0.090 0.000 0.713 196 K HN 0.479 nan 8.250 nan 0.000 0.439 197 W N 1.820 123.116 121.300 -0.007 0.000 2.358 197 W HA -0.199 4.453 4.660 -0.014 0.000 0.303 197 W C 1.531 178.051 176.519 0.001 0.000 1.208 197 W CA 1.225 58.572 57.345 0.003 0.000 1.274 197 W CB -0.223 29.242 29.460 0.008 0.000 1.138 197 W HN -0.015 nan 8.180 nan 0.000 0.515 198 I N 1.104 121.594 120.570 -0.134 0.000 2.286 198 I HA -0.306 3.853 4.170 -0.019 0.000 0.248 198 I C 2.224 178.193 176.117 -0.246 0.000 1.115 198 I CA 1.679 62.833 61.300 -0.244 0.000 1.392 198 I CB -0.551 37.411 38.000 -0.063 0.000 1.065 198 I HN -0.020 nan 8.210 nan 0.000 0.418 199 E N -0.111 119.997 120.200 -0.153 0.000 2.208 199 E HA -0.162 4.177 4.350 -0.019 0.000 0.193 199 E C 1.904 178.404 176.600 -0.167 0.000 0.988 199 E CA 1.754 58.080 56.400 -0.124 0.000 0.828 199 E CB 0.097 29.759 29.700 -0.063 0.000 0.763 199 E HN 0.588 nan 8.360 nan 0.000 0.478 200 T N -1.329 113.085 114.554 -0.233 0.000 2.971 200 T HA 0.091 4.430 4.350 -0.019 0.000 0.252 200 T C 0.992 175.466 174.700 -0.378 0.000 1.022 200 T CA -0.580 61.389 62.100 -0.218 0.000 0.980 200 T CB 0.079 68.891 68.868 -0.093 0.000 1.044 200 T HN -0.040 nan 8.240 nan 0.000 0.501 201 R N 2.471 122.523 120.500 -0.746 0.000 2.738 201 R HA 0.274 4.602 4.340 -0.019 0.000 0.268 201 R C -2.866 173.171 176.300 -0.437 0.000 1.062 201 R CA -1.164 54.377 56.100 -0.932 0.000 1.158 201 R CB -0.979 28.386 30.300 -1.559 0.000 1.046 201 R HN 0.012 nan 8.270 nan 0.000 0.493 202 P HA 0.037 nan 4.420 nan 0.000 0.264 202 P C -0.953 176.253 177.300 -0.156 0.000 1.193 202 P CA 0.299 63.303 63.100 -0.160 0.000 0.763 202 P CB 0.302 31.951 31.700 -0.085 0.000 0.810 203 E N 1.492 121.619 120.200 -0.121 0.000 2.180 203 E HA 0.298 4.637 4.350 -0.019 0.000 0.283 203 E C 0.067 176.614 176.600 -0.088 0.000 1.061 203 E CA -0.215 56.124 56.400 -0.102 0.000 0.861 203 E CB 0.305 29.959 29.700 -0.077 0.000 1.056 203 E HN 0.449 nan 8.360 nan 0.000 0.407 204 T N -0.366 114.124 114.554 -0.107 0.000 2.906 204 T HA 0.348 4.686 4.350 -0.019 0.000 0.295 204 T C -1.962 172.693 174.700 -0.076 0.000 1.061 204 T CA -1.862 60.157 62.100 -0.135 0.000 1.000 204 T CB 1.681 70.366 68.868 -0.305 0.000 1.103 204 T HN 0.140 nan 8.240 nan 0.000 0.486 205 P HA 0.155 nan 4.420 nan 0.000 0.234 205 P C -0.048 177.404 177.300 0.254 0.000 1.167 205 P CA 0.416 63.599 63.100 0.138 0.000 0.763 205 P CB -0.297 31.515 31.700 0.186 0.000 0.835 206 F N 0.000 119.967 119.950 0.028 0.000 2.286 206 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 206 F CA 0.000 58.029 58.000 0.049 0.000 1.383 206 F CB 0.000 39.020 39.000 0.034 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574