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 2e2k_1_C DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNXFYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR XXXXXXGGEH DAGLTYIXDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 175.047 174.900 0.245 0.000 0.946 13 G CA 0.000 45.248 45.100 0.247 0.000 0.502 14 F N -1.613 118.267 119.950 -0.116 0.000 2.713 14 F HA 0.830 5.358 4.527 0.001 0.000 0.311 14 F C -1.650 174.047 175.800 -0.172 0.000 1.141 14 F CA -1.401 56.530 58.000 -0.114 0.000 0.939 14 F CB 1.651 40.580 39.000 -0.119 0.000 1.325 14 F HN 0.605 nan 8.300 nan 0.000 0.453 15 L N 2.915 124.121 121.223 -0.030 0.000 2.289 15 L HA 0.791 5.131 4.340 0.001 0.000 0.285 15 L C -1.149 175.685 176.870 -0.060 0.000 1.049 15 L CA -0.691 54.065 54.840 -0.139 0.000 0.804 15 L CB 1.420 43.462 42.059 -0.028 0.000 1.195 15 L HN 0.755 nan 8.230 nan 0.000 0.428 16 V N 5.244 125.031 119.914 -0.212 0.000 2.715 16 V HA 0.948 5.068 4.120 0.001 0.000 0.310 16 V C -0.527 175.450 176.094 -0.195 0.000 1.054 16 V CA -0.026 62.200 62.300 -0.125 0.000 0.928 16 V CB 1.762 33.495 31.823 -0.150 0.000 1.007 16 V HN 1.067 nan 8.190 nan 0.000 0.437 17 A N 4.857 127.559 122.820 -0.196 0.000 2.393 17 A HA 0.972 5.292 4.320 0.001 0.000 0.306 17 A C -0.547 176.886 177.584 -0.251 0.000 1.050 17 A CA -0.153 51.721 52.037 -0.272 0.000 0.724 17 A CB 1.777 20.567 19.000 -0.349 0.000 1.248 17 A HN 1.863 nan 8.150 nan 0.000 0.424 18 A N 2.270 124.960 122.820 -0.217 0.000 2.332 18 A HA 0.685 5.005 4.320 0.001 0.000 0.300 18 A C -0.999 176.489 177.584 -0.160 0.000 1.153 18 A CA -0.318 51.602 52.037 -0.196 0.000 0.764 18 A CB 0.261 19.199 19.000 -0.102 0.000 1.174 18 A HN 0.663 nan 8.150 nan 0.000 0.467 19 I N 1.640 122.073 120.570 -0.229 0.000 2.315 19 I HA 0.182 4.352 4.170 0.001 0.000 0.291 19 I C 0.695 176.819 176.117 0.013 0.000 1.006 19 I CA 0.314 61.562 61.300 -0.087 0.000 1.265 19 I CB 1.556 39.496 38.000 -0.099 0.000 1.387 19 I HN 0.672 nan 8.210 nan 0.000 0.475 20 Q N 5.593 125.416 119.800 0.039 0.000 3.159 20 Q HA 0.120 4.460 4.340 0.001 0.000 0.280 20 Q C -0.465 175.510 176.000 -0.041 0.000 1.403 20 Q CA -0.271 55.538 55.803 0.011 0.000 0.957 20 Q CB -0.202 28.529 28.738 -0.012 0.000 1.729 20 Q HN 0.493 nan 8.270 nan 0.000 0.551 21 F N 3.833 123.698 119.950 -0.141 0.000 2.572 21 F HA 0.108 4.636 4.527 0.001 0.000 0.370 21 F C -2.034 173.543 175.800 -0.372 0.000 1.103 21 F CA -2.048 55.780 58.000 -0.287 0.000 1.286 21 F CB 0.646 39.634 39.000 -0.019 0.000 1.105 21 F HN 0.258 nan 8.300 nan 0.000 0.583 22 P HA 0.222 nan 4.420 nan 0.000 0.294 22 P C -1.321 175.457 177.300 -0.869 0.000 1.294 22 P CA -0.337 62.220 63.100 -0.905 0.000 0.827 22 P CB 1.977 33.010 31.700 -1.112 0.000 0.992 23 V N 5.751 125.544 119.914 -0.201 0.000 2.378 23 V HA 0.399 4.519 4.120 0.001 0.000 0.288 23 V C -2.309 173.887 176.094 0.170 0.000 1.016 23 V CA -2.805 59.501 62.300 0.010 0.000 0.840 23 V CB 1.672 33.645 31.823 0.250 0.000 0.994 23 V HN 0.442 nan 8.190 nan 0.000 0.431 24 P HA 0.192 nan 4.420 nan 0.000 0.280 24 P C 0.222 177.641 177.300 0.198 0.000 1.278 24 P CA -0.178 63.092 63.100 0.282 0.000 0.787 24 P CB 0.569 32.352 31.700 0.138 0.000 1.163 25 I N -0.499 120.162 120.570 0.152 0.000 2.813 25 I HA 0.004 4.174 4.170 0.001 0.000 0.287 25 I C -0.226 175.961 176.117 0.116 0.000 1.196 25 I CA 0.423 61.785 61.300 0.103 0.000 1.421 25 I CB 0.364 38.401 38.000 0.062 0.000 1.365 25 I HN -0.081 nan 8.210 nan 0.000 0.591 26 V N 6.707 126.710 119.914 0.149 0.000 2.444 26 V HA 0.289 4.410 4.120 0.001 0.000 0.294 26 V C 0.221 176.484 176.094 0.282 0.000 1.022 26 V CA -0.591 61.804 62.300 0.158 0.000 0.850 26 V CB 1.426 33.324 31.823 0.125 0.000 0.992 26 V HN 0.715 nan 8.190 nan 0.000 0.426 27 N N 1.899 120.729 118.700 0.217 0.000 2.257 27 N HA 0.125 4.866 4.740 0.001 0.000 0.200 27 N C 0.466 176.169 175.510 0.322 0.000 1.163 27 N CA 0.495 53.707 53.050 0.271 0.000 0.891 27 N CB 1.283 39.849 38.487 0.133 0.000 1.067 27 N HN 0.774 nan 8.380 nan 0.000 0.497 28 S N -1.038 114.765 115.700 0.171 0.000 2.656 28 S HA 0.452 4.923 4.470 0.001 0.000 0.273 28 S C 0.520 175.060 174.600 -0.099 0.000 1.168 28 S CA -0.635 57.636 58.200 0.118 0.000 0.817 28 S CB 2.687 65.939 63.200 0.088 0.000 1.146 28 S HN -0.116 nan 8.310 nan 0.000 0.475 29 R N 1.063 121.529 120.500 -0.057 0.000 2.120 29 R HA 0.145 4.486 4.340 0.001 0.000 0.234 29 R C 1.857 178.119 176.300 -0.064 0.000 1.123 29 R CA 1.925 57.962 56.100 -0.104 0.000 0.975 29 R CB -0.771 29.512 30.300 -0.028 0.000 0.866 29 R HN 0.747 nan 8.270 nan 0.000 0.446 30 K N -0.229 120.160 120.400 -0.020 0.000 2.283 30 K HA -0.101 4.219 4.320 0.001 0.000 0.202 30 K C 0.864 177.479 176.600 0.025 0.000 1.048 30 K CA 1.557 57.848 56.287 0.007 0.000 0.948 30 K CB 0.084 32.594 32.500 0.016 0.000 0.742 30 K HN 0.215 nan 8.250 nan 0.000 0.458 31 D N 0.332 120.729 120.400 -0.004 0.000 2.162 31 D HA -0.063 4.577 4.640 0.001 0.000 0.203 31 D C 1.775 178.108 176.300 0.055 0.000 0.967 31 D CA 0.847 54.861 54.000 0.022 0.000 0.840 31 D CB 0.048 40.845 40.800 -0.004 0.000 0.972 31 D HN 0.222 nan 8.370 nan 0.000 0.482 32 I N 1.251 121.792 120.570 -0.048 0.000 2.226 32 I HA -0.226 3.944 4.170 0.001 0.000 0.245 32 I C 1.730 177.844 176.117 -0.005 0.000 1.100 32 I CA 1.048 62.318 61.300 -0.051 0.000 1.374 32 I CB -0.114 37.794 38.000 -0.154 0.000 1.057 32 I HN -0.149 nan 8.210 nan 0.000 0.413 33 D N -0.409 119.986 120.400 -0.008 0.000 2.178 33 D HA -0.202 4.439 4.640 0.001 0.000 0.202 33 D C 2.018 178.338 176.300 0.035 0.000 0.974 33 D CA 1.054 55.046 54.000 -0.013 0.000 0.841 33 D CB -0.393 40.397 40.800 -0.017 0.000 0.953 33 D HN 0.437 nan 8.370 nan 0.000 0.478 34 H N 1.122 120.195 119.070 0.004 0.000 2.389 34 H HA -0.040 4.516 4.556 0.001 0.000 0.299 34 H C 1.433 176.810 175.328 0.082 0.000 1.081 34 H CA 1.016 57.088 56.048 0.040 0.000 1.345 34 H CB 0.345 30.135 29.762 0.046 0.000 1.393 34 H HN 0.004 nan 8.280 nan 0.000 0.520 35 N N 0.961 119.755 118.700 0.155 0.000 2.120 35 N HA -0.115 4.625 4.740 0.001 0.000 0.188 35 N C 2.341 177.881 175.510 0.050 0.000 1.024 35 N CA 1.129 54.279 53.050 0.167 0.000 0.852 35 N CB -0.324 38.288 38.487 0.208 0.000 1.003 35 N HN 0.432 nan 8.380 nan 0.000 0.424 36 I N 1.471 122.042 120.570 0.002 0.000 2.163 36 I HA -0.220 3.950 4.170 0.001 0.000 0.243 36 I C 2.132 178.229 176.117 -0.033 0.000 1.085 36 I CA 1.112 62.394 61.300 -0.031 0.000 1.347 36 I CB -0.131 37.757 38.000 -0.187 0.000 1.044 36 I HN 0.031 nan 8.210 nan 0.000 0.408 37 E N 0.230 120.391 120.200 -0.065 0.000 2.077 37 E HA -0.204 4.146 4.350 0.001 0.000 0.193 37 E C 2.294 178.881 176.600 -0.022 0.000 0.989 37 E CA 1.465 57.835 56.400 -0.050 0.000 0.800 37 E CB -0.448 29.209 29.700 -0.072 0.000 0.746 37 E HN 0.363 nan 8.360 nan 0.000 0.452 38 S N 0.481 116.152 115.700 -0.048 0.000 2.359 38 S HA -0.119 4.352 4.470 0.001 0.000 0.224 38 S C 2.108 176.813 174.600 0.176 0.000 1.035 38 S CA 0.897 59.162 58.200 0.109 0.000 1.018 38 S CB -0.213 63.121 63.200 0.223 0.000 0.876 38 S HN 0.191 nan 8.310 nan 0.000 0.448 39 I N 0.929 121.466 120.570 -0.055 0.000 2.226 39 I HA -0.162 4.008 4.170 0.001 0.000 0.245 39 I C 2.196 178.182 176.117 -0.218 0.000 1.100 39 I CA 1.295 62.328 61.300 -0.446 0.000 1.374 39 I CB -0.356 37.172 38.000 -0.787 0.000 1.057 39 I HN 0.352 nan 8.210 nan 0.000 0.413 40 I N 0.306 120.854 120.570 -0.036 0.000 2.315 40 I HA -0.239 3.931 4.170 0.001 0.000 0.248 40 I C 2.703 178.905 176.117 0.142 0.000 1.117 40 I CA 1.151 62.479 61.300 0.047 0.000 1.404 40 I CB -0.336 37.721 38.000 0.095 0.000 1.071 40 I HN 0.142 nan 8.210 nan 0.000 0.419 41 R N 0.140 120.735 120.500 0.159 0.000 2.081 41 R HA -0.126 4.214 4.340 0.001 0.000 0.235 41 R C 2.261 178.682 176.300 0.201 0.000 1.131 41 R CA 1.975 58.187 56.100 0.187 0.000 0.960 41 R CB -0.716 29.653 30.300 0.115 0.000 0.856 41 R HN 0.369 nan 8.270 nan 0.000 0.436 42 T N 1.917 116.619 114.554 0.247 0.000 2.821 42 T HA -0.115 4.236 4.350 0.001 0.000 0.267 42 T C 1.867 176.754 174.700 0.313 0.000 1.046 42 T CA 0.885 63.189 62.100 0.339 0.000 1.139 42 T CB -0.173 69.073 68.868 0.630 0.000 0.871 42 T HN 0.178 nan 8.240 nan 0.000 0.454 43 L N 0.506 121.903 121.223 0.288 0.000 2.017 43 L HA -0.165 4.176 4.340 0.001 0.000 0.208 43 L C 2.705 179.590 176.870 0.025 0.000 1.073 43 L CA 1.662 56.603 54.840 0.169 0.000 0.745 43 L CB -0.334 41.772 42.059 0.077 0.000 0.894 43 L HN 0.327 nan 8.230 nan 0.000 0.432 44 H N -0.586 118.578 119.070 0.156 0.000 2.428 44 H HA 0.007 4.564 4.556 0.001 0.000 0.296 44 H C 2.189 177.575 175.328 0.097 0.000 1.062 44 H CA 1.180 57.292 56.048 0.108 0.000 1.350 44 H CB -0.150 29.659 29.762 0.078 0.000 1.403 44 H HN 0.539 nan 8.280 nan 0.000 0.533 45 A N 0.558 123.503 122.820 0.208 0.000 1.968 45 A HA -0.095 4.226 4.320 0.001 0.000 0.217 45 A C 2.519 180.192 177.584 0.149 0.000 1.169 45 A CA 1.597 53.719 52.037 0.142 0.000 0.638 45 A CB -0.584 18.477 19.000 0.102 0.000 0.812 45 A HN 0.329 nan 8.150 nan 0.000 0.446 46 T N -0.213 114.447 114.554 0.176 0.000 2.777 46 T HA -0.097 4.254 4.350 0.001 0.000 0.266 46 T C 2.034 176.882 174.700 0.246 0.000 1.040 46 T CA 1.713 63.946 62.100 0.222 0.000 1.141 46 T CB -0.126 68.819 68.868 0.128 0.000 0.868 46 T HN 0.464 nan 8.240 nan 0.000 0.444 47 K N 1.937 122.438 120.400 0.169 0.000 2.097 47 K HA 0.150 4.470 4.320 0.001 0.000 0.205 47 K C 2.187 178.868 176.600 0.134 0.000 1.050 47 K CA 1.276 57.654 56.287 0.152 0.000 0.938 47 K CB -0.687 31.891 32.500 0.130 0.000 0.718 47 K HN 0.253 nan 8.250 nan 0.000 0.442 48 A N -0.267 122.623 122.820 0.117 0.000 1.969 48 A HA 0.045 4.365 4.320 0.001 0.000 0.218 48 A C 2.329 179.923 177.584 0.017 0.000 1.169 48 A CA 1.603 53.680 52.037 0.066 0.000 0.635 48 A CB -0.991 18.044 19.000 0.060 0.000 0.810 48 A HN 0.456 nan 8.150 nan 0.000 0.445 49 G N -2.190 106.619 108.800 0.015 0.000 2.430 49 G HA2 0.127 4.088 3.960 0.001 0.000 0.216 49 G HA3 0.127 4.088 3.960 0.001 0.000 0.216 49 G C 0.273 174.933 174.900 -0.400 0.000 1.146 49 G CA 0.480 45.471 45.100 -0.183 0.000 0.793 49 G HN 0.490 nan 8.290 nan 0.000 0.537 50 Y N 0.462 120.777 120.300 0.026 0.000 2.705 50 Y HA 0.310 4.861 4.550 0.001 0.000 0.355 50 Y C -1.630 174.287 175.900 0.029 0.000 1.039 50 Y CA -2.151 55.963 58.100 0.022 0.000 1.233 50 Y CB 2.067 40.536 38.460 0.015 0.000 1.103 50 Y HN -0.005 nan 8.280 nan 0.000 0.624 51 P HA -0.146 nan 4.420 nan 0.000 0.221 51 P C 1.338 178.696 177.300 0.098 0.000 1.145 51 P CA 1.523 64.676 63.100 0.089 0.000 0.795 51 P CB 0.368 32.100 31.700 0.053 0.000 0.775 52 G N -0.355 108.514 108.800 0.114 0.000 3.042 52 G HA2 0.054 4.014 3.960 0.001 0.000 0.212 52 G HA3 0.054 4.014 3.960 0.001 0.000 0.212 52 G C 0.302 175.266 174.900 0.107 0.000 1.166 52 G CA -0.071 45.090 45.100 0.102 0.000 0.767 52 G HN 0.257 nan 8.290 nan 0.000 0.546 53 V N 0.720 120.704 119.914 0.117 0.000 2.585 53 V HA 0.189 4.310 4.120 0.001 0.000 0.296 53 V C 0.692 176.847 176.094 0.101 0.000 1.035 53 V CA 0.465 62.817 62.300 0.086 0.000 1.084 53 V CB 1.103 32.955 31.823 0.048 0.000 0.953 53 V HN 0.503 nan 8.190 nan 0.000 0.483 54 E N 4.669 124.948 120.200 0.133 0.000 2.485 54 E HA 0.221 4.572 4.350 0.001 0.000 0.213 54 E C -0.656 176.035 176.600 0.152 0.000 0.923 54 E CA -0.209 56.284 56.400 0.155 0.000 1.054 54 E CB 1.100 30.895 29.700 0.160 0.000 1.077 54 E HN 0.464 nan 8.360 nan 0.000 0.509 55 L N 1.681 122.966 121.223 0.103 0.000 2.404 55 L HA 0.447 4.788 4.340 0.001 0.000 0.272 55 L C -1.505 175.333 176.870 -0.054 0.000 0.980 55 L CA -0.441 54.418 54.840 0.032 0.000 0.836 55 L CB 1.298 43.372 42.059 0.025 0.000 1.238 55 L HN -0.107 nan 8.230 nan 0.000 0.408 56 I N 6.302 126.804 120.570 -0.113 0.000 2.362 56 I HA 0.447 4.618 4.170 0.001 0.000 0.289 56 I C -0.592 175.291 176.117 -0.389 0.000 0.994 56 I CA -0.455 60.697 61.300 -0.247 0.000 1.158 56 I CB 1.587 39.468 38.000 -0.198 0.000 1.315 56 I HN 0.475 nan 8.210 nan 0.000 0.451 57 I N 6.186 126.472 120.570 -0.472 0.000 2.389 57 I HA 0.399 4.569 4.170 0.001 0.000 0.288 57 I C -0.826 174.949 176.117 -0.570 0.000 0.999 57 I CA -0.429 60.618 61.300 -0.422 0.000 1.129 57 I CB 1.331 39.182 38.000 -0.248 0.000 1.288 57 I HN 0.322 nan 8.210 nan 0.000 0.444 58 F N 6.710 126.479 119.950 -0.302 0.000 2.458 58 F HA 0.556 5.083 4.527 0.001 0.000 0.330 58 F C -2.145 173.555 175.800 -0.166 0.000 1.082 58 F CA -2.271 55.584 58.000 -0.241 0.000 0.995 58 F CB 1.181 39.970 39.000 -0.352 0.000 1.170 58 F HN 0.213 nan 8.300 nan 0.000 0.478 59 P HA 0.082 nan 4.420 nan 0.000 0.276 59 P C -0.782 176.532 177.300 0.024 0.000 1.261 59 P CA -0.671 62.462 63.100 0.055 0.000 0.800 59 P CB 0.522 32.276 31.700 0.090 0.000 1.066 60 E N 0.148 120.324 120.200 -0.041 0.000 2.413 60 E HA -0.079 4.271 4.350 0.001 0.000 0.263 60 E C -0.423 176.159 176.600 -0.030 0.000 1.015 60 E CA 0.071 56.363 56.400 -0.181 0.000 0.916 60 E CB -0.129 29.366 29.700 -0.340 0.000 0.947 60 E HN 0.396 nan 8.360 nan 0.000 0.440 61 Y N 0.439 120.772 120.300 0.055 0.000 4.907 61 Y HA -0.317 4.234 4.550 0.001 0.000 0.246 61 Y C 1.713 177.707 175.900 0.157 0.000 0.968 61 Y CA 1.022 59.197 58.100 0.125 0.000 1.961 61 Y CB -2.518 36.049 38.460 0.179 0.000 1.487 61 Y HN 0.598 nan 8.280 nan 0.000 0.575 62 S N -2.669 113.167 115.700 0.226 0.000 2.474 62 S HA -0.111 4.359 4.470 0.001 0.000 0.235 62 S C 1.638 176.321 174.600 0.139 0.000 0.997 62 S CA 1.409 59.737 58.200 0.214 0.000 0.949 62 S CB -0.161 63.014 63.200 -0.042 0.000 0.766 62 S HN 0.528 nan 8.310 nan 0.000 0.517 63 T N 1.334 115.965 114.554 0.129 0.000 3.010 63 T HA 0.177 4.527 4.350 0.001 0.000 0.252 63 T C 1.610 176.395 174.700 0.143 0.000 1.047 63 T CA 0.731 62.904 62.100 0.122 0.000 1.140 63 T CB -0.071 68.872 68.868 0.125 0.000 0.885 63 T HN 0.450 nan 8.240 nan 0.000 0.464 64 Q N -0.418 119.505 119.800 0.205 0.000 2.211 64 Q HA 0.438 4.779 4.340 0.001 0.000 0.242 64 Q C 1.012 177.188 176.000 0.295 0.000 0.825 64 Q CA 0.130 56.054 55.803 0.201 0.000 0.951 64 Q CB 1.423 30.307 28.738 0.243 0.000 1.130 64 Q HN 0.505 nan 8.270 nan 0.000 0.496 65 G N 1.007 110.016 108.800 0.348 0.000 2.645 65 G HA2 -0.268 3.693 3.960 0.001 0.000 0.239 65 G HA3 -0.268 3.693 3.960 0.001 0.000 0.239 65 G C -0.583 174.480 174.900 0.272 0.000 1.331 65 G CA -0.419 44.868 45.100 0.313 0.000 0.890 65 G HN 0.133 nan 8.290 nan 0.000 0.572 66 L N 0.736 122.049 121.223 0.150 0.000 2.913 66 L HA 0.370 4.711 4.340 0.001 0.000 0.283 66 L C 0.355 177.086 176.870 -0.232 0.000 1.336 66 L CA -0.460 54.359 54.840 -0.033 0.000 0.815 66 L CB 1.046 43.062 42.059 -0.071 0.000 1.188 66 L HN 0.563 nan 8.230 nan 0.000 0.551 67 N N 0.825 119.489 118.700 -0.060 0.000 2.421 67 N HA -0.014 4.726 4.740 0.001 0.000 0.260 67 N C 1.388 176.503 175.510 -0.658 0.000 1.173 67 N CA 0.478 53.406 53.050 -0.204 0.000 0.960 67 N CB 1.015 39.545 38.487 0.071 0.000 1.273 67 N HN 0.475 nan 8.380 nan 0.000 0.497 68 T N 0.154 114.118 114.554 -0.983 0.000 3.051 68 T HA -0.014 4.336 4.350 0.001 0.000 0.269 68 T C 1.457 175.763 174.700 -0.657 0.000 1.127 68 T CA 0.850 62.073 62.100 -1.462 0.000 1.107 68 T CB 0.050 68.363 68.868 -0.925 0.000 0.898 68 T HN 0.344 nan 8.240 nan 0.000 0.517 69 A N 1.474 124.048 122.820 -0.410 0.000 2.132 69 A HA 0.289 4.610 4.320 0.001 0.000 0.213 69 A C 2.034 179.502 177.584 -0.195 0.000 1.154 69 A CA 0.296 52.202 52.037 -0.218 0.000 0.753 69 A CB 0.001 18.895 19.000 -0.177 0.000 0.826 69 A HN 0.572 nan 8.150 nan 0.000 0.469 70 K N -1.295 118.910 120.400 -0.324 0.000 2.521 70 K HA 0.066 4.386 4.320 0.001 0.000 0.213 70 K C 0.982 177.283 176.600 -0.498 0.000 1.223 70 K CA 0.102 56.061 56.287 -0.546 0.000 1.013 70 K CB 0.213 32.093 32.500 -1.032 0.000 1.017 70 K HN 0.662 nan 8.250 nan 0.000 0.591 71 W N 0.890 122.039 121.300 -0.251 0.000 2.961 71 W HA 0.112 4.773 4.660 0.001 0.000 0.240 71 W C 0.556 177.199 176.519 0.207 0.000 1.305 71 W CA 0.046 57.483 57.345 0.152 0.000 1.465 71 W CB -0.872 28.802 29.460 0.355 0.000 1.135 71 W HN -0.069 nan 8.180 nan 0.000 0.688 72 L N 1.638 123.065 121.223 0.341 0.000 2.616 72 L HA 0.128 4.468 4.340 0.001 0.000 0.229 72 L C 1.456 178.385 176.870 0.099 0.000 1.110 72 L CA 0.302 55.211 54.840 0.115 0.000 0.884 72 L CB -0.321 41.746 42.059 0.015 0.000 1.115 72 L HN -0.086 nan 8.230 nan 0.000 0.481 73 S N -1.189 114.569 115.700 0.097 0.000 2.592 73 S HA 0.087 4.558 4.470 0.001 0.000 0.271 73 S C 1.086 175.778 174.600 0.154 0.000 1.326 73 S CA -0.675 57.574 58.200 0.081 0.000 1.024 73 S CB 1.217 64.424 63.200 0.012 0.000 0.921 73 S HN 0.073 nan 8.310 nan 0.000 0.527 74 E N 1.308 121.578 120.200 0.117 0.000 2.118 74 E HA -0.210 4.140 4.350 0.001 0.000 0.195 74 E C 1.755 178.453 176.600 0.164 0.000 0.992 74 E CA 1.414 57.883 56.400 0.116 0.000 0.804 74 E CB -0.377 29.367 29.700 0.074 0.000 0.741 74 E HN 0.951 nan 8.360 nan 0.000 0.458 75 E N -0.580 119.748 120.200 0.213 0.000 2.209 75 E HA -0.173 4.177 4.350 0.001 0.000 0.196 75 E C 0.938 177.752 176.600 0.356 0.000 0.993 75 E CA 0.709 57.271 56.400 0.269 0.000 0.819 75 E CB -0.001 29.896 29.700 0.328 0.000 0.745 75 E HN 0.130 nan 8.360 nan 0.000 0.477 76 F N 0.164 120.180 119.950 0.110 0.000 2.727 76 F HA 0.290 4.818 4.527 0.001 0.000 0.302 76 F C 0.292 176.173 175.800 0.134 0.000 1.097 76 F CA 0.147 58.235 58.000 0.146 0.000 1.330 76 F CB 0.417 39.549 39.000 0.220 0.000 1.084 76 F HN -0.124 nan 8.300 nan 0.000 0.578 77 L N 0.778 122.142 121.223 0.235 0.000 2.334 77 L HA 0.572 4.912 4.340 0.001 0.000 0.273 77 L C -0.550 176.358 176.870 0.064 0.000 1.013 77 L CA -0.684 54.240 54.840 0.140 0.000 0.816 77 L CB 2.186 44.320 42.059 0.125 0.000 1.278 77 L HN -0.212 nan 8.230 nan 0.000 0.431 78 L N 0.678 121.917 121.223 0.027 0.000 2.309 78 L HA 0.555 4.896 4.340 0.001 0.000 0.261 78 L C -1.102 175.761 176.870 -0.012 0.000 1.021 78 L CA -1.061 53.776 54.840 -0.006 0.000 0.823 78 L CB 2.270 44.311 42.059 -0.030 0.000 1.366 78 L HN 0.450 nan 8.230 nan 0.000 0.423 79 D N 0.950 121.337 120.400 -0.022 0.000 2.225 79 D HA 0.424 5.064 4.640 0.001 0.000 0.249 79 D C -0.709 175.575 176.300 -0.027 0.000 1.052 79 D CA -0.133 53.856 54.000 -0.019 0.000 0.909 79 D CB 2.626 43.414 40.800 -0.020 0.000 1.186 79 D HN 0.013 nan 8.370 nan 0.000 0.431 80 V N 3.718 123.621 119.914 -0.019 0.000 2.349 80 V HA 0.286 4.407 4.120 0.001 0.000 0.284 80 V C -2.092 173.990 176.094 -0.019 0.000 1.014 80 V CA -1.337 60.951 62.300 -0.020 0.000 0.826 80 V CB 1.461 33.272 31.823 -0.020 0.000 1.009 80 V HN 0.413 nan 8.190 nan 0.000 0.431 81 P HA 0.778 nan 4.420 nan 0.000 0.277 81 P C 0.090 177.367 177.300 -0.039 0.000 1.271 81 P CA -0.148 62.936 63.100 -0.027 0.000 0.795 81 P CB 1.264 32.950 31.700 -0.024 0.000 1.101 82 G N -1.078 107.688 108.800 -0.057 0.000 2.430 82 G HA2 0.165 4.126 3.960 0.001 0.000 0.300 82 G HA3 0.165 4.126 3.960 0.001 0.000 0.300 82 G C 0.066 174.908 174.900 -0.096 0.000 1.330 82 G CA -0.677 44.383 45.100 -0.066 0.000 0.813 82 G HN 0.249 nan 8.290 nan 0.000 0.487 83 K N -0.333 120.010 120.400 -0.096 0.000 2.113 83 K HA -0.140 4.180 4.320 0.001 0.000 0.208 83 K C 2.096 178.588 176.600 -0.180 0.000 1.047 83 K CA 2.000 58.218 56.287 -0.115 0.000 0.928 83 K CB 0.036 32.479 32.500 -0.094 0.000 0.716 83 K HN 0.466 nan 8.250 nan 0.000 0.446 84 E N -0.205 119.864 120.200 -0.218 0.000 2.107 84 E HA -0.114 4.236 4.350 0.001 0.000 0.191 84 E C 2.048 178.326 176.600 -0.536 0.000 0.982 84 E CA 1.704 57.881 56.400 -0.372 0.000 0.809 84 E CB -0.320 29.178 29.700 -0.335 0.000 0.756 84 E HN 0.436 nan 8.360 nan 0.000 0.459 85 T N -0.683 113.675 114.554 -0.326 0.000 2.962 85 T HA -0.074 4.276 4.350 0.001 0.000 0.270 85 T C 1.442 176.021 174.700 -0.202 0.000 1.088 85 T CA 0.713 62.670 62.100 -0.237 0.000 1.127 85 T CB -0.051 68.770 68.868 -0.079 0.000 0.883 85 T HN -0.019 nan 8.240 nan 0.000 0.493 86 E N 1.430 121.516 120.200 -0.188 0.000 2.152 86 E HA 0.065 4.416 4.350 0.001 0.000 0.192 86 E C 2.266 178.773 176.600 -0.155 0.000 0.983 86 E CA 0.606 56.925 56.400 -0.134 0.000 0.818 86 E CB -0.356 29.280 29.700 -0.107 0.000 0.758 86 E HN 0.529 nan 8.360 nan 0.000 0.467 87 L N 0.048 121.121 121.223 -0.250 0.000 2.093 87 L HA -0.185 4.155 4.340 0.001 0.000 0.208 87 L C 2.494 179.246 176.870 -0.196 0.000 1.085 87 L CA 1.031 55.727 54.840 -0.239 0.000 0.755 87 L CB -0.513 41.346 42.059 -0.332 0.000 0.904 87 L HN 0.084 nan 8.230 nan 0.000 0.435 88 Y N 0.004 120.088 120.300 -0.361 0.000 2.200 88 Y HA -0.159 4.392 4.550 0.001 0.000 0.290 88 Y C 2.638 178.351 175.900 -0.312 0.000 1.137 88 Y CA 0.563 58.303 58.100 -0.601 0.000 1.163 88 Y CB -1.135 36.548 38.460 -1.295 0.000 0.988 88 Y HN 0.110 nan 8.280 nan 0.000 0.518 89 A N 0.129 122.921 122.820 -0.046 0.000 1.898 89 A HA -0.217 4.103 4.320 0.001 0.000 0.216 89 A C 2.347 179.940 177.584 0.014 0.000 1.181 89 A CA 1.861 53.901 52.037 0.004 0.000 0.620 89 A CB -0.671 18.321 19.000 -0.014 0.000 0.819 89 A HN 0.405 nan 8.150 nan 0.000 0.442 90 K N -0.221 120.179 120.400 -0.001 0.000 2.063 90 K HA -0.121 4.200 4.320 0.001 0.000 0.208 90 K C 2.105 178.752 176.600 0.079 0.000 1.048 90 K CA 1.354 57.654 56.287 0.022 0.000 0.928 90 K CB -0.342 32.161 32.500 0.004 0.000 0.713 90 K HN 0.355 nan 8.250 nan 0.000 0.442 91 A N 0.721 123.601 122.820 0.100 0.000 1.898 91 A HA -0.153 4.167 4.320 0.001 0.000 0.216 91 A C 2.413 180.057 177.584 0.099 0.000 1.181 91 A CA 1.577 53.710 52.037 0.160 0.000 0.620 91 A CB -0.944 18.091 19.000 0.058 0.000 0.819 91 A HN 0.570 nan 8.150 nan 0.000 0.442 92 C N -0.793 118.562 119.300 0.091 0.000 2.425 92 C HA -0.051 4.409 4.460 0.001 0.000 0.277 92 C C 2.691 177.706 174.990 0.041 0.000 1.280 92 C CA 1.351 60.417 59.018 0.080 0.000 1.744 92 C CB -0.929 26.878 27.740 0.112 0.000 1.989 92 C HN 0.714 nan 8.230 nan 0.000 0.491 93 K N 0.893 121.316 120.400 0.038 0.000 2.057 93 K HA -0.150 4.170 4.320 0.001 0.000 0.206 93 K C 1.922 178.548 176.600 0.044 0.000 1.050 93 K CA 1.416 57.713 56.287 0.017 0.000 0.935 93 K CB -0.142 32.363 32.500 0.008 0.000 0.715 93 K HN 0.544 nan 8.250 nan 0.000 0.439 94 E N -0.245 120.010 120.200 0.093 0.000 2.072 94 E HA -0.155 4.195 4.350 0.001 0.000 0.191 94 E C 1.743 178.425 176.600 0.136 0.000 0.985 94 E CA 1.095 57.563 56.400 0.112 0.000 0.801 94 E CB -0.022 29.767 29.700 0.147 0.000 0.750 94 E HN 0.392 nan 8.360 nan 0.000 0.452 95 A N 0.664 123.590 122.820 0.178 0.000 2.169 95 A HA -0.024 4.297 4.320 0.001 0.000 0.212 95 A C 0.454 178.087 177.584 0.081 0.000 1.153 95 A CA 0.182 52.313 52.037 0.157 0.000 0.756 95 A CB -0.076 19.008 19.000 0.140 0.000 0.813 95 A HN 0.124 nan 8.150 nan 0.000 0.471 96 K N -1.058 119.369 120.400 0.046 0.000 3.162 96 K HA -0.126 4.195 4.320 0.001 0.000 0.268 96 K C -0.363 176.233 176.600 -0.007 0.000 1.062 96 K CA 0.610 56.900 56.287 0.004 0.000 0.769 96 K CB -2.469 30.040 32.500 0.016 0.000 1.274 96 K HN 0.865 nan 8.250 nan 0.000 0.478 97 V N -3.446 116.458 119.914 -0.017 0.000 3.040 97 V HA 0.587 4.708 4.120 0.001 0.000 0.312 97 V C -0.069 175.991 176.094 -0.056 0.000 1.115 97 V CA -1.303 61.001 62.300 0.006 0.000 0.998 97 V CB 1.313 33.166 31.823 0.050 0.000 1.042 97 V HN 0.135 nan 8.190 nan 0.000 0.433 98 Y N 0.855 121.131 120.300 -0.040 0.000 2.309 98 Y HA 0.689 5.240 4.550 0.001 0.000 0.327 98 Y C 1.081 176.931 175.900 -0.083 0.000 1.172 98 Y CA 1.062 59.126 58.100 -0.059 0.000 1.280 98 Y CB 1.567 39.957 38.460 -0.116 0.000 1.234 98 Y HN 1.062 nan 8.280 nan 0.000 0.512 99 G N 1.179 110.011 108.800 0.054 0.000 2.591 99 G HA2 0.579 4.539 3.960 0.001 0.000 0.306 99 G HA3 0.579 4.539 3.960 0.001 0.000 0.306 99 G C -2.012 172.613 174.900 -0.459 0.000 1.334 99 G CA -0.697 44.260 45.100 -0.239 0.000 0.981 99 G HN 0.449 nan 8.290 nan 0.000 0.491 100 V N 1.801 121.261 119.914 -0.757 0.000 2.407 100 V HA 0.628 4.749 4.120 0.001 0.000 0.291 100 V C -0.933 174.721 176.094 -0.733 0.000 1.018 100 V CA -0.525 61.456 62.300 -0.531 0.000 0.842 100 V CB 0.603 32.261 31.823 -0.275 0.000 0.996 100 V HN 0.586 nan 8.190 nan 0.000 0.426 101 F N 1.657 121.542 119.950 -0.108 0.000 2.618 101 F HA 0.732 5.259 4.527 0.001 0.000 0.332 101 F C 0.426 176.147 175.800 -0.132 0.000 1.061 101 F CA -0.850 57.016 58.000 -0.223 0.000 0.974 101 F CB 2.161 40.873 39.000 -0.479 0.000 1.310 101 F HN 0.362 nan 8.300 nan 0.000 0.491 102 S N 2.136 117.875 115.700 0.064 0.000 2.519 102 S HA 0.806 5.276 4.470 0.001 0.000 0.309 102 S C -1.421 173.186 174.600 0.011 0.000 1.100 102 S CA -0.498 57.694 58.200 -0.014 0.000 1.059 102 S CB 0.329 63.480 63.200 -0.082 0.000 1.008 102 S HN 0.460 nan 8.310 nan 0.000 0.478 103 I N 4.967 125.510 120.570 -0.045 0.000 2.512 103 I HA 0.311 4.481 4.170 0.001 0.000 0.287 103 I C -0.721 175.301 176.117 -0.158 0.000 1.069 103 I CA -0.748 60.525 61.300 -0.045 0.000 1.056 103 I CB 1.948 39.947 38.000 -0.002 0.000 1.229 103 I HN 0.569 nan 8.210 nan 0.000 0.429 104 M N 5.032 124.524 119.600 -0.179 0.000 2.251 104 M HA 0.186 4.667 4.480 0.001 0.000 0.346 104 M C 0.297 176.502 176.300 -0.158 0.000 1.499 104 M CA 0.310 55.409 55.300 -0.335 0.000 1.128 104 M CB -0.311 32.085 32.600 -0.340 0.000 1.809 104 M HN 0.483 nan 8.290 nan 0.000 0.464 105 E N 3.528 123.640 120.200 -0.146 0.000 2.133 105 E HA 0.231 4.582 4.350 0.001 0.000 0.274 105 E C -0.431 176.171 176.600 0.003 0.000 0.930 105 E CA -0.678 55.702 56.400 -0.033 0.000 0.770 105 E CB 1.324 31.027 29.700 0.005 0.000 1.104 105 E HN 0.557 nan 8.360 nan 0.000 0.403 106 R N 4.253 124.757 120.500 0.008 0.000 2.504 106 R HA -0.066 4.275 4.340 0.001 0.000 0.291 106 R C -0.124 176.170 176.300 -0.009 0.000 0.974 106 R CA -0.011 56.089 56.100 -0.001 0.000 1.077 106 R CB 0.282 30.585 30.300 0.005 0.000 0.926 106 R HN 0.454 nan 8.270 nan 0.000 0.407 107 N N 5.229 123.881 118.700 -0.080 0.000 2.442 107 N HA 0.051 4.792 4.740 0.001 0.000 0.265 107 N C -1.869 173.602 175.510 -0.066 0.000 1.138 107 N CA -1.724 51.253 53.050 -0.121 0.000 0.956 107 N CB 1.501 39.772 38.487 -0.361 0.000 1.067 107 N HN 0.449 nan 8.380 nan 0.000 0.474 108 P HA -0.108 nan 4.420 nan 0.000 0.220 108 P C -0.295 176.980 177.300 -0.041 0.000 1.144 108 P CA 1.180 64.272 63.100 -0.013 0.000 0.800 108 P CB 0.175 31.882 31.700 0.011 0.000 0.772 109 D N -0.995 119.358 120.400 -0.079 0.000 2.428 109 D HA 0.066 4.706 4.640 0.001 0.000 0.221 109 D C 1.020 177.246 176.300 -0.123 0.000 1.123 109 D CA -0.138 53.800 54.000 -0.103 0.000 0.869 109 D CB 0.474 41.187 40.800 -0.145 0.000 1.032 109 D HN -0.055 nan 8.370 nan 0.000 0.506 110 S N 3.067 118.719 115.700 -0.081 0.000 2.507 110 S HA -0.112 4.358 4.470 0.001 0.000 0.235 110 S C 0.963 175.517 174.600 -0.077 0.000 0.988 110 S CA 0.348 58.505 58.200 -0.072 0.000 0.944 110 S CB -0.070 63.105 63.200 -0.041 0.000 0.762 110 S HN 0.437 nan 8.310 nan 0.000 0.526 111 N N 1.407 120.059 118.700 -0.082 0.000 2.313 111 N HA 0.246 4.987 4.740 0.001 0.000 0.207 111 N C -0.445 175.006 175.510 -0.100 0.000 1.141 111 N CA 0.221 53.232 53.050 -0.064 0.000 0.830 111 N CB 0.354 38.818 38.487 -0.038 0.000 1.008 111 N HN 0.563 nan 8.380 nan 0.000 0.481 112 K N 0.485 120.773 120.400 -0.188 0.000 2.435 112 K HA 0.316 4.636 4.320 0.001 0.000 0.251 112 K C -0.670 175.739 176.600 -0.319 0.000 0.954 112 K CA -0.814 55.292 56.287 -0.301 0.000 0.820 112 K CB 1.618 33.747 32.500 -0.618 0.000 1.292 112 K HN -0.165 nan 8.250 nan 0.000 0.436 113 N N 2.678 121.215 118.700 -0.273 0.000 2.416 113 N HA 0.114 4.854 4.740 0.001 0.000 0.246 113 N C -2.421 172.907 175.510 -0.302 0.000 1.260 113 N CA -1.209 51.671 53.050 -0.284 0.000 0.897 113 N CB 0.089 38.388 38.487 -0.313 0.000 1.110 113 N HN 0.301 nan 8.380 nan 0.000 0.439 114 P HA -0.003 nan 4.420 nan 0.000 0.268 114 P C -0.696 176.555 177.300 -0.082 0.000 1.208 114 P CA 0.360 63.398 63.100 -0.105 0.000 0.777 114 P CB 0.290 32.052 31.700 0.102 0.000 0.875 115 Y N 0.050 120.341 120.300 -0.015 0.000 2.354 115 Y HA 0.251 4.802 4.550 0.001 0.000 0.322 115 Y C 1.431 177.121 175.900 -0.350 0.000 1.253 115 Y CA -0.173 57.874 58.100 -0.087 0.000 1.272 115 Y CB 0.500 38.890 38.460 -0.117 0.000 1.255 115 Y HN 0.299 nan 8.280 nan 0.000 0.500 116 N N 1.081 119.625 118.700 -0.261 0.000 2.485 116 N HA 0.219 4.960 4.740 0.001 0.000 0.243 116 N C -1.448 173.838 175.510 -0.373 0.000 0.987 116 N CA 0.019 52.705 53.050 -0.607 0.000 0.940 116 N CB 0.676 38.704 38.487 -0.765 0.000 1.122 116 N HN 0.652 nan 8.380 nan 0.000 0.509 117 T N 1.503 115.866 114.554 -0.318 0.000 2.885 117 T HA 0.769 5.119 4.350 0.001 0.000 0.285 117 T C -0.625 173.992 174.700 -0.139 0.000 1.019 117 T CA -0.580 61.389 62.100 -0.219 0.000 1.010 117 T CB 1.633 70.412 68.868 -0.150 0.000 1.022 117 T HN 0.554 nan 8.240 nan 0.000 0.466 118 A N 2.612 125.400 122.820 -0.054 0.000 2.386 118 A HA 0.922 5.242 4.320 0.001 0.000 0.311 118 A C -0.687 176.934 177.584 0.061 0.000 1.068 118 A CA -0.927 51.123 52.037 0.022 0.000 0.743 118 A CB 0.763 19.805 19.000 0.071 0.000 1.258 118 A HN 0.944 nan 8.150 nan 0.000 0.429 119 I N -0.933 119.686 120.570 0.081 0.000 2.730 119 I HA 0.750 4.921 4.170 0.001 0.000 0.298 119 I C -1.208 174.973 176.117 0.106 0.000 1.089 119 I CA -1.001 60.362 61.300 0.105 0.000 1.041 119 I CB 2.080 40.162 38.000 0.138 0.000 1.235 119 I HN 0.468 nan 8.210 nan 0.000 0.423 120 I N 5.230 125.854 120.570 0.091 0.000 2.404 120 I HA 0.505 4.676 4.170 0.001 0.000 0.293 120 I C -0.574 175.626 176.117 0.138 0.000 0.992 120 I CA -0.622 60.730 61.300 0.087 0.000 1.149 120 I CB 2.044 40.074 38.000 0.050 0.000 1.315 120 I HN 0.450 nan 8.210 nan 0.000 0.446 121 I N 4.775 125.451 120.570 0.175 0.000 2.474 121 I HA 0.265 4.436 4.170 0.001 0.000 0.294 121 I C -0.522 175.623 176.117 0.045 0.000 1.005 121 I CA -0.810 60.576 61.300 0.143 0.000 1.113 121 I CB 1.922 40.057 38.000 0.226 0.000 1.289 121 I HN 0.577 nan 8.210 nan 0.000 0.436 122 D N 6.133 126.476 120.400 -0.095 0.000 2.423 122 D HA 0.250 4.891 4.640 0.001 0.000 0.255 122 D C -2.279 173.757 176.300 -0.441 0.000 1.174 122 D CA -2.229 51.473 54.000 -0.497 0.000 1.008 122 D CB 0.368 40.940 40.800 -0.380 0.000 1.101 122 D HN 0.133 nan 8.370 nan 0.000 0.516 123 P HA -0.067 nan 4.420 nan 0.000 0.225 123 P C 0.675 177.876 177.300 -0.165 0.000 1.148 123 P CA 1.163 64.080 63.100 -0.304 0.000 0.779 123 P CB 0.156 31.680 31.700 -0.293 0.000 0.780 124 Q N -1.426 118.274 119.800 -0.165 0.000 2.403 124 Q HA 0.295 4.635 4.340 0.001 0.000 0.203 124 Q C 1.329 177.293 176.000 -0.061 0.000 0.932 124 Q CA 0.762 56.511 55.803 -0.090 0.000 0.945 124 Q CB -0.648 28.043 28.738 -0.078 0.000 1.045 124 Q HN 0.178 nan 8.270 nan 0.000 0.511 125 G N 0.164 108.925 108.800 -0.065 0.000 2.149 125 G HA2 -0.196 3.764 3.960 0.001 0.000 0.235 125 G HA3 -0.196 3.764 3.960 0.001 0.000 0.235 125 G C -0.536 174.353 174.900 -0.017 0.000 1.018 125 G CA -0.211 44.874 45.100 -0.026 0.000 0.728 125 G HN 0.151 nan 8.290 nan 0.000 0.508 126 E N -0.217 119.968 120.200 -0.025 0.000 2.183 126 E HA 0.479 4.830 4.350 0.001 0.000 0.271 126 E C 0.613 177.220 176.600 0.013 0.000 0.919 126 E CA -0.955 55.440 56.400 -0.009 0.000 0.781 126 E CB 1.647 31.338 29.700 -0.016 0.000 1.140 126 E HN 0.344 nan 8.360 nan 0.000 0.402 127 I N 3.987 124.571 120.570 0.024 0.000 2.581 127 I HA -0.022 4.149 4.170 0.001 0.000 0.285 127 I C 1.514 177.653 176.117 0.036 0.000 1.129 127 I CA 0.400 61.726 61.300 0.043 0.000 1.397 127 I CB 0.096 38.118 38.000 0.037 0.000 1.399 127 I HN 0.519 nan 8.210 nan 0.000 0.537 128 I N 4.462 125.063 120.570 0.052 0.000 4.139 128 I HA 0.405 4.575 4.170 0.001 0.000 0.335 128 I C -0.025 176.117 176.117 0.042 0.000 1.327 128 I CA 0.062 61.390 61.300 0.047 0.000 1.112 128 I CB 0.605 38.646 38.000 0.068 0.000 1.058 128 I HN 0.408 nan 8.210 nan 0.000 0.396 129 L N 1.916 123.168 121.223 0.048 0.000 2.526 129 L HA 0.541 4.882 4.340 0.001 0.000 0.263 129 L C -1.391 175.511 176.870 0.053 0.000 0.943 129 L CA -0.467 54.398 54.840 0.043 0.000 0.859 129 L CB 2.044 44.123 42.059 0.033 0.000 1.313 129 L HN 0.098 nan 8.230 nan 0.000 0.406 130 K N 3.762 124.192 120.400 0.051 0.000 2.471 130 K HA 0.435 4.756 4.320 0.001 0.000 0.252 130 K C -2.262 174.390 176.600 0.086 0.000 0.938 130 K CA -0.563 55.752 56.287 0.047 0.000 0.796 130 K CB 1.764 34.266 32.500 0.004 0.000 1.161 130 K HN 0.557 nan 8.250 nan 0.000 0.425 131 Y N 3.139 123.401 120.300 -0.063 0.000 2.406 131 Y HA 0.461 5.011 4.550 0.001 0.000 0.340 131 Y C -1.424 174.412 175.900 -0.107 0.000 0.975 131 Y CA -0.818 57.236 58.100 -0.077 0.000 1.056 131 Y CB 1.605 40.034 38.460 -0.051 0.000 1.210 131 Y HN 0.564 nan 8.280 nan 0.000 0.448 132 R N 4.591 124.564 120.500 -0.879 0.000 2.338 132 R HA 0.298 4.639 4.340 0.001 0.000 0.317 132 R C -0.771 174.872 176.300 -1.096 0.000 0.968 132 R CA -1.113 54.498 56.100 -0.816 0.000 0.849 132 R CB 1.400 31.309 30.300 -0.651 0.000 1.128 132 R HN 0.637 nan 8.270 nan 0.000 0.448 133 K N 3.579 123.551 120.400 -0.713 0.000 2.405 133 K HA -0.108 4.212 4.320 0.001 0.000 0.273 133 K C 0.718 177.209 176.600 -0.183 0.000 1.116 133 K CA 0.194 56.267 56.287 -0.356 0.000 1.155 133 K CB 0.356 32.793 32.500 -0.106 0.000 0.858 133 K HN 0.598 nan 8.250 nan 0.000 0.477 134 L N 4.306 125.479 121.223 -0.083 0.000 2.156 134 L HA -0.052 4.288 4.340 0.001 0.000 0.208 134 L C 0.282 176.870 176.870 -0.469 0.000 1.095 134 L CA 0.815 55.497 54.840 -0.263 0.000 0.770 134 L CB -0.035 41.870 42.059 -0.256 0.000 0.914 134 L HN 0.535 nan 8.230 nan 0.000 0.439 135 F N -0.216 119.831 119.950 0.160 0.000 2.451 135 F HA 0.383 4.910 4.527 0.001 0.000 0.367 135 F C -2.301 173.747 175.800 0.413 0.000 1.100 135 F CA -2.563 55.586 58.000 0.248 0.000 1.171 135 F CB 0.268 39.374 39.000 0.177 0.000 1.405 135 F HN -0.277 nan 8.300 nan 0.000 0.482 136 P HA -0.151 nan 4.420 nan 0.000 0.267 136 P C -0.313 177.221 177.300 0.390 0.000 1.200 136 P CA -0.121 63.208 63.100 0.381 0.000 0.772 136 P CB 0.548 32.397 31.700 0.249 0.000 0.855 137 W N 4.570 125.930 121.300 0.100 0.000 1.564 137 W HA 0.093 4.753 4.660 0.001 0.000 0.480 137 W C -0.420 176.057 176.519 -0.069 0.000 0.699 137 W CA -0.413 56.856 57.345 -0.127 0.000 1.985 137 W CB -1.462 27.998 29.460 0.000 0.000 1.738 137 W HN 0.253 nan 8.180 nan 0.000 0.218 138 N N 4.597 123.284 118.700 -0.022 0.000 2.479 138 N HA 0.063 4.803 4.740 0.001 0.000 0.257 138 N C -1.241 174.190 175.510 -0.132 0.000 1.232 138 N CA -0.637 52.383 53.050 -0.051 0.000 0.920 138 N CB 0.543 39.052 38.487 0.036 0.000 1.105 138 N HN 0.249 nan 8.380 nan 0.000 0.444 139 P HA 0.189 nan 4.420 nan 0.000 0.261 139 P C 1.162 178.486 177.300 0.041 0.000 1.268 139 P CA 0.166 63.305 63.100 0.064 0.000 0.833 139 P CB 0.524 32.342 31.700 0.197 0.000 1.231 140 I N 0.012 120.436 120.570 -0.244 0.000 2.546 140 I HA -0.018 4.152 4.170 0.001 0.000 0.255 140 I C 0.349 176.435 176.117 -0.052 0.000 1.163 140 I CA 0.681 61.703 61.300 -0.464 0.000 1.457 140 I CB 0.292 37.784 38.000 -0.847 0.000 1.092 140 I HN -0.071 nan 8.210 nan 0.000 0.434 141 E N 2.007 122.146 120.200 -0.101 0.000 2.174 141 E HA 0.179 4.530 4.350 0.001 0.000 0.282 141 E C -1.890 174.358 176.600 -0.586 0.000 0.992 141 E CA -1.744 54.468 56.400 -0.313 0.000 0.803 141 E CB 1.081 30.787 29.700 0.010 0.000 1.090 141 E HN 0.113 nan 8.360 nan 0.000 0.396 142 P HA 0.044 nan 4.420 nan 0.000 0.268 142 P C -0.752 176.114 177.300 -0.724 0.000 1.329 142 P CA -0.237 62.288 63.100 -0.958 0.000 0.899 142 P CB 0.071 31.045 31.700 -1.210 0.000 1.378 143 W N 0.072 121.179 121.300 -0.322 0.000 2.137 143 W HA 0.168 4.828 4.660 0.001 0.000 0.344 143 W C 0.711 177.146 176.519 -0.141 0.000 1.286 143 W CA -0.822 56.383 57.345 -0.234 0.000 1.240 143 W CB -0.090 29.268 29.460 -0.171 0.000 1.141 143 W HN -0.046 nan 8.180 nan 0.000 0.579 144 Y N 3.602 123.905 120.300 0.006 0.000 2.319 144 Y HA 0.201 4.751 4.550 0.001 0.000 0.328 144 Y C -1.688 174.282 175.900 0.117 0.000 1.133 144 Y CA -2.389 55.670 58.100 -0.068 0.000 1.265 144 Y CB 0.265 38.506 38.460 -0.365 0.000 1.218 144 Y HN 0.089 nan 8.280 nan 0.000 0.508 145 P HA 0.008 nan 4.420 nan 0.000 0.262 145 P C -0.242 177.169 177.300 0.186 0.000 1.182 145 P CA 0.290 63.361 63.100 -0.048 0.000 0.761 145 P CB 0.439 32.001 31.700 -0.229 0.000 0.795 146 G N 2.661 111.470 108.800 0.016 0.000 2.491 146 G HA2 0.109 4.069 3.960 0.001 0.000 0.238 146 G HA3 0.109 4.069 3.960 0.001 0.000 0.238 146 G C 0.444 175.277 174.900 -0.113 0.000 1.277 146 G CA -0.337 44.676 45.100 -0.144 0.000 0.851 146 G HN 0.581 nan 8.290 nan 0.000 0.573 147 D N 0.510 120.782 120.400 -0.213 0.000 2.469 147 D HA -0.031 4.610 4.640 0.001 0.000 0.213 147 D C 1.645 177.881 176.300 -0.107 0.000 1.135 147 D CA -0.064 53.877 54.000 -0.098 0.000 0.834 147 D CB -0.019 40.761 40.800 -0.032 0.000 1.009 147 D HN 0.380 nan 8.370 nan 0.000 0.507 148 L N 0.360 121.494 121.223 -0.149 0.000 2.592 148 L HA 0.360 4.701 4.340 0.001 0.000 0.227 148 L C 1.377 178.251 176.870 0.008 0.000 1.127 148 L CA 0.210 55.002 54.840 -0.080 0.000 0.884 148 L CB -0.370 41.625 42.059 -0.107 0.000 1.065 148 L HN 0.226 nan 8.230 nan 0.000 0.457 149 G N 1.452 110.267 108.800 0.025 0.000 2.601 149 G HA2 -0.354 3.606 3.960 0.001 0.000 0.252 149 G HA3 -0.354 3.606 3.960 0.001 0.000 0.252 149 G C -0.400 174.615 174.900 0.192 0.000 1.294 149 G CA 0.102 45.251 45.100 0.081 0.000 0.912 149 G HN 0.105 nan 8.290 nan 0.000 0.574 150 M N 2.837 122.519 119.600 0.137 0.000 2.060 150 M HA 0.561 5.041 4.480 0.001 0.000 0.342 150 M C -2.127 174.197 176.300 0.040 0.000 1.031 150 M CA -2.908 52.441 55.300 0.082 0.000 0.981 150 M CB 1.388 34.015 32.600 0.045 0.000 1.376 150 M HN 0.495 nan 8.290 nan 0.000 0.397 151 P HA 0.408 nan 4.420 nan 0.000 0.279 151 P C -1.233 176.065 177.300 -0.004 0.000 1.252 151 P CA -0.434 62.682 63.100 0.026 0.000 0.811 151 P CB 1.432 33.160 31.700 0.047 0.000 1.035 152 V N 1.306 121.218 119.914 -0.003 0.000 2.735 152 V HA 0.514 4.634 4.120 0.001 0.000 0.310 152 V C 0.347 176.431 176.094 -0.017 0.000 1.061 152 V CA -0.277 62.014 62.300 -0.014 0.000 0.913 152 V CB 1.922 33.735 31.823 -0.017 0.000 1.005 152 V HN 1.049 nan 8.190 nan 0.000 0.428 153 C N 2.061 121.343 119.300 -0.029 0.000 3.236 153 C HA 0.752 5.213 4.460 0.001 0.000 0.312 153 C C -0.617 174.339 174.990 -0.056 0.000 1.374 153 C CA -0.851 58.151 59.018 -0.027 0.000 1.455 153 C CB 1.928 29.665 27.740 -0.007 0.000 1.834 153 C HN 0.783 nan 8.230 nan 0.000 0.460 154 E N 0.858 121.031 120.200 -0.045 0.000 2.313 154 E HA 0.517 4.867 4.350 0.001 0.000 0.276 154 E C 0.422 176.930 176.600 -0.153 0.000 1.031 154 E CA 0.408 56.761 56.400 -0.079 0.000 0.857 154 E CB 1.659 31.338 29.700 -0.034 0.000 1.040 154 E HN 0.986 nan 8.360 nan 0.000 0.408 155 G N 2.836 111.438 108.800 -0.330 0.000 3.209 155 G HA2 0.552 4.512 3.960 0.001 0.000 0.236 155 G HA3 0.552 4.512 3.960 0.001 0.000 0.236 155 G C -2.586 171.882 174.900 -0.720 0.000 1.329 155 G CA -0.976 43.661 45.100 -0.771 0.000 1.015 155 G HN 0.302 nan 8.290 nan 0.000 0.571 156 P HA 0.309 nan 4.420 nan 0.000 0.281 156 P C 0.520 177.489 177.300 -0.551 0.000 1.249 156 P CA 0.867 63.597 63.100 -0.618 0.000 0.810 156 P CB 1.213 32.548 31.700 -0.608 0.000 1.008 157 G N 0.942 109.652 108.800 -0.151 0.000 2.273 157 G HA2 -0.083 3.878 3.960 0.001 0.000 0.280 157 G HA3 -0.083 3.878 3.960 0.001 0.000 0.280 157 G C 0.810 175.737 174.900 0.046 0.000 1.047 157 G CA 0.667 45.802 45.100 0.057 0.000 0.869 157 G HN 1.087 nan 8.290 nan 0.000 0.502 158 G N -1.690 107.087 108.800 -0.038 0.000 2.160 158 G HA2 0.089 4.049 3.960 0.001 0.000 0.251 158 G HA3 0.089 4.049 3.960 0.001 0.000 0.251 158 G C 0.645 175.520 174.900 -0.042 0.000 1.008 158 G CA 1.234 46.319 45.100 -0.025 0.000 0.724 158 G HN 2.443 nan 8.290 nan 0.000 0.514 159 S N -0.487 115.137 115.700 -0.127 0.000 2.562 159 S HA 0.702 5.172 4.470 0.001 0.000 0.275 159 S C 0.016 174.532 174.600 -0.141 0.000 1.281 159 S CA -0.701 57.427 58.200 -0.120 0.000 1.045 159 S CB 1.953 65.015 63.200 -0.230 0.000 0.962 159 S HN 0.230 nan 8.310 nan 0.000 0.503 160 K N 3.380 123.734 120.400 -0.077 0.000 2.292 160 K HA 0.379 4.700 4.320 0.001 0.000 0.270 160 K C -0.656 175.907 176.600 -0.061 0.000 1.062 160 K CA -0.176 56.067 56.287 -0.073 0.000 0.916 160 K CB 0.916 33.387 32.500 -0.047 0.000 1.166 160 K HN 0.650 nan 8.250 nan 0.000 0.458 161 L N 1.805 122.968 121.223 -0.099 0.000 2.350 161 L HA 0.568 4.908 4.340 0.001 0.000 0.275 161 L C 0.274 177.119 176.870 -0.042 0.000 1.099 161 L CA -0.592 54.197 54.840 -0.083 0.000 0.808 161 L CB 1.328 43.295 42.059 -0.155 0.000 1.149 161 L HN 0.596 nan 8.230 nan 0.000 0.442 162 A N 2.614 125.428 122.820 -0.011 0.000 2.539 162 A HA 0.759 5.079 4.320 0.001 0.000 0.296 162 A C -1.516 176.000 177.584 -0.112 0.000 1.073 162 A CA -0.519 51.506 52.037 -0.020 0.000 0.700 162 A CB 2.220 21.268 19.000 0.080 0.000 1.296 162 A HN 0.417 nan 8.150 nan 0.000 0.405 163 V N 1.425 121.202 119.914 -0.229 0.000 2.656 163 V HA 0.678 4.798 4.120 0.001 0.000 0.307 163 V C -0.240 175.544 176.094 -0.516 0.000 1.051 163 V CA -0.229 61.876 62.300 -0.326 0.000 0.893 163 V CB 1.076 32.797 31.823 -0.170 0.000 0.999 163 V HN 1.791 nan 8.190 nan 0.000 0.426 164 C N 5.814 124.820 119.300 -0.489 0.000 2.719 164 C HA 0.799 5.260 4.460 0.001 0.000 0.327 164 C C -0.417 174.536 174.990 -0.062 0.000 1.238 164 C CA -1.007 57.838 59.018 -0.289 0.000 1.727 164 C CB 1.022 28.613 27.740 -0.249 0.000 2.256 164 C HN 0.805 nan 8.230 nan 0.000 0.489 165 I N 3.011 123.651 120.570 0.118 0.000 2.389 165 I HA 0.362 4.533 4.170 0.001 0.000 0.288 165 I C 1.320 177.451 176.117 0.024 0.000 0.999 165 I CA 0.423 61.755 61.300 0.053 0.000 1.129 165 I CB 1.758 39.786 38.000 0.047 0.000 1.288 165 I HN 1.208 nan 8.210 nan 0.000 0.444 166 S N 4.251 119.936 115.700 -0.025 0.000 4.117 166 S HA -0.497 3.973 4.470 0.001 0.000 0.538 166 S C 1.705 176.310 174.600 0.008 0.000 0.983 166 S CA 2.223 60.359 58.200 -0.105 0.000 3.437 166 S CB -1.062 61.808 63.200 -0.551 0.000 2.298 166 S HN 0.929 nan 8.310 nan 0.000 0.460 167 H N 2.703 121.641 119.070 -0.221 0.000 2.489 167 H HA 0.025 4.581 4.556 0.001 0.000 0.295 167 H C 1.571 176.992 175.328 0.155 0.000 1.082 167 H CA 2.026 58.093 56.048 0.031 0.000 1.295 167 H CB -0.835 28.960 29.762 0.054 0.000 1.380 167 H HN 0.580 nan 8.280 nan 0.000 0.548 168 D N -0.473 119.952 120.400 0.041 0.000 2.182 168 D HA -0.107 4.533 4.640 0.001 0.000 0.201 168 D C 2.270 178.559 176.300 -0.019 0.000 0.986 168 D CA 1.364 55.401 54.000 0.062 0.000 0.847 168 D CB -0.747 40.202 40.800 0.248 0.000 0.942 168 D HN 0.643 nan 8.370 nan 0.000 0.467 169 G N -0.019 108.796 108.800 0.025 0.000 2.534 169 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 169 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 169 G C 1.329 176.236 174.900 0.011 0.000 1.128 169 G CA 0.133 45.260 45.100 0.045 0.000 0.784 169 G HN 0.129 nan 8.290 nan 0.000 0.542 170 M N 0.689 120.271 119.600 -0.030 0.000 2.595 170 M HA 0.264 4.745 4.480 0.001 0.000 0.248 170 M C 0.256 176.496 176.300 -0.101 0.000 1.119 170 M CA 0.130 55.418 55.300 -0.019 0.000 1.079 170 M CB -0.218 32.422 32.600 0.067 0.000 1.472 170 M HN 0.009 nan 8.290 nan 0.000 0.501 171 I N 2.896 123.340 120.570 -0.210 0.000 2.347 171 I HA 0.182 4.353 4.170 0.001 0.000 0.283 171 I C -1.438 174.588 176.117 -0.151 0.000 1.058 171 I CA -1.894 59.233 61.300 -0.289 0.000 1.202 171 I CB 0.542 38.120 38.000 -0.704 0.000 1.386 171 I HN -0.076 nan 8.210 nan 0.000 0.475 172 P HA -0.142 nan 4.420 nan 0.000 0.219 172 P C 0.976 178.236 177.300 -0.066 0.000 1.146 172 P CA 1.291 64.370 63.100 -0.034 0.000 0.808 172 P CB 0.567 32.255 31.700 -0.020 0.000 0.779 173 E N -0.458 119.702 120.200 -0.066 0.000 2.153 173 E HA -0.130 4.220 4.350 0.001 0.000 0.194 173 E C 1.895 178.475 176.600 -0.033 0.000 0.988 173 E CA 0.593 56.969 56.400 -0.040 0.000 0.811 173 E CB -0.950 28.754 29.700 0.007 0.000 0.746 173 E HN 0.142 nan 8.360 nan 0.000 0.466 174 L N 0.107 121.318 121.223 -0.020 0.000 2.095 174 L HA 0.082 4.423 4.340 0.001 0.000 0.204 174 L C 1.997 178.827 176.870 -0.066 0.000 1.080 174 L CA 1.725 56.596 54.840 0.051 0.000 0.759 174 L CB -0.863 41.294 42.059 0.163 0.000 0.914 174 L HN 0.100 nan 8.230 nan 0.000 0.439 175 A N -0.419 122.299 122.820 -0.171 0.000 1.933 175 A HA -0.255 4.065 4.320 0.001 0.000 0.218 175 A C 2.440 179.802 177.584 -0.370 0.000 1.175 175 A CA 1.756 53.473 52.037 -0.533 0.000 0.628 175 A CB -0.563 18.214 19.000 -0.371 0.000 0.814 175 A HN 0.439 nan 8.150 nan 0.000 0.444 176 R N 0.174 120.562 120.500 -0.187 0.000 2.081 176 R HA -0.170 4.171 4.340 0.001 0.000 0.235 176 R C 2.031 178.284 176.300 -0.078 0.000 1.131 176 R CA 2.052 58.078 56.100 -0.124 0.000 0.960 176 R CB -0.459 29.775 30.300 -0.110 0.000 0.856 176 R HN 0.551 nan 8.270 nan 0.000 0.436 177 E N -0.095 120.061 120.200 -0.073 0.000 2.077 177 E HA -0.107 4.244 4.350 0.001 0.000 0.193 177 E C 1.731 178.349 176.600 0.029 0.000 0.989 177 E CA 1.729 58.127 56.400 -0.005 0.000 0.800 177 E CB -0.411 29.294 29.700 0.008 0.000 0.746 177 E HN 0.399 nan 8.360 nan 0.000 0.452 178 A N 0.868 123.651 122.820 -0.062 0.000 1.883 178 A HA -0.090 4.231 4.320 0.001 0.000 0.217 178 A C 2.476 180.029 177.584 -0.051 0.000 1.186 178 A CA 2.293 54.296 52.037 -0.057 0.000 0.624 178 A CB -1.160 17.775 19.000 -0.108 0.000 0.822 178 A HN 0.414 nan 8.150 nan 0.000 0.444 179 A N -1.911 120.850 122.820 -0.099 0.000 1.930 179 A HA -0.115 4.205 4.320 0.001 0.000 0.217 179 A C 2.101 179.686 177.584 0.001 0.000 1.175 179 A CA 1.575 53.573 52.037 -0.066 0.000 0.627 179 A CB -0.806 18.136 19.000 -0.097 0.000 0.815 179 A HN 0.687 nan 8.150 nan 0.000 0.443 180 Y N 0.513 120.762 120.300 -0.085 0.000 2.384 180 Y HA -0.133 4.418 4.550 0.001 0.000 0.289 180 Y C 1.804 177.677 175.900 -0.045 0.000 1.152 180 Y CA 1.928 59.993 58.100 -0.058 0.000 1.258 180 Y CB -0.010 38.417 38.460 -0.056 0.000 0.979 180 Y HN 0.256 nan 8.280 nan 0.000 0.549 181 K N -1.314 119.086 120.400 -0.000 0.000 2.374 181 K HA 0.267 4.588 4.320 0.001 0.000 0.196 181 K C 1.107 177.665 176.600 -0.070 0.000 1.023 181 K CA 0.587 56.844 56.287 -0.051 0.000 1.103 181 K CB 0.475 32.981 32.500 0.010 0.000 0.848 181 K HN 0.398 nan 8.250 nan 0.000 0.528 182 G N 1.228 109.983 108.800 -0.074 0.000 2.255 182 G HA2 -0.234 3.726 3.960 0.001 0.000 0.196 182 G HA3 -0.234 3.726 3.960 0.001 0.000 0.196 182 G C 0.225 175.095 174.900 -0.051 0.000 0.998 182 G CA -0.269 44.788 45.100 -0.071 0.000 0.656 182 G HN 0.336 nan 8.290 nan 0.000 0.490 183 C N 2.801 122.080 119.300 -0.036 0.000 2.592 183 C HA 0.472 4.932 4.460 0.001 0.000 0.408 183 C C 1.668 176.653 174.990 -0.008 0.000 1.436 183 C CA 1.005 60.016 59.018 -0.012 0.000 1.595 183 C CB -0.567 27.182 27.740 0.015 0.000 2.487 183 C HN 0.653 nan 8.230 nan 0.000 0.610 184 N N 3.377 122.090 118.700 0.021 0.000 2.197 184 N HA 0.144 4.884 4.740 0.001 0.000 0.201 184 N C -0.695 174.914 175.510 0.165 0.000 1.148 184 N CA 0.069 53.155 53.050 0.060 0.000 0.883 184 N CB 0.333 38.847 38.487 0.044 0.000 1.012 184 N HN 0.401 nan 8.380 nan 0.000 0.507 185 V N 1.801 121.798 119.914 0.139 0.000 2.398 185 V HA 0.253 4.374 4.120 0.001 0.000 0.282 185 V C -1.610 174.582 176.094 0.163 0.000 1.014 185 V CA -0.899 61.506 62.300 0.174 0.000 0.838 185 V CB 0.684 32.592 31.823 0.142 0.000 1.018 185 V HN 0.116 nan 8.190 nan 0.000 0.432 186 Y N 5.939 126.251 120.300 0.020 0.000 2.477 186 Y HA 0.588 5.139 4.550 0.001 0.000 0.349 186 Y C 0.074 175.949 175.900 -0.041 0.000 0.977 186 Y CA -1.149 56.933 58.100 -0.029 0.000 1.214 186 Y CB 0.733 39.175 38.460 -0.031 0.000 1.124 186 Y HN 0.545 nan 8.280 nan 0.000 0.521 187 I N 6.781 127.185 120.570 -0.276 0.000 2.396 187 I HA 0.378 4.548 4.170 0.001 0.000 0.292 187 I C 0.045 175.903 176.117 -0.432 0.000 0.999 187 I CA -0.520 60.615 61.300 -0.275 0.000 1.310 187 I CB 1.112 39.003 38.000 -0.181 0.000 1.404 187 I HN 0.433 nan 8.210 nan 0.000 0.496 188 R N 7.804 128.134 120.500 -0.284 0.000 2.412 188 R HA 0.464 4.804 4.340 0.001 0.000 0.304 188 R C -0.879 175.404 176.300 -0.029 0.000 1.066 188 R CA -0.587 55.386 56.100 -0.212 0.000 0.923 188 R CB 0.864 31.037 30.300 -0.212 0.000 1.156 188 R HN 0.729 nan 8.270 nan 0.000 0.513 189 I N 0.330 120.874 120.570 -0.042 0.000 2.365 189 I HA 0.518 4.689 4.170 0.001 0.000 0.291 189 I C -0.501 175.624 176.117 0.013 0.000 1.004 189 I CA -0.201 61.097 61.300 -0.003 0.000 1.311 189 I CB 1.929 39.899 38.000 -0.050 0.000 1.401 189 I HN 0.361 nan 8.210 nan 0.000 0.491 190 S N 3.244 118.968 115.700 0.041 0.000 2.546 190 S HA 0.794 5.265 4.470 0.001 0.000 0.274 190 S C -0.109 174.448 174.600 -0.071 0.000 1.121 190 S CA -0.300 57.901 58.200 0.001 0.000 0.887 190 S CB 1.776 65.100 63.200 0.207 0.000 1.094 190 S HN 1.018 nan 8.310 nan 0.000 0.474 191 G N 2.563 111.277 108.800 -0.143 0.000 4.864 191 G HA2 0.364 4.324 3.960 0.001 0.000 0.280 191 G HA3 0.364 4.324 3.960 0.001 0.000 0.280 191 G C -0.424 174.326 174.900 -0.250 0.000 1.239 191 G CA -0.169 44.897 45.100 -0.057 0.000 0.951 191 G HN 0.535 nan 8.290 nan 0.000 0.583 192 Y N 1.395 121.499 120.300 -0.327 0.000 2.926 192 Y HA 0.384 4.935 4.550 0.001 0.000 0.506 192 Y C 2.043 177.677 175.900 -0.442 0.000 1.476 192 Y CA 0.823 58.673 58.100 -0.417 0.000 2.159 192 Y CB 0.317 38.529 38.460 -0.414 0.000 1.794 192 Y HN 0.355 nan 8.280 nan 0.000 0.668 193 S N -3.558 112.213 115.700 0.119 0.000 5.292 193 S HA -0.005 4.466 4.470 0.001 0.000 0.140 193 S C 0.939 175.775 174.600 0.393 0.000 1.134 193 S CA 0.219 58.566 58.200 0.245 0.000 1.221 193 S CB -0.213 63.011 63.200 0.040 0.000 2.080 193 S HN 0.511 nan 8.310 nan 0.000 0.736 194 T N 2.133 116.955 114.554 0.446 0.000 3.274 194 T HA -0.251 4.100 4.350 0.001 0.000 0.381 194 T C 0.623 175.477 174.700 0.256 0.000 0.769 194 T CA 2.273 64.570 62.100 0.328 0.000 2.120 194 T CB -1.700 67.371 68.868 0.338 0.000 1.710 194 T HN 0.894 nan 8.240 nan 0.000 0.595 195 Q N -2.097 117.828 119.800 0.210 0.000 1.982 195 Q HA 0.390 4.731 4.340 0.001 0.000 0.208 195 Q C 1.009 177.078 176.000 0.115 0.000 0.751 195 Q CA -0.172 55.740 55.803 0.182 0.000 0.914 195 Q CB 0.284 29.177 28.738 0.258 0.000 1.207 195 Q HN 0.382 nan 8.270 nan 0.000 0.433 196 V N 0.879 120.800 119.914 0.011 0.000 3.252 196 V HA 0.161 4.281 4.120 0.001 0.000 0.320 196 V C 0.895 176.958 176.094 -0.052 0.000 1.459 196 V CA 0.392 62.634 62.300 -0.097 0.000 1.095 196 V CB 0.610 32.163 31.823 -0.450 0.000 0.997 196 V HN 0.355 nan 8.190 nan 0.000 0.469 197 N N 1.406 120.114 118.700 0.014 0.000 2.061 197 N HA -0.191 4.549 4.740 0.001 0.000 0.193 197 N C 1.378 176.969 175.510 0.135 0.000 1.030 197 N CA 2.533 55.621 53.050 0.065 0.000 0.856 197 N CB 0.061 38.593 38.487 0.074 0.000 1.023 197 N HN 0.522 nan 8.380 nan 0.000 0.424 198 D N -0.368 120.094 120.400 0.102 0.000 2.149 198 D HA -0.089 4.551 4.640 0.001 0.000 0.201 198 D C 1.679 178.043 176.300 0.107 0.000 0.972 198 D CA 0.848 54.909 54.000 0.101 0.000 0.835 198 D CB -0.263 40.579 40.800 0.070 0.000 0.966 198 D HN 0.415 nan 8.370 nan 0.000 0.476 199 Q N -0.778 119.082 119.800 0.099 0.000 2.378 199 Q HA -0.045 4.296 4.340 0.001 0.000 0.205 199 Q C 1.617 177.686 176.000 0.115 0.000 0.954 199 Q CA 0.352 56.206 55.803 0.086 0.000 0.901 199 Q CB -0.183 28.597 28.738 0.070 0.000 0.981 199 Q HN 0.385 nan 8.270 nan 0.000 0.483 200 W N 0.463 121.736 121.300 -0.045 0.000 2.409 200 W HA -0.019 4.641 4.660 0.001 0.000 0.299 200 W C 1.317 177.845 176.519 0.014 0.000 1.203 200 W CA 1.062 58.391 57.345 -0.025 0.000 1.298 200 W CB -0.001 29.436 29.460 -0.038 0.000 1.127 200 W HN 0.049 nan 8.180 nan 0.000 0.528 201 I N 0.138 120.823 120.570 0.192 0.000 2.315 201 I HA -0.277 3.894 4.170 0.001 0.000 0.248 201 I C 2.295 178.390 176.117 -0.037 0.000 1.117 201 I CA 0.963 62.294 61.300 0.052 0.000 1.404 201 I CB -0.775 37.299 38.000 0.123 0.000 1.071 201 I HN 0.039 nan 8.210 nan 0.000 0.419 202 L N 0.823 122.045 121.223 -0.002 0.000 2.005 202 L HA -0.191 4.149 4.340 0.001 0.000 0.207 202 L C 2.701 179.546 176.870 -0.043 0.000 1.072 202 L CA 2.584 57.415 54.840 -0.014 0.000 0.744 202 L CB -1.049 41.020 42.059 0.017 0.000 0.895 202 L HN 0.386 nan 8.230 nan 0.000 0.433 203 T N -3.031 111.489 114.554 -0.056 0.000 2.867 203 T HA -0.106 4.244 4.350 0.001 0.000 0.268 203 T C 1.788 176.426 174.700 -0.104 0.000 1.057 203 T CA 1.180 63.247 62.100 -0.056 0.000 1.136 203 T CB -0.701 68.143 68.868 -0.039 0.000 0.874 203 T HN 0.334 nan 8.240 nan 0.000 0.466 204 N N 1.476 120.043 118.700 -0.222 0.000 2.166 204 N HA 0.004 4.744 4.740 0.001 0.000 0.186 204 N C 2.094 177.536 175.510 -0.114 0.000 1.019 204 N CA 0.924 53.835 53.050 -0.232 0.000 0.856 204 N CB -0.277 37.954 38.487 -0.427 0.000 0.993 204 N HN 0.514 nan 8.380 nan 0.000 0.426 205 R N 0.448 120.888 120.500 -0.099 0.000 2.073 205 R HA -0.003 4.337 4.340 0.001 0.000 0.229 205 R C 2.423 178.696 176.300 -0.044 0.000 1.120 205 R CA 1.459 57.520 56.100 -0.065 0.000 0.967 205 R CB -0.224 30.034 30.300 -0.070 0.000 0.862 205 R HN 0.333 nan 8.270 nan 0.000 0.436 206 S N 0.893 116.552 115.700 -0.067 0.000 2.387 206 S HA -0.068 4.402 4.470 0.001 0.000 0.226 206 S C 1.634 176.156 174.600 -0.129 0.000 1.026 206 S CA 0.908 59.016 58.200 -0.154 0.000 0.972 206 S CB -0.276 62.853 63.200 -0.118 0.000 0.814 206 S HN 0.207 nan 8.310 nan 0.000 0.477 207 N N 2.710 121.408 118.700 -0.003 0.000 2.205 207 N HA 0.033 4.773 4.740 0.001 0.000 0.186 207 N C 1.849 177.360 175.510 0.003 0.000 1.015 207 N CA 1.483 54.554 53.050 0.035 0.000 0.862 207 N CB -0.845 37.693 38.487 0.085 0.000 0.986 207 N HN 0.654 nan 8.380 nan 0.000 0.429 208 A N 0.649 123.479 122.820 0.016 0.000 1.840 208 A HA -0.112 4.208 4.320 0.001 0.000 0.214 208 A C 2.099 179.707 177.584 0.041 0.000 1.198 208 A CA 0.950 53.002 52.037 0.025 0.000 0.608 208 A CB -1.164 17.849 19.000 0.021 0.000 0.839 208 A HN 0.584 nan 8.150 nan 0.000 0.443 209 W N 0.332 121.557 121.300 -0.126 0.000 2.363 209 W HA -0.205 4.456 4.660 0.001 0.000 0.296 209 W C 1.799 178.298 176.519 -0.035 0.000 1.212 209 W CA 1.906 59.188 57.345 -0.105 0.000 1.260 209 W CB -0.456 28.910 29.460 -0.156 0.000 1.131 209 W HN 0.520 nan 8.180 nan 0.000 0.530 210 H N 0.343 119.284 119.070 -0.215 0.000 2.456 210 H HA -0.064 4.492 4.556 0.001 0.000 0.296 210 H C 1.175 176.312 175.328 -0.319 0.000 1.079 210 H CA 1.423 57.284 56.048 -0.311 0.000 1.322 210 H CB -0.297 29.398 29.762 -0.112 0.000 1.388 210 H HN 0.284 nan 8.280 nan 0.000 0.538 211 N N -0.193 118.424 118.700 -0.139 0.000 2.160 211 N HA 0.074 4.815 4.740 0.001 0.000 0.226 211 N C 0.115 175.516 175.510 -0.182 0.000 1.256 211 N CA -0.050 52.913 53.050 -0.146 0.000 0.890 211 N CB 1.520 39.931 38.487 -0.128 0.000 1.116 211 N HN 0.134 nan 8.380 nan 0.000 0.517 212 L N 1.114 122.203 121.223 -0.224 0.000 3.677 212 L HA -0.222 4.119 4.340 0.001 0.000 0.464 212 L C -0.137 176.638 176.870 -0.157 0.000 1.278 212 L CA 0.619 55.326 54.840 -0.222 0.000 0.806 212 L CB -1.649 40.163 42.059 -0.413 0.000 1.610 212 L HN 0.337 nan 8.230 nan 0.000 0.867 213 M N -2.704 116.861 119.600 -0.059 0.000 2.631 213 M HA 0.588 5.069 4.480 0.001 0.000 0.288 213 M C -0.585 175.741 176.300 0.043 0.000 1.260 213 M CA -0.995 54.304 55.300 -0.002 0.000 0.842 213 M CB 1.724 34.325 32.600 0.001 0.000 1.743 213 M HN -0.080 nan 8.290 nan 0.000 0.461 214 Y N 0.915 121.274 120.300 0.099 0.000 2.397 214 Y HA 0.413 4.963 4.550 0.001 0.000 0.335 214 Y C 0.745 176.687 175.900 0.070 0.000 1.213 214 Y CA 0.576 58.723 58.100 0.077 0.000 1.391 214 Y CB 0.995 39.483 38.460 0.046 0.000 1.293 214 Y HN 0.694 nan 8.280 nan 0.000 0.557 215 T N -0.309 114.363 114.554 0.195 0.000 2.812 215 T HA 0.680 5.030 4.350 0.001 0.000 0.282 215 T C -1.178 173.550 174.700 0.047 0.000 0.990 215 T CA -0.888 61.283 62.100 0.119 0.000 0.960 215 T CB 0.879 69.787 68.868 0.068 0.000 0.948 215 T HN 0.306 nan 8.240 nan 0.000 0.438 216 V N 3.220 123.133 119.914 -0.001 0.000 2.350 216 V HA 0.626 4.746 4.120 0.001 0.000 0.285 216 V C -0.154 175.898 176.094 -0.070 0.000 1.014 216 V CA -0.615 61.662 62.300 -0.039 0.000 0.831 216 V CB 1.164 32.959 31.823 -0.047 0.000 1.000 216 V HN 1.102 nan 8.190 nan 0.000 0.433 217 S N 3.252 118.918 115.700 -0.056 0.000 2.542 217 S HA 0.851 5.322 4.470 0.001 0.000 0.293 217 S C -0.854 173.893 174.600 0.245 0.000 1.089 217 S CA -0.721 57.475 58.200 -0.006 0.000 0.961 217 S CB 2.402 65.412 63.200 -0.318 0.000 1.062 217 S HN 0.630 nan 8.310 nan 0.000 0.483 218 V N 2.331 122.475 119.914 0.382 0.000 2.891 218 V HA 0.558 4.679 4.120 0.001 0.000 0.304 218 V C -1.571 174.656 176.094 0.221 0.000 1.171 218 V CA -0.608 61.885 62.300 0.321 0.000 0.943 218 V CB 2.224 34.106 31.823 0.100 0.000 1.037 218 V HN 0.944 nan 8.190 nan 0.000 0.427 219 N N 3.751 122.436 118.700 -0.024 0.000 2.417 219 N HA 0.642 5.382 4.740 0.001 0.000 0.300 219 N C -0.778 174.688 175.510 -0.074 0.000 1.102 219 N CA -0.624 52.324 53.050 -0.170 0.000 0.886 219 N CB 1.628 39.774 38.487 -0.569 0.000 1.203 219 N HN 0.723 nan 8.380 nan 0.000 0.496 220 L N 2.223 123.426 121.223 -0.034 0.000 2.514 220 L HA 0.316 4.657 4.340 0.001 0.000 0.280 220 L C -0.221 176.648 176.870 -0.001 0.000 1.223 220 L CA 0.488 55.340 54.840 0.020 0.000 0.864 220 L CB 0.349 42.438 42.059 0.051 0.000 1.118 220 L HN 0.719 nan 8.230 nan 0.000 0.494 221 A N 3.719 126.520 122.820 -0.031 0.000 3.047 221 A HA 0.720 5.040 4.320 0.001 0.000 0.337 221 A C 0.098 177.662 177.584 -0.033 0.000 1.143 221 A CA 0.306 52.304 52.037 -0.065 0.000 0.905 221 A CB -0.470 18.418 19.000 -0.187 0.000 1.088 221 A HN 1.169 nan 8.150 nan 0.000 0.488 222 G N 0.362 109.281 108.800 0.200 0.000 2.462 222 G HA2 0.411 4.371 3.960 0.001 0.000 0.424 222 G HA3 0.411 4.371 3.960 0.001 0.000 0.424 222 G C -0.852 174.282 174.900 0.390 0.000 1.573 222 G CA 0.022 45.327 45.100 0.342 0.000 0.913 222 G HN 1.879 nan 8.290 nan 0.000 0.672 223 Y N 0.281 120.620 120.300 0.064 0.000 3.340 223 Y HA 0.431 4.982 4.550 0.001 0.000 0.207 223 Y C 0.149 176.041 175.900 -0.015 0.000 0.778 223 Y CA 0.131 58.236 58.100 0.009 0.000 1.143 223 Y CB -0.103 38.305 38.460 -0.086 0.000 1.255 223 Y HN 0.535 nan 8.280 nan 0.000 0.666 224 D N -2.331 117.944 120.400 -0.209 0.000 2.006 224 D HA 0.162 4.803 4.640 0.001 0.000 0.470 224 D C 0.083 176.271 176.300 -0.186 0.000 0.943 224 D CA 0.329 54.145 54.000 -0.307 0.000 0.970 224 D CB -0.089 40.510 40.800 -0.335 0.000 1.599 224 D HN 0.168 nan 8.370 nan 0.000 0.516 228 Y N 4.830 125.110 120.300 -0.033 0.000 3.040 228 Y HA 0.285 4.835 4.550 0.001 0.000 0.392 228 Y C -0.372 175.017 175.900 -0.852 0.000 1.105 228 Y CA 0.013 57.877 58.100 -0.393 0.000 1.950 228 Y CB -0.562 37.629 38.460 -0.448 0.000 2.014 228 Y HN 0.409 nan 8.280 nan 0.000 0.433 229 Y N -2.089 117.650 120.300 -0.936 0.000 2.779 229 Y HA 0.224 4.775 4.550 0.001 0.000 0.271 229 Y C 0.191 175.476 175.900 -1.025 0.000 0.940 229 Y CA -0.819 56.737 58.100 -0.906 0.000 1.112 229 Y CB -0.520 37.601 38.460 -0.564 0.000 1.200 229 Y HN 0.165 nan 8.280 nan 0.000 0.643 230 F N -0.371 119.284 119.950 -0.492 0.000 2.746 230 F HA 0.305 4.833 4.527 0.001 0.000 0.297 230 F C 1.842 177.528 175.800 -0.190 0.000 1.113 230 F CA 0.017 57.881 58.000 -0.226 0.000 1.367 230 F CB 0.240 39.155 39.000 -0.143 0.000 1.111 230 F HN 0.217 nan 8.300 nan 0.000 0.590 231 G N -0.028 108.744 108.800 -0.046 0.000 2.616 231 G HA2 0.404 4.364 3.960 0.001 0.000 0.268 231 G HA3 0.404 4.364 3.960 0.001 0.000 0.268 231 G C -0.329 174.503 174.900 -0.112 0.000 1.213 231 G CA -0.119 44.910 45.100 -0.117 0.000 0.926 231 G HN 0.306 nan 8.290 nan 0.000 0.523 232 E N -0.678 119.451 120.200 -0.119 0.000 3.165 232 E HA 0.176 4.526 4.350 0.001 0.000 0.299 232 E C 0.427 177.206 176.600 0.299 0.000 1.083 232 E CA -0.499 55.939 56.400 0.064 0.000 1.121 232 E CB 0.144 29.882 29.700 0.064 0.000 1.274 232 E HN 0.793 nan 8.360 nan 0.000 0.394 233 G N 1.508 110.439 108.800 0.219 0.000 2.257 233 G HA2 -0.052 3.908 3.960 0.001 0.000 0.235 233 G HA3 -0.052 3.908 3.960 0.001 0.000 0.235 233 G C -0.111 174.930 174.900 0.235 0.000 1.225 233 G CA 0.580 45.824 45.100 0.241 0.000 0.878 233 G HN 0.240 nan 8.290 nan 0.000 0.505 234 Q N 1.207 121.114 119.800 0.179 0.000 2.268 234 Q HA 0.472 4.813 4.340 0.001 0.000 0.266 234 Q C -1.113 174.887 176.000 0.001 0.000 1.006 234 Q CA -0.707 55.142 55.803 0.076 0.000 0.824 234 Q CB 1.571 30.323 28.738 0.022 0.000 1.306 234 Q HN 0.552 nan 8.270 nan 0.000 0.424 235 I N 3.193 123.762 120.570 -0.003 0.000 2.362 235 I HA 0.453 4.623 4.170 0.001 0.000 0.289 235 I C -0.682 175.440 176.117 0.009 0.000 0.994 235 I CA -0.735 60.561 61.300 -0.007 0.000 1.158 235 I CB 1.447 39.427 38.000 -0.033 0.000 1.315 235 I HN 0.605 nan 8.210 nan 0.000 0.451 236 C N 4.740 124.060 119.300 0.032 0.000 2.456 236 C HA 0.419 4.879 4.460 0.001 0.000 0.325 236 C C 0.505 175.500 174.990 0.009 0.000 1.217 236 C CA -0.721 58.299 59.018 0.004 0.000 1.687 236 C CB 1.151 28.874 27.740 -0.029 0.000 2.270 236 C HN 0.689 nan 8.230 nan 0.000 0.499 237 N N 0.566 119.197 118.700 -0.114 0.000 2.399 237 N HA 0.205 4.946 4.740 0.001 0.000 0.250 237 N C 0.682 175.924 175.510 -0.447 0.000 1.272 237 N CA -0.653 52.175 53.050 -0.370 0.000 0.928 237 N CB 0.275 38.546 38.487 -0.360 0.000 1.158 237 N HN 0.607 nan 8.380 nan 0.000 0.463 238 F N -0.506 119.100 119.950 -0.573 0.000 2.641 238 F HA 0.114 4.641 4.527 0.001 0.000 0.298 238 F C 0.901 176.638 175.800 -0.105 0.000 1.146 238 F CA 0.182 57.951 58.000 -0.385 0.000 1.464 238 F CB -0.377 38.337 39.000 -0.477 0.000 1.101 238 F HN 0.389 nan 8.300 nan 0.000 0.585 239 D N -1.109 119.142 120.400 -0.249 0.000 2.402 239 D HA 0.282 4.923 4.640 0.001 0.000 0.216 239 D C 1.763 178.134 176.300 0.118 0.000 1.128 239 D CA 0.249 54.372 54.000 0.205 0.000 0.833 239 D CB 0.102 40.959 40.800 0.094 0.000 0.971 239 D HN 0.388 nan 8.370 nan 0.000 0.503 240 G N 0.072 108.888 108.800 0.026 0.000 2.213 240 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 240 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 240 G C 0.410 175.253 174.900 -0.096 0.000 0.991 240 G CA 0.135 45.221 45.100 -0.024 0.000 0.629 240 G HN 0.411 nan 8.290 nan 0.000 0.517 241 T N 2.836 117.313 114.554 -0.128 0.000 2.834 241 T HA 0.456 4.806 4.350 0.001 0.000 0.298 241 T C 0.609 175.257 174.700 -0.086 0.000 0.966 241 T CA 0.756 62.786 62.100 -0.116 0.000 1.141 241 T CB 1.212 70.004 68.868 -0.128 0.000 0.905 241 T HN 0.266 nan 8.240 nan 0.000 0.535 242 T N 4.774 119.289 114.554 -0.065 0.000 2.799 242 T HA 0.184 4.534 4.350 0.001 0.000 0.296 242 T C 1.402 176.081 174.700 -0.036 0.000 0.947 242 T CA -0.322 61.752 62.100 -0.043 0.000 1.141 242 T CB 0.336 69.185 68.868 -0.032 0.000 0.891 242 T HN 0.438 nan 8.240 nan 0.000 0.533 243 L N 3.257 124.467 121.223 -0.023 0.000 2.286 243 L HA 0.266 4.607 4.340 0.001 0.000 0.203 243 L C 0.179 177.036 176.870 -0.021 0.000 1.068 243 L CA 0.329 55.159 54.840 -0.017 0.000 0.811 243 L CB 0.331 42.391 42.059 0.002 0.000 0.989 243 L HN 0.377 nan 8.230 nan 0.000 0.467 244 V N -0.362 119.542 119.914 -0.018 0.000 2.760 244 V HA 0.437 4.557 4.120 0.001 0.000 0.309 244 V C -1.189 174.910 176.094 0.009 0.000 1.077 244 V CA -0.630 61.660 62.300 -0.016 0.000 0.910 244 V CB 1.976 33.788 31.823 -0.018 0.000 1.008 244 V HN 0.089 nan 8.190 nan 0.000 0.424 245 Q N 2.006 121.813 119.800 0.011 0.000 2.292 245 Q HA 0.665 5.006 4.340 0.001 0.000 0.270 245 Q C -0.120 175.993 176.000 0.189 0.000 1.024 245 Q CA -0.035 55.812 55.803 0.073 0.000 0.768 245 Q CB 1.980 30.742 28.738 0.041 0.000 1.250 245 Q HN 1.051 nan 8.270 nan 0.000 0.447 246 G N 2.346 111.294 108.800 0.247 0.000 2.398 246 G HA2 0.363 4.324 3.960 0.001 0.000 0.246 246 G HA3 0.363 4.324 3.960 0.001 0.000 0.246 246 G C -0.448 174.643 174.900 0.318 0.000 1.289 246 G CA 0.156 45.438 45.100 0.303 0.000 0.869 246 G HN 0.976 nan 8.290 nan 0.000 0.543 247 H N -1.005 118.114 119.070 0.082 0.000 3.233 247 H HA 0.436 4.992 4.556 0.001 0.000 0.232 247 H C 0.078 175.453 175.328 0.078 0.000 1.322 247 H CA -0.922 55.172 56.048 0.077 0.000 1.043 247 H CB 0.001 29.802 29.762 0.066 0.000 2.572 247 H HN 0.714 nan 8.280 nan 0.000 0.597 248 R N 0.151 120.630 120.500 -0.035 0.000 2.741 248 R HA 0.641 4.981 4.340 0.001 0.000 0.274 248 R C -1.785 174.550 176.300 0.058 0.000 1.029 248 R CA -0.834 55.266 56.100 -0.001 0.000 0.880 248 R CB 1.065 31.405 30.300 0.066 0.000 1.264 248 R HN 0.422 nan 8.270 nan 0.000 0.465 249 N N -2.847 115.896 118.700 0.072 0.000 4.621 249 N HA 0.217 4.958 4.740 0.001 0.000 0.212 249 N C -3.351 172.120 175.510 -0.065 0.000 1.233 249 N CA -1.360 51.769 53.050 0.132 0.000 0.792 249 N CB 0.815 39.429 38.487 0.213 0.000 1.524 249 N HN 0.472 nan 8.380 nan 0.000 0.468 250 P HA 0.112 nan 4.420 nan 0.000 0.278 250 P C -0.355 176.868 177.300 -0.129 0.000 1.238 250 P CA 0.596 63.475 63.100 -0.368 0.000 0.794 250 P CB 0.178 31.505 31.700 -0.622 0.000 0.955 251 W N -1.748 119.503 121.300 -0.082 0.000 2.062 251 W HA -0.194 4.467 4.660 0.001 0.000 0.257 251 W C 0.491 177.016 176.519 0.011 0.000 1.024 251 W CA 0.485 57.821 57.345 -0.015 0.000 0.471 251 W CB -1.776 27.664 29.460 -0.033 0.000 2.039 251 W HN 0.409 nan 8.180 nan 0.000 1.321 252 E N 1.589 121.888 120.200 0.164 0.000 2.344 252 E HA 0.336 4.686 4.350 0.001 0.000 0.270 252 E C 0.060 176.719 176.600 0.098 0.000 1.021 252 E CA -0.024 56.442 56.400 0.111 0.000 0.887 252 E CB 0.287 30.014 29.700 0.044 0.000 0.997 252 E HN 0.142 nan 8.360 nan 0.000 0.429 253 I N 5.102 125.729 120.570 0.094 0.000 2.355 253 I HA 0.188 4.359 4.170 0.001 0.000 0.288 253 I C -0.660 175.457 176.117 0.001 0.000 0.999 253 I CA -0.994 60.324 61.300 0.031 0.000 1.163 253 I CB 1.673 39.690 38.000 0.027 0.000 1.316 253 I HN 0.273 nan 8.210 nan 0.000 0.454 254 V N 5.697 125.594 119.914 -0.028 0.000 2.385 254 V HA 0.349 4.469 4.120 0.001 0.000 0.269 254 V C 0.464 176.487 176.094 -0.119 0.000 1.043 254 V CA -0.156 62.129 62.300 -0.025 0.000 0.906 254 V CB 1.283 33.116 31.823 0.016 0.000 0.995 254 V HN 0.877 nan 8.190 nan 0.000 0.467 255 T N 1.735 116.212 114.554 -0.127 0.000 2.907 255 T HA 0.932 5.283 4.350 0.001 0.000 0.292 255 T C -0.191 174.427 174.700 -0.136 0.000 1.043 255 T CA -0.425 61.556 62.100 -0.198 0.000 1.003 255 T CB 2.201 70.880 68.868 -0.316 0.000 1.084 255 T HN 1.119 nan 8.240 nan 0.000 0.483 256 G N 0.697 109.388 108.800 -0.181 0.000 2.519 256 G HA2 0.489 4.450 3.960 0.001 0.000 0.292 256 G HA3 0.489 4.450 3.960 0.001 0.000 0.292 256 G C -1.754 172.955 174.900 -0.320 0.000 1.507 256 G CA -0.935 44.051 45.100 -0.190 0.000 0.806 256 G HN 0.803 nan 8.290 nan 0.000 0.523 257 E N 0.396 120.381 120.200 -0.360 0.000 2.259 257 E HA 0.380 4.731 4.350 0.001 0.000 0.281 257 E C -0.214 175.776 176.600 -1.016 0.000 1.027 257 E CA -0.502 55.532 56.400 -0.609 0.000 0.838 257 E CB 1.745 31.179 29.700 -0.443 0.000 1.066 257 E HN 0.184 nan 8.360 nan 0.000 0.401 258 I N 3.431 123.235 120.570 -1.276 0.000 2.404 258 I HA 0.179 4.350 4.170 0.001 0.000 0.293 258 I C -0.776 174.636 176.117 -1.175 0.000 0.992 258 I CA -0.809 59.627 61.300 -1.440 0.000 1.149 258 I CB 0.603 37.624 38.000 -1.632 0.000 1.315 258 I HN 0.495 nan 8.210 nan 0.000 0.446 259 Y N 6.697 126.744 120.300 -0.421 0.000 2.919 259 Y HA 0.362 4.912 4.550 0.001 0.000 0.341 259 Y C -1.774 174.195 175.900 0.116 0.000 1.045 259 Y CA -2.544 55.520 58.100 -0.059 0.000 1.218 259 Y CB 0.376 38.884 38.460 0.080 0.000 1.137 259 Y HN 0.412 nan 8.280 nan 0.000 0.577 260 P HA -0.181 nan 4.420 nan 0.000 0.218 260 P C 1.668 179.063 177.300 0.158 0.000 1.149 260 P CA 1.230 64.460 63.100 0.217 0.000 0.817 260 P CB 0.538 32.330 31.700 0.152 0.000 0.785 261 K N -0.546 119.930 120.400 0.126 0.000 2.147 261 K HA -0.096 4.224 4.320 0.001 0.000 0.205 261 K C 1.851 178.449 176.600 -0.003 0.000 1.049 261 K CA 1.465 57.781 56.287 0.047 0.000 0.936 261 K CB -0.793 31.739 32.500 0.053 0.000 0.722 261 K HN -0.063 nan 8.250 nan 0.000 0.446 262 M N -0.238 119.403 119.600 0.070 0.000 2.229 262 M HA -0.001 4.480 4.480 0.001 0.000 0.264 262 M C 2.176 178.166 176.300 -0.516 0.000 1.063 262 M CA 1.634 56.925 55.300 -0.015 0.000 1.114 262 M CB -1.323 31.453 32.600 0.294 0.000 1.387 262 M HN 0.236 nan 8.290 nan 0.000 0.420 263 A N 0.338 122.848 122.820 -0.516 0.000 1.897 263 A HA -0.136 4.184 4.320 0.001 0.000 0.215 263 A C 1.932 179.163 177.584 -0.587 0.000 1.181 263 A CA 1.608 53.094 52.037 -0.919 0.000 0.620 263 A CB -0.612 18.174 19.000 -0.357 0.000 0.821 263 A HN 0.352 nan 8.150 nan 0.000 0.443 264 D N 0.403 120.623 120.400 -0.299 0.000 2.104 264 D HA -0.146 4.495 4.640 0.001 0.000 0.194 264 D C 1.631 177.788 176.300 -0.239 0.000 0.994 264 D CA 1.305 55.175 54.000 -0.217 0.000 0.830 264 D CB -0.389 40.341 40.800 -0.116 0.000 0.959 264 D HN 0.329 nan 8.370 nan 0.000 0.452 265 N N 0.642 119.204 118.700 -0.230 0.000 2.120 265 N HA -0.109 4.631 4.740 0.001 0.000 0.188 265 N C 1.732 177.108 175.510 -0.223 0.000 1.024 265 N CA 1.341 54.288 53.050 -0.172 0.000 0.852 265 N CB -0.449 37.979 38.487 -0.099 0.000 1.003 265 N HN 0.138 nan 8.380 nan 0.000 0.424 266 A N 1.341 123.887 122.820 -0.456 0.000 1.908 266 A HA -0.125 4.195 4.320 0.001 0.000 0.218 266 A C 2.214 179.458 177.584 -0.567 0.000 1.181 266 A CA 1.303 52.907 52.037 -0.721 0.000 0.627 266 A CB -0.450 17.704 19.000 -1.410 0.000 0.818 266 A HN 0.266 nan 8.150 nan 0.000 0.445 267 R N -0.644 119.575 120.500 -0.468 0.000 2.120 267 R HA -0.010 4.330 4.340 0.001 0.000 0.234 267 R C 1.887 178.081 176.300 -0.177 0.000 1.123 267 R CA 1.339 57.267 56.100 -0.288 0.000 0.975 267 R CB -0.378 29.773 30.300 -0.248 0.000 0.866 267 R HN 0.520 nan 8.270 nan 0.000 0.446 268 L N -0.284 120.843 121.223 -0.159 0.000 2.162 268 L HA -0.042 4.298 4.340 0.001 0.000 0.205 268 L C 2.484 179.318 176.870 -0.061 0.000 1.086 268 L CA 1.159 55.932 54.840 -0.112 0.000 0.778 268 L CB -0.263 41.739 42.059 -0.095 0.000 0.928 268 L HN 0.253 nan 8.230 nan 0.000 0.446 269 S N -1.982 113.720 115.700 0.003 0.000 2.441 269 S HA -0.030 4.440 4.470 0.001 0.000 0.224 269 S C 0.521 175.244 174.600 0.206 0.000 1.043 269 S CA -0.487 57.771 58.200 0.097 0.000 0.948 269 S CB -0.346 62.939 63.200 0.141 0.000 0.810 269 S HN 0.163 nan 8.310 nan 0.000 0.504 270 W N 2.128 123.396 121.300 -0.054 0.000 2.148 270 W HA 0.568 5.228 4.660 0.001 0.000 0.347 270 W C 1.457 177.952 176.519 -0.040 0.000 1.288 270 W CA 0.144 57.476 57.345 -0.023 0.000 1.252 270 W CB 0.057 29.517 29.460 -0.000 0.000 1.156 270 W HN 0.327 nan 8.180 nan 0.000 0.580 271 G N 0.740 109.624 108.800 0.140 0.000 2.834 271 G HA2 -0.031 3.929 3.960 0.001 0.000 0.204 271 G HA3 -0.031 3.929 3.960 0.001 0.000 0.204 271 G C 1.065 176.022 174.900 0.094 0.000 1.176 271 G CA -0.210 44.935 45.100 0.076 0.000 0.818 271 G HN 0.402 nan 8.290 nan 0.000 0.638 272 L N 0.590 121.836 121.223 0.039 0.000 2.362 272 L HA 0.086 4.427 4.340 0.001 0.000 0.219 272 L C 1.297 178.238 176.870 0.119 0.000 1.134 272 L CA 1.001 55.870 54.840 0.049 0.000 0.807 272 L CB 0.083 42.136 42.059 -0.010 0.000 0.927 272 L HN 0.264 nan 8.230 nan 0.000 0.447 273 E N -2.066 118.253 120.200 0.198 0.000 2.812 273 E HA 0.090 4.441 4.350 0.001 0.000 0.211 273 E C -0.041 176.740 176.600 0.302 0.000 0.986 273 E CA -0.104 56.485 56.400 0.314 0.000 1.119 273 E CB -0.021 29.995 29.700 0.527 0.000 1.046 273 E HN 0.003 nan 8.360 nan 0.000 0.474 274 N N 1.494 120.352 118.700 0.263 0.000 2.971 274 N HA 0.087 4.828 4.740 0.001 0.000 0.294 274 N C -0.121 175.465 175.510 0.126 0.000 1.210 274 N CA 0.150 53.306 53.050 0.177 0.000 1.157 274 N CB -0.121 38.468 38.487 0.169 0.000 1.450 274 N HN 0.323 nan 8.380 nan 0.000 0.527 275 N N 1.095 119.806 118.700 0.019 0.000 2.188 275 N HA -0.089 4.651 4.740 0.001 0.000 0.184 275 N C 1.837 177.354 175.510 0.012 0.000 1.018 275 N CA 0.486 53.539 53.050 0.005 0.000 0.858 275 N CB 0.339 38.778 38.487 -0.080 0.000 0.989 275 N HN 0.427 nan 8.380 nan 0.000 0.426 276 I N 0.188 120.749 120.570 -0.014 0.000 2.335 276 I HA -0.315 3.856 4.170 0.001 0.000 0.251 276 I C 1.927 178.112 176.117 0.113 0.000 1.129 276 I CA 1.302 62.613 61.300 0.018 0.000 1.402 276 I CB 0.023 38.014 38.000 -0.014 0.000 1.069 276 I HN 0.215 nan 8.210 nan 0.000 0.424 277 Y N 1.412 121.733 120.300 0.035 0.000 2.269 277 Y HA -0.118 4.432 4.550 0.001 0.000 0.294 277 Y C 2.307 178.305 175.900 0.164 0.000 1.120 277 Y CA 1.264 59.427 58.100 0.106 0.000 1.159 277 Y CB -0.318 38.169 38.460 0.046 0.000 1.024 277 Y HN 0.172 nan 8.280 nan 0.000 0.532 278 N N 0.838 119.631 118.700 0.155 0.000 2.094 278 N HA -0.214 4.526 4.740 0.001 0.000 0.191 278 N C 1.901 177.404 175.510 -0.012 0.000 1.023 278 N CA 1.555 54.652 53.050 0.078 0.000 0.857 278 N CB -0.728 37.822 38.487 0.106 0.000 1.013 278 N HN 0.419 nan 8.380 nan 0.000 0.426 279 L N 0.713 121.925 121.223 -0.019 0.000 2.089 279 L HA -0.099 4.242 4.340 0.001 0.000 0.213 279 L C 1.752 178.561 176.870 -0.103 0.000 1.079 279 L CA 1.954 56.764 54.840 -0.051 0.000 0.758 279 L CB -0.819 41.208 42.059 -0.052 0.000 0.891 279 L HN 0.180 nan 8.230 nan 0.000 0.433 280 G N -3.539 105.163 108.800 -0.163 0.000 3.159 280 G HA2 0.031 3.991 3.960 0.001 0.000 0.232 280 G HA3 0.031 3.991 3.960 0.001 0.000 0.232 280 G C -0.150 174.401 174.900 -0.583 0.000 1.116 280 G CA 0.107 45.014 45.100 -0.322 0.000 0.767 280 G HN 0.606 nan 8.290 nan 0.000 0.547 281 H N -0.008 118.922 119.070 -0.235 0.000 2.901 281 H HA 0.238 4.794 4.556 0.001 0.000 0.227 281 H C 0.784 176.039 175.328 -0.121 0.000 1.390 281 H CA -0.876 55.044 56.048 -0.213 0.000 1.120 281 H CB 0.238 29.712 29.762 -0.479 0.000 2.131 281 H HN 0.292 nan 8.280 nan 0.000 0.549 290 G N 0.133 108.928 108.800 -0.009 0.000 2.758 290 G HA2 0.257 4.218 3.960 0.001 0.000 0.686 290 G HA3 0.257 4.218 3.960 0.001 0.000 0.686 290 G C -0.393 174.351 174.900 -0.260 0.000 1.389 290 G CA -0.091 44.971 45.100 -0.064 0.000 0.845 290 G HN 0.989 nan 8.290 nan 0.000 0.572 291 E N 0.039 120.126 120.200 -0.189 0.000 2.052 291 E HA 0.505 4.856 4.350 0.001 0.000 0.283 291 E C 1.327 177.814 176.600 -0.188 0.000 1.071 291 E CA -0.082 56.193 56.400 -0.209 0.000 0.851 291 E CB -0.032 29.605 29.700 -0.104 0.000 1.066 291 E HN 0.573 nan 8.360 nan 0.000 0.396 292 H N 1.776 120.780 119.070 -0.110 0.000 2.421 292 H HA -0.073 4.484 4.556 0.001 0.000 0.298 292 H C 0.273 175.521 175.328 -0.134 0.000 1.087 292 H CA 0.932 56.880 56.048 -0.166 0.000 1.330 292 H CB 0.311 29.988 29.762 -0.143 0.000 1.388 292 H HN 0.429 nan 8.280 nan 0.000 0.526 293 D N 0.543 120.950 120.400 0.012 0.000 2.358 293 D HA 0.057 4.697 4.640 0.001 0.000 0.258 293 D C 0.949 177.225 176.300 -0.041 0.000 1.223 293 D CA 0.185 54.172 54.000 -0.023 0.000 0.886 293 D CB 0.920 41.709 40.800 -0.020 0.000 1.120 293 D HN 0.310 nan 8.370 nan 0.000 0.482 294 A N 3.345 126.133 122.820 -0.054 0.000 2.067 294 A HA 0.220 4.540 4.320 0.001 0.000 0.219 294 A C 1.737 179.304 177.584 -0.028 0.000 1.158 294 A CA 1.010 53.017 52.037 -0.050 0.000 0.661 294 A CB -0.560 18.399 19.000 -0.067 0.000 0.801 294 A HN 1.146 nan 8.150 nan 0.000 0.452 295 G N -1.621 107.163 108.800 -0.028 0.000 2.176 295 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 295 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 295 G C 0.558 175.461 174.900 0.005 0.000 1.024 295 G CA 0.663 45.756 45.100 -0.012 0.000 0.755 295 G HN 0.496 nan 8.290 nan 0.000 0.507 296 L N -2.075 119.147 121.223 -0.001 0.000 2.519 296 L HA 0.309 4.649 4.340 0.001 0.000 0.194 296 L C 2.215 179.106 176.870 0.034 0.000 1.072 296 L CA 0.799 55.668 54.840 0.048 0.000 0.845 296 L CB -0.514 41.597 42.059 0.087 0.000 1.138 296 L HN 0.294 nan 8.230 nan 0.000 0.487 297 T N -0.143 114.379 114.554 -0.053 0.000 6.478 297 T HA -0.287 4.064 4.350 0.001 0.000 0.314 297 T C 1.005 175.695 174.700 -0.017 0.000 1.477 297 T CA 1.544 63.607 62.100 -0.062 0.000 2.503 297 T CB -1.078 67.771 68.868 -0.032 0.000 2.322 297 T HN 0.596 nan 8.240 nan 0.000 1.095 298 Y N -0.179 120.116 120.300 -0.008 0.000 2.352 298 Y HA 0.347 4.897 4.550 0.001 0.000 0.292 298 Y C 1.094 177.042 175.900 0.080 0.000 1.136 298 Y CA -0.037 58.067 58.100 0.007 0.000 1.227 298 Y CB -0.333 38.133 38.460 0.011 0.000 0.991 298 Y HN 0.416 nan 8.280 nan 0.000 0.545 302 L N 1.722 123.035 121.223 0.151 0.000 2.131 302 L HA 0.149 4.489 4.340 0.001 0.000 0.210 302 L C 2.008 178.911 176.870 0.056 0.000 1.092 302 L CA 2.402 57.344 54.840 0.171 0.000 0.759 302 L CB -0.554 41.628 42.059 0.205 0.000 0.903 302 L HN 0.200 nan 8.230 nan 0.000 0.435 303 A N -0.781 122.040 122.820 0.003 0.000 1.969 303 A HA 0.037 4.357 4.320 0.001 0.000 0.218 303 A C 2.217 179.800 177.584 -0.001 0.000 1.169 303 A CA 1.381 53.407 52.037 -0.018 0.000 0.635 303 A CB -0.830 18.140 19.000 -0.050 0.000 0.810 303 A HN 0.506 nan 8.150 nan 0.000 0.445 304 A N -1.846 120.980 122.820 0.010 0.000 2.275 304 A HA 0.446 4.767 4.320 0.001 0.000 0.212 304 A C 1.596 179.195 177.584 0.026 0.000 1.201 304 A CA 1.008 53.052 52.037 0.012 0.000 0.843 304 A CB -0.832 18.172 19.000 0.007 0.000 0.873 304 A HN 1.842 nan 8.150 nan 0.000 0.492 305 G N 0.036 108.863 108.800 0.044 0.000 2.176 305 G HA2 -0.259 3.702 3.960 0.001 0.000 0.252 305 G HA3 -0.259 3.702 3.960 0.001 0.000 0.252 305 G C 0.495 175.438 174.900 0.070 0.000 1.024 305 G CA 0.660 45.794 45.100 0.056 0.000 0.755 305 G HN 0.538 nan 8.290 nan 0.000 0.507 306 K N -0.792 119.656 120.400 0.081 0.000 2.414 306 K HA 0.159 4.480 4.320 0.001 0.000 0.204 306 K C 0.527 177.179 176.600 0.088 0.000 1.026 306 K CA -0.743 55.582 56.287 0.064 0.000 1.108 306 K CB 0.751 33.267 32.500 0.027 0.000 0.855 306 K HN 0.444 nan 8.250 nan 0.000 0.517 307 Y N 3.480 123.793 120.300 0.021 0.000 2.852 307 Y HA -0.177 4.374 4.550 0.001 0.000 0.343 307 Y C -0.098 175.796 175.900 -0.010 0.000 1.280 307 Y CA 0.952 59.070 58.100 0.031 0.000 1.604 307 Y CB 0.220 38.722 38.460 0.070 0.000 1.216 307 Y HN -0.102 nan 8.280 nan 0.000 0.541 308 K N 7.773 127.977 120.400 -0.327 0.000 2.652 308 K HA 0.340 4.661 4.320 0.001 0.000 0.249 308 K C -1.775 174.560 176.600 -0.440 0.000 0.986 308 K CA -0.576 55.560 56.287 -0.251 0.000 0.867 308 K CB 0.672 33.087 32.500 -0.142 0.000 1.201 308 K HN 0.704 nan 8.250 nan 0.000 0.450 309 L N 5.409 126.336 121.223 -0.493 0.000 2.417 309 L HA 0.282 4.622 4.340 0.001 0.000 0.268 309 L C -1.506 174.956 176.870 -0.679 0.000 1.158 309 L CA -1.941 52.421 54.840 -0.796 0.000 0.819 309 L CB 0.810 42.205 42.059 -1.107 0.000 1.112 309 L HN 0.548 nan 8.230 nan 0.000 0.458 310 P HA -0.081 nan 4.420 nan 0.000 0.237 310 P C 0.143 177.430 177.300 -0.022 0.000 1.178 310 P CA 0.710 63.669 63.100 -0.234 0.000 0.766 310 P CB -0.023 31.634 31.700 -0.071 0.000 0.876 311 W N -1.817 119.516 121.300 0.054 0.000 2.653 311 W HA 0.469 5.129 4.660 0.001 0.000 0.391 311 W C 0.867 177.440 176.519 0.090 0.000 0.962 311 W CA -0.496 56.911 57.345 0.103 0.000 1.900 311 W CB -1.011 28.504 29.460 0.091 0.000 1.176 311 W HN -0.181 nan 8.180 nan 0.000 0.582 312 E N 1.202 121.397 120.200 -0.008 0.000 2.150 312 E HA -0.193 4.158 4.350 0.001 0.000 0.193 312 E C 1.122 177.743 176.600 0.035 0.000 0.985 312 E CA 1.543 57.959 56.400 0.027 0.000 0.814 312 E CB -0.004 29.660 29.700 -0.060 0.000 0.752 312 E HN 0.209 nan 8.360 nan 0.000 0.466 313 D N 0.228 120.598 120.400 -0.050 0.000 2.149 313 D HA -0.141 4.500 4.640 0.001 0.000 0.198 313 D C 1.322 177.450 176.300 -0.287 0.000 0.990 313 D CA 1.148 55.010 54.000 -0.229 0.000 0.839 313 D CB -0.099 40.445 40.800 -0.426 0.000 0.948 313 D HN 0.364 nan 8.370 nan 0.000 0.460 314 H N -1.073 118.066 119.070 0.114 0.000 2.520 314 H HA 0.248 4.804 4.556 0.001 0.000 0.284 314 H C 0.523 175.915 175.328 0.107 0.000 1.037 314 H CA -0.158 55.950 56.048 0.100 0.000 1.168 314 H CB 0.224 30.044 29.762 0.097 0.000 1.497 314 H HN 0.148 nan 8.280 nan 0.000 0.547 315 M N 0.738 120.457 119.600 0.197 0.000 2.233 315 M HA 0.053 4.533 4.480 0.001 0.000 0.350 315 M C 1.190 177.558 176.300 0.112 0.000 1.176 315 M CA 0.116 55.521 55.300 0.175 0.000 1.150 315 M CB 1.409 34.132 32.600 0.205 0.000 1.530 315 M HN -0.120 nan 8.290 nan 0.000 0.459 316 K N 1.981 122.437 120.400 0.093 0.000 2.116 316 K HA 0.204 4.524 4.320 0.001 0.000 0.203 316 K C -0.008 176.624 176.600 0.053 0.000 1.052 316 K CA 0.958 57.282 56.287 0.062 0.000 0.952 316 K CB 0.215 32.742 32.500 0.044 0.000 0.729 316 K HN 0.510 nan 8.250 nan 0.000 0.446 317 I N 1.125 121.735 120.570 0.068 0.000 2.390 317 I HA 0.183 4.353 4.170 0.001 0.000 0.283 317 I C -0.017 176.148 176.117 0.080 0.000 1.016 317 I CA -0.193 61.145 61.300 0.064 0.000 1.151 317 I CB 1.594 39.631 38.000 0.061 0.000 1.293 317 I HN -0.031 nan 8.210 nan 0.000 0.458 318 K N 3.679 124.120 120.400 0.068 0.000 2.520 318 K HA 0.188 4.509 4.320 0.001 0.000 0.206 318 K C -0.844 175.791 176.600 0.058 0.000 1.122 318 K CA -0.165 56.164 56.287 0.070 0.000 1.045 318 K CB 0.727 33.265 32.500 0.064 0.000 0.932 318 K HN 0.694 nan 8.250 nan 0.000 0.571 319 D N -2.124 118.310 120.400 0.058 0.000 2.744 319 D HA 0.218 4.858 4.640 0.001 0.000 0.304 319 D C 0.359 176.713 176.300 0.091 0.000 1.179 319 D CA -0.832 53.202 54.000 0.058 0.000 1.024 319 D CB 0.424 41.245 40.800 0.035 0.000 1.453 319 D HN -0.127 nan 8.370 nan 0.000 0.529 320 G N -1.210 107.664 108.800 0.123 0.000 3.609 320 G HA2 0.203 4.164 3.960 0.001 0.000 0.280 320 G HA3 0.203 4.164 3.960 0.001 0.000 0.280 320 G C 0.850 175.883 174.900 0.221 0.000 1.155 320 G CA 0.291 45.542 45.100 0.252 0.000 0.876 320 G HN 0.453 nan 8.290 nan 0.000 0.535 321 S N -0.032 115.722 115.700 0.089 0.000 2.423 321 S HA -0.037 4.434 4.470 0.001 0.000 0.231 321 S C 2.152 176.735 174.600 -0.029 0.000 1.014 321 S CA 0.435 58.646 58.200 0.017 0.000 0.965 321 S CB -0.184 63.011 63.200 -0.009 0.000 0.785 321 S HN 0.319 nan 8.310 nan 0.000 0.495 322 I N -0.381 120.166 120.570 -0.038 0.000 2.454 322 I HA -0.093 4.077 4.170 0.001 0.000 0.254 322 I C 0.984 176.916 176.117 -0.308 0.000 1.156 322 I CA 1.203 62.401 61.300 -0.170 0.000 1.433 322 I CB 0.016 37.893 38.000 -0.206 0.000 1.082 322 I HN 0.270 nan 8.210 nan 0.000 0.432 323 Y N 0.378 120.629 120.300 -0.082 0.000 2.524 323 Y HA 0.330 4.881 4.550 0.001 0.000 0.266 323 Y C 1.517 177.178 175.900 -0.399 0.000 1.180 323 Y CA 0.350 58.335 58.100 -0.191 0.000 1.244 323 Y CB 0.562 38.953 38.460 -0.114 0.000 1.125 323 Y HN 0.265 nan 8.280 nan 0.000 0.524 324 G N -1.135 107.560 108.800 -0.176 0.000 2.176 324 G HA2 -0.313 3.647 3.960 0.001 0.000 0.253 324 G HA3 -0.313 3.647 3.960 0.001 0.000 0.253 324 G C -0.221 174.552 174.900 -0.212 0.000 0.979 324 G CA -0.408 44.566 45.100 -0.211 0.000 0.641 324 G HN 0.235 nan 8.290 nan 0.000 0.530 325 Y N 2.128 122.427 120.300 -0.002 0.000 2.346 325 Y HA 0.460 5.011 4.550 0.001 0.000 0.330 325 Y C -1.056 174.694 175.900 -0.250 0.000 1.178 325 Y CA -1.978 56.057 58.100 -0.108 0.000 1.331 325 Y CB 0.445 38.902 38.460 -0.006 0.000 1.253 325 Y HN 0.040 nan 8.280 nan 0.000 0.529 326 P HA 0.040 nan 4.420 nan 0.000 0.272 326 P C 0.278 177.397 177.300 -0.303 0.000 1.240 326 P CA -0.167 62.732 63.100 -0.334 0.000 0.791 326 P CB 0.823 32.247 31.700 -0.460 0.000 0.978 327 T N -4.922 109.531 114.554 -0.167 0.000 3.228 327 T HA 0.126 4.477 4.350 0.001 0.000 0.278 327 T C 0.804 175.471 174.700 -0.054 0.000 1.014 327 T CA 0.117 62.165 62.100 -0.087 0.000 0.904 327 T CB -1.183 67.659 68.868 -0.043 0.000 1.110 327 T HN 0.452 nan 8.240 nan 0.000 0.541 328 T N -2.191 112.322 114.554 -0.069 0.000 3.023 328 T HA 0.569 4.919 4.350 0.001 0.000 0.253 328 T C 1.456 176.182 174.700 0.043 0.000 1.038 328 T CA 0.202 62.295 62.100 -0.011 0.000 0.962 328 T CB -0.030 68.830 68.868 -0.013 0.000 1.018 328 T HN 1.037 nan 8.240 nan 0.000 0.521 329 G N 0.955 109.804 108.800 0.081 0.000 2.593 329 G HA2 0.292 4.253 3.960 0.001 0.000 0.237 329 G HA3 0.292 4.253 3.960 0.001 0.000 0.237 329 G C 0.446 175.508 174.900 0.271 0.000 1.312 329 G CA -0.182 45.041 45.100 0.206 0.000 0.896 329 G HN 1.817 nan 8.290 nan 0.000 0.574 330 G N -0.864 108.069 108.800 0.221 0.000 2.645 330 G HA2 0.195 4.155 3.960 0.001 0.000 0.239 330 G HA3 0.195 4.155 3.960 0.001 0.000 0.239 330 G C 0.048 175.039 174.900 0.152 0.000 1.331 330 G CA 1.184 46.380 45.100 0.159 0.000 0.890 330 G HN 2.105 nan 8.290 nan 0.000 0.572 331 R N 0.272 120.822 120.500 0.083 0.000 2.265 331 R HA 0.707 5.047 4.340 0.001 0.000 0.319 331 R C -0.168 176.200 176.300 0.113 0.000 1.006 331 R CA -0.227 55.861 56.100 -0.021 0.000 0.880 331 R CB 0.000 30.274 30.300 -0.044 0.000 1.077 331 R HN 1.113 nan 8.270 nan 0.000 0.454 332 F N 0.655 120.605 119.950 0.001 0.000 2.662 332 F HA 0.696 5.224 4.527 0.001 0.000 0.312 332 F C 0.740 176.560 175.800 0.034 0.000 1.113 332 F CA -0.808 57.205 58.000 0.023 0.000 0.951 332 F CB 1.425 40.448 39.000 0.039 0.000 1.344 332 F HN 0.571 nan 8.300 nan 0.000 0.462 333 G N 0.702 109.664 108.800 0.269 0.000 2.157 333 G HA2 -0.212 3.749 3.960 0.001 0.000 0.248 333 G HA3 -0.212 3.749 3.960 0.001 0.000 0.248 333 G C 0.108 175.059 174.900 0.085 0.000 0.979 333 G CA 0.077 45.288 45.100 0.185 0.000 0.650 333 G HN 0.951 nan 8.290 nan 0.000 0.529 334 K N 0.000 120.439 120.400 0.065 0.000 2.780 334 K HA 0.000 4.320 4.320 0.001 0.000 0.191 334 K CA 0.000 56.314 56.287 0.045 0.000 0.838 334 K CB 0.000 32.520 32.500 0.033 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543