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 2wk0_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.247 176.300 -0.088 0.000 2.045 31 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 31 D CB 0.000 40.843 40.800 0.071 0.000 0.688 32 D N 2.322 122.596 120.400 -0.211 0.000 2.144 32 D HA -0.078 4.564 4.640 0.003 0.000 0.199 32 D C 1.763 177.885 176.300 -0.296 0.000 0.984 32 D CA 1.062 54.891 54.000 -0.284 0.000 0.834 32 D CB 0.037 40.589 40.800 -0.414 0.000 0.955 32 D HN 0.380 nan 8.370 nan 0.000 0.465 33 F N 1.579 121.351 119.950 -0.297 0.000 2.146 33 F HA -0.002 4.527 4.527 0.003 0.000 0.298 33 F C 2.554 178.100 175.800 -0.423 0.000 1.096 33 F CA 0.505 58.178 58.000 -0.545 0.000 1.275 33 F CB -1.040 37.202 39.000 -1.264 0.000 1.008 33 F HN -0.095 nan 8.300 nan 0.000 0.480 34 A N 0.150 122.916 122.820 -0.091 0.000 1.908 34 A HA -0.233 4.088 4.320 0.003 0.000 0.218 34 A C 2.245 179.877 177.584 0.080 0.000 1.181 34 A CA 1.855 53.954 52.037 0.104 0.000 0.627 34 A CB -0.685 18.416 19.000 0.167 0.000 0.818 34 A HN 0.363 nan 8.150 nan 0.000 0.445 35 K N -0.452 119.967 120.400 0.032 0.000 2.097 35 K HA 0.026 4.348 4.320 0.003 0.000 0.205 35 K C 1.823 178.468 176.600 0.076 0.000 1.050 35 K CA 1.156 57.464 56.287 0.035 0.000 0.938 35 K CB -0.341 32.159 32.500 -0.000 0.000 0.718 35 K HN 0.462 nan 8.250 nan 0.000 0.442 36 L N 1.165 122.452 121.223 0.105 0.000 2.046 36 L HA -0.200 4.141 4.340 0.003 0.000 0.208 36 L C 2.250 179.295 176.870 0.291 0.000 1.077 36 L CA 1.368 56.351 54.840 0.239 0.000 0.747 36 L CB -0.377 41.801 42.059 0.199 0.000 0.896 36 L HN 0.245 nan 8.230 nan 0.000 0.432 37 E N 0.018 120.337 120.200 0.198 0.000 2.110 37 E HA -0.244 4.108 4.350 0.003 0.000 0.193 37 E C 2.059 178.764 176.600 0.175 0.000 0.988 37 E CA 1.331 57.855 56.400 0.207 0.000 0.804 37 E CB -0.029 29.799 29.700 0.213 0.000 0.745 37 E HN 0.559 nan 8.360 nan 0.000 0.458 38 E N 0.503 120.779 120.200 0.127 0.000 2.072 38 E HA -0.221 4.131 4.350 0.003 0.000 0.191 38 E C 2.115 178.734 176.600 0.033 0.000 0.985 38 E CA 0.931 57.376 56.400 0.075 0.000 0.801 38 E CB 0.005 29.736 29.700 0.052 0.000 0.750 38 E HN 0.041 nan 8.360 nan 0.000 0.452 39 Q N 0.118 119.923 119.800 0.008 0.000 2.079 39 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 39 Q C 1.113 176.928 176.000 -0.308 0.000 0.974 39 Q CA 1.514 57.210 55.803 -0.180 0.000 0.840 39 Q CB -0.053 28.522 28.738 -0.272 0.000 0.898 39 Q HN 0.250 nan 8.270 nan 0.000 0.430 40 F N 0.740 120.716 119.950 0.043 0.000 2.727 40 F HA 0.210 4.740 4.527 0.004 0.000 0.302 40 F C -0.081 175.756 175.800 0.063 0.000 1.097 40 F CA -0.050 57.981 58.000 0.052 0.000 1.330 40 F CB 0.379 39.414 39.000 0.059 0.000 1.084 40 F HN -0.026 nan 8.300 nan 0.000 0.578 41 D N 1.685 122.188 120.400 0.171 0.000 2.802 41 D HA -0.158 4.484 4.640 0.003 0.000 0.229 41 D C 0.036 176.440 176.300 0.173 0.000 1.203 41 D CA 0.877 54.961 54.000 0.140 0.000 0.712 41 D CB -0.539 40.317 40.800 0.094 0.000 0.973 41 D HN 0.331 nan 8.370 nan 0.000 0.407 42 A N 0.866 123.805 122.820 0.199 0.000 2.587 42 A HA 0.578 4.900 4.320 0.003 0.000 0.293 42 A C -0.429 177.277 177.584 0.204 0.000 1.087 42 A CA -0.837 51.319 52.037 0.199 0.000 0.692 42 A CB 1.990 21.111 19.000 0.202 0.000 1.291 42 A HN 0.102 nan 8.150 nan 0.000 0.407 43 K N 1.354 121.889 120.400 0.226 0.000 2.201 43 K HA 0.663 4.984 4.320 0.003 0.000 0.278 43 K C -1.343 175.460 176.600 0.337 0.000 1.027 43 K CA -0.300 56.152 56.287 0.275 0.000 0.909 43 K CB 0.598 33.240 32.500 0.235 0.000 1.062 43 K HN 0.634 nan 8.250 nan 0.000 0.465 44 L N 2.812 124.224 121.223 0.314 0.000 2.317 44 L HA 0.519 4.860 4.340 0.003 0.000 0.281 44 L C 0.142 177.135 176.870 0.205 0.000 1.024 44 L CA -0.777 54.159 54.840 0.160 0.000 0.810 44 L CB 2.021 44.136 42.059 0.094 0.000 1.240 44 L HN 0.843 nan 8.230 nan 0.000 0.427 45 G N 4.800 113.510 108.800 -0.150 0.000 2.574 45 G HA2 0.633 4.594 3.960 0.003 0.000 0.306 45 G HA3 0.633 4.594 3.960 0.003 0.000 0.306 45 G C -0.944 173.857 174.900 -0.164 0.000 1.334 45 G CA -0.254 44.796 45.100 -0.082 0.000 0.954 45 G HN 0.251 nan 8.290 nan 0.000 0.500 46 I N 2.324 122.836 120.570 -0.096 0.000 2.466 46 I HA 0.512 4.684 4.170 0.003 0.000 0.289 46 I C -1.366 174.766 176.117 0.025 0.000 1.026 46 I CA -1.108 60.105 61.300 -0.145 0.000 1.078 46 I CB 1.719 39.461 38.000 -0.430 0.000 1.249 46 I HN 0.448 nan 8.210 nan 0.000 0.429 47 F N 5.378 125.274 119.950 -0.090 0.000 2.562 47 F HA 0.768 5.297 4.527 0.002 0.000 0.319 47 F C -0.874 174.904 175.800 -0.037 0.000 1.154 47 F CA -0.381 57.591 58.000 -0.047 0.000 0.931 47 F CB 1.666 40.646 39.000 -0.033 0.000 1.198 47 F HN 0.530 nan 8.300 nan 0.000 0.444 48 A N 6.042 128.446 122.820 -0.694 0.000 2.393 48 A HA 0.792 5.114 4.320 0.003 0.000 0.306 48 A C -2.410 174.780 177.584 -0.656 0.000 1.050 48 A CA -0.635 51.129 52.037 -0.456 0.000 0.724 48 A CB 1.621 20.497 19.000 -0.206 0.000 1.248 48 A HN 0.873 nan 8.150 nan 0.000 0.424 49 L N 1.847 122.861 121.223 -0.349 0.000 2.409 49 L HA 0.561 4.903 4.340 0.003 0.000 0.272 49 L C -1.034 175.774 176.870 -0.103 0.000 0.980 49 L CA -0.262 54.450 54.840 -0.214 0.000 0.826 49 L CB 1.899 43.951 42.059 -0.012 0.000 1.268 49 L HN 0.665 nan 8.230 nan 0.000 0.407 50 D N 2.636 122.987 120.400 -0.082 0.000 2.336 50 D HA 0.091 4.733 4.640 0.003 0.000 0.249 50 D C 1.067 177.340 176.300 -0.044 0.000 1.213 50 D CA 0.433 54.399 54.000 -0.057 0.000 0.870 50 D CB 1.542 42.320 40.800 -0.036 0.000 1.076 50 D HN 0.784 nan 8.370 nan 0.000 0.483 51 T N 0.333 114.854 114.554 -0.054 0.000 3.007 51 T HA -0.005 4.347 4.350 0.003 0.000 0.270 51 T C 1.746 176.432 174.700 -0.024 0.000 1.107 51 T CA 0.747 62.826 62.100 -0.034 0.000 1.118 51 T CB 0.014 68.856 68.868 -0.043 0.000 0.889 51 T HN 0.334 nan 8.240 nan 0.000 0.506 52 G N 1.410 110.193 108.800 -0.030 0.000 2.494 52 G HA2 0.030 3.992 3.960 0.003 0.000 0.216 52 G HA3 0.030 3.992 3.960 0.003 0.000 0.216 52 G C 1.618 176.510 174.900 -0.013 0.000 1.140 52 G CA 1.114 46.202 45.100 -0.019 0.000 0.801 52 G HN 0.676 nan 8.290 nan 0.000 0.536 53 T N -4.133 110.413 114.554 -0.014 0.000 2.975 53 T HA 0.138 4.490 4.350 0.003 0.000 0.261 53 T C 1.139 175.837 174.700 -0.005 0.000 0.984 53 T CA 0.499 62.594 62.100 -0.008 0.000 0.911 53 T CB 0.150 69.013 68.868 -0.007 0.000 1.127 53 T HN 0.101 nan 8.240 nan 0.000 0.514 54 N N 1.301 119.998 118.700 -0.006 0.000 2.800 54 N HA -0.122 4.620 4.740 0.003 0.000 0.250 54 N C -0.670 174.836 175.510 -0.006 0.000 1.078 54 N CA 0.481 53.532 53.050 0.002 0.000 0.804 54 N CB -0.866 37.629 38.487 0.012 0.000 1.135 54 N HN 0.547 nan 8.380 nan 0.000 0.565 55 R N 0.906 121.394 120.500 -0.019 0.000 2.438 55 R HA 0.281 4.623 4.340 0.003 0.000 0.287 55 R C 0.878 177.137 176.300 -0.070 0.000 1.077 55 R CA 0.294 56.378 56.100 -0.028 0.000 1.034 55 R CB 0.645 30.934 30.300 -0.018 0.000 0.993 55 R HN 0.310 nan 8.270 nan 0.000 0.459 56 T N -1.700 112.802 114.554 -0.087 0.000 2.916 56 T HA 0.660 5.012 4.350 0.003 0.000 0.292 56 T C 0.086 174.701 174.700 -0.141 0.000 1.055 56 T CA -0.758 61.222 62.100 -0.199 0.000 1.009 56 T CB 1.807 70.525 68.868 -0.251 0.000 1.118 56 T HN 0.186 nan 8.240 nan 0.000 0.497 60 Y N 1.876 122.096 120.300 -0.133 0.000 2.313 60 Y HA 0.501 5.053 4.550 0.003 0.000 0.320 60 Y C 0.258 176.114 175.900 -0.074 0.000 1.171 60 Y CA -0.660 57.354 58.100 -0.144 0.000 1.093 60 Y CB 1.369 39.555 38.460 -0.457 0.000 1.224 60 Y HN 1.042 nan 8.280 nan 0.000 0.421 61 R N 4.348 124.642 120.500 -0.342 0.000 3.322 61 R HA -0.173 4.168 4.340 0.003 0.000 0.253 61 R C -2.242 174.068 176.300 0.017 0.000 0.987 61 R CA 0.711 56.715 56.100 -0.161 0.000 0.666 61 R CB -0.877 29.351 30.300 -0.119 0.000 1.072 61 R HN 0.508 nan 8.270 nan 0.000 0.447 62 P HA -0.108 nan 4.420 nan 0.000 0.226 62 P C 0.174 177.511 177.300 0.062 0.000 1.153 62 P CA 1.057 64.219 63.100 0.103 0.000 0.777 62 P CB 0.284 32.096 31.700 0.186 0.000 0.794 63 D N -0.464 119.954 120.400 0.031 0.000 2.462 63 D HA 0.074 4.716 4.640 0.003 0.000 0.221 63 D C 0.280 176.582 176.300 0.002 0.000 1.173 63 D CA 0.020 54.023 54.000 0.005 0.000 0.831 63 D CB 0.486 41.275 40.800 -0.019 0.000 1.001 63 D HN 0.246 nan 8.370 nan 0.000 0.499 64 E N 1.253 121.474 120.200 0.035 0.000 2.289 64 E HA 0.151 4.503 4.350 0.003 0.000 0.278 64 E C -0.111 176.468 176.600 -0.035 0.000 1.032 64 E CA -0.408 55.966 56.400 -0.043 0.000 0.854 64 E CB 0.750 30.418 29.700 -0.053 0.000 1.046 64 E HN -0.109 nan 8.360 nan 0.000 0.409 65 R N 3.384 123.779 120.500 -0.176 0.000 2.438 65 R HA 0.329 4.671 4.340 0.003 0.000 0.287 65 R C -0.718 175.348 176.300 -0.390 0.000 1.077 65 R CA 0.028 56.044 56.100 -0.141 0.000 1.034 65 R CB 0.516 30.737 30.300 -0.132 0.000 0.993 65 R HN 0.434 nan 8.270 nan 0.000 0.459 66 F N -0.050 119.867 119.950 -0.055 0.000 2.599 66 F HA 0.387 4.915 4.527 0.002 0.000 0.311 66 F C 0.117 175.857 175.800 -0.099 0.000 1.076 66 F CA -1.086 56.877 58.000 -0.061 0.000 0.937 66 F CB 1.533 40.517 39.000 -0.028 0.000 1.282 66 F HN 0.502 nan 8.300 nan 0.000 0.460 67 A N 1.815 124.665 122.820 0.049 0.000 2.548 67 A HA 0.235 4.557 4.320 0.003 0.000 0.247 67 A C 0.631 178.206 177.584 -0.015 0.000 1.067 67 A CA -0.092 51.877 52.037 -0.114 0.000 0.757 67 A CB -0.511 18.445 19.000 -0.073 0.000 0.996 67 A HN 0.740 nan 8.150 nan 0.000 0.504 68 F N 2.177 122.154 119.950 0.046 0.000 2.456 68 F HA 0.384 4.914 4.527 0.005 0.000 0.298 68 F C 1.328 177.124 175.800 -0.008 0.000 1.104 68 F CA -0.058 57.952 58.000 0.017 0.000 1.435 68 F CB -1.581 37.423 39.000 0.006 0.000 1.078 68 F HN 1.086 nan 8.300 nan 0.000 0.546 69 A N 0.804 123.809 122.820 0.308 0.000 5.578 69 A HA -0.350 3.971 4.320 0.003 0.000 0.312 69 A C 1.823 179.544 177.584 0.227 0.000 1.861 69 A CA 2.073 54.232 52.037 0.203 0.000 0.719 69 A CB -2.136 16.905 19.000 0.069 0.000 1.323 69 A HN 0.465 nan 8.150 nan 0.000 0.387 70 S N 0.265 116.014 115.700 0.082 0.000 2.507 70 S HA -0.041 4.431 4.470 0.003 0.000 0.235 70 S C 1.938 176.535 174.600 -0.005 0.000 0.988 70 S CA 2.023 60.241 58.200 0.029 0.000 0.944 70 S CB -0.819 62.373 63.200 -0.013 0.000 0.762 70 S HN 1.597 nan 8.310 nan 0.000 0.526 71 T N 0.345 114.905 114.554 0.009 0.000 2.849 71 T HA -0.067 4.284 4.350 0.003 0.000 0.270 71 T C 1.605 176.226 174.700 -0.131 0.000 1.066 71 T CA 0.728 62.804 62.100 -0.039 0.000 1.130 71 T CB -0.518 68.344 68.868 -0.010 0.000 0.864 71 T HN 0.285 nan 8.240 nan 0.000 0.481 72 I N 1.555 121.982 120.570 -0.238 0.000 2.530 72 I HA -0.083 4.089 4.170 0.003 0.000 0.257 72 I C 2.228 178.190 176.117 -0.259 0.000 1.179 72 I CA 1.034 62.062 61.300 -0.453 0.000 1.440 72 I CB -0.365 37.166 38.000 -0.782 0.000 1.087 72 I HN 0.229 nan 8.210 nan 0.000 0.440 73 K N 0.182 120.487 120.400 -0.157 0.000 2.152 73 K HA -0.158 4.164 4.320 0.003 0.000 0.206 73 K C 2.137 178.654 176.600 -0.139 0.000 1.048 73 K CA 1.361 57.571 56.287 -0.129 0.000 0.933 73 K CB -0.350 32.099 32.500 -0.084 0.000 0.721 73 K HN 0.454 nan 8.250 nan 0.000 0.447 74 A N 1.475 124.225 122.820 -0.118 0.000 1.873 74 A HA -0.099 4.222 4.320 0.003 0.000 0.215 74 A C 2.095 179.585 177.584 -0.158 0.000 1.186 74 A CA 1.118 53.099 52.037 -0.093 0.000 0.616 74 A CB -0.547 18.431 19.000 -0.037 0.000 0.823 74 A HN 0.144 nan 8.150 nan 0.000 0.442 75 L N -0.680 120.442 121.223 -0.170 0.000 2.141 75 L HA -0.118 4.224 4.340 0.003 0.000 0.209 75 L C 2.642 179.309 176.870 -0.338 0.000 1.094 75 L CA 1.532 56.242 54.840 -0.217 0.000 0.763 75 L CB -1.031 40.977 42.059 -0.085 0.000 0.908 75 L HN 0.325 nan 8.230 nan 0.000 0.437 76 T N -0.249 114.151 114.554 -0.257 0.000 2.746 76 T HA -0.133 4.218 4.350 0.003 0.000 0.267 76 T C 2.059 176.616 174.700 -0.239 0.000 1.039 76 T CA 1.196 63.160 62.100 -0.226 0.000 1.142 76 T CB -0.165 68.592 68.868 -0.184 0.000 0.866 76 T HN 0.058 nan 8.240 nan 0.000 0.444 77 V N 1.448 121.223 119.914 -0.231 0.000 2.407 77 V HA -0.091 4.031 4.120 0.003 0.000 0.248 77 V C 2.837 178.773 176.094 -0.263 0.000 1.055 77 V CA 1.824 64.012 62.300 -0.188 0.000 1.049 77 V CB -1.388 30.355 31.823 -0.133 0.000 0.662 77 V HN 0.596 nan 8.190 nan 0.000 0.455 78 G N 0.095 108.571 108.800 -0.539 0.000 2.491 78 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 78 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 78 G C 1.661 176.060 174.900 -0.836 0.000 1.180 78 G CA 1.453 45.885 45.100 -1.113 0.000 0.774 78 G HN 0.399 nan 8.290 nan 0.000 0.562 79 V N 0.650 120.186 119.914 -0.629 0.000 2.358 79 V HA -0.105 4.017 4.120 0.003 0.000 0.246 79 V C 2.688 178.721 176.094 -0.101 0.000 1.047 79 V CA 1.523 63.704 62.300 -0.198 0.000 1.035 79 V CB -0.465 31.303 31.823 -0.092 0.000 0.658 79 V HN 0.340 nan 8.190 nan 0.000 0.452 80 L N -0.174 120.977 121.223 -0.120 0.000 2.013 80 L HA -0.199 4.142 4.340 0.003 0.000 0.212 80 L C 2.205 179.067 176.870 -0.013 0.000 1.073 80 L CA 2.029 56.837 54.840 -0.054 0.000 0.753 80 L CB -0.451 41.574 42.059 -0.057 0.000 0.890 80 L HN 0.219 nan 8.230 nan 0.000 0.432 81 L N -1.255 119.958 121.223 -0.016 0.000 2.201 81 L HA -0.203 4.139 4.340 0.003 0.000 0.212 81 L C 2.575 179.471 176.870 0.044 0.000 1.105 81 L CA 0.968 55.828 54.840 0.034 0.000 0.775 81 L CB -0.535 41.555 42.059 0.052 0.000 0.913 81 L HN 0.413 nan 8.230 nan 0.000 0.440 82 Q N -0.341 119.488 119.800 0.048 0.000 2.170 82 Q HA -0.135 4.207 4.340 0.003 0.000 0.203 82 Q C 0.640 176.671 176.000 0.053 0.000 0.976 82 Q CA 1.046 56.898 55.803 0.080 0.000 0.858 82 Q CB 0.104 28.914 28.738 0.121 0.000 0.907 82 Q HN 0.603 nan 8.270 nan 0.000 0.433 87 S N 1.780 117.498 115.700 0.031 0.000 2.608 87 S HA 0.260 4.732 4.470 0.003 0.000 0.261 87 S C 1.633 176.253 174.600 0.033 0.000 1.314 87 S CA -0.650 57.567 58.200 0.028 0.000 0.992 87 S CB 0.472 63.685 63.200 0.022 0.000 0.935 87 S HN 0.427 nan 8.310 nan 0.000 0.564 88 I N 1.200 121.785 120.570 0.026 0.000 2.163 88 I HA -0.141 4.031 4.170 0.003 0.000 0.243 88 I C 2.580 178.717 176.117 0.032 0.000 1.085 88 I CA 1.597 62.913 61.300 0.028 0.000 1.347 88 I CB -1.868 36.137 38.000 0.009 0.000 1.044 88 I HN 0.798 nan 8.210 nan 0.000 0.408 89 E N 0.447 120.661 120.200 0.024 0.000 2.150 89 E HA -0.218 4.134 4.350 0.003 0.000 0.193 89 E C 1.647 178.264 176.600 0.029 0.000 0.985 89 E CA 0.977 57.391 56.400 0.024 0.000 0.814 89 E CB -0.037 29.673 29.700 0.017 0.000 0.752 89 E HN 0.445 nan 8.360 nan 0.000 0.466 90 D N 0.737 121.155 120.400 0.030 0.000 2.182 90 D HA -0.157 4.485 4.640 0.003 0.000 0.201 90 D C 1.823 178.147 176.300 0.039 0.000 0.986 90 D CA 0.801 54.820 54.000 0.032 0.000 0.847 90 D CB -0.119 40.700 40.800 0.031 0.000 0.942 90 D HN 0.204 nan 8.370 nan 0.000 0.467 91 L N 0.601 121.855 121.223 0.052 0.000 2.456 91 L HA -0.066 4.276 4.340 0.003 0.000 0.224 91 L C 1.520 178.426 176.870 0.060 0.000 1.148 91 L CA 0.454 55.336 54.840 0.069 0.000 0.825 91 L CB -0.272 41.855 42.059 0.112 0.000 0.937 91 L HN -0.014 nan 8.230 nan 0.000 0.450 92 N N -0.077 118.651 118.700 0.047 0.000 2.494 92 N HA -0.101 4.640 4.740 0.003 0.000 0.182 92 N C 0.852 176.380 175.510 0.031 0.000 1.076 92 N CA 0.274 53.347 53.050 0.038 0.000 0.908 92 N CB -0.021 38.484 38.487 0.031 0.000 0.967 92 N HN 0.437 nan 8.380 nan 0.000 0.449 93 Q N 1.699 121.518 119.800 0.031 0.000 2.263 93 Q HA -0.035 4.307 4.340 0.003 0.000 0.289 93 Q C -0.032 175.987 176.000 0.030 0.000 1.061 93 Q CA 0.004 55.824 55.803 0.028 0.000 0.927 93 Q CB 0.577 29.331 28.738 0.028 0.000 1.154 93 Q HN 0.113 nan 8.270 nan 0.000 0.378 94 R N 4.908 125.425 120.500 0.028 0.000 2.267 94 R HA 0.195 4.537 4.340 0.003 0.000 0.319 94 R C -0.584 175.743 176.300 0.045 0.000 1.067 94 R CA -0.446 55.673 56.100 0.032 0.000 0.936 94 R CB 0.454 30.767 30.300 0.021 0.000 1.006 94 R HN 0.538 nan 8.270 nan 0.000 0.452 95 I N 4.509 125.123 120.570 0.074 0.000 2.315 95 I HA 0.166 4.338 4.170 0.003 0.000 0.291 95 I C 0.227 176.439 176.117 0.159 0.000 1.006 95 I CA -0.268 61.098 61.300 0.110 0.000 1.265 95 I CB 1.291 39.361 38.000 0.118 0.000 1.387 95 I HN 0.632 nan 8.210 nan 0.000 0.475 96 T N 7.835 122.449 114.554 0.100 0.000 2.845 96 T HA 0.585 4.937 4.350 0.003 0.000 0.288 96 T C -0.447 174.325 174.700 0.120 0.000 0.980 96 T CA -0.088 62.026 62.100 0.024 0.000 1.071 96 T CB 0.792 69.650 68.868 -0.018 0.000 0.941 96 T HN 0.501 nan 8.240 nan 0.000 0.487 97 Y N -0.765 119.537 120.300 0.004 0.000 2.655 97 Y HA 0.785 5.337 4.550 0.003 0.000 0.336 97 Y C -0.110 175.790 175.900 -0.001 0.000 1.154 97 Y CA -1.451 56.649 58.100 0.000 0.000 1.055 97 Y CB 0.771 39.231 38.460 0.001 0.000 1.295 97 Y HN 0.652 nan 8.280 nan 0.000 0.465 98 T N -2.390 112.251 114.554 0.145 0.000 2.910 98 T HA 0.387 4.738 4.350 0.003 0.000 0.287 98 T C 0.568 175.338 174.700 0.117 0.000 1.050 98 T CA -0.860 61.270 62.100 0.051 0.000 1.011 98 T CB 2.060 70.944 68.868 0.026 0.000 1.195 98 T HN 0.863 nan 8.240 nan 0.000 0.540 99 R N 0.167 120.699 120.500 0.054 0.000 2.139 99 R HA -0.115 4.227 4.340 0.003 0.000 0.243 99 R C 1.419 177.751 176.300 0.053 0.000 1.145 99 R CA 1.820 57.953 56.100 0.055 0.000 0.976 99 R CB -0.762 29.551 30.300 0.020 0.000 0.866 99 R HN 0.682 nan 8.270 nan 0.000 0.449 100 D N 0.043 120.468 120.400 0.042 0.000 2.219 100 D HA -0.120 4.521 4.640 0.003 0.000 0.205 100 D C 0.977 177.294 176.300 0.027 0.000 0.970 100 D CA 1.001 55.017 54.000 0.026 0.000 0.851 100 D CB -0.137 40.672 40.800 0.014 0.000 0.943 100 D HN 0.299 nan 8.370 nan 0.000 0.488 101 D N -0.153 120.282 120.400 0.058 0.000 2.224 101 D HA -0.075 4.567 4.640 0.003 0.000 0.205 101 D C 0.450 176.758 176.300 0.014 0.000 0.965 101 D CA 0.141 54.163 54.000 0.037 0.000 0.852 101 D CB 0.296 41.149 40.800 0.088 0.000 0.947 101 D HN 0.120 nan 8.370 nan 0.000 0.494 102 L N 1.552 122.802 121.223 0.044 0.000 2.499 102 L HA -0.025 4.317 4.340 0.003 0.000 0.273 102 L C 1.163 178.043 176.870 0.016 0.000 1.195 102 L CA 0.253 55.108 54.840 0.025 0.000 0.882 102 L CB 0.629 42.717 42.059 0.048 0.000 1.133 102 L HN -0.158 nan 8.230 nan 0.000 0.483 103 V N 1.941 121.866 119.914 0.018 0.000 6.536 103 V HA 0.439 4.560 4.120 0.003 0.000 0.272 103 V C 1.150 177.276 176.094 0.054 0.000 1.632 103 V CA 0.291 62.613 62.300 0.036 0.000 0.586 103 V CB 0.062 31.913 31.823 0.046 0.000 1.502 103 V HN 0.818 nan 8.190 nan 0.000 0.368 104 N N -1.253 117.500 118.700 0.087 0.000 2.282 104 N HA 0.076 4.818 4.740 0.003 0.000 0.185 104 N C -0.269 175.351 175.510 0.183 0.000 1.099 104 N CA 0.366 53.483 53.050 0.111 0.000 0.878 104 N CB 0.564 39.117 38.487 0.110 0.000 0.993 104 N HN 0.810 nan 8.380 nan 0.000 0.481 105 Y N 1.049 121.363 120.300 0.023 0.000 2.379 105 Y HA 0.357 4.909 4.550 0.003 0.000 0.342 105 Y C -1.401 174.510 175.900 0.018 0.000 1.126 105 Y CA -0.929 57.188 58.100 0.027 0.000 1.310 105 Y CB 0.306 38.790 38.460 0.040 0.000 1.115 105 Y HN -0.062 nan 8.280 nan 0.000 0.505 106 N N 6.954 125.533 118.700 -0.202 0.000 2.644 106 N HA 0.172 4.914 4.740 0.003 0.000 0.313 106 N C -2.451 172.933 175.510 -0.210 0.000 1.863 106 N CA -1.188 51.778 53.050 -0.140 0.000 0.918 106 N CB 0.992 39.442 38.487 -0.061 0.000 1.320 106 N HN 0.433 nan 8.380 nan 0.000 0.490 107 P HA -0.069 nan 4.420 nan 0.000 0.216 107 P C 1.259 178.414 177.300 -0.241 0.000 1.150 107 P CA 0.926 63.830 63.100 -0.326 0.000 0.837 107 P CB 0.640 32.116 31.700 -0.373 0.000 0.786 108 I N -0.251 120.205 120.570 -0.190 0.000 2.729 108 I HA -0.059 4.112 4.170 0.003 0.000 0.256 108 I C 2.479 178.653 176.117 0.095 0.000 1.115 108 I CA 1.820 63.072 61.300 -0.080 0.000 1.446 108 I CB -2.351 35.586 38.000 -0.106 0.000 1.176 108 I HN 0.055 nan 8.210 nan 0.000 0.446 109 T N 0.666 115.242 114.554 0.037 0.000 2.803 109 T HA -0.222 4.129 4.350 0.003 0.000 0.269 109 T C 1.527 176.350 174.700 0.205 0.000 1.052 109 T CA 1.531 63.693 62.100 0.103 0.000 1.136 109 T CB -0.757 68.024 68.868 -0.146 0.000 0.864 109 T HN 0.611 nan 8.240 nan 0.000 0.467 110 E N 1.183 121.424 120.200 0.067 0.000 2.338 110 E HA -0.121 4.231 4.350 0.003 0.000 0.197 110 E C 1.562 178.155 176.600 -0.013 0.000 1.007 110 E CA 0.590 57.016 56.400 0.043 0.000 0.849 110 E CB -0.126 29.561 29.700 -0.022 0.000 0.774 110 E HN 0.323 nan 8.360 nan 0.000 0.506 111 K N 0.339 120.693 120.400 -0.078 0.000 2.404 111 K HA 0.084 4.405 4.320 0.003 0.000 0.194 111 K C 0.334 176.597 176.600 -0.562 0.000 1.023 111 K CA 0.203 56.306 56.287 -0.308 0.000 1.094 111 K CB 0.403 32.664 32.500 -0.398 0.000 0.841 111 K HN 0.387 nan 8.250 nan 0.000 0.523 112 H N -0.577 118.515 119.070 0.038 0.000 3.007 112 H HA 0.135 4.693 4.556 0.004 0.000 0.251 112 H C 1.486 176.744 175.328 -0.116 0.000 1.188 112 H CA -0.154 55.901 56.048 0.011 0.000 1.017 112 H CB 0.392 30.199 29.762 0.074 0.000 1.805 112 H HN -0.209 nan 8.280 nan 0.000 0.659 113 V N 0.901 120.772 119.914 -0.071 0.000 2.282 113 V HA -0.268 3.854 4.120 0.003 0.000 0.249 113 V C 1.835 177.741 176.094 -0.314 0.000 1.057 113 V CA 2.230 64.349 62.300 -0.302 0.000 1.032 113 V CB -0.079 31.682 31.823 -0.103 0.000 0.645 113 V HN 0.351 nan 8.190 nan 0.000 0.447 114 D N -0.216 120.087 120.400 -0.161 0.000 2.269 114 D HA -0.071 4.570 4.640 0.003 0.000 0.208 114 D C 2.175 178.411 176.300 -0.108 0.000 0.963 114 D CA 1.725 55.653 54.000 -0.121 0.000 0.864 114 D CB -0.021 40.733 40.800 -0.076 0.000 0.936 114 D HN 0.690 nan 8.370 nan 0.000 0.505 115 T N -3.492 111.008 114.554 -0.091 0.000 2.971 115 T HA 0.440 4.791 4.350 0.003 0.000 0.252 115 T C 1.155 175.817 174.700 -0.063 0.000 1.022 115 T CA 0.342 62.416 62.100 -0.044 0.000 0.980 115 T CB 0.942 69.826 68.868 0.028 0.000 1.044 115 T HN 0.232 nan 8.240 nan 0.000 0.501 116 G N 1.379 110.089 108.800 -0.149 0.000 2.782 116 G HA2 -0.027 3.934 3.960 0.003 0.000 0.228 116 G HA3 -0.027 3.934 3.960 0.003 0.000 0.228 116 G C -0.802 174.138 174.900 0.067 0.000 1.372 116 G CA -0.280 44.755 45.100 -0.110 0.000 0.862 116 G HN 0.629 nan 8.290 nan 0.000 0.547 117 M N 0.409 120.105 119.600 0.159 0.000 2.484 117 M HA 0.485 4.967 4.480 0.003 0.000 0.289 117 M C 0.651 176.982 176.300 0.053 0.000 1.206 117 M CA -0.317 55.024 55.300 0.068 0.000 0.892 117 M CB 2.667 35.311 32.600 0.074 0.000 1.712 117 M HN 1.158 nan 8.290 nan 0.000 0.462 118 T N -0.956 113.605 114.554 0.012 0.000 2.860 118 T HA 0.344 4.696 4.350 0.003 0.000 0.299 118 T C 1.102 175.810 174.700 0.014 0.000 1.045 118 T CA -0.658 61.455 62.100 0.021 0.000 1.071 118 T CB 0.695 69.576 68.868 0.023 0.000 0.985 118 T HN 0.663 nan 8.240 nan 0.000 0.537 119 L N 0.647 121.882 121.223 0.020 0.000 2.079 119 L HA -0.106 4.236 4.340 0.003 0.000 0.210 119 L C 3.029 179.895 176.870 -0.007 0.000 1.081 119 L CA 1.670 56.511 54.840 0.003 0.000 0.752 119 L CB -0.510 41.560 42.059 0.018 0.000 0.896 119 L HN 0.854 nan 8.230 nan 0.000 0.433 120 K N 0.341 120.773 120.400 0.053 0.000 2.026 120 K HA -0.218 4.104 4.320 0.003 0.000 0.208 120 K C 1.903 178.528 176.600 0.041 0.000 1.048 120 K CA 1.655 58.023 56.287 0.135 0.000 0.929 120 K CB 0.030 32.652 32.500 0.204 0.000 0.713 120 K HN 0.351 nan 8.250 nan 0.000 0.439 121 E N 0.553 120.759 120.200 0.009 0.000 2.110 121 E HA -0.170 4.182 4.350 0.003 0.000 0.193 121 E C 2.071 178.605 176.600 -0.110 0.000 0.988 121 E CA 1.017 57.394 56.400 -0.039 0.000 0.804 121 E CB -0.022 29.641 29.700 -0.062 0.000 0.745 121 E HN 0.281 nan 8.360 nan 0.000 0.458 122 L N 0.496 121.650 121.223 -0.115 0.000 2.046 122 L HA -0.172 4.169 4.340 0.003 0.000 0.208 122 L C 2.578 179.301 176.870 -0.244 0.000 1.077 122 L CA 0.978 55.730 54.840 -0.147 0.000 0.747 122 L CB -0.456 41.534 42.059 -0.115 0.000 0.896 122 L HN 0.157 nan 8.230 nan 0.000 0.432 123 A N -0.424 122.179 122.820 -0.362 0.000 1.902 123 A HA -0.276 4.046 4.320 0.003 0.000 0.217 123 A C 2.131 179.160 177.584 -0.925 0.000 1.181 123 A CA 1.967 53.597 52.037 -0.678 0.000 0.623 123 A CB -0.627 17.791 19.000 -0.969 0.000 0.818 123 A HN 0.459 nan 8.150 nan 0.000 0.443 124 D N 0.129 120.018 120.400 -0.851 0.000 2.092 124 D HA -0.128 4.514 4.640 0.003 0.000 0.193 124 D C 2.152 178.315 176.300 -0.227 0.000 0.994 124 D CA 1.644 55.275 54.000 -0.615 0.000 0.828 124 D CB -0.143 40.576 40.800 -0.135 0.000 0.963 124 D HN 0.323 nan 8.370 nan 0.000 0.450 125 A N 0.283 123.033 122.820 -0.117 0.000 1.902 125 A HA -0.140 4.181 4.320 0.003 0.000 0.217 125 A C 2.418 180.015 177.584 0.022 0.000 1.181 125 A CA 2.164 54.223 52.037 0.037 0.000 0.623 125 A CB -0.817 18.170 19.000 -0.020 0.000 0.818 125 A HN 0.318 nan 8.150 nan 0.000 0.443 126 S N -0.478 115.163 115.700 -0.099 0.000 2.348 126 S HA -0.104 4.368 4.470 0.003 0.000 0.221 126 S C 1.946 176.500 174.600 -0.076 0.000 1.033 126 S CA 1.584 59.735 58.200 -0.082 0.000 1.010 126 S CB -0.442 62.671 63.200 -0.144 0.000 0.891 126 S HN 0.485 nan 8.310 nan 0.000 0.442 127 L N 0.269 121.396 121.223 -0.161 0.000 2.072 127 L HA 0.062 4.404 4.340 0.003 0.000 0.205 127 L C 2.834 179.667 176.870 -0.061 0.000 1.079 127 L CA 1.102 55.875 54.840 -0.113 0.000 0.752 127 L CB -0.339 41.635 42.059 -0.142 0.000 0.906 127 L HN 0.244 nan 8.230 nan 0.000 0.436 128 R N -1.739 118.718 120.500 -0.072 0.000 2.189 128 R HA 0.023 4.365 4.340 0.003 0.000 0.203 128 R C 1.317 177.427 176.300 -0.317 0.000 1.012 128 R CA 0.637 56.647 56.100 -0.150 0.000 1.015 128 R CB 0.214 30.431 30.300 -0.138 0.000 0.938 128 R HN 0.294 nan 8.270 nan 0.000 0.472 129 Y N -0.799 119.518 120.300 0.029 0.000 2.445 129 Y HA 0.211 4.762 4.550 0.003 0.000 0.247 129 Y C 0.834 176.830 175.900 0.160 0.000 1.129 129 Y CA -0.248 57.901 58.100 0.082 0.000 1.251 129 Y CB 1.076 39.566 38.460 0.051 0.000 1.176 129 Y HN -0.138 nan 8.280 nan 0.000 0.522 130 S N 1.325 117.142 115.700 0.194 0.000 3.635 130 S HA -0.217 4.254 4.470 0.003 0.000 0.328 130 S C -0.164 174.599 174.600 0.272 0.000 1.135 130 S CA 0.556 58.856 58.200 0.167 0.000 0.942 130 S CB -1.327 61.933 63.200 0.100 0.000 0.930 130 S HN 0.577 nan 8.310 nan 0.000 0.512 131 D N 0.879 121.413 120.400 0.224 0.000 2.412 131 D HA 0.093 4.735 4.640 0.003 0.000 0.257 131 D C 1.243 177.614 176.300 0.117 0.000 1.217 131 D CA 0.003 54.102 54.000 0.166 0.000 0.897 131 D CB 0.360 41.190 40.800 0.050 0.000 1.132 131 D HN 0.366 nan 8.370 nan 0.000 0.493 132 N N 2.159 120.957 118.700 0.163 0.000 2.216 132 N HA -0.100 4.642 4.740 0.003 0.000 0.183 132 N C 1.536 177.077 175.510 0.052 0.000 1.017 132 N CA 0.894 54.013 53.050 0.114 0.000 0.861 132 N CB -0.079 38.499 38.487 0.151 0.000 0.986 132 N HN 0.430 nan 8.380 nan 0.000 0.428 133 T N 0.887 115.444 114.554 0.004 0.000 2.746 133 T HA -0.042 4.310 4.350 0.003 0.000 0.267 133 T C 1.956 176.586 174.700 -0.117 0.000 1.039 133 T CA 1.274 63.330 62.100 -0.074 0.000 1.142 133 T CB -0.318 68.461 68.868 -0.148 0.000 0.866 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.573 124.324 122.820 -0.114 0.000 1.883 134 A HA -0.217 4.105 4.320 0.003 0.000 0.217 134 A C 2.288 179.825 177.584 -0.079 0.000 1.186 134 A CA 2.178 54.141 52.037 -0.123 0.000 0.624 134 A CB -0.861 18.076 19.000 -0.105 0.000 0.822 134 A HN 0.472 nan 8.150 nan 0.000 0.444 135 Q N 0.514 120.290 119.800 -0.039 0.000 2.061 135 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 135 Q C 1.691 177.704 176.000 0.022 0.000 0.984 135 Q CA 2.412 58.200 55.803 -0.026 0.000 0.846 135 Q CB -0.486 28.249 28.738 -0.006 0.000 0.902 135 Q HN 0.641 nan 8.270 nan 0.000 0.421 136 N N -0.163 118.588 118.700 0.085 0.000 2.120 136 N HA -0.109 4.633 4.740 0.003 0.000 0.188 136 N C 1.711 177.322 175.510 0.168 0.000 1.024 136 N CA 1.471 54.663 53.050 0.237 0.000 0.852 136 N CB -0.320 38.292 38.487 0.209 0.000 1.003 136 N HN 0.316 nan 8.380 nan 0.000 0.424 137 L N 0.430 121.671 121.223 0.029 0.000 2.056 137 L HA -0.051 4.290 4.340 0.003 0.000 0.207 137 L C 2.100 178.980 176.870 0.016 0.000 1.078 137 L CA 0.765 55.606 54.840 0.002 0.000 0.749 137 L CB -0.349 41.661 42.059 -0.083 0.000 0.901 137 L HN 0.099 nan 8.230 nan 0.000 0.433 138 I N -0.484 120.078 120.570 -0.014 0.000 2.226 138 I HA -0.319 3.853 4.170 0.003 0.000 0.245 138 I C 2.521 178.631 176.117 -0.012 0.000 1.100 138 I CA 1.245 62.527 61.300 -0.031 0.000 1.374 138 I CB -0.221 37.732 38.000 -0.077 0.000 1.057 138 I HN 0.224 nan 8.210 nan 0.000 0.413 139 L N 0.769 121.994 121.223 0.003 0.000 2.043 139 L HA -0.275 4.067 4.340 0.003 0.000 0.212 139 L C 2.662 179.566 176.870 0.057 0.000 1.075 139 L CA 1.741 56.567 54.840 -0.023 0.000 0.752 139 L CB -0.366 41.625 42.059 -0.113 0.000 0.891 139 L HN 0.250 nan 8.230 nan 0.000 0.432 140 K N -0.838 119.659 120.400 0.160 0.000 2.103 140 K HA -0.213 4.109 4.320 0.003 0.000 0.207 140 K C 2.010 178.655 176.600 0.075 0.000 1.048 140 K CA 1.076 57.455 56.287 0.153 0.000 0.930 140 K CB -0.139 32.443 32.500 0.136 0.000 0.716 140 K HN 0.382 nan 8.250 nan 0.000 0.444 141 Q N 0.561 120.389 119.800 0.046 0.000 2.226 141 Q HA -0.126 4.216 4.340 0.003 0.000 0.204 141 Q C 2.000 178.011 176.000 0.018 0.000 0.975 141 Q CA 1.151 56.970 55.803 0.026 0.000 0.866 141 Q CB -0.061 28.685 28.738 0.013 0.000 0.915 141 Q HN 0.578 nan 8.270 nan 0.000 0.440 142 I N -4.899 115.676 120.570 0.008 0.000 3.928 142 I HA 0.411 4.583 4.170 0.003 0.000 0.335 142 I C 0.832 176.952 176.117 0.005 0.000 1.325 142 I CA 0.549 61.848 61.300 -0.001 0.000 1.107 142 I CB 0.373 38.358 38.000 -0.025 0.000 1.014 142 I HN 0.104 nan 8.210 nan 0.000 0.400 143 G N 0.872 109.685 108.800 0.023 0.000 2.144 143 G HA2 0.065 4.027 3.960 0.003 0.000 0.218 143 G HA3 0.065 4.027 3.960 0.003 0.000 0.218 143 G C 0.675 175.596 174.900 0.035 0.000 0.988 143 G CA -0.203 44.917 45.100 0.033 0.000 0.659 143 G HN 1.541 nan 8.290 nan 0.000 0.522 144 G N -1.040 107.770 108.800 0.017 0.000 2.757 144 G HA2 0.160 4.122 3.960 0.003 0.000 0.638 144 G HA3 0.160 4.122 3.960 0.003 0.000 0.638 144 G C -0.902 173.918 174.900 -0.133 0.000 1.344 144 G CA 0.210 45.286 45.100 -0.041 0.000 0.855 144 G HN 0.589 nan 8.290 nan 0.000 0.537 145 P HA -0.067 nan 4.420 nan 0.000 0.216 145 P C 1.590 178.848 177.300 -0.070 0.000 1.153 145 P CA 1.896 64.887 63.100 -0.183 0.000 0.858 145 P CB 0.101 31.684 31.700 -0.196 0.000 0.789 146 E N -0.301 119.879 120.200 -0.033 0.000 2.085 146 E HA -0.151 4.201 4.350 0.003 0.000 0.194 146 E C 1.962 178.559 176.600 -0.006 0.000 0.994 146 E CA 1.863 58.260 56.400 -0.005 0.000 0.801 146 E CB -0.968 28.739 29.700 0.011 0.000 0.743 146 E HN 0.052 nan 8.360 nan 0.000 0.453 147 S N 0.063 115.757 115.700 -0.009 0.000 2.368 147 S HA -0.115 4.356 4.470 0.003 0.000 0.224 147 S C 1.745 176.339 174.600 -0.010 0.000 1.029 147 S CA 0.944 59.142 58.200 -0.004 0.000 0.988 147 S CB -0.477 62.724 63.200 0.001 0.000 0.838 147 S HN 0.325 nan 8.310 nan 0.000 0.462 148 L N 2.372 123.574 121.223 -0.034 0.000 2.013 148 L HA -0.125 4.216 4.340 0.003 0.000 0.212 148 L C 2.169 179.031 176.870 -0.013 0.000 1.073 148 L CA 1.957 56.773 54.840 -0.040 0.000 0.753 148 L CB -0.648 41.358 42.059 -0.088 0.000 0.890 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 K N -0.545 119.849 120.400 -0.010 0.000 2.032 149 K HA -0.224 4.098 4.320 0.003 0.000 0.209 149 K C 2.157 178.764 176.600 0.012 0.000 1.048 149 K CA 1.790 58.082 56.287 0.008 0.000 0.927 149 K CB -0.110 32.398 32.500 0.015 0.000 0.712 149 K HN 0.348 nan 8.250 nan 0.000 0.441 150 K N 0.233 120.639 120.400 0.010 0.000 2.063 150 K HA -0.153 4.169 4.320 0.003 0.000 0.208 150 K C 2.002 178.613 176.600 0.019 0.000 1.048 150 K CA 1.401 57.696 56.287 0.012 0.000 0.928 150 K CB -0.044 32.462 32.500 0.011 0.000 0.713 150 K HN 0.206 nan 8.250 nan 0.000 0.442 151 E N 0.993 121.210 120.200 0.029 0.000 2.150 151 E HA -0.112 4.240 4.350 0.003 0.000 0.193 151 E C 2.130 178.770 176.600 0.067 0.000 0.985 151 E CA 0.808 57.239 56.400 0.052 0.000 0.814 151 E CB -0.189 29.552 29.700 0.069 0.000 0.752 151 E HN 0.320 nan 8.360 nan 0.000 0.466 152 L N 0.561 121.821 121.223 0.060 0.000 2.056 152 L HA -0.116 4.226 4.340 0.003 0.000 0.207 152 L C 2.497 179.369 176.870 0.003 0.000 1.078 152 L CA 0.822 55.691 54.840 0.047 0.000 0.749 152 L CB -0.339 41.745 42.059 0.042 0.000 0.901 152 L HN -0.003 nan 8.230 nan 0.000 0.433 153 R N 0.757 121.260 120.500 0.004 0.000 2.105 153 R HA -0.150 4.192 4.340 0.003 0.000 0.239 153 R C 2.128 178.418 176.300 -0.016 0.000 1.135 153 R CA 1.220 57.316 56.100 -0.007 0.000 0.967 153 R CB -0.491 29.808 30.300 -0.002 0.000 0.861 153 R HN 0.429 nan 8.270 nan 0.000 0.442 154 K N 0.691 121.086 120.400 -0.008 0.000 2.148 154 K HA -0.073 4.249 4.320 0.003 0.000 0.204 154 K C 1.957 178.535 176.600 -0.036 0.000 1.050 154 K CA 1.239 57.518 56.287 -0.013 0.000 0.942 154 K CB -0.157 32.344 32.500 0.002 0.000 0.724 154 K HN 0.310 nan 8.250 nan 0.000 0.446 155 I N -3.608 116.927 120.570 -0.058 0.000 3.793 155 I HA 0.272 4.444 4.170 0.003 0.000 0.315 155 I C 0.811 176.861 176.117 -0.111 0.000 1.275 155 I CA 0.380 61.611 61.300 -0.115 0.000 1.214 155 I CB 0.495 38.358 38.000 -0.228 0.000 1.018 155 I HN 0.150 nan 8.210 nan 0.000 0.439 156 G N 1.110 109.865 108.800 -0.075 0.000 2.163 156 G HA2 -0.255 3.707 3.960 0.003 0.000 0.213 156 G HA3 -0.255 3.707 3.960 0.003 0.000 0.213 156 G C -0.188 174.672 174.900 -0.067 0.000 0.991 156 G CA 0.119 45.178 45.100 -0.068 0.000 0.653 156 G HN 0.516 nan 8.290 nan 0.000 0.518 157 D N 0.681 121.043 120.400 -0.063 0.000 2.393 157 D HA 0.483 5.125 4.640 0.003 0.000 0.232 157 D C 0.942 177.225 176.300 -0.028 0.000 1.192 157 D CA -0.333 53.637 54.000 -0.050 0.000 0.882 157 D CB 0.866 41.642 40.800 -0.040 0.000 1.038 157 D HN 0.170 nan 8.370 nan 0.000 0.499 158 E N 2.102 122.284 120.200 -0.030 0.000 2.444 158 E HA 0.110 4.462 4.350 0.003 0.000 0.191 158 E C 0.978 177.571 176.600 -0.011 0.000 1.041 158 E CA 0.065 56.454 56.400 -0.019 0.000 0.883 158 E CB 0.627 30.312 29.700 -0.025 0.000 1.024 158 E HN 0.317 nan 8.360 nan 0.000 0.470 159 V N -1.110 118.801 119.914 -0.005 0.000 2.950 159 V HA 0.059 4.181 4.120 0.003 0.000 0.231 159 V C 0.699 176.820 176.094 0.045 0.000 1.205 159 V CA 0.444 62.748 62.300 0.008 0.000 1.239 159 V CB 0.277 32.097 31.823 -0.005 0.000 1.050 159 V HN 0.039 nan 8.190 nan 0.000 0.498 160 T N 3.042 117.635 114.554 0.065 0.000 2.866 160 T HA -0.018 4.334 4.350 0.003 0.000 0.293 160 T C 0.313 175.104 174.700 0.152 0.000 1.005 160 T CA 0.728 62.913 62.100 0.142 0.000 1.162 160 T CB -0.354 68.562 68.868 0.080 0.000 0.968 160 T HN 0.476 nan 8.240 nan 0.000 0.530 161 N N 4.123 122.971 118.700 0.247 0.000 2.844 161 N HA 0.211 4.952 4.740 0.003 0.000 0.268 161 N C -2.868 172.771 175.510 0.216 0.000 1.574 161 N CA -1.868 51.274 53.050 0.153 0.000 0.838 161 N CB 0.864 39.387 38.487 0.061 0.000 1.177 161 N HN 0.273 nan 8.380 nan 0.000 0.495 162 P HA 0.175 nan 4.420 nan 0.000 0.276 162 P C -0.340 177.018 177.300 0.098 0.000 1.235 162 P CA 0.273 63.535 63.100 0.269 0.000 0.772 162 P CB 1.402 33.166 31.700 0.107 0.000 0.871 163 E N 1.500 121.743 120.200 0.072 0.000 2.500 163 E HA 0.145 4.497 4.350 0.003 0.000 0.217 163 E C 0.404 177.011 176.600 0.012 0.000 0.848 163 E CA -0.024 56.391 56.400 0.025 0.000 1.217 163 E CB 0.661 30.374 29.700 0.022 0.000 1.217 163 E HN 0.390 nan 8.360 nan 0.000 0.573 164 R N -0.157 120.349 120.500 0.010 0.000 2.912 164 R HA 0.491 4.833 4.340 0.003 0.000 0.262 164 R C -0.861 175.408 176.300 -0.051 0.000 1.057 164 R CA -0.728 55.401 56.100 0.050 0.000 0.981 164 R CB 1.423 31.782 30.300 0.098 0.000 1.201 164 R HN -0.164 nan 8.270 nan 0.000 0.484 165 F N 0.517 120.497 119.950 0.049 0.000 2.362 165 F HA 0.218 4.747 4.527 0.004 0.000 0.311 165 F C 1.126 176.955 175.800 0.048 0.000 1.161 165 F CA -0.324 57.701 58.000 0.042 0.000 1.085 165 F CB 0.646 39.661 39.000 0.025 0.000 1.311 165 F HN 0.109 nan 8.300 nan 0.000 0.524 166 E N 2.139 122.487 120.200 0.248 0.000 2.313 166 E HA 0.144 4.496 4.350 0.003 0.000 0.272 166 E C -1.823 174.862 176.600 0.142 0.000 1.038 166 E CA -1.531 54.962 56.400 0.156 0.000 0.863 166 E CB 1.061 30.834 29.700 0.122 0.000 1.060 166 E HN 0.226 nan 8.360 nan 0.000 0.402 167 P HA -0.007 nan 4.420 nan 0.000 0.261 167 P C 0.598 177.946 177.300 0.080 0.000 1.268 167 P CA 0.364 63.515 63.100 0.086 0.000 0.833 167 P CB 0.499 32.242 31.700 0.071 0.000 1.231 168 E N 1.570 121.824 120.200 0.091 0.000 2.118 168 E HA -0.185 4.167 4.350 0.003 0.000 0.195 168 E C 1.983 178.620 176.600 0.062 0.000 0.992 168 E CA 1.166 57.611 56.400 0.075 0.000 0.804 168 E CB -1.458 28.293 29.700 0.085 0.000 0.741 168 E HN 0.319 nan 8.360 nan 0.000 0.458 169 L N 0.680 121.949 121.223 0.077 0.000 2.187 169 L HA -0.069 4.273 4.340 0.003 0.000 0.213 169 L C 1.528 178.402 176.870 0.006 0.000 1.100 169 L CA 1.756 56.624 54.840 0.047 0.000 0.765 169 L CB -0.977 41.153 42.059 0.117 0.000 0.904 169 L HN -0.159 nan 8.230 nan 0.000 0.437 170 N N 0.637 119.359 118.700 0.037 0.000 2.453 170 N HA -0.083 4.659 4.740 0.003 0.000 0.183 170 N C 0.035 175.559 175.510 0.024 0.000 1.041 170 N CA 0.812 53.879 53.050 0.028 0.000 0.900 170 N CB -0.227 38.282 38.487 0.037 0.000 0.961 170 N HN 0.680 nan 8.380 nan 0.000 0.443 171 E N 0.975 121.189 120.200 0.024 0.000 2.063 171 E HA 0.316 4.667 4.350 0.003 0.000 0.265 171 E C -0.810 175.808 176.600 0.030 0.000 0.919 171 E CA -0.255 56.173 56.400 0.046 0.000 0.756 171 E CB 1.722 31.451 29.700 0.047 0.000 1.120 171 E HN -0.177 nan 8.360 nan 0.000 0.414 172 V N 3.451 123.389 119.914 0.040 0.000 2.588 172 V HA 0.258 4.379 4.120 0.003 0.000 0.304 172 V C -0.005 176.092 176.094 0.006 0.000 1.042 172 V CA -1.104 61.186 62.300 -0.016 0.000 0.877 172 V CB 1.937 33.702 31.823 -0.097 0.000 0.996 172 V HN 0.553 nan 8.190 nan 0.000 0.425 173 N N 3.711 122.392 118.700 -0.032 0.000 2.495 173 N HA 0.475 5.216 4.740 0.003 0.000 0.280 173 N C -2.704 172.650 175.510 -0.261 0.000 1.168 173 N CA -1.606 51.387 53.050 -0.094 0.000 0.978 173 N CB 1.054 39.547 38.487 0.011 0.000 1.191 173 N HN 0.338 nan 8.380 nan 0.000 0.497 174 P HA 0.073 nan 4.420 nan 0.000 0.262 174 P C 0.854 178.029 177.300 -0.208 0.000 1.182 174 P CA 0.744 63.630 63.100 -0.357 0.000 0.761 174 P CB 0.297 31.792 31.700 -0.342 0.000 0.795 175 G N 1.818 110.503 108.800 -0.192 0.000 2.268 175 G HA2 -0.231 3.731 3.960 0.003 0.000 0.240 175 G HA3 -0.231 3.731 3.960 0.003 0.000 0.240 175 G C 0.107 174.934 174.900 -0.122 0.000 1.010 175 G CA -0.310 44.706 45.100 -0.140 0.000 0.618 175 G HN 0.558 nan 8.290 nan 0.000 0.516 176 E N 0.727 120.851 120.200 -0.127 0.000 2.383 176 E HA 0.419 4.771 4.350 0.003 0.000 0.264 176 E C 1.540 178.072 176.600 -0.114 0.000 1.050 176 E CA 0.487 56.825 56.400 -0.104 0.000 0.896 176 E CB 0.770 30.413 29.700 -0.094 0.000 0.982 176 E HN 0.413 nan 8.360 nan 0.000 0.424 177 T N -0.797 113.702 114.554 -0.092 0.000 3.022 177 T HA -0.059 4.293 4.350 0.003 0.000 0.250 177 T C 0.663 175.304 174.700 -0.098 0.000 1.060 177 T CA -0.434 61.612 62.100 -0.091 0.000 1.013 177 T CB 0.088 68.919 68.868 -0.061 0.000 0.982 177 T HN 0.524 nan 8.240 nan 0.000 0.508 178 Q N 1.983 121.727 119.800 -0.092 0.000 2.315 178 Q HA 0.060 4.401 4.340 0.003 0.000 0.289 178 Q C -0.659 175.220 176.000 -0.202 0.000 1.044 178 Q CA 0.331 56.076 55.803 -0.097 0.000 0.920 178 Q CB -0.157 28.543 28.738 -0.063 0.000 1.214 178 Q HN 0.324 nan 8.270 nan 0.000 0.392 179 D N 0.950 121.201 120.400 -0.249 0.000 2.811 179 D HA -0.164 4.478 4.640 0.003 0.000 0.231 179 D C -0.441 175.093 176.300 -1.277 0.000 1.157 179 D CA 1.649 55.210 54.000 -0.731 0.000 0.716 179 D CB -1.597 38.895 40.800 -0.514 0.000 1.077 179 D HN 0.858 nan 8.370 nan 0.000 0.428 180 T N -4.156 110.040 114.554 -0.597 0.000 2.942 180 T HA 0.729 5.081 4.350 0.003 0.000 0.289 180 T C -0.023 174.710 174.700 0.055 0.000 1.044 180 T CA -0.390 61.511 62.100 -0.332 0.000 1.023 180 T CB 3.339 72.109 68.868 -0.163 0.000 1.123 180 T HN 0.048 nan 8.240 nan 0.000 0.512 181 S N -0.486 115.318 115.700 0.173 0.000 2.843 181 S HA 0.826 5.298 4.470 0.003 0.000 0.301 181 S C -0.974 173.722 174.600 0.160 0.000 1.206 181 S CA -0.231 58.088 58.200 0.198 0.000 0.875 181 S CB 1.136 64.506 63.200 0.282 0.000 1.248 181 S HN 1.402 nan 8.310 nan 0.000 0.555 182 T N -0.951 113.674 114.554 0.118 0.000 2.930 182 T HA 0.779 5.131 4.350 0.003 0.000 0.290 182 T C 1.198 175.944 174.700 0.076 0.000 1.052 182 T CA -0.081 62.092 62.100 0.123 0.000 1.017 182 T CB 1.085 69.984 68.868 0.052 0.000 1.137 182 T HN 0.916 nan 8.240 nan 0.000 0.511 183 A N 0.833 123.700 122.820 0.077 0.000 1.883 183 A HA -0.077 4.245 4.320 0.003 0.000 0.217 183 A C 2.418 180.000 177.584 -0.003 0.000 1.186 183 A CA 1.813 53.876 52.037 0.042 0.000 0.624 183 A CB -0.919 18.117 19.000 0.061 0.000 0.822 183 A HN 0.923 nan 8.150 nan 0.000 0.444 184 R N -0.607 119.821 120.500 -0.119 0.000 2.083 184 R HA -0.137 4.205 4.340 0.003 0.000 0.237 184 R C 2.343 178.412 176.300 -0.386 0.000 1.137 184 R CA 1.532 57.313 56.100 -0.531 0.000 0.951 184 R CB -0.373 29.614 30.300 -0.521 0.000 0.851 184 R HN 0.479 nan 8.270 nan 0.000 0.434 185 A N 0.748 123.458 122.820 -0.184 0.000 1.897 185 A HA -0.066 4.256 4.320 0.003 0.000 0.215 185 A C 2.195 179.733 177.584 -0.076 0.000 1.181 185 A CA 0.849 52.813 52.037 -0.123 0.000 0.620 185 A CB -0.422 18.545 19.000 -0.056 0.000 0.821 185 A HN 0.302 nan 8.150 nan 0.000 0.443 186 L N -0.699 120.505 121.223 -0.032 0.000 2.046 186 L HA -0.207 4.135 4.340 0.003 0.000 0.208 186 L C 3.114 179.981 176.870 -0.005 0.000 1.077 186 L CA 1.108 55.945 54.840 -0.006 0.000 0.747 186 L CB -0.573 41.497 42.059 0.019 0.000 0.896 186 L HN 0.453 nan 8.230 nan 0.000 0.432 187 A N -0.374 122.442 122.820 -0.007 0.000 1.877 187 A HA -0.193 4.129 4.320 0.003 0.000 0.216 187 A C 2.354 179.940 177.584 0.002 0.000 1.186 187 A CA 2.328 54.392 52.037 0.046 0.000 0.620 187 A CB -0.915 18.210 19.000 0.208 0.000 0.822 187 A HN 0.381 nan 8.150 nan 0.000 0.443 188 T N -0.061 114.439 114.554 -0.090 0.000 2.746 188 T HA -0.092 4.260 4.350 0.003 0.000 0.267 188 T C 2.240 176.885 174.700 -0.091 0.000 1.039 188 T CA 1.679 63.717 62.100 -0.104 0.000 1.142 188 T CB -0.274 68.485 68.868 -0.181 0.000 0.866 188 T HN 0.452 nan 8.240 nan 0.000 0.444 189 S N 1.164 116.820 115.700 -0.074 0.000 2.383 189 S HA 0.015 4.487 4.470 0.003 0.000 0.227 189 S C 1.918 176.536 174.600 0.031 0.000 1.026 189 S CA 0.481 58.637 58.200 -0.072 0.000 0.981 189 S CB -0.422 62.781 63.200 0.004 0.000 0.818 189 S HN 0.255 nan 8.310 nan 0.000 0.472 190 L N 2.140 123.413 121.223 0.083 0.000 2.017 190 L HA -0.115 4.227 4.340 0.003 0.000 0.208 190 L C 2.420 179.347 176.870 0.095 0.000 1.073 190 L CA 1.887 56.809 54.840 0.136 0.000 0.745 190 L CB -0.848 41.259 42.059 0.080 0.000 0.894 190 L HN 0.313 nan 8.230 nan 0.000 0.432 191 Q N -0.818 118.997 119.800 0.025 0.000 2.096 191 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 191 Q C 2.103 178.086 176.000 -0.028 0.000 0.982 191 Q CA 2.007 57.811 55.803 0.001 0.000 0.850 191 Q CB -0.218 28.516 28.738 -0.007 0.000 0.901 191 Q HN 0.667 nan 8.270 nan 0.000 0.422 192 A N -0.045 122.705 122.820 -0.117 0.000 1.908 192 A HA -0.172 4.150 4.320 0.003 0.000 0.218 192 A C 1.666 179.113 177.584 -0.230 0.000 1.181 192 A CA 1.443 53.333 52.037 -0.245 0.000 0.627 192 A CB -0.773 17.956 19.000 -0.451 0.000 0.818 192 A HN 0.465 nan 8.150 nan 0.000 0.445 193 F N -0.492 119.463 119.950 0.009 0.000 2.270 193 F HA 0.166 4.694 4.527 0.001 0.000 0.295 193 F C 2.693 178.515 175.800 0.037 0.000 1.087 193 F CA 0.771 58.784 58.000 0.021 0.000 1.365 193 F CB -0.478 38.535 39.000 0.022 0.000 1.056 193 F HN 0.239 nan 8.300 nan 0.000 0.506 194 A N -0.791 122.165 122.820 0.226 0.000 2.030 194 A HA 0.165 4.487 4.320 0.003 0.000 0.215 194 A C 1.902 179.570 177.584 0.141 0.000 1.164 194 A CA 0.992 53.136 52.037 0.179 0.000 0.697 194 A CB -0.426 18.677 19.000 0.170 0.000 0.827 194 A HN 0.380 nan 8.150 nan 0.000 0.457 195 L N -1.509 119.770 121.223 0.093 0.000 2.803 195 L HA 0.265 4.606 4.340 0.003 0.000 0.246 195 L C 0.536 177.431 176.870 0.043 0.000 1.100 195 L CA 0.011 54.894 54.840 0.072 0.000 0.919 195 L CB 0.278 42.360 42.059 0.038 0.000 1.285 195 L HN 0.266 nan 8.230 nan 0.000 0.522 196 E N 0.332 120.545 120.200 0.021 0.000 2.390 196 E HA 0.084 4.435 4.350 0.003 0.000 0.249 196 E C -0.359 176.244 176.600 0.004 0.000 0.981 196 E CA -0.390 56.009 56.400 -0.003 0.000 0.860 196 E CB 0.841 30.517 29.700 -0.040 0.000 1.278 196 E HN 0.033 nan 8.360 nan 0.000 0.416 197 D N 0.128 120.523 120.400 -0.008 0.000 2.324 197 D HA -0.042 4.600 4.640 0.003 0.000 0.235 197 D C 0.751 177.053 176.300 0.003 0.000 1.095 197 D CA 0.235 54.236 54.000 0.003 0.000 0.871 197 D CB 0.054 40.853 40.800 -0.001 0.000 0.906 197 D HN 0.062 nan 8.370 nan 0.000 0.522 198 K N -0.252 120.138 120.400 -0.016 0.000 2.209 198 K HA 0.152 4.474 4.320 0.003 0.000 0.204 198 K C 0.517 177.172 176.600 0.092 0.000 1.048 198 K CA 0.655 56.936 56.287 -0.011 0.000 0.940 198 K CB 0.095 32.498 32.500 -0.162 0.000 0.729 198 K HN 0.289 nan 8.250 nan 0.000 0.451 199 L N 0.915 122.202 121.223 0.107 0.000 2.370 199 L HA 0.416 4.758 4.340 0.003 0.000 0.266 199 L C -2.433 174.477 176.870 0.067 0.000 1.002 199 L CA -2.622 52.287 54.840 0.115 0.000 0.818 199 L CB 2.257 44.412 42.059 0.159 0.000 1.325 199 L HN -0.131 nan 8.230 nan 0.000 0.418 200 P HA 0.086 nan 4.420 nan 0.000 0.274 200 P C 0.482 177.797 177.300 0.025 0.000 1.246 200 P CA -0.417 62.701 63.100 0.030 0.000 0.795 200 P CB 0.970 32.683 31.700 0.022 0.000 1.006 201 S N 0.105 115.814 115.700 0.015 0.000 2.374 201 S HA -0.242 4.230 4.470 0.003 0.000 0.227 201 S C 1.733 176.328 174.600 -0.009 0.000 1.037 201 S CA 1.294 59.498 58.200 0.008 0.000 1.024 201 S CB -1.066 62.134 63.200 0.001 0.000 0.861 201 S HN 0.560 nan 8.310 nan 0.000 0.456 202 E N 1.804 121.993 120.200 -0.018 0.000 2.110 202 E HA -0.131 4.221 4.350 0.003 0.000 0.193 202 E C 1.909 178.476 176.600 -0.055 0.000 0.988 202 E CA 1.140 57.516 56.400 -0.041 0.000 0.804 202 E CB -0.165 29.512 29.700 -0.038 0.000 0.745 202 E HN 0.681 nan 8.360 nan 0.000 0.458 203 K N -0.111 120.275 120.400 -0.024 0.000 2.103 203 K HA -0.012 4.309 4.320 0.003 0.000 0.204 203 K C 2.408 179.006 176.600 -0.004 0.000 1.052 203 K CA 0.647 56.923 56.287 -0.017 0.000 0.945 203 K CB -0.009 32.506 32.500 0.024 0.000 0.722 203 K HN 0.020 nan 8.250 nan 0.000 0.443 204 R N 1.237 121.752 120.500 0.025 0.000 2.091 204 R HA -0.165 4.177 4.340 0.003 0.000 0.238 204 R C 2.114 178.421 176.300 0.012 0.000 1.136 204 R CA 1.615 57.747 56.100 0.052 0.000 0.959 204 R CB -0.236 30.105 30.300 0.069 0.000 0.856 204 R HN 0.312 nan 8.270 nan 0.000 0.437 205 E N 0.713 120.891 120.200 -0.037 0.000 2.085 205 E HA -0.181 4.170 4.350 0.003 0.000 0.194 205 E C 2.108 178.603 176.600 -0.175 0.000 0.994 205 E CA 0.935 57.282 56.400 -0.089 0.000 0.801 205 E CB -0.098 29.541 29.700 -0.102 0.000 0.743 205 E HN 0.288 nan 8.360 nan 0.000 0.453 206 L N 0.423 121.497 121.223 -0.248 0.000 2.017 206 L HA -0.205 4.137 4.340 0.003 0.000 0.208 206 L C 2.536 179.096 176.870 -0.518 0.000 1.073 206 L CA 0.645 55.161 54.840 -0.541 0.000 0.745 206 L CB -0.281 41.424 42.059 -0.590 0.000 0.894 206 L HN 0.225 nan 8.230 nan 0.000 0.432 207 L N 0.104 121.248 121.223 -0.132 0.000 2.012 207 L HA -0.234 4.108 4.340 0.003 0.000 0.210 207 L C 2.299 179.253 176.870 0.140 0.000 1.073 207 L CA 1.811 56.739 54.840 0.148 0.000 0.748 207 L CB -0.392 41.761 42.059 0.156 0.000 0.891 207 L HN 0.103 nan 8.230 nan 0.000 0.431 208 I N -0.266 120.351 120.570 0.078 0.000 2.208 208 I HA -0.314 3.858 4.170 0.003 0.000 0.245 208 I C 2.234 178.383 176.117 0.054 0.000 1.097 208 I CA 1.829 63.200 61.300 0.118 0.000 1.363 208 I CB -0.482 37.590 38.000 0.120 0.000 1.051 208 I HN 0.426 nan 8.210 nan 0.000 0.413 209 D N 0.155 120.513 120.400 -0.069 0.000 2.117 209 D HA -0.235 4.407 4.640 0.003 0.000 0.197 209 D C 2.084 178.392 176.300 0.013 0.000 0.987 209 D CA 1.340 55.279 54.000 -0.102 0.000 0.829 209 D CB -0.044 40.614 40.800 -0.236 0.000 0.961 209 D HN 0.239 nan 8.370 nan 0.000 0.460 210 W N 0.470 121.776 121.300 0.010 0.000 2.355 210 W HA -0.064 4.597 4.660 0.002 0.000 0.309 210 W C 2.326 178.850 176.519 0.008 0.000 1.206 210 W CA 0.636 57.985 57.345 0.007 0.000 1.284 210 W CB -0.960 28.503 29.460 0.004 0.000 1.145 210 W HN 0.203 nan 8.180 nan 0.000 0.502 211 M N -0.077 119.684 119.600 0.269 0.000 2.175 211 M HA -0.168 4.314 4.480 0.003 0.000 0.264 211 M C 1.962 178.345 176.300 0.138 0.000 1.063 211 M CA 1.460 56.865 55.300 0.174 0.000 1.119 211 M CB -0.581 32.121 32.600 0.170 0.000 1.377 211 M HN -0.138 nan 8.290 nan 0.000 0.415 212 K N 0.214 120.694 120.400 0.133 0.000 2.147 212 K HA -0.113 4.209 4.320 0.003 0.000 0.205 212 K C 1.412 178.056 176.600 0.073 0.000 1.049 212 K CA 1.052 57.400 56.287 0.102 0.000 0.936 212 K CB -0.051 32.478 32.500 0.048 0.000 0.722 212 K HN 0.357 nan 8.250 nan 0.000 0.446 213 R N 1.050 121.597 120.500 0.077 0.000 2.426 213 R HA 0.069 4.410 4.340 0.003 0.000 0.263 213 R C 0.028 176.337 176.300 0.015 0.000 0.961 213 R CA -0.373 55.758 56.100 0.053 0.000 1.086 213 R CB -0.153 30.192 30.300 0.075 0.000 1.186 213 R HN 0.096 nan 8.270 nan 0.000 0.537 214 N N 1.419 120.128 118.700 0.015 0.000 2.407 214 N HA -0.093 4.649 4.740 0.003 0.000 0.250 214 N C 1.122 176.576 175.510 -0.094 0.000 1.236 214 N CA 0.690 53.714 53.050 -0.044 0.000 0.879 214 N CB 1.110 39.591 38.487 -0.009 0.000 1.088 214 N HN 0.106 nan 8.380 nan 0.000 0.450 215 T N -1.827 112.605 114.554 -0.203 0.000 3.044 215 T HA -0.018 4.334 4.350 0.003 0.000 0.250 215 T C 1.307 175.951 174.700 -0.093 0.000 1.081 215 T CA 0.910 62.893 62.100 -0.196 0.000 1.040 215 T CB -0.473 68.145 68.868 -0.417 0.000 0.962 215 T HN 0.571 nan 8.240 nan 0.000 0.506 216 T N -2.131 112.381 114.554 -0.069 0.000 3.069 216 T HA 0.390 4.742 4.350 0.003 0.000 0.252 216 T C 1.609 176.305 174.700 -0.006 0.000 1.053 216 T CA 0.282 62.374 62.100 -0.014 0.000 0.964 216 T CB 0.061 68.928 68.868 -0.002 0.000 1.005 216 T HN 0.387 nan 8.240 nan 0.000 0.532 217 G N 0.502 109.296 108.800 -0.011 0.000 3.774 217 G HA2 0.236 4.198 3.960 0.003 0.000 0.287 217 G HA3 0.236 4.198 3.960 0.003 0.000 0.287 217 G C 0.476 175.377 174.900 0.002 0.000 1.030 217 G CA -0.298 44.798 45.100 -0.007 0.000 0.824 217 G HN 0.262 nan 8.290 nan 0.000 0.518 218 D N 1.427 121.833 120.400 0.009 0.000 2.218 218 D HA -0.048 4.593 4.640 0.003 0.000 0.204 218 D C 2.365 178.673 176.300 0.013 0.000 0.976 218 D CA 1.176 55.185 54.000 0.015 0.000 0.853 218 D CB 0.195 41.007 40.800 0.020 0.000 0.939 218 D HN 0.365 nan 8.370 nan 0.000 0.481 219 A N -0.717 122.111 122.820 0.013 0.000 2.345 219 A HA 0.284 4.605 4.320 0.003 0.000 0.225 219 A C 1.276 178.856 177.584 -0.007 0.000 1.243 219 A CA -0.051 51.993 52.037 0.013 0.000 0.875 219 A CB 0.101 19.120 19.000 0.032 0.000 0.929 219 A HN 0.089 nan 8.150 nan 0.000 0.502 220 L N -1.843 119.370 121.223 -0.018 0.000 2.666 220 L HA 0.393 4.735 4.340 0.003 0.000 0.213 220 L C 1.752 178.597 176.870 -0.041 0.000 1.734 220 L CA -0.546 54.269 54.840 -0.042 0.000 2.979 220 L CB -0.548 41.479 42.059 -0.054 0.000 2.784 220 L HN 0.125 nan 8.230 nan 0.000 0.797 221 I N 0.142 120.689 120.570 -0.037 0.000 2.194 221 I HA -0.298 3.874 4.170 0.003 0.000 0.246 221 I C 2.750 178.858 176.117 -0.016 0.000 1.093 221 I CA 1.499 62.782 61.300 -0.029 0.000 1.355 221 I CB -0.344 37.648 38.000 -0.014 0.000 1.046 221 I HN 0.388 nan 8.210 nan 0.000 0.413 222 R N 0.615 121.117 120.500 0.004 0.000 2.127 222 R HA -0.154 4.188 4.340 0.003 0.000 0.238 222 R C 2.180 178.478 176.300 -0.004 0.000 1.134 222 R CA 1.510 57.622 56.100 0.019 0.000 0.975 222 R CB -0.427 29.890 30.300 0.029 0.000 0.865 222 R HN 0.387 nan 8.270 nan 0.000 0.447 223 A N 0.030 122.840 122.820 -0.017 0.000 2.208 223 A HA 0.093 4.414 4.320 0.003 0.000 0.209 223 A C 1.741 179.295 177.584 -0.050 0.000 1.161 223 A CA 0.996 53.018 52.037 -0.024 0.000 0.782 223 A CB 0.098 19.089 19.000 -0.014 0.000 0.816 223 A HN 0.418 nan 8.150 nan 0.000 0.477 224 G N -0.477 108.281 108.800 -0.071 0.000 3.192 224 G HA2 0.398 4.360 3.960 0.003 0.000 0.239 224 G HA3 0.398 4.360 3.960 0.003 0.000 0.239 224 G C 0.381 175.170 174.900 -0.184 0.000 1.084 224 G CA 0.708 45.744 45.100 -0.106 0.000 0.784 224 G HN 0.718 nan 8.290 nan 0.000 0.540 225 V N -1.894 117.900 119.914 -0.201 0.000 2.713 225 V HA 0.741 4.863 4.120 0.003 0.000 0.307 225 V C -2.485 173.377 176.094 -0.388 0.000 1.052 225 V CA -2.670 59.393 62.300 -0.395 0.000 0.967 225 V CB 1.588 33.249 31.823 -0.269 0.000 1.019 225 V HN -0.093 nan 8.190 nan 0.000 0.459 226 P HA 0.207 nan 4.420 nan 0.000 0.272 226 P C -0.193 177.059 177.300 -0.079 0.000 1.240 226 P CA -0.321 62.566 63.100 -0.355 0.000 0.791 226 P CB 0.274 31.730 31.700 -0.407 0.000 0.978 227 E N 0.290 120.510 120.200 0.033 0.000 2.442 227 E HA 0.152 4.504 4.350 0.003 0.000 0.262 227 E C 1.166 177.911 176.600 0.241 0.000 1.004 227 E CA 1.320 57.786 56.400 0.111 0.000 0.928 227 E CB -0.141 29.604 29.700 0.075 0.000 0.937 227 E HN 0.818 nan 8.360 nan 0.000 0.446 228 G N 2.583 111.514 108.800 0.219 0.000 2.199 228 G HA2 -0.251 3.711 3.960 0.003 0.000 0.254 228 G HA3 -0.251 3.711 3.960 0.003 0.000 0.254 228 G C -0.446 174.615 174.900 0.268 0.000 0.982 228 G CA -0.086 45.141 45.100 0.211 0.000 0.632 228 G HN 0.469 nan 8.290 nan 0.000 0.529 229 W N 2.148 123.482 121.300 0.057 0.000 2.287 229 W HA 0.639 5.301 4.660 0.004 0.000 0.313 229 W C 0.639 177.225 176.519 0.111 0.000 1.267 229 W CA -0.643 56.756 57.345 0.090 0.000 1.201 229 W CB 0.543 30.046 29.460 0.072 0.000 1.196 229 W HN 0.144 nan 8.180 nan 0.000 0.536 230 E N 1.557 121.954 120.200 0.328 0.000 2.231 230 E HA 0.483 4.835 4.350 0.003 0.000 0.277 230 E C -1.005 175.856 176.600 0.436 0.000 0.999 230 E CA -0.747 55.830 56.400 0.295 0.000 0.827 230 E CB 1.903 31.697 29.700 0.158 0.000 1.101 230 E HN 0.067 nan 8.360 nan 0.000 0.393 231 V N 1.604 121.714 119.914 0.326 0.000 2.638 231 V HA 0.545 4.667 4.120 0.003 0.000 0.306 231 V C -0.697 175.561 176.094 0.273 0.000 1.052 231 V CA -0.784 61.692 62.300 0.293 0.000 0.885 231 V CB 1.749 33.682 31.823 0.184 0.000 0.999 231 V HN 0.758 nan 8.190 nan 0.000 0.424 232 A N 4.215 127.218 122.820 0.305 0.000 2.293 232 A HA 0.780 5.102 4.320 0.003 0.000 0.312 232 A C -0.612 177.058 177.584 0.144 0.000 1.309 232 A CA -0.496 51.687 52.037 0.244 0.000 0.839 232 A CB 0.419 19.636 19.000 0.362 0.000 1.155 232 A HN 0.865 nan 8.150 nan 0.000 0.501 233 D N 1.545 122.005 120.400 0.099 0.000 2.523 233 D HA 0.649 5.290 4.640 0.003 0.000 0.236 233 D C -0.942 175.380 176.300 0.037 0.000 1.094 233 D CA -0.643 53.391 54.000 0.056 0.000 0.942 233 D CB 1.998 42.819 40.800 0.035 0.000 1.447 233 D HN 0.193 nan 8.370 nan 0.000 0.479 234 K N 0.357 120.765 120.400 0.014 0.000 2.471 234 K HA 0.395 4.717 4.320 0.003 0.000 0.252 234 K C -0.762 175.823 176.600 -0.025 0.000 0.938 234 K CA -0.419 55.865 56.287 -0.006 0.000 0.796 234 K CB 1.570 34.065 32.500 -0.009 0.000 1.161 234 K HN 0.591 nan 8.250 nan 0.000 0.425 235 T N -0.101 114.432 114.554 -0.036 0.000 2.881 235 T HA 0.851 5.203 4.350 0.003 0.000 0.278 235 T C 0.323 174.984 174.700 -0.065 0.000 0.982 235 T CA -0.596 61.467 62.100 -0.062 0.000 0.989 235 T CB 1.552 70.380 68.868 -0.067 0.000 1.058 235 T HN 0.602 nan 8.240 nan 0.000 0.529 236 G N -0.982 107.760 108.800 -0.097 0.000 2.704 236 G HA2 0.722 4.684 3.960 0.003 0.000 0.293 236 G HA3 0.722 4.684 3.960 0.003 0.000 0.293 236 G C -1.670 173.133 174.900 -0.161 0.000 1.421 236 G CA -0.664 44.385 45.100 -0.085 0.000 0.870 236 G HN 1.108 nan 8.290 nan 0.000 0.492 237 A N -0.426 122.315 122.820 -0.133 0.000 2.455 237 A HA 1.000 5.322 4.320 0.003 0.000 0.300 237 A C 0.018 177.583 177.584 -0.032 0.000 1.040 237 A CA 0.053 51.992 52.037 -0.163 0.000 0.697 237 A CB 1.886 20.785 19.000 -0.168 0.000 1.265 237 A HN 2.054 nan 8.150 nan 0.000 0.407 241 Y N 0.247 120.577 120.300 0.051 0.000 3.589 241 Y HA -0.120 4.432 4.550 0.003 0.000 0.218 241 Y C 1.569 177.525 175.900 0.093 0.000 1.234 241 Y CA 1.765 59.900 58.100 0.059 0.000 1.576 241 Y CB -1.705 36.779 38.460 0.040 0.000 1.487 241 Y HN 2.304 nan 8.280 nan 0.000 0.616 242 G N -0.047 108.864 108.800 0.185 0.000 2.283 242 G HA2 -0.327 3.635 3.960 0.003 0.000 0.280 242 G HA3 -0.327 3.635 3.960 0.003 0.000 0.280 242 G C 0.224 175.261 174.900 0.228 0.000 1.029 242 G CA 0.462 45.704 45.100 0.236 0.000 0.840 242 G HN 0.570 nan 8.290 nan 0.000 0.505 243 T N -0.040 114.621 114.554 0.178 0.000 2.853 243 T HA 0.429 4.780 4.350 0.003 0.000 0.298 243 T C 0.534 175.195 174.700 -0.064 0.000 0.978 243 T CA 0.476 62.638 62.100 0.103 0.000 1.152 243 T CB 1.067 70.005 68.868 0.118 0.000 0.914 243 T HN 0.578 nan 8.240 nan 0.000 0.539 244 R N 3.333 123.746 120.500 -0.145 0.000 2.518 244 R HA 0.393 4.734 4.340 0.003 0.000 0.296 244 R C -1.380 174.768 176.300 -0.254 0.000 1.080 244 R CA -0.598 55.290 56.100 -0.354 0.000 0.922 244 R CB 0.382 30.389 30.300 -0.489 0.000 1.184 244 R HN 0.498 nan 8.270 nan 0.000 0.445 245 N N 1.858 120.423 118.700 -0.226 0.000 2.265 245 N HA 0.426 5.168 4.740 0.003 0.000 0.300 245 N C -1.654 173.770 175.510 -0.144 0.000 1.148 245 N CA -0.677 52.267 53.050 -0.176 0.000 0.772 245 N CB 2.073 40.490 38.487 -0.117 0.000 1.434 245 N HN 0.504 nan 8.380 nan 0.000 0.481 246 D N 0.515 120.843 120.400 -0.120 0.000 2.990 246 D HA 0.460 5.102 4.640 0.003 0.000 0.227 246 D C -1.028 175.237 176.300 -0.058 0.000 1.249 246 D CA -0.475 53.477 54.000 -0.080 0.000 0.891 246 D CB 1.380 42.134 40.800 -0.078 0.000 1.647 246 D HN 0.503 nan 8.370 nan 0.000 0.530 247 I N -0.071 120.479 120.570 -0.033 0.000 2.569 247 I HA 1.003 5.175 4.170 0.003 0.000 0.296 247 I C -0.959 175.159 176.117 0.002 0.000 1.028 247 I CA -0.852 60.440 61.300 -0.014 0.000 1.082 247 I CB 2.095 40.092 38.000 -0.005 0.000 1.264 247 I HN 0.417 nan 8.210 nan 0.000 0.429 248 A N 5.737 128.559 122.820 0.003 0.000 2.612 248 A HA 0.769 5.091 4.320 0.003 0.000 0.293 248 A C -1.337 176.223 177.584 -0.039 0.000 1.075 248 A CA -0.601 51.440 52.037 0.006 0.000 0.680 248 A CB 1.669 20.679 19.000 0.017 0.000 1.279 248 A HN 0.580 nan 8.150 nan 0.000 0.411 249 I N 2.243 122.765 120.570 -0.081 0.000 2.359 249 I HA 0.507 4.679 4.170 0.003 0.000 0.294 249 I C -0.036 175.855 176.117 -0.376 0.000 0.987 249 I CA -0.400 60.704 61.300 -0.327 0.000 1.225 249 I CB 0.899 38.593 38.000 -0.510 0.000 1.366 249 I HN 0.692 nan 8.210 nan 0.000 0.466 250 I N 1.962 122.280 120.570 -0.420 0.000 2.545 250 I HA 0.563 4.735 4.170 0.003 0.000 0.292 250 I C -1.530 174.411 176.117 -0.294 0.000 1.040 250 I CA -0.657 60.573 61.300 -0.117 0.000 1.068 250 I CB 2.755 40.869 38.000 0.190 0.000 1.251 250 I HN 0.435 nan 8.210 nan 0.000 0.424 251 W N 5.569 126.855 121.300 -0.023 0.000 2.471 251 W HA 0.433 5.092 4.660 -0.002 0.000 0.318 251 W C -2.630 173.572 176.519 -0.528 0.000 1.034 251 W CA -1.602 55.619 57.345 -0.208 0.000 1.224 251 W CB 2.044 31.422 29.460 -0.137 0.000 1.335 251 W HN 0.292 nan 8.180 nan 0.000 0.452 255 K N 0.839 121.157 120.400 -0.137 0.000 2.259 255 K HA 0.650 4.971 4.320 0.003 0.000 0.252 255 K C 0.282 176.825 176.600 -0.094 0.000 0.936 255 K CA -0.133 56.103 56.287 -0.086 0.000 0.810 255 K CB 2.262 34.729 32.500 -0.055 0.000 1.143 255 K HN 0.286 nan 8.250 nan 0.000 0.427 256 G N 1.758 110.529 108.800 -0.049 0.000 2.698 256 G HA2 -0.178 3.784 3.960 0.003 0.000 0.225 256 G HA3 -0.178 3.784 3.960 0.003 0.000 0.225 256 G C -1.326 173.566 174.900 -0.014 0.000 1.345 256 G CA -0.563 44.516 45.100 -0.035 0.000 0.871 256 G HN 0.726 nan 8.290 nan 0.000 0.540 257 D N 2.282 122.668 120.400 -0.023 0.000 2.382 257 D HA 0.456 5.097 4.640 0.003 0.000 0.240 257 D C -1.301 174.935 176.300 -0.107 0.000 1.146 257 D CA -0.162 53.827 54.000 -0.019 0.000 0.897 257 D CB 0.622 41.406 40.800 -0.027 0.000 1.197 257 D HN 0.375 nan 8.370 nan 0.000 0.432 258 P HA 0.069 nan 4.420 nan 0.000 0.272 258 P C -0.602 176.494 177.300 -0.339 0.000 1.230 258 P CA -0.360 62.421 63.100 -0.532 0.000 0.788 258 P CB 0.735 31.893 31.700 -0.903 0.000 0.949 259 V N 2.621 122.332 119.914 -0.338 0.000 2.435 259 V HA 0.232 4.354 4.120 0.003 0.000 0.290 259 V C 0.396 176.374 176.094 -0.194 0.000 1.030 259 V CA -0.787 61.408 62.300 -0.175 0.000 0.881 259 V CB 1.934 33.734 31.823 -0.039 0.000 0.983 259 V HN 0.379 nan 8.190 nan 0.000 0.445 260 V N 7.208 127.051 119.914 -0.118 0.000 2.427 260 V HA 0.750 4.872 4.120 0.003 0.000 0.286 260 V C -0.881 175.207 176.094 -0.010 0.000 1.034 260 V CA -0.354 61.907 62.300 -0.066 0.000 0.893 260 V CB 1.496 33.314 31.823 -0.010 0.000 0.982 260 V HN 0.736 nan 8.190 nan 0.000 0.452 261 L N 6.612 127.836 121.223 0.002 0.000 2.464 261 L HA 0.939 5.281 4.340 0.003 0.000 0.266 261 L C -0.531 176.354 176.870 0.026 0.000 0.965 261 L CA -0.120 54.726 54.840 0.010 0.000 0.833 261 L CB 1.836 43.886 42.059 -0.016 0.000 1.296 261 L HN 0.843 nan 8.230 nan 0.000 0.405 262 A N 4.618 127.467 122.820 0.047 0.000 2.330 262 A HA 0.813 5.135 4.320 0.003 0.000 0.313 262 A C -1.485 176.068 177.584 -0.051 0.000 1.124 262 A CA -0.519 51.522 52.037 0.007 0.000 0.774 262 A CB 1.565 20.586 19.000 0.036 0.000 1.198 262 A HN 0.559 nan 8.150 nan 0.000 0.465 263 V N 4.519 124.372 119.914 -0.102 0.000 2.376 263 V HA 0.415 4.537 4.120 0.003 0.000 0.287 263 V C -0.344 175.606 176.094 -0.240 0.000 1.015 263 V CA -0.161 62.040 62.300 -0.165 0.000 0.834 263 V CB 0.779 32.521 31.823 -0.135 0.000 1.001 263 V HN 0.786 nan 8.190 nan 0.000 0.428 264 L N 4.063 125.051 121.223 -0.393 0.000 2.330 264 L HA 0.947 5.288 4.340 0.003 0.000 0.271 264 L C 0.058 176.461 176.870 -0.778 0.000 1.013 264 L CA -0.397 54.061 54.840 -0.636 0.000 0.816 264 L CB 2.291 43.765 42.059 -0.975 0.000 1.287 264 L HN 0.755 nan 8.230 nan 0.000 0.435 265 S N 0.200 115.549 115.700 -0.585 0.000 2.547 265 S HA 0.852 5.324 4.470 0.003 0.000 0.270 265 S C -0.900 173.791 174.600 0.152 0.000 1.150 265 S CA -0.518 57.565 58.200 -0.195 0.000 0.850 265 S CB 2.043 65.186 63.200 -0.094 0.000 1.118 265 S HN 0.804 nan 8.310 nan 0.000 0.461 266 S N 1.076 116.994 115.700 0.364 0.000 2.656 266 S HA 0.852 5.323 4.470 0.003 0.000 0.273 266 S C -1.106 173.640 174.600 0.243 0.000 1.168 266 S CA -1.173 57.212 58.200 0.308 0.000 0.817 266 S CB 1.555 64.948 63.200 0.322 0.000 1.146 266 S HN 1.006 nan 8.310 nan 0.000 0.475 267 R N -0.458 120.181 120.500 0.231 0.000 2.905 267 R HA 0.497 4.839 4.340 0.003 0.000 0.260 267 R C -0.426 176.015 176.300 0.235 0.000 1.086 267 R CA -0.881 55.343 56.100 0.206 0.000 0.978 267 R CB 0.539 30.952 30.300 0.188 0.000 1.215 267 R HN 0.555 nan 8.270 nan 0.000 0.480 268 D N 1.007 121.521 120.400 0.190 0.000 2.149 268 D HA -0.029 4.613 4.640 0.003 0.000 0.201 268 D C -0.176 176.300 176.300 0.294 0.000 0.972 268 D CA 1.547 55.664 54.000 0.195 0.000 0.835 268 D CB 0.318 41.190 40.800 0.120 0.000 0.966 268 D HN 0.125 nan 8.370 nan 0.000 0.476 269 K N 0.912 121.419 120.400 0.178 0.000 2.159 269 K HA 0.182 4.504 4.320 0.003 0.000 0.266 269 K C 0.935 177.360 176.600 -0.291 0.000 0.975 269 K CA -0.428 55.871 56.287 0.020 0.000 0.865 269 K CB 2.392 34.888 32.500 -0.007 0.000 1.087 269 K HN -0.191 nan 8.250 nan 0.000 0.446 270 K N 1.672 121.641 120.400 -0.719 0.000 2.074 270 K HA -0.197 4.125 4.320 0.003 0.000 0.209 270 K C 0.807 177.094 176.600 -0.521 0.000 1.048 270 K CA 2.277 57.819 56.287 -1.241 0.000 0.926 270 K CB 0.145 32.155 32.500 -0.816 0.000 0.713 270 K HN 0.650 nan 8.250 nan 0.000 0.444 271 D N -0.347 119.889 120.400 -0.273 0.000 2.358 271 D HA 0.085 4.727 4.640 0.003 0.000 0.224 271 D C -0.168 176.085 176.300 -0.079 0.000 1.123 271 D CA -0.206 53.711 54.000 -0.139 0.000 0.833 271 D CB -0.036 40.705 40.800 -0.099 0.000 0.946 271 D HN 0.200 nan 8.370 nan 0.000 0.505 272 A N 0.805 123.586 122.820 -0.065 0.000 2.531 272 A HA 0.164 4.486 4.320 0.003 0.000 0.236 272 A C 0.498 178.092 177.584 0.016 0.000 1.062 272 A CA -0.043 51.994 52.037 0.001 0.000 0.760 272 A CB 0.280 19.312 19.000 0.054 0.000 0.995 272 A HN 0.163 nan 8.150 nan 0.000 0.501 273 K N 0.814 121.208 120.400 -0.011 0.000 2.144 273 K HA 0.438 4.760 4.320 0.003 0.000 0.270 273 K C -0.711 175.880 176.600 -0.015 0.000 1.005 273 K CA -0.151 56.082 56.287 -0.089 0.000 0.932 273 K CB 0.950 33.370 32.500 -0.134 0.000 1.021 273 K HN 0.722 nan 8.250 nan 0.000 0.462 274 Y N -1.361 118.964 120.300 0.042 0.000 2.519 274 Y HA 0.487 5.039 4.550 0.004 0.000 0.324 274 Y C -0.383 175.551 175.900 0.056 0.000 1.214 274 Y CA -1.431 56.699 58.100 0.049 0.000 1.260 274 Y CB 0.840 39.315 38.460 0.024 0.000 1.311 274 Y HN 0.371 nan 8.280 nan 0.000 0.505 275 D N 0.744 121.323 120.400 0.298 0.000 2.549 275 D HA 0.187 4.829 4.640 0.003 0.000 0.251 275 D C -0.148 176.244 176.300 0.153 0.000 1.153 275 D CA -0.378 53.756 54.000 0.223 0.000 0.861 275 D CB 1.250 42.243 40.800 0.321 0.000 1.207 275 D HN 0.678 nan 8.370 nan 0.000 0.543 276 D N 2.720 123.231 120.400 0.184 0.000 2.190 276 D HA -0.169 4.473 4.640 0.003 0.000 0.200 276 D C 1.466 177.728 176.300 -0.063 0.000 0.992 276 D CA 0.992 55.031 54.000 0.065 0.000 0.854 276 D CB 0.359 41.212 40.800 0.088 0.000 0.936 276 D HN 0.519 nan 8.370 nan 0.000 0.462 277 K N 0.139 120.512 120.400 -0.045 0.000 2.218 277 K HA -0.159 4.162 4.320 0.003 0.000 0.205 277 K C 2.036 178.386 176.600 -0.416 0.000 1.046 277 K CA 0.308 56.542 56.287 -0.087 0.000 0.933 277 K CB -0.173 32.422 32.500 0.159 0.000 0.728 277 K HN 0.088 nan 8.250 nan 0.000 0.454 278 L N 1.425 122.107 121.223 -0.901 0.000 2.042 278 L HA -0.205 4.137 4.340 0.003 0.000 0.210 278 L C 1.862 178.471 176.870 -0.434 0.000 1.076 278 L CA 1.694 55.875 54.840 -1.098 0.000 0.749 278 L CB -0.295 41.193 42.059 -0.953 0.000 0.893 278 L HN 0.083 nan 8.230 nan 0.000 0.432 279 I N -0.076 120.322 120.570 -0.287 0.000 2.286 279 I HA -0.149 4.023 4.170 0.003 0.000 0.245 279 I C 2.718 178.760 176.117 -0.125 0.000 1.104 279 I CA 1.290 62.484 61.300 -0.175 0.000 1.397 279 I CB -2.103 35.808 38.000 -0.149 0.000 1.072 279 I HN 0.340 nan 8.210 nan 0.000 0.417 280 A N 0.828 123.578 122.820 -0.116 0.000 1.883 280 A HA -0.197 4.125 4.320 0.003 0.000 0.217 280 A C 2.209 179.751 177.584 -0.071 0.000 1.186 280 A CA 1.596 53.586 52.037 -0.078 0.000 0.624 280 A CB -0.478 18.490 19.000 -0.053 0.000 0.822 280 A HN 0.365 nan 8.150 nan 0.000 0.444 281 E N -0.178 119.976 120.200 -0.077 0.000 2.072 281 E HA -0.083 4.268 4.350 0.003 0.000 0.191 281 E C 2.369 178.956 176.600 -0.022 0.000 0.985 281 E CA 1.177 57.556 56.400 -0.035 0.000 0.801 281 E CB -0.702 29.012 29.700 0.023 0.000 0.750 281 E HN 0.570 nan 8.360 nan 0.000 0.452 282 A N 0.907 123.721 122.820 -0.011 0.000 1.908 282 A HA -0.179 4.143 4.320 0.003 0.000 0.218 282 A C 2.457 180.106 177.584 0.109 0.000 1.181 282 A CA 2.172 54.279 52.037 0.118 0.000 0.627 282 A CB -0.967 18.069 19.000 0.058 0.000 0.818 282 A HN 0.249 nan 8.150 nan 0.000 0.445 283 T N 0.049 114.605 114.554 0.003 0.000 2.746 283 T HA -0.144 4.208 4.350 0.003 0.000 0.267 283 T C 1.885 176.545 174.700 -0.066 0.000 1.039 283 T CA 1.748 63.830 62.100 -0.030 0.000 1.142 283 T CB -0.216 68.614 68.868 -0.063 0.000 0.866 283 T HN 0.573 nan 8.240 nan 0.000 0.444 284 K N 0.560 120.911 120.400 -0.082 0.000 2.097 284 K HA -0.048 4.274 4.320 0.003 0.000 0.206 284 K C 2.313 178.844 176.600 -0.115 0.000 1.049 284 K CA 0.936 57.153 56.287 -0.117 0.000 0.933 284 K CB -0.406 32.034 32.500 -0.099 0.000 0.717 284 K HN 0.170 nan 8.250 nan 0.000 0.442 285 V N 0.973 120.824 119.914 -0.106 0.000 2.295 285 V HA -0.226 3.896 4.120 0.003 0.000 0.246 285 V C 2.279 178.306 176.094 -0.112 0.000 1.049 285 V CA 1.480 63.661 62.300 -0.198 0.000 1.024 285 V CB -0.360 31.188 31.823 -0.458 0.000 0.648 285 V HN 0.083 nan 8.190 nan 0.000 0.447 286 V N -0.164 119.773 119.914 0.037 0.000 2.287 286 V HA -0.250 3.872 4.120 0.003 0.000 0.248 286 V C 2.451 178.539 176.094 -0.009 0.000 1.053 286 V CA 2.099 64.445 62.300 0.077 0.000 1.027 286 V CB -0.482 31.391 31.823 0.084 0.000 0.646 286 V HN 0.412 nan 8.190 nan 0.000 0.447 287 V N -0.532 119.335 119.914 -0.078 0.000 2.332 287 V HA -0.315 3.807 4.120 0.003 0.000 0.248 287 V C 2.421 178.468 176.094 -0.079 0.000 1.055 287 V CA 2.221 64.440 62.300 -0.135 0.000 1.038 287 V CB -0.692 30.928 31.823 -0.337 0.000 0.651 287 V HN 0.512 nan 8.190 nan 0.000 0.450 288 K N -0.197 120.148 120.400 -0.091 0.000 2.057 288 K HA -0.112 4.210 4.320 0.003 0.000 0.207 288 K C 2.251 178.824 176.600 -0.044 0.000 1.049 288 K CA 1.419 57.664 56.287 -0.070 0.000 0.931 288 K CB -0.347 32.097 32.500 -0.094 0.000 0.714 288 K HN 0.481 nan 8.250 nan 0.000 0.440 289 A N 0.735 123.526 122.820 -0.047 0.000 1.969 289 A HA -0.073 4.248 4.320 0.003 0.000 0.218 289 A C 1.922 179.506 177.584 -0.001 0.000 1.169 289 A CA 1.075 53.096 52.037 -0.028 0.000 0.635 289 A CB -0.320 18.667 19.000 -0.021 0.000 0.810 289 A HN 0.185 nan 8.150 nan 0.000 0.445 290 L N -1.513 119.719 121.223 0.015 0.000 2.341 290 L HA 0.171 4.513 4.340 0.003 0.000 0.214 290 L C 1.246 178.149 176.870 0.055 0.000 1.115 290 L CA 0.695 55.557 54.840 0.037 0.000 0.820 290 L CB -0.636 41.461 42.059 0.064 0.000 0.944 290 L HN 0.721 nan 8.230 nan 0.000 0.452 291 N N 0.000 118.735 118.700 0.058 0.000 1.763 291 N HA 0.000 4.742 4.740 0.003 0.000 0.220 291 N CA 0.000 nan 53.050 nan 0.000 0.885 291 N CB 0.000 nan 38.487 nan 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667