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_B 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 0.000 176.245 176.300 -0.091 0.000 2.045 31 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 31 D CB 0.000 40.873 40.800 0.121 0.000 0.688 32 D N 1.108 121.369 120.400 -0.232 0.000 2.178 32 D HA -0.094 4.543 4.640 -0.004 0.000 0.201 32 D C 1.822 177.952 176.300 -0.283 0.000 0.980 32 D CA 1.008 54.838 54.000 -0.283 0.000 0.842 32 D CB 0.135 40.696 40.800 -0.398 0.000 0.948 32 D HN 0.312 nan 8.370 nan 0.000 0.472 33 F N 1.684 121.467 119.950 -0.278 0.000 2.146 33 F HA -0.036 4.488 4.527 -0.004 0.000 0.298 33 F C 2.606 178.159 175.800 -0.411 0.000 1.096 33 F CA 0.506 58.189 58.000 -0.528 0.000 1.275 33 F CB -1.072 37.191 39.000 -1.228 0.000 1.008 33 F HN -0.096 nan 8.300 nan 0.000 0.480 34 A N 0.094 122.876 122.820 -0.064 0.000 1.940 34 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 34 A C 2.256 179.891 177.584 0.084 0.000 1.176 34 A CA 1.723 53.832 52.037 0.120 0.000 0.631 34 A CB -0.677 18.436 19.000 0.189 0.000 0.814 34 A HN 0.348 nan 8.150 nan 0.000 0.446 35 K N -0.481 119.941 120.400 0.036 0.000 2.057 35 K HA -0.028 4.290 4.320 -0.004 0.000 0.207 35 K C 1.843 178.486 176.600 0.073 0.000 1.049 35 K CA 1.323 57.632 56.287 0.035 0.000 0.931 35 K CB -0.362 32.138 32.500 -0.001 0.000 0.714 35 K HN 0.465 nan 8.250 nan 0.000 0.440 36 L N 1.081 122.361 121.223 0.096 0.000 2.046 36 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 36 L C 2.291 179.313 176.870 0.254 0.000 1.077 36 L CA 1.305 56.270 54.840 0.210 0.000 0.747 36 L CB -0.339 41.825 42.059 0.175 0.000 0.896 36 L HN 0.243 nan 8.230 nan 0.000 0.432 37 E N 0.007 120.312 120.200 0.176 0.000 2.058 37 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 37 E C 2.055 178.754 176.600 0.165 0.000 0.997 37 E CA 1.434 57.947 56.400 0.189 0.000 0.801 37 E CB -0.059 29.761 29.700 0.199 0.000 0.746 37 E HN 0.548 nan 8.360 nan 0.000 0.450 38 E N 0.859 121.132 120.200 0.122 0.000 2.017 38 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 38 E C 2.253 178.879 176.600 0.043 0.000 0.997 38 E CA 1.139 57.586 56.400 0.077 0.000 0.804 38 E CB -0.098 29.634 29.700 0.054 0.000 0.757 38 E HN 0.260 nan 8.360 nan 0.000 0.448 39 Q N -0.351 119.460 119.800 0.018 0.000 2.084 39 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 39 Q C 1.565 177.415 176.000 -0.250 0.000 0.978 39 Q CA 1.238 56.960 55.803 -0.133 0.000 0.844 39 Q CB -0.047 28.576 28.738 -0.191 0.000 0.898 39 Q HN 0.258 nan 8.270 nan 0.000 0.426 40 F N 0.290 120.264 119.950 0.040 0.000 2.732 40 F HA 0.072 4.598 4.527 -0.003 0.000 0.303 40 F C 0.087 175.922 175.800 0.058 0.000 1.110 40 F CA 0.020 58.048 58.000 0.047 0.000 1.355 40 F CB 0.290 39.322 39.000 0.054 0.000 1.081 40 F HN -0.010 nan 8.300 nan 0.000 0.565 41 D N 1.067 121.567 120.400 0.166 0.000 2.735 41 D HA -0.161 4.477 4.640 -0.004 0.000 0.235 41 D C -0.323 176.077 176.300 0.166 0.000 1.175 41 D CA 0.790 54.871 54.000 0.134 0.000 0.683 41 D CB -0.652 40.203 40.800 0.092 0.000 1.008 41 D HN 0.370 nan 8.370 nan 0.000 0.416 42 A N 0.837 123.772 122.820 0.191 0.000 2.593 42 A HA 0.716 5.033 4.320 -0.004 0.000 0.290 42 A C -0.762 176.940 177.584 0.198 0.000 1.126 42 A CA -0.775 51.377 52.037 0.192 0.000 0.695 42 A CB 1.490 20.607 19.000 0.194 0.000 1.290 42 A HN 0.204 nan 8.150 nan 0.000 0.414 43 K N 0.734 121.270 120.400 0.227 0.000 2.182 43 K HA 0.723 5.041 4.320 -0.004 0.000 0.262 43 K C -1.565 175.228 176.600 0.323 0.000 0.957 43 K CA -0.409 56.047 56.287 0.282 0.000 0.842 43 K CB 0.943 33.603 32.500 0.266 0.000 1.099 43 K HN 0.617 nan 8.250 nan 0.000 0.438 44 L N 2.479 123.883 121.223 0.302 0.000 2.325 44 L HA 0.550 4.888 4.340 -0.004 0.000 0.278 44 L C 0.167 177.152 176.870 0.192 0.000 1.023 44 L CA -0.814 54.106 54.840 0.134 0.000 0.811 44 L CB 2.066 44.146 42.059 0.035 0.000 1.249 44 L HN 0.830 nan 8.230 nan 0.000 0.431 45 G N 4.229 112.920 108.800 -0.183 0.000 2.644 45 G HA2 0.712 4.670 3.960 -0.004 0.000 0.300 45 G HA3 0.712 4.670 3.960 -0.004 0.000 0.300 45 G C -1.037 173.760 174.900 -0.171 0.000 1.395 45 G CA -0.241 44.801 45.100 -0.098 0.000 0.964 45 G HN 0.411 nan 8.290 nan 0.000 0.511 46 I N 1.831 122.351 120.570 -0.084 0.000 2.533 46 I HA 0.498 4.666 4.170 -0.004 0.000 0.290 46 I C -1.460 174.678 176.117 0.035 0.000 1.056 46 I CA -0.833 60.386 61.300 -0.134 0.000 1.057 46 I CB 2.475 40.224 38.000 -0.417 0.000 1.240 46 I HN 0.431 nan 8.210 nan 0.000 0.423 47 F N 5.988 125.885 119.950 -0.088 0.000 2.562 47 F HA 0.804 5.327 4.527 -0.006 0.000 0.319 47 F C -0.940 174.839 175.800 -0.035 0.000 1.154 47 F CA -0.368 57.605 58.000 -0.044 0.000 0.931 47 F CB 1.511 40.493 39.000 -0.030 0.000 1.198 47 F HN 0.452 nan 8.300 nan 0.000 0.444 48 A N 5.987 128.380 122.820 -0.711 0.000 2.393 48 A HA 0.791 5.109 4.320 -0.004 0.000 0.306 48 A C -2.420 174.777 177.584 -0.646 0.000 1.050 48 A CA -0.632 51.130 52.037 -0.459 0.000 0.724 48 A CB 1.611 20.487 19.000 -0.207 0.000 1.248 48 A HN 0.856 nan 8.150 nan 0.000 0.424 49 L N 1.991 123.004 121.223 -0.351 0.000 2.376 49 L HA 0.528 4.866 4.340 -0.004 0.000 0.275 49 L C -0.978 175.828 176.870 -0.106 0.000 0.987 49 L CA -0.255 54.455 54.840 -0.217 0.000 0.828 49 L CB 1.816 43.860 42.059 -0.025 0.000 1.249 49 L HN 0.679 nan 8.230 nan 0.000 0.409 50 D N 2.649 122.998 120.400 -0.085 0.000 2.336 50 D HA 0.076 4.713 4.640 -0.004 0.000 0.249 50 D C 1.058 177.329 176.300 -0.049 0.000 1.213 50 D CA 0.417 54.381 54.000 -0.060 0.000 0.870 50 D CB 1.519 42.297 40.800 -0.037 0.000 1.076 50 D HN 0.769 nan 8.370 nan 0.000 0.483 51 T N 0.297 114.816 114.554 -0.059 0.000 3.072 51 T HA 0.026 4.374 4.350 -0.004 0.000 0.266 51 T C 1.685 176.369 174.700 -0.028 0.000 1.127 51 T CA 0.669 62.746 62.100 -0.039 0.000 1.107 51 T CB 0.092 68.929 68.868 -0.051 0.000 0.910 51 T HN 0.330 nan 8.240 nan 0.000 0.513 52 G N 1.467 110.247 108.800 -0.033 0.000 2.492 52 G HA2 0.044 4.001 3.960 -0.004 0.000 0.214 52 G HA3 0.044 4.001 3.960 -0.004 0.000 0.214 52 G C 1.615 176.507 174.900 -0.014 0.000 1.147 52 G CA 1.025 46.112 45.100 -0.022 0.000 0.809 52 G HN 0.662 nan 8.290 nan 0.000 0.533 53 T N -3.868 110.677 114.554 -0.015 0.000 2.975 53 T HA 0.136 4.483 4.350 -0.004 0.000 0.257 53 T C 1.141 175.838 174.700 -0.005 0.000 1.003 53 T CA 0.472 62.566 62.100 -0.009 0.000 0.932 53 T CB 0.119 68.983 68.868 -0.008 0.000 1.087 53 T HN 0.097 nan 8.240 nan 0.000 0.512 54 N N 1.452 120.148 118.700 -0.007 0.000 2.741 54 N HA -0.133 4.605 4.740 -0.004 0.000 0.251 54 N C -0.540 174.966 175.510 -0.007 0.000 1.112 54 N CA 0.512 53.562 53.050 0.000 0.000 0.750 54 N CB -1.016 37.478 38.487 0.012 0.000 1.119 54 N HN 0.648 nan 8.380 nan 0.000 0.561 55 R N 0.603 121.092 120.500 -0.019 0.000 2.490 55 R HA 0.341 4.679 4.340 -0.004 0.000 0.280 55 R C 0.807 177.066 176.300 -0.070 0.000 1.077 55 R CA 0.329 56.412 56.100 -0.028 0.000 1.065 55 R CB 0.746 31.036 30.300 -0.017 0.000 1.003 55 R HN 0.247 nan 8.270 nan 0.000 0.470 56 T N -1.654 112.850 114.554 -0.084 0.000 2.907 56 T HA 0.621 4.969 4.350 -0.004 0.000 0.292 56 T C -0.088 174.532 174.700 -0.133 0.000 1.043 56 T CA -0.788 61.197 62.100 -0.192 0.000 1.003 56 T CB 1.749 70.476 68.868 -0.236 0.000 1.084 56 T HN 0.199 nan 8.240 nan 0.000 0.483 60 Y N 2.065 122.309 120.300 -0.092 0.000 2.313 60 Y HA 0.506 5.053 4.550 -0.004 0.000 0.320 60 Y C 0.333 176.202 175.900 -0.053 0.000 1.171 60 Y CA -0.668 57.368 58.100 -0.107 0.000 1.093 60 Y CB 1.374 39.599 38.460 -0.392 0.000 1.224 60 Y HN 1.024 nan 8.280 nan 0.000 0.421 61 R N 4.329 124.632 120.500 -0.330 0.000 3.322 61 R HA -0.175 4.163 4.340 -0.004 0.000 0.253 61 R C -2.230 174.090 176.300 0.033 0.000 0.987 61 R CA 0.703 56.721 56.100 -0.138 0.000 0.666 61 R CB -0.911 29.343 30.300 -0.078 0.000 1.072 61 R HN 0.509 nan 8.270 nan 0.000 0.447 62 P HA -0.114 nan 4.420 nan 0.000 0.226 62 P C 0.188 177.527 177.300 0.065 0.000 1.153 62 P CA 1.081 64.247 63.100 0.111 0.000 0.777 62 P CB 0.278 32.094 31.700 0.194 0.000 0.794 63 D N -0.794 119.627 120.400 0.035 0.000 2.440 63 D HA 0.076 4.714 4.640 -0.004 0.000 0.216 63 D C 0.409 176.714 176.300 0.010 0.000 1.150 63 D CA 0.041 54.046 54.000 0.008 0.000 0.832 63 D CB 0.675 41.465 40.800 -0.018 0.000 0.992 63 D HN 0.174 nan 8.370 nan 0.000 0.502 64 E N 1.488 121.715 120.200 0.045 0.000 2.313 64 E HA 0.189 4.537 4.350 -0.004 0.000 0.276 64 E C 0.146 176.730 176.600 -0.027 0.000 1.031 64 E CA -0.253 56.130 56.400 -0.030 0.000 0.857 64 E CB 1.354 31.021 29.700 -0.056 0.000 1.040 64 E HN 0.011 nan 8.360 nan 0.000 0.408 65 R N 2.651 123.052 120.500 -0.165 0.000 2.490 65 R HA 0.290 4.628 4.340 -0.004 0.000 0.280 65 R C -0.541 175.542 176.300 -0.362 0.000 1.077 65 R CA 0.133 56.156 56.100 -0.129 0.000 1.065 65 R CB 0.480 30.704 30.300 -0.127 0.000 1.003 65 R HN 0.264 nan 8.270 nan 0.000 0.470 66 F N -0.017 119.905 119.950 -0.048 0.000 2.588 66 F HA 0.391 4.916 4.527 -0.003 0.000 0.314 66 F C 0.159 175.903 175.800 -0.094 0.000 1.069 66 F CA -1.097 56.870 58.000 -0.055 0.000 0.931 66 F CB 1.514 40.502 39.000 -0.021 0.000 1.260 66 F HN 0.503 nan 8.300 nan 0.000 0.465 67 A N 1.814 124.662 122.820 0.047 0.000 2.548 67 A HA 0.208 4.526 4.320 -0.004 0.000 0.247 67 A C 0.630 178.204 177.584 -0.017 0.000 1.067 67 A CA -0.068 51.901 52.037 -0.114 0.000 0.757 67 A CB -0.556 18.399 19.000 -0.075 0.000 0.996 67 A HN 0.739 nan 8.150 nan 0.000 0.504 68 F N 2.150 122.129 119.950 0.048 0.000 2.456 68 F HA 0.390 4.916 4.527 -0.002 0.000 0.298 68 F C 1.324 177.121 175.800 -0.003 0.000 1.104 68 F CA -0.100 57.913 58.000 0.022 0.000 1.435 68 F CB -1.600 37.407 39.000 0.011 0.000 1.078 68 F HN 1.072 nan 8.300 nan 0.000 0.546 69 A N 0.820 123.816 122.820 0.294 0.000 5.578 69 A HA -0.357 3.961 4.320 -0.004 0.000 0.312 69 A C 1.843 179.567 177.584 0.233 0.000 1.861 69 A CA 2.145 54.301 52.037 0.198 0.000 0.719 69 A CB -2.125 16.918 19.000 0.071 0.000 1.323 69 A HN 0.461 nan 8.150 nan 0.000 0.387 70 S N 0.257 116.010 115.700 0.088 0.000 2.547 70 S HA -0.018 4.450 4.470 -0.004 0.000 0.235 70 S C 1.907 176.510 174.600 0.006 0.000 0.980 70 S CA 1.919 60.142 58.200 0.037 0.000 0.941 70 S CB -0.787 62.410 63.200 -0.006 0.000 0.763 70 S HN 1.549 nan 8.310 nan 0.000 0.532 71 T N 0.157 114.724 114.554 0.022 0.000 2.929 71 T HA -0.041 4.307 4.350 -0.004 0.000 0.271 71 T C 1.584 176.208 174.700 -0.125 0.000 1.085 71 T CA 0.631 62.713 62.100 -0.030 0.000 1.125 71 T CB -0.480 68.388 68.868 -0.001 0.000 0.874 71 T HN 0.295 nan 8.240 nan 0.000 0.494 72 I N 1.375 121.807 120.570 -0.230 0.000 2.567 72 I HA -0.032 4.135 4.170 -0.004 0.000 0.257 72 I C 2.192 178.156 176.117 -0.254 0.000 1.184 72 I CA 0.933 61.962 61.300 -0.453 0.000 1.451 72 I CB -0.336 37.191 38.000 -0.788 0.000 1.089 72 I HN 0.200 nan 8.210 nan 0.000 0.441 73 K N 0.289 120.599 120.400 -0.150 0.000 2.103 73 K HA -0.151 4.167 4.320 -0.004 0.000 0.207 73 K C 2.157 178.679 176.600 -0.130 0.000 1.048 73 K CA 1.360 57.574 56.287 -0.121 0.000 0.930 73 K CB -0.366 32.089 32.500 -0.075 0.000 0.716 73 K HN 0.443 nan 8.250 nan 0.000 0.444 74 A N 1.594 124.348 122.820 -0.109 0.000 1.877 74 A HA -0.125 4.193 4.320 -0.004 0.000 0.216 74 A C 2.117 179.607 177.584 -0.156 0.000 1.186 74 A CA 1.239 53.224 52.037 -0.086 0.000 0.620 74 A CB -0.610 18.370 19.000 -0.034 0.000 0.822 74 A HN 0.153 nan 8.150 nan 0.000 0.443 75 L N -0.771 120.348 121.223 -0.174 0.000 2.156 75 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 75 L C 2.663 179.329 176.870 -0.339 0.000 1.095 75 L CA 1.532 56.233 54.840 -0.232 0.000 0.770 75 L CB -1.047 40.954 42.059 -0.097 0.000 0.914 75 L HN 0.330 nan 8.230 nan 0.000 0.439 76 T N -0.212 114.190 114.554 -0.253 0.000 2.746 76 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 76 T C 2.062 176.623 174.700 -0.231 0.000 1.039 76 T CA 1.229 63.197 62.100 -0.220 0.000 1.142 76 T CB -0.194 68.567 68.868 -0.178 0.000 0.866 76 T HN 0.059 nan 8.240 nan 0.000 0.444 77 V N 1.477 121.257 119.914 -0.223 0.000 2.407 77 V HA -0.098 4.020 4.120 -0.004 0.000 0.248 77 V C 2.857 178.800 176.094 -0.252 0.000 1.055 77 V CA 1.847 64.040 62.300 -0.178 0.000 1.049 77 V CB -1.403 30.352 31.823 -0.113 0.000 0.662 77 V HN 0.601 nan 8.190 nan 0.000 0.455 78 G N -0.012 108.469 108.800 -0.532 0.000 2.476 78 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.218 78 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.218 78 G C 1.660 176.090 174.900 -0.783 0.000 1.164 78 G CA 1.431 45.877 45.100 -1.091 0.000 0.768 78 G HN 0.402 nan 8.290 nan 0.000 0.560 79 V N 0.627 120.203 119.914 -0.563 0.000 2.358 79 V HA -0.093 4.025 4.120 -0.004 0.000 0.246 79 V C 2.671 178.715 176.094 -0.084 0.000 1.047 79 V CA 1.505 63.706 62.300 -0.164 0.000 1.035 79 V CB -0.413 31.363 31.823 -0.078 0.000 0.658 79 V HN 0.354 nan 8.190 nan 0.000 0.452 80 L N -0.213 120.946 121.223 -0.106 0.000 2.043 80 L HA -0.194 4.144 4.340 -0.004 0.000 0.212 80 L C 2.180 179.046 176.870 -0.006 0.000 1.075 80 L CA 1.995 56.808 54.840 -0.046 0.000 0.752 80 L CB -0.444 41.584 42.059 -0.051 0.000 0.891 80 L HN 0.218 nan 8.230 nan 0.000 0.432 81 L N -1.222 119.995 121.223 -0.009 0.000 2.141 81 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 81 L C 2.592 179.492 176.870 0.051 0.000 1.094 81 L CA 1.050 55.914 54.840 0.039 0.000 0.763 81 L CB -0.505 41.586 42.059 0.054 0.000 0.908 81 L HN 0.398 nan 8.230 nan 0.000 0.437 82 Q N -0.432 119.403 119.800 0.058 0.000 2.170 82 Q HA -0.129 4.208 4.340 -0.004 0.000 0.203 82 Q C 0.671 176.704 176.000 0.055 0.000 0.976 82 Q CA 0.983 56.836 55.803 0.084 0.000 0.858 82 Q CB 0.093 28.906 28.738 0.124 0.000 0.907 82 Q HN 0.591 nan 8.270 nan 0.000 0.433 87 S N 1.960 117.679 115.700 0.032 0.000 2.600 87 S HA 0.252 4.720 4.470 -0.004 0.000 0.265 87 S C 1.404 176.024 174.600 0.034 0.000 1.325 87 S CA -0.708 57.510 58.200 0.029 0.000 1.002 87 S CB 0.577 63.790 63.200 0.022 0.000 0.921 87 S HN 0.577 nan 8.310 nan 0.000 0.554 88 I N 1.087 121.674 120.570 0.027 0.000 2.361 88 I HA -0.121 4.047 4.170 -0.004 0.000 0.251 88 I C 2.075 178.212 176.117 0.032 0.000 1.133 88 I CA 1.553 62.869 61.300 0.028 0.000 1.413 88 I CB -0.947 37.057 38.000 0.007 0.000 1.073 88 I HN 0.739 nan 8.210 nan 0.000 0.424 89 E N 0.414 120.629 120.200 0.025 0.000 2.107 89 E HA -0.196 4.152 4.350 -0.004 0.000 0.191 89 E C 1.652 178.269 176.600 0.029 0.000 0.982 89 E CA 0.926 57.340 56.400 0.024 0.000 0.809 89 E CB -0.334 29.377 29.700 0.018 0.000 0.756 89 E HN 0.499 nan 8.360 nan 0.000 0.459 90 D N 0.992 121.410 120.400 0.031 0.000 2.178 90 D HA -0.107 4.531 4.640 -0.004 0.000 0.201 90 D C 2.005 178.328 176.300 0.039 0.000 0.980 90 D CA 0.552 54.571 54.000 0.032 0.000 0.842 90 D CB -0.190 40.629 40.800 0.031 0.000 0.948 90 D HN 0.187 nan 8.370 nan 0.000 0.472 91 L N 0.623 121.877 121.223 0.053 0.000 2.456 91 L HA -0.069 4.268 4.340 -0.004 0.000 0.224 91 L C 1.398 178.303 176.870 0.059 0.000 1.148 91 L CA 0.461 55.342 54.840 0.069 0.000 0.825 91 L CB -0.275 41.855 42.059 0.118 0.000 0.937 91 L HN -0.047 nan 8.230 nan 0.000 0.450 92 N N -0.287 118.441 118.700 0.046 0.000 2.467 92 N HA -0.075 4.663 4.740 -0.004 0.000 0.184 92 N C 0.777 176.304 175.510 0.028 0.000 1.106 92 N CA 0.193 53.265 53.050 0.037 0.000 0.892 92 N CB 0.002 38.507 38.487 0.031 0.000 0.969 92 N HN 0.407 nan 8.380 nan 0.000 0.454 93 Q N 1.592 121.409 119.800 0.028 0.000 2.269 93 Q HA -0.039 4.299 4.340 -0.004 0.000 0.300 93 Q C -0.141 175.874 176.000 0.025 0.000 1.070 93 Q CA 0.110 55.928 55.803 0.025 0.000 0.957 93 Q CB 0.523 29.276 28.738 0.025 0.000 1.131 93 Q HN 0.091 nan 8.270 nan 0.000 0.377 94 R N 4.452 124.966 120.500 0.024 0.000 2.347 94 R HA 0.213 4.550 4.340 -0.004 0.000 0.304 94 R C -0.559 175.764 176.300 0.038 0.000 1.072 94 R CA -0.336 55.779 56.100 0.026 0.000 0.980 94 R CB 0.486 30.797 30.300 0.018 0.000 0.986 94 R HN 0.540 nan 8.270 nan 0.000 0.448 95 I N 4.511 125.117 120.570 0.060 0.000 2.339 95 I HA 0.171 4.338 4.170 -0.004 0.000 0.290 95 I C 0.429 176.628 176.117 0.137 0.000 0.994 95 I CA -0.487 60.868 61.300 0.092 0.000 1.191 95 I CB 1.284 39.342 38.000 0.097 0.000 1.343 95 I HN 0.661 nan 8.210 nan 0.000 0.458 96 T N 4.655 119.268 114.554 0.098 0.000 2.837 96 T HA 0.708 5.056 4.350 -0.004 0.000 0.285 96 T C -0.613 174.170 174.700 0.138 0.000 0.984 96 T CA -0.500 61.628 62.100 0.047 0.000 1.049 96 T CB 1.191 70.056 68.868 -0.006 0.000 0.947 96 T HN 0.495 nan 8.240 nan 0.000 0.472 97 Y N -0.670 119.632 120.300 0.003 0.000 2.588 97 Y HA 0.759 5.307 4.550 -0.004 0.000 0.343 97 Y C 0.022 175.921 175.900 -0.001 0.000 1.065 97 Y CA -1.355 56.745 58.100 0.000 0.000 1.038 97 Y CB 0.888 39.348 38.460 0.001 0.000 1.297 97 Y HN 0.871 nan 8.280 nan 0.000 0.467 98 T N -1.727 112.896 114.554 0.115 0.000 2.910 98 T HA 0.446 4.794 4.350 -0.004 0.000 0.279 98 T C 0.647 175.406 174.700 0.099 0.000 0.989 98 T CA -0.948 61.172 62.100 0.035 0.000 0.968 98 T CB 1.520 70.404 68.868 0.027 0.000 1.135 98 T HN 0.819 nan 8.240 nan 0.000 0.562 99 R N 0.095 120.621 120.500 0.044 0.000 2.148 99 R HA -0.025 4.313 4.340 -0.004 0.000 0.227 99 R C 1.144 177.477 176.300 0.056 0.000 1.103 99 R CA 1.180 57.313 56.100 0.055 0.000 0.983 99 R CB -0.222 30.090 30.300 0.020 0.000 0.874 99 R HN 0.635 nan 8.270 nan 0.000 0.451 100 D N 0.439 120.865 120.400 0.043 0.000 2.363 100 D HA -0.074 4.563 4.640 -0.004 0.000 0.220 100 D C 0.792 177.111 176.300 0.031 0.000 0.994 100 D CA 0.794 54.811 54.000 0.028 0.000 0.890 100 D CB 0.032 40.841 40.800 0.014 0.000 0.906 100 D HN 0.162 nan 8.370 nan 0.000 0.530 101 D N 0.039 120.479 120.400 0.067 0.000 2.305 101 D HA -0.008 4.629 4.640 -0.004 0.000 0.206 101 D C 0.616 176.932 176.300 0.028 0.000 0.974 101 D CA -0.008 54.023 54.000 0.052 0.000 0.871 101 D CB 0.503 41.371 40.800 0.113 0.000 0.947 101 D HN 0.113 nan 8.370 nan 0.000 0.516 102 L N 1.377 122.635 121.223 0.059 0.000 2.453 102 L HA 0.018 4.356 4.340 -0.004 0.000 0.272 102 L C 1.110 177.994 176.870 0.024 0.000 1.182 102 L CA 0.148 55.010 54.840 0.037 0.000 0.858 102 L CB 0.803 42.898 42.059 0.060 0.000 1.120 102 L HN -0.163 nan 8.230 nan 0.000 0.474 103 V N 1.269 121.198 119.914 0.025 0.000 6.113 103 V HA 0.463 4.581 4.120 -0.004 0.000 0.273 103 V C 1.096 177.227 176.094 0.061 0.000 1.580 103 V CA 0.210 62.535 62.300 0.041 0.000 0.634 103 V CB 0.186 32.039 31.823 0.051 0.000 1.447 103 V HN 0.818 nan 8.190 nan 0.000 0.389 104 N N -1.184 117.572 118.700 0.093 0.000 2.373 104 N HA 0.048 4.785 4.740 -0.004 0.000 0.181 104 N C -0.224 175.403 175.510 0.196 0.000 1.082 104 N CA 0.537 53.658 53.050 0.118 0.000 0.885 104 N CB 0.297 38.852 38.487 0.113 0.000 0.977 104 N HN 0.814 nan 8.380 nan 0.000 0.462 105 Y N 1.007 121.323 120.300 0.025 0.000 2.379 105 Y HA 0.356 4.904 4.550 -0.004 0.000 0.342 105 Y C -1.360 174.552 175.900 0.020 0.000 1.126 105 Y CA -1.030 57.087 58.100 0.029 0.000 1.310 105 Y CB 0.391 38.875 38.460 0.040 0.000 1.115 105 Y HN -0.038 nan 8.280 nan 0.000 0.505 106 N N 7.100 125.689 118.700 -0.186 0.000 2.679 106 N HA 0.166 4.904 4.740 -0.004 0.000 0.302 106 N C -2.467 172.921 175.510 -0.203 0.000 1.941 106 N CA -1.174 51.795 53.050 -0.135 0.000 0.875 106 N CB 1.024 39.479 38.487 -0.053 0.000 1.278 106 N HN 0.434 nan 8.380 nan 0.000 0.490 107 P HA -0.068 nan 4.420 nan 0.000 0.218 107 P C 1.189 178.342 177.300 -0.244 0.000 1.148 107 P CA 0.943 63.858 63.100 -0.307 0.000 0.822 107 P CB 0.639 32.143 31.700 -0.327 0.000 0.784 108 I N -0.679 119.772 120.570 -0.199 0.000 3.172 108 I HA -0.031 4.137 4.170 -0.004 0.000 0.278 108 I C 2.337 178.492 176.117 0.064 0.000 1.174 108 I CA 1.580 62.812 61.300 -0.114 0.000 1.445 108 I CB -2.102 35.807 38.000 -0.152 0.000 1.175 108 I HN 0.052 nan 8.210 nan 0.000 0.447 109 T N 0.159 114.727 114.554 0.023 0.000 2.867 109 T HA -0.166 4.182 4.350 -0.004 0.000 0.268 109 T C 1.546 176.367 174.700 0.201 0.000 1.057 109 T CA 1.231 63.398 62.100 0.111 0.000 1.136 109 T CB -0.591 68.200 68.868 -0.128 0.000 0.874 109 T HN 0.574 nan 8.240 nan 0.000 0.466 110 E N 2.615 122.851 120.200 0.059 0.000 2.265 110 E HA -0.225 4.123 4.350 -0.004 0.000 0.196 110 E C 1.965 178.559 176.600 -0.010 0.000 0.996 110 E CA 1.119 57.539 56.400 0.033 0.000 0.832 110 E CB -0.386 29.296 29.700 -0.031 0.000 0.756 110 E HN 0.793 nan 8.360 nan 0.000 0.491 111 K N -0.465 119.892 120.400 -0.071 0.000 2.374 111 K HA 0.087 4.404 4.320 -0.004 0.000 0.196 111 K C 0.630 176.988 176.600 -0.403 0.000 1.023 111 K CA 0.068 56.212 56.287 -0.238 0.000 1.103 111 K CB 0.249 32.558 32.500 -0.318 0.000 0.848 111 K HN 0.161 nan 8.250 nan 0.000 0.528 112 H N 0.661 119.753 119.070 0.036 0.000 2.510 112 H HA 0.137 4.691 4.556 -0.003 0.000 0.266 112 H C 0.924 176.166 175.328 -0.143 0.000 1.146 112 H CA -0.247 55.806 56.048 0.009 0.000 0.993 112 H CB 1.192 31.003 29.762 0.083 0.000 1.727 112 H HN -0.013 nan 8.280 nan 0.000 0.590 113 V N 0.395 120.250 119.914 -0.098 0.000 2.809 113 V HA -0.144 3.974 4.120 -0.004 0.000 0.256 113 V C 1.248 177.143 176.094 -0.331 0.000 1.080 113 V CA 1.775 63.889 62.300 -0.311 0.000 1.102 113 V CB 0.227 32.004 31.823 -0.077 0.000 0.705 113 V HN 0.324 nan 8.190 nan 0.000 0.475 114 D N -0.711 119.577 120.400 -0.188 0.000 2.338 114 D HA -0.025 4.613 4.640 -0.004 0.000 0.224 114 D C 2.226 178.453 176.300 -0.121 0.000 0.967 114 D CA 1.637 55.554 54.000 -0.139 0.000 0.896 114 D CB -0.130 40.618 40.800 -0.086 0.000 1.028 114 D HN 0.627 nan 8.370 nan 0.000 0.493 115 T N -1.926 112.579 114.554 -0.081 0.000 3.054 115 T HA 0.364 4.711 4.350 -0.004 0.000 0.259 115 T C 1.251 175.923 174.700 -0.047 0.000 1.092 115 T CA 0.529 62.611 62.100 -0.030 0.000 1.121 115 T CB 0.257 69.153 68.868 0.047 0.000 0.912 115 T HN 0.281 nan 8.240 nan 0.000 0.489 116 G N 1.012 109.740 108.800 -0.120 0.000 2.828 116 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.463 116 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.463 116 G C -0.789 174.143 174.900 0.054 0.000 1.394 116 G CA -0.325 44.720 45.100 -0.091 0.000 0.862 116 G HN 0.618 nan 8.290 nan 0.000 0.540 117 M N 0.451 120.131 119.600 0.134 0.000 2.484 117 M HA 0.492 4.970 4.480 -0.004 0.000 0.289 117 M C 0.687 177.008 176.300 0.035 0.000 1.206 117 M CA -0.361 54.969 55.300 0.049 0.000 0.892 117 M CB 2.685 35.328 32.600 0.072 0.000 1.712 117 M HN 1.130 nan 8.290 nan 0.000 0.462 118 T N -1.071 113.478 114.554 -0.008 0.000 2.828 118 T HA 0.374 4.722 4.350 -0.004 0.000 0.290 118 T C 1.069 175.767 174.700 -0.003 0.000 1.019 118 T CA -0.701 61.402 62.100 0.006 0.000 1.031 118 T CB 0.724 69.597 68.868 0.010 0.000 1.001 118 T HN 0.648 nan 8.240 nan 0.000 0.531 119 L N 0.410 121.637 121.223 0.007 0.000 2.083 119 L HA -0.068 4.270 4.340 -0.004 0.000 0.209 119 L C 2.991 179.846 176.870 -0.024 0.000 1.083 119 L CA 1.627 56.461 54.840 -0.009 0.000 0.752 119 L CB -0.544 41.523 42.059 0.012 0.000 0.899 119 L HN 0.851 nan 8.230 nan 0.000 0.433 120 K N 0.540 120.965 120.400 0.041 0.000 1.991 120 K HA -0.248 4.070 4.320 -0.004 0.000 0.212 120 K C 1.932 178.522 176.600 -0.016 0.000 1.049 120 K CA 1.934 58.292 56.287 0.118 0.000 0.932 120 K CB -0.049 32.572 32.500 0.201 0.000 0.717 120 K HN 0.290 nan 8.250 nan 0.000 0.441 121 E N 0.438 120.622 120.200 -0.026 0.000 2.118 121 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 121 E C 2.092 178.603 176.600 -0.148 0.000 0.992 121 E CA 1.351 57.702 56.400 -0.081 0.000 0.804 121 E CB -0.088 29.550 29.700 -0.103 0.000 0.741 121 E HN 0.309 nan 8.360 nan 0.000 0.458 122 L N 0.368 121.503 121.223 -0.146 0.000 2.056 122 L HA -0.164 4.174 4.340 -0.004 0.000 0.207 122 L C 2.547 179.261 176.870 -0.261 0.000 1.078 122 L CA 1.008 55.746 54.840 -0.169 0.000 0.749 122 L CB -0.402 41.578 42.059 -0.133 0.000 0.901 122 L HN 0.147 nan 8.230 nan 0.000 0.433 123 A N -0.626 121.958 122.820 -0.393 0.000 1.930 123 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 123 A C 2.114 179.137 177.584 -0.935 0.000 1.175 123 A CA 1.785 53.413 52.037 -0.681 0.000 0.627 123 A CB -0.527 17.897 19.000 -0.959 0.000 0.815 123 A HN 0.439 nan 8.150 nan 0.000 0.443 124 D N 0.266 120.130 120.400 -0.894 0.000 2.084 124 D HA -0.115 4.523 4.640 -0.004 0.000 0.194 124 D C 2.182 178.349 176.300 -0.222 0.000 0.990 124 D CA 1.589 55.201 54.000 -0.647 0.000 0.826 124 D CB -0.164 40.510 40.800 -0.210 0.000 0.971 124 D HN 0.306 nan 8.370 nan 0.000 0.453 125 A N 0.418 123.164 122.820 -0.123 0.000 1.883 125 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 125 A C 2.445 180.047 177.584 0.030 0.000 1.186 125 A CA 2.473 54.526 52.037 0.025 0.000 0.624 125 A CB -1.038 17.936 19.000 -0.045 0.000 0.822 125 A HN 0.332 nan 8.150 nan 0.000 0.444 126 S N -0.585 115.062 115.700 -0.088 0.000 2.353 126 S HA -0.132 4.336 4.470 -0.004 0.000 0.222 126 S C 1.940 176.506 174.600 -0.058 0.000 1.035 126 S CA 1.723 59.880 58.200 -0.072 0.000 1.025 126 S CB -0.451 62.667 63.200 -0.136 0.000 0.902 126 S HN 0.474 nan 8.310 nan 0.000 0.440 127 L N 0.139 121.284 121.223 -0.131 0.000 2.095 127 L HA 0.102 4.440 4.340 -0.004 0.000 0.204 127 L C 2.851 179.697 176.870 -0.040 0.000 1.080 127 L CA 0.974 55.765 54.840 -0.082 0.000 0.759 127 L CB -0.335 41.668 42.059 -0.093 0.000 0.914 127 L HN 0.227 nan 8.230 nan 0.000 0.439 128 R N -1.518 118.952 120.500 -0.050 0.000 2.210 128 R HA 0.003 4.341 4.340 -0.004 0.000 0.203 128 R C 1.105 177.198 176.300 -0.345 0.000 1.010 128 R CA 0.763 56.770 56.100 -0.155 0.000 1.008 128 R CB 0.239 30.450 30.300 -0.149 0.000 0.923 128 R HN 0.311 nan 8.270 nan 0.000 0.469 129 Y N -1.231 119.087 120.300 0.029 0.000 2.527 129 Y HA 0.212 4.760 4.550 -0.004 0.000 0.247 129 Y C 0.763 176.756 175.900 0.155 0.000 1.138 129 Y CA -0.317 57.828 58.100 0.074 0.000 1.228 129 Y CB 1.105 39.586 38.460 0.035 0.000 1.252 129 Y HN -0.149 nan 8.280 nan 0.000 0.531 130 S N 1.467 117.288 115.700 0.201 0.000 3.587 130 S HA -0.223 4.245 4.470 -0.004 0.000 0.337 130 S C -0.126 174.642 174.600 0.281 0.000 1.119 130 S CA 0.602 58.910 58.200 0.179 0.000 0.976 130 S CB -1.297 61.980 63.200 0.128 0.000 0.922 130 S HN 0.568 nan 8.310 nan 0.000 0.503 131 D N 0.880 121.412 120.400 0.220 0.000 2.412 131 D HA 0.091 4.729 4.640 -0.004 0.000 0.257 131 D C 1.223 177.593 176.300 0.116 0.000 1.217 131 D CA 0.045 54.138 54.000 0.155 0.000 0.897 131 D CB 0.356 41.180 40.800 0.039 0.000 1.132 131 D HN 0.382 nan 8.370 nan 0.000 0.493 132 N N 2.075 120.875 118.700 0.166 0.000 2.216 132 N HA -0.094 4.643 4.740 -0.004 0.000 0.183 132 N C 1.521 177.064 175.510 0.054 0.000 1.017 132 N CA 0.851 53.973 53.050 0.120 0.000 0.861 132 N CB -0.017 38.566 38.487 0.160 0.000 0.986 132 N HN 0.423 nan 8.380 nan 0.000 0.428 133 T N 0.739 115.295 114.554 0.004 0.000 2.737 133 T HA -0.040 4.308 4.350 -0.004 0.000 0.265 133 T C 1.964 176.591 174.700 -0.122 0.000 1.038 133 T CA 1.316 63.370 62.100 -0.077 0.000 1.144 133 T CB -0.374 68.399 68.868 -0.158 0.000 0.866 133 T HN 0.291 nan 8.240 nan 0.000 0.434 134 A N 1.591 124.335 122.820 -0.127 0.000 1.883 134 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 134 A C 2.295 179.828 177.584 -0.085 0.000 1.186 134 A CA 2.232 54.188 52.037 -0.135 0.000 0.624 134 A CB -0.885 18.044 19.000 -0.118 0.000 0.822 134 A HN 0.483 nan 8.150 nan 0.000 0.444 135 Q N 0.587 120.362 119.800 -0.042 0.000 2.061 135 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 135 Q C 1.691 177.703 176.000 0.021 0.000 0.984 135 Q CA 2.511 58.299 55.803 -0.026 0.000 0.846 135 Q CB -0.768 27.967 28.738 -0.004 0.000 0.902 135 Q HN 0.811 nan 8.270 nan 0.000 0.421 136 N N -0.807 117.944 118.700 0.085 0.000 2.069 136 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 136 N C 1.373 176.979 175.510 0.161 0.000 1.031 136 N CA 1.102 54.292 53.050 0.233 0.000 0.852 136 N CB -0.120 38.489 38.487 0.203 0.000 1.018 136 N HN 0.148 nan 8.380 nan 0.000 0.423 137 L N 1.269 122.507 121.223 0.024 0.000 2.042 137 L HA -0.104 4.234 4.340 -0.004 0.000 0.210 137 L C 2.039 178.917 176.870 0.012 0.000 1.076 137 L CA 1.360 56.197 54.840 -0.005 0.000 0.749 137 L CB -0.793 41.210 42.059 -0.093 0.000 0.893 137 L HN 0.245 nan 8.230 nan 0.000 0.432 138 I N -1.513 119.046 120.570 -0.018 0.000 2.252 138 I HA -0.313 3.855 4.170 -0.004 0.000 0.245 138 I C 2.486 178.594 176.117 -0.014 0.000 1.102 138 I CA 0.858 62.138 61.300 -0.033 0.000 1.385 138 I CB -0.239 37.714 38.000 -0.078 0.000 1.064 138 I HN 0.200 nan 8.210 nan 0.000 0.414 139 L N 0.780 122.004 121.223 0.002 0.000 2.042 139 L HA -0.249 4.088 4.340 -0.004 0.000 0.210 139 L C 2.576 179.481 176.870 0.059 0.000 1.076 139 L CA 1.706 56.531 54.840 -0.026 0.000 0.749 139 L CB -0.330 41.648 42.059 -0.135 0.000 0.893 139 L HN 0.253 nan 8.230 nan 0.000 0.432 140 K N -0.865 119.636 120.400 0.168 0.000 2.147 140 K HA -0.181 4.137 4.320 -0.004 0.000 0.205 140 K C 1.995 178.643 176.600 0.079 0.000 1.049 140 K CA 0.842 57.227 56.287 0.163 0.000 0.936 140 K CB -0.037 32.552 32.500 0.148 0.000 0.722 140 K HN 0.402 nan 8.250 nan 0.000 0.446 141 Q N 0.573 120.401 119.800 0.048 0.000 2.167 141 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 141 Q C 2.023 178.034 176.000 0.018 0.000 0.970 141 Q CA 1.100 56.919 55.803 0.027 0.000 0.855 141 Q CB 0.009 28.755 28.738 0.012 0.000 0.911 141 Q HN 0.547 nan 8.270 nan 0.000 0.438 142 I N -4.677 115.898 120.570 0.008 0.000 3.875 142 I HA 0.397 4.565 4.170 -0.004 0.000 0.329 142 I C 0.866 176.987 176.117 0.006 0.000 1.295 142 I CA 0.591 61.890 61.300 -0.001 0.000 1.129 142 I CB 0.307 38.293 38.000 -0.024 0.000 1.008 142 I HN 0.114 nan 8.210 nan 0.000 0.413 143 G N 0.835 109.649 108.800 0.023 0.000 2.144 143 G HA2 0.074 4.032 3.960 -0.004 0.000 0.218 143 G HA3 0.074 4.032 3.960 -0.004 0.000 0.218 143 G C 0.653 175.575 174.900 0.035 0.000 0.988 143 G CA -0.221 44.899 45.100 0.033 0.000 0.659 143 G HN 1.508 nan 8.290 nan 0.000 0.522 144 G N -0.977 107.833 108.800 0.017 0.000 2.757 144 G HA2 0.165 4.123 3.960 -0.004 0.000 0.638 144 G HA3 0.165 4.123 3.960 -0.004 0.000 0.638 144 G C -0.885 173.936 174.900 -0.133 0.000 1.344 144 G CA 0.218 45.291 45.100 -0.044 0.000 0.855 144 G HN 0.592 nan 8.290 nan 0.000 0.537 145 P HA -0.062 nan 4.420 nan 0.000 0.215 145 P C 1.687 178.947 177.300 -0.066 0.000 1.157 145 P CA 2.009 65.005 63.100 -0.174 0.000 0.874 145 P CB -0.017 31.575 31.700 -0.180 0.000 0.790 146 E N -0.428 119.754 120.200 -0.031 0.000 2.070 146 E HA -0.154 4.194 4.350 -0.004 0.000 0.197 146 E C 2.084 178.682 176.600 -0.004 0.000 1.004 146 E CA 1.585 57.983 56.400 -0.004 0.000 0.805 146 E CB -0.628 29.079 29.700 0.012 0.000 0.744 146 E HN 0.247 nan 8.360 nan 0.000 0.451 147 S N 1.118 116.813 115.700 -0.007 0.000 2.368 147 S HA -0.132 4.336 4.470 -0.004 0.000 0.224 147 S C 1.960 176.555 174.600 -0.009 0.000 1.029 147 S CA 0.634 58.832 58.200 -0.002 0.000 0.988 147 S CB -0.253 62.948 63.200 0.002 0.000 0.838 147 S HN 0.141 nan 8.310 nan 0.000 0.462 148 L N 2.390 123.594 121.223 -0.031 0.000 2.013 148 L HA -0.115 4.223 4.340 -0.004 0.000 0.212 148 L C 2.158 179.020 176.870 -0.012 0.000 1.073 148 L CA 1.954 56.772 54.840 -0.037 0.000 0.753 148 L CB -0.633 41.376 42.059 -0.084 0.000 0.890 148 L HN 0.170 nan 8.230 nan 0.000 0.432 149 K N -0.779 119.616 120.400 -0.009 0.000 2.032 149 K HA -0.210 4.107 4.320 -0.004 0.000 0.209 149 K C 2.112 178.720 176.600 0.013 0.000 1.048 149 K CA 1.500 57.792 56.287 0.008 0.000 0.927 149 K CB -0.039 32.470 32.500 0.015 0.000 0.712 149 K HN 0.232 nan 8.250 nan 0.000 0.441 150 K N 0.609 121.015 120.400 0.011 0.000 2.097 150 K HA -0.129 4.189 4.320 -0.004 0.000 0.206 150 K C 1.957 178.568 176.600 0.018 0.000 1.049 150 K CA 1.182 57.476 56.287 0.012 0.000 0.933 150 K CB -0.074 32.433 32.500 0.011 0.000 0.717 150 K HN 0.270 nan 8.250 nan 0.000 0.442 151 E N 0.910 121.127 120.200 0.028 0.000 2.152 151 E HA -0.047 4.301 4.350 -0.004 0.000 0.192 151 E C 2.243 178.882 176.600 0.065 0.000 0.983 151 E CA 0.511 56.941 56.400 0.051 0.000 0.818 151 E CB -0.175 29.565 29.700 0.068 0.000 0.758 151 E HN 0.276 nan 8.360 nan 0.000 0.467 152 L N 0.617 121.876 121.223 0.060 0.000 2.056 152 L HA -0.127 4.211 4.340 -0.004 0.000 0.207 152 L C 2.504 179.377 176.870 0.004 0.000 1.078 152 L CA 0.869 55.738 54.840 0.049 0.000 0.749 152 L CB -0.348 41.737 42.059 0.043 0.000 0.901 152 L HN 0.002 nan 8.230 nan 0.000 0.433 153 R N 0.750 121.253 120.500 0.005 0.000 2.105 153 R HA -0.158 4.179 4.340 -0.004 0.000 0.239 153 R C 2.123 178.413 176.300 -0.016 0.000 1.135 153 R CA 1.235 57.331 56.100 -0.007 0.000 0.967 153 R CB -0.498 29.801 30.300 -0.002 0.000 0.861 153 R HN 0.427 nan 8.270 nan 0.000 0.442 154 K N 0.681 121.075 120.400 -0.010 0.000 2.211 154 K HA -0.073 4.245 4.320 -0.004 0.000 0.203 154 K C 1.923 178.499 176.600 -0.039 0.000 1.050 154 K CA 1.197 57.475 56.287 -0.015 0.000 0.945 154 K CB -0.144 32.356 32.500 -0.000 0.000 0.732 154 K HN 0.314 nan 8.250 nan 0.000 0.451 155 I N -3.717 116.816 120.570 -0.062 0.000 3.812 155 I HA 0.293 4.461 4.170 -0.004 0.000 0.320 155 I C 0.800 176.849 176.117 -0.112 0.000 1.276 155 I CA 0.301 61.529 61.300 -0.120 0.000 1.164 155 I CB 0.521 38.378 38.000 -0.238 0.000 1.009 155 I HN 0.141 nan 8.210 nan 0.000 0.431 156 G N 1.164 109.919 108.800 -0.075 0.000 2.159 156 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.227 156 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.227 156 G C -0.157 174.704 174.900 -0.066 0.000 0.986 156 G CA 0.158 45.218 45.100 -0.067 0.000 0.651 156 G HN 0.536 nan 8.290 nan 0.000 0.523 157 D N 0.704 121.067 120.400 -0.062 0.000 2.393 157 D HA 0.486 5.123 4.640 -0.004 0.000 0.232 157 D C 0.915 177.198 176.300 -0.027 0.000 1.192 157 D CA -0.311 53.660 54.000 -0.048 0.000 0.882 157 D CB 0.786 41.564 40.800 -0.037 0.000 1.038 157 D HN 0.203 nan 8.370 nan 0.000 0.499 158 E N 2.057 122.240 120.200 -0.029 0.000 2.444 158 E HA 0.117 4.465 4.350 -0.004 0.000 0.191 158 E C 0.984 177.579 176.600 -0.009 0.000 1.041 158 E CA 0.022 56.411 56.400 -0.018 0.000 0.883 158 E CB 0.764 30.450 29.700 -0.023 0.000 1.024 158 E HN 0.302 nan 8.360 nan 0.000 0.470 159 V N -0.964 118.948 119.914 -0.003 0.000 2.948 159 V HA 0.053 4.171 4.120 -0.004 0.000 0.234 159 V C 0.707 176.830 176.094 0.048 0.000 1.205 159 V CA 0.465 62.771 62.300 0.010 0.000 1.234 159 V CB 0.438 32.259 31.823 -0.003 0.000 1.020 159 V HN 0.058 nan 8.190 nan 0.000 0.491 160 T N 2.894 117.487 114.554 0.064 0.000 2.908 160 T HA 0.000 4.348 4.350 -0.004 0.000 0.301 160 T C 0.307 175.098 174.700 0.152 0.000 1.019 160 T CA 0.673 62.856 62.100 0.137 0.000 1.152 160 T CB -0.286 68.625 68.868 0.071 0.000 0.966 160 T HN 0.456 nan 8.240 nan 0.000 0.540 161 N N 4.102 122.956 118.700 0.258 0.000 2.844 161 N HA 0.220 4.958 4.740 -0.004 0.000 0.268 161 N C -2.890 172.757 175.510 0.228 0.000 1.574 161 N CA -1.857 51.292 53.050 0.165 0.000 0.838 161 N CB 0.840 39.368 38.487 0.069 0.000 1.177 161 N HN 0.269 nan 8.380 nan 0.000 0.495 162 P HA 0.177 nan 4.420 nan 0.000 0.276 162 P C -0.303 177.058 177.300 0.100 0.000 1.235 162 P CA 0.241 63.502 63.100 0.269 0.000 0.772 162 P CB 1.376 33.137 31.700 0.103 0.000 0.871 163 E N 1.460 121.705 120.200 0.076 0.000 2.500 163 E HA 0.145 4.492 4.350 -0.004 0.000 0.217 163 E C 0.357 176.966 176.600 0.014 0.000 0.848 163 E CA 0.007 56.423 56.400 0.027 0.000 1.217 163 E CB 0.646 30.358 29.700 0.020 0.000 1.217 163 E HN 0.382 nan 8.360 nan 0.000 0.573 164 R N -0.218 120.289 120.500 0.013 0.000 2.888 164 R HA 0.476 4.814 4.340 -0.004 0.000 0.264 164 R C -0.859 175.415 176.300 -0.043 0.000 1.045 164 R CA -0.739 55.389 56.100 0.047 0.000 0.962 164 R CB 1.403 31.760 30.300 0.094 0.000 1.210 164 R HN -0.165 nan 8.270 nan 0.000 0.479 165 F N 0.627 120.607 119.950 0.048 0.000 2.368 165 F HA 0.188 4.713 4.527 -0.003 0.000 0.308 165 F C 1.165 176.994 175.800 0.048 0.000 1.198 165 F CA -0.226 57.799 58.000 0.042 0.000 1.130 165 F CB 0.610 39.625 39.000 0.025 0.000 1.300 165 F HN 0.116 nan 8.300 nan 0.000 0.537 166 E N 2.125 122.476 120.200 0.251 0.000 2.331 166 E HA 0.134 4.482 4.350 -0.004 0.000 0.272 166 E C -1.844 174.843 176.600 0.145 0.000 1.036 166 E CA -1.490 55.006 56.400 0.159 0.000 0.864 166 E CB 0.937 30.712 29.700 0.126 0.000 1.035 166 E HN 0.223 nan 8.360 nan 0.000 0.408 167 P HA 0.106 nan 4.420 nan 0.000 0.261 167 P C 0.364 177.712 177.300 0.079 0.000 1.268 167 P CA 0.239 63.389 63.100 0.085 0.000 0.833 167 P CB 0.562 32.303 31.700 0.068 0.000 1.231 168 E N 0.882 121.139 120.200 0.094 0.000 2.160 168 E HA -0.163 4.185 4.350 -0.004 0.000 0.195 168 E C 1.830 178.467 176.600 0.063 0.000 0.991 168 E CA 1.164 57.611 56.400 0.079 0.000 0.810 168 E CB -1.100 28.656 29.700 0.094 0.000 0.742 168 E HN 0.296 nan 8.360 nan 0.000 0.466 169 L N -0.361 120.907 121.223 0.075 0.000 2.265 169 L HA -0.057 4.281 4.340 -0.004 0.000 0.215 169 L C 1.294 178.165 176.870 0.001 0.000 1.117 169 L CA 1.496 56.361 54.840 0.043 0.000 0.782 169 L CB -0.581 41.545 42.059 0.112 0.000 0.914 169 L HN -0.063 nan 8.230 nan 0.000 0.441 170 N N 0.408 119.127 118.700 0.031 0.000 2.381 170 N HA -0.091 4.647 4.740 -0.004 0.000 0.182 170 N C 0.262 175.787 175.510 0.025 0.000 1.025 170 N CA 0.841 53.907 53.050 0.025 0.000 0.888 170 N CB -0.196 38.313 38.487 0.036 0.000 0.965 170 N HN 0.583 nan 8.380 nan 0.000 0.438 171 E N 1.115 121.330 120.200 0.026 0.000 1.993 171 E HA 0.254 4.601 4.350 -0.004 0.000 0.271 171 E C -0.731 175.885 176.600 0.027 0.000 1.008 171 E CA -0.190 56.240 56.400 0.049 0.000 0.814 171 E CB 1.383 31.113 29.700 0.050 0.000 1.098 171 E HN -0.161 nan 8.360 nan 0.000 0.407 172 V N 3.690 123.624 119.914 0.033 0.000 2.588 172 V HA 0.269 4.386 4.120 -0.004 0.000 0.304 172 V C 0.030 176.095 176.094 -0.050 0.000 1.042 172 V CA -1.130 61.148 62.300 -0.037 0.000 0.877 172 V CB 1.981 33.736 31.823 -0.114 0.000 0.996 172 V HN 0.463 nan 8.190 nan 0.000 0.425 173 N N 4.829 123.469 118.700 -0.099 0.000 2.508 173 N HA 0.448 5.186 4.740 -0.004 0.000 0.285 173 N C -2.622 172.664 175.510 -0.373 0.000 1.144 173 N CA -1.524 51.383 53.050 -0.238 0.000 0.978 173 N CB 1.193 39.640 38.487 -0.067 0.000 1.180 173 N HN 0.380 nan 8.380 nan 0.000 0.484 174 P HA 0.049 nan 4.420 nan 0.000 0.265 174 P C 0.777 177.934 177.300 -0.240 0.000 1.193 174 P CA 0.548 63.404 63.100 -0.407 0.000 0.765 174 P CB 0.487 31.947 31.700 -0.400 0.000 0.823 175 G N 2.122 110.799 108.800 -0.205 0.000 2.284 175 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.230 175 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.230 175 G C 0.062 174.886 174.900 -0.128 0.000 1.021 175 G CA -0.261 44.751 45.100 -0.146 0.000 0.619 175 G HN 0.579 nan 8.290 nan 0.000 0.510 176 E N 0.786 120.903 120.200 -0.139 0.000 2.366 176 E HA 0.429 4.777 4.350 -0.004 0.000 0.266 176 E C 1.486 178.014 176.600 -0.120 0.000 1.051 176 E CA 0.475 56.807 56.400 -0.113 0.000 0.884 176 E CB 0.855 30.491 29.700 -0.107 0.000 1.006 176 E HN 0.415 nan 8.360 nan 0.000 0.417 177 T N -0.861 113.635 114.554 -0.095 0.000 3.001 177 T HA -0.049 4.299 4.350 -0.004 0.000 0.251 177 T C 0.600 175.240 174.700 -0.100 0.000 1.040 177 T CA -0.453 61.592 62.100 -0.092 0.000 0.985 177 T CB 0.066 68.897 68.868 -0.062 0.000 1.011 177 T HN 0.517 nan 8.240 nan 0.000 0.509 178 Q N 2.064 121.807 119.800 -0.096 0.000 2.283 178 Q HA 0.068 4.406 4.340 -0.004 0.000 0.301 178 Q C -0.640 175.236 176.000 -0.207 0.000 1.063 178 Q CA 0.376 56.119 55.803 -0.099 0.000 0.952 178 Q CB -0.262 28.435 28.738 -0.069 0.000 1.166 178 Q HN 0.314 nan 8.270 nan 0.000 0.381 179 D N 0.945 121.196 120.400 -0.249 0.000 2.772 179 D HA -0.162 4.476 4.640 -0.004 0.000 0.233 179 D C -0.491 175.042 176.300 -1.279 0.000 1.143 179 D CA 1.635 55.183 54.000 -0.752 0.000 0.700 179 D CB -1.605 38.870 40.800 -0.542 0.000 1.076 179 D HN 0.863 nan 8.370 nan 0.000 0.430 180 T N -4.094 110.114 114.554 -0.578 0.000 2.942 180 T HA 0.732 5.080 4.350 -0.004 0.000 0.289 180 T C 0.003 174.752 174.700 0.080 0.000 1.044 180 T CA -0.410 61.506 62.100 -0.308 0.000 1.023 180 T CB 3.315 72.090 68.868 -0.155 0.000 1.123 180 T HN 0.053 nan 8.240 nan 0.000 0.512 181 S N -0.457 115.355 115.700 0.187 0.000 2.843 181 S HA 0.828 5.295 4.470 -0.004 0.000 0.301 181 S C -0.937 173.762 174.600 0.165 0.000 1.206 181 S CA -0.237 58.085 58.200 0.204 0.000 0.875 181 S CB 1.140 64.508 63.200 0.281 0.000 1.248 181 S HN 1.390 nan 8.310 nan 0.000 0.555 182 T N -0.968 113.660 114.554 0.122 0.000 2.930 182 T HA 0.779 5.127 4.350 -0.004 0.000 0.290 182 T C 1.177 175.924 174.700 0.078 0.000 1.052 182 T CA -0.085 62.091 62.100 0.127 0.000 1.017 182 T CB 1.091 69.992 68.868 0.056 0.000 1.137 182 T HN 0.902 nan 8.240 nan 0.000 0.511 183 A N 0.751 123.617 122.820 0.077 0.000 1.908 183 A HA -0.057 4.261 4.320 -0.004 0.000 0.218 183 A C 2.415 180.002 177.584 0.004 0.000 1.181 183 A CA 1.734 53.797 52.037 0.044 0.000 0.627 183 A CB -0.890 18.146 19.000 0.060 0.000 0.818 183 A HN 0.920 nan 8.150 nan 0.000 0.445 184 R N -0.554 119.874 120.500 -0.119 0.000 2.073 184 R HA -0.122 4.216 4.340 -0.004 0.000 0.234 184 R C 2.332 178.409 176.300 -0.371 0.000 1.134 184 R CA 1.498 57.274 56.100 -0.539 0.000 0.952 184 R CB -0.369 29.600 30.300 -0.552 0.000 0.850 184 R HN 0.467 nan 8.270 nan 0.000 0.433 185 A N 0.820 123.534 122.820 -0.176 0.000 1.897 185 A HA -0.068 4.250 4.320 -0.004 0.000 0.215 185 A C 2.200 179.745 177.584 -0.066 0.000 1.181 185 A CA 0.878 52.847 52.037 -0.113 0.000 0.620 185 A CB -0.435 18.535 19.000 -0.051 0.000 0.821 185 A HN 0.305 nan 8.150 nan 0.000 0.443 186 L N -0.684 120.525 121.223 -0.024 0.000 2.046 186 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 186 L C 3.128 180.001 176.870 0.005 0.000 1.077 186 L CA 1.105 55.946 54.840 0.001 0.000 0.747 186 L CB -0.615 41.458 42.059 0.023 0.000 0.896 186 L HN 0.447 nan 8.230 nan 0.000 0.432 187 A N -0.231 122.594 122.820 0.008 0.000 1.877 187 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 187 A C 2.361 179.957 177.584 0.020 0.000 1.186 187 A CA 2.443 54.516 52.037 0.060 0.000 0.620 187 A CB -0.982 18.154 19.000 0.226 0.000 0.822 187 A HN 0.401 nan 8.150 nan 0.000 0.443 188 T N -0.088 114.427 114.554 -0.066 0.000 2.746 188 T HA -0.099 4.249 4.350 -0.004 0.000 0.267 188 T C 2.235 176.891 174.700 -0.074 0.000 1.039 188 T CA 1.678 63.727 62.100 -0.084 0.000 1.142 188 T CB -0.303 68.469 68.868 -0.161 0.000 0.866 188 T HN 0.451 nan 8.240 nan 0.000 0.444 189 S N 1.156 116.822 115.700 -0.057 0.000 2.383 189 S HA 0.010 4.478 4.470 -0.004 0.000 0.227 189 S C 1.921 176.557 174.600 0.060 0.000 1.026 189 S CA 0.505 58.677 58.200 -0.047 0.000 0.981 189 S CB -0.425 62.791 63.200 0.027 0.000 0.818 189 S HN 0.263 nan 8.310 nan 0.000 0.472 190 L N 2.115 123.396 121.223 0.096 0.000 2.017 190 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 190 L C 2.422 179.353 176.870 0.101 0.000 1.073 190 L CA 1.911 56.836 54.840 0.141 0.000 0.745 190 L CB -0.871 41.237 42.059 0.083 0.000 0.894 190 L HN 0.319 nan 8.230 nan 0.000 0.432 191 Q N -0.753 119.067 119.800 0.034 0.000 2.096 191 Q HA -0.257 4.080 4.340 -0.004 0.000 0.204 191 Q C 2.116 178.103 176.000 -0.021 0.000 0.982 191 Q CA 2.066 57.872 55.803 0.006 0.000 0.850 191 Q CB -0.249 28.488 28.738 -0.002 0.000 0.901 191 Q HN 0.657 nan 8.270 nan 0.000 0.422 192 A N 0.067 122.826 122.820 -0.100 0.000 1.883 192 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 192 A C 1.710 179.161 177.584 -0.221 0.000 1.186 192 A CA 1.553 53.455 52.037 -0.225 0.000 0.624 192 A CB -0.882 17.875 19.000 -0.406 0.000 0.822 192 A HN 0.485 nan 8.150 nan 0.000 0.444 193 F N -0.431 119.524 119.950 0.007 0.000 2.187 193 F HA 0.118 4.641 4.527 -0.007 0.000 0.295 193 F C 2.702 178.522 175.800 0.032 0.000 1.091 193 F CA 0.896 58.907 58.000 0.019 0.000 1.308 193 F CB -0.469 38.543 39.000 0.021 0.000 1.030 193 F HN 0.250 nan 8.300 nan 0.000 0.487 194 A N -0.919 122.031 122.820 0.216 0.000 1.984 194 A HA 0.198 4.516 4.320 -0.004 0.000 0.214 194 A C 1.883 179.544 177.584 0.128 0.000 1.173 194 A CA 0.917 53.054 52.037 0.168 0.000 0.673 194 A CB -0.345 18.750 19.000 0.160 0.000 0.830 194 A HN 0.370 nan 8.150 nan 0.000 0.453 195 L N -1.509 119.763 121.223 0.082 0.000 2.803 195 L HA 0.205 4.543 4.340 -0.004 0.000 0.246 195 L C 0.919 177.809 176.870 0.034 0.000 1.100 195 L CA -0.088 54.789 54.840 0.062 0.000 0.919 195 L CB 0.007 42.084 42.059 0.029 0.000 1.285 195 L HN 0.189 nan 8.230 nan 0.000 0.522 196 E N 0.943 121.150 120.200 0.012 0.000 4.111 196 E HA 0.036 4.384 4.350 -0.004 0.000 0.312 196 E C 0.118 176.716 176.600 -0.003 0.000 1.208 196 E CA 0.073 56.466 56.400 -0.011 0.000 1.785 196 E CB 0.274 29.946 29.700 -0.047 0.000 1.660 196 E HN 0.138 nan 8.360 nan 0.000 0.734 197 D N -0.116 120.272 120.400 -0.020 0.000 2.350 197 D HA -0.020 4.618 4.640 -0.004 0.000 0.213 197 D C 1.083 177.378 176.300 -0.007 0.000 1.031 197 D CA 0.205 54.199 54.000 -0.010 0.000 0.861 197 D CB 0.085 40.876 40.800 -0.015 0.000 0.926 197 D HN 0.013 nan 8.370 nan 0.000 0.520 198 K N 0.210 120.592 120.400 -0.030 0.000 2.211 198 K HA 0.109 4.426 4.320 -0.004 0.000 0.204 198 K C 0.725 177.365 176.600 0.068 0.000 1.047 198 K CA 0.661 56.932 56.287 -0.026 0.000 0.935 198 K CB 0.038 32.436 32.500 -0.171 0.000 0.728 198 K HN 0.241 nan 8.250 nan 0.000 0.452 199 L N 1.060 122.338 121.223 0.090 0.000 2.370 199 L HA 0.399 4.737 4.340 -0.004 0.000 0.266 199 L C -2.373 174.533 176.870 0.060 0.000 1.002 199 L CA -2.622 52.281 54.840 0.104 0.000 0.818 199 L CB 2.050 44.200 42.059 0.152 0.000 1.325 199 L HN -0.099 nan 8.230 nan 0.000 0.418 200 P HA 0.009 nan 4.420 nan 0.000 0.272 200 P C 0.578 177.890 177.300 0.019 0.000 1.223 200 P CA -0.108 63.007 63.100 0.026 0.000 0.784 200 P CB 1.130 32.842 31.700 0.020 0.000 0.923 201 S N 1.861 117.567 115.700 0.010 0.000 2.393 201 S HA -0.277 4.191 4.470 -0.004 0.000 0.234 201 S C 1.467 176.057 174.600 -0.015 0.000 1.064 201 S CA 2.382 60.583 58.200 0.001 0.000 1.088 201 S CB -0.611 62.587 63.200 -0.005 0.000 0.939 201 S HN 0.554 nan 8.310 nan 0.000 0.448 202 E N 1.157 121.343 120.200 -0.023 0.000 2.072 202 E HA -0.059 4.289 4.350 -0.004 0.000 0.191 202 E C 2.165 178.726 176.600 -0.065 0.000 0.985 202 E CA 1.239 57.612 56.400 -0.046 0.000 0.801 202 E CB -0.235 29.443 29.700 -0.038 0.000 0.750 202 E HN 0.587 nan 8.360 nan 0.000 0.452 203 K N 0.400 120.779 120.400 -0.034 0.000 2.103 203 K HA 0.024 4.342 4.320 -0.004 0.000 0.204 203 K C 2.287 178.871 176.600 -0.026 0.000 1.052 203 K CA 0.694 56.962 56.287 -0.032 0.000 0.945 203 K CB -0.069 32.442 32.500 0.018 0.000 0.722 203 K HN -0.052 nan 8.250 nan 0.000 0.443 204 R N 1.267 121.771 120.500 0.007 0.000 2.091 204 R HA -0.183 4.155 4.340 -0.004 0.000 0.238 204 R C 2.079 178.377 176.300 -0.004 0.000 1.136 204 R CA 1.599 57.720 56.100 0.035 0.000 0.959 204 R CB 0.024 30.353 30.300 0.049 0.000 0.856 204 R HN 0.033 nan 8.270 nan 0.000 0.437 205 E N 0.208 120.376 120.200 -0.054 0.000 2.208 205 E HA -0.070 4.277 4.350 -0.004 0.000 0.193 205 E C 1.774 178.253 176.600 -0.202 0.000 0.988 205 E CA 0.724 57.064 56.400 -0.100 0.000 0.828 205 E CB -0.045 29.593 29.700 -0.103 0.000 0.763 205 E HN 0.307 nan 8.360 nan 0.000 0.478 206 L N -0.258 120.792 121.223 -0.288 0.000 1.994 206 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 206 L C 2.335 178.816 176.870 -0.649 0.000 1.071 206 L CA 1.033 55.499 54.840 -0.623 0.000 0.745 206 L CB -0.516 41.130 42.059 -0.689 0.000 0.892 206 L HN 0.271 nan 8.230 nan 0.000 0.431 207 L N 0.155 121.243 121.223 -0.225 0.000 2.012 207 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 207 L C 2.314 179.245 176.870 0.103 0.000 1.073 207 L CA 1.848 56.744 54.840 0.094 0.000 0.748 207 L CB -0.408 41.730 42.059 0.131 0.000 0.891 207 L HN 0.104 nan 8.230 nan 0.000 0.431 208 I N -0.310 120.288 120.570 0.047 0.000 2.226 208 I HA -0.310 3.858 4.170 -0.004 0.000 0.245 208 I C 2.239 178.378 176.117 0.038 0.000 1.100 208 I CA 1.795 63.154 61.300 0.099 0.000 1.374 208 I CB -0.454 37.612 38.000 0.109 0.000 1.057 208 I HN 0.443 nan 8.210 nan 0.000 0.413 209 D N 0.189 120.536 120.400 -0.088 0.000 2.097 209 D HA -0.242 4.396 4.640 -0.004 0.000 0.195 209 D C 2.075 178.382 176.300 0.011 0.000 0.989 209 D CA 1.426 55.359 54.000 -0.112 0.000 0.827 209 D CB -0.074 40.580 40.800 -0.244 0.000 0.966 209 D HN 0.233 nan 8.370 nan 0.000 0.456 210 W N 0.508 121.815 121.300 0.012 0.000 2.335 210 W HA -0.119 4.545 4.660 0.006 0.000 0.311 210 W C 2.396 178.921 176.519 0.010 0.000 1.213 210 W CA 0.694 58.044 57.345 0.010 0.000 1.274 210 W CB -1.084 28.381 29.460 0.008 0.000 1.148 210 W HN 0.218 nan 8.180 nan 0.000 0.498 211 M N -0.150 119.606 119.600 0.261 0.000 2.200 211 M HA -0.155 4.322 4.480 -0.004 0.000 0.265 211 M C 2.028 178.409 176.300 0.136 0.000 1.066 211 M CA 1.421 56.825 55.300 0.172 0.000 1.127 211 M CB -0.566 32.135 32.600 0.168 0.000 1.379 211 M HN -0.131 nan 8.290 nan 0.000 0.420 212 K N 0.297 120.775 120.400 0.131 0.000 2.103 212 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 212 K C 1.476 178.118 176.600 0.070 0.000 1.048 212 K CA 1.178 57.524 56.287 0.098 0.000 0.930 212 K CB -0.106 32.417 32.500 0.038 0.000 0.716 212 K HN 0.364 nan 8.250 nan 0.000 0.444 213 R N 1.187 121.731 120.500 0.073 0.000 2.391 213 R HA 0.056 4.393 4.340 -0.004 0.000 0.249 213 R C 0.109 176.416 176.300 0.011 0.000 0.957 213 R CA -0.365 55.765 56.100 0.051 0.000 1.093 213 R CB -0.254 30.091 30.300 0.074 0.000 1.156 213 R HN 0.120 nan 8.270 nan 0.000 0.526 214 N N 1.356 120.063 118.700 0.012 0.000 2.407 214 N HA -0.094 4.644 4.740 -0.004 0.000 0.250 214 N C 1.090 176.540 175.510 -0.100 0.000 1.236 214 N CA 0.703 53.723 53.050 -0.051 0.000 0.879 214 N CB 1.069 39.548 38.487 -0.013 0.000 1.088 214 N HN 0.101 nan 8.380 nan 0.000 0.450 215 T N -1.938 112.488 114.554 -0.213 0.000 3.022 215 T HA -0.007 4.341 4.350 -0.004 0.000 0.250 215 T C 1.317 175.957 174.700 -0.099 0.000 1.060 215 T CA 0.812 62.792 62.100 -0.200 0.000 1.013 215 T CB -0.495 68.132 68.868 -0.402 0.000 0.982 215 T HN 0.570 nan 8.240 nan 0.000 0.508 216 T N -1.954 112.555 114.554 -0.077 0.000 3.086 216 T HA 0.374 4.721 4.350 -0.004 0.000 0.250 216 T C 1.654 176.348 174.700 -0.009 0.000 1.074 216 T CA 0.331 62.421 62.100 -0.017 0.000 0.988 216 T CB 0.001 68.871 68.868 0.002 0.000 0.988 216 T HN 0.392 nan 8.240 nan 0.000 0.530 217 G N 0.544 109.335 108.800 -0.015 0.000 3.575 217 G HA2 0.222 4.180 3.960 -0.004 0.000 0.273 217 G HA3 0.222 4.180 3.960 -0.004 0.000 0.273 217 G C 0.526 175.424 174.900 -0.002 0.000 1.053 217 G CA -0.286 44.807 45.100 -0.011 0.000 0.803 217 G HN 0.271 nan 8.290 nan 0.000 0.528 218 D N 1.462 121.864 120.400 0.004 0.000 2.218 218 D HA -0.061 4.577 4.640 -0.004 0.000 0.204 218 D C 2.361 178.666 176.300 0.008 0.000 0.976 218 D CA 1.186 55.193 54.000 0.010 0.000 0.853 218 D CB 0.177 40.986 40.800 0.016 0.000 0.939 218 D HN 0.371 nan 8.370 nan 0.000 0.481 219 A N -0.721 122.103 122.820 0.006 0.000 2.308 219 A HA 0.275 4.592 4.320 -0.004 0.000 0.217 219 A C 1.341 178.915 177.584 -0.017 0.000 1.216 219 A CA -0.056 51.983 52.037 0.004 0.000 0.864 219 A CB 0.127 19.140 19.000 0.022 0.000 0.902 219 A HN 0.087 nan 8.150 nan 0.000 0.499 220 L N -1.829 119.378 121.223 -0.026 0.000 2.666 220 L HA 0.389 4.726 4.340 -0.004 0.000 0.213 220 L C 1.754 178.597 176.870 -0.044 0.000 1.734 220 L CA -0.504 54.307 54.840 -0.049 0.000 2.979 220 L CB -0.551 41.471 42.059 -0.062 0.000 2.784 220 L HN 0.125 nan 8.230 nan 0.000 0.797 221 I N 0.091 120.637 120.570 -0.039 0.000 2.194 221 I HA -0.286 3.881 4.170 -0.004 0.000 0.246 221 I C 2.740 178.847 176.117 -0.016 0.000 1.093 221 I CA 1.467 62.749 61.300 -0.030 0.000 1.355 221 I CB -0.292 37.700 38.000 -0.014 0.000 1.046 221 I HN 0.371 nan 8.210 nan 0.000 0.413 222 R N 0.524 121.025 120.500 0.003 0.000 2.127 222 R HA -0.146 4.192 4.340 -0.004 0.000 0.238 222 R C 2.226 178.523 176.300 -0.004 0.000 1.134 222 R CA 1.450 57.560 56.100 0.018 0.000 0.975 222 R CB -0.421 29.896 30.300 0.028 0.000 0.865 222 R HN 0.378 nan 8.270 nan 0.000 0.447 223 A N 0.039 122.848 122.820 -0.018 0.000 2.206 223 A HA 0.056 4.373 4.320 -0.004 0.000 0.211 223 A C 1.776 179.330 177.584 -0.049 0.000 1.158 223 A CA 1.174 53.196 52.037 -0.025 0.000 0.761 223 A CB 0.006 18.995 19.000 -0.019 0.000 0.801 223 A HN 0.428 nan 8.150 nan 0.000 0.473 224 G N -0.536 108.223 108.800 -0.069 0.000 3.324 224 G HA2 0.404 4.362 3.960 -0.004 0.000 0.251 224 G HA3 0.404 4.362 3.960 -0.004 0.000 0.251 224 G C 0.362 175.155 174.900 -0.178 0.000 1.072 224 G CA 0.694 45.732 45.100 -0.103 0.000 0.787 224 G HN 0.715 nan 8.290 nan 0.000 0.537 225 V N -2.078 117.721 119.914 -0.192 0.000 2.850 225 V HA 0.761 4.879 4.120 -0.004 0.000 0.315 225 V C -2.502 173.373 176.094 -0.366 0.000 1.064 225 V CA -2.639 59.433 62.300 -0.380 0.000 0.979 225 V CB 1.605 33.276 31.823 -0.253 0.000 1.039 225 V HN -0.089 nan 8.190 nan 0.000 0.452 226 P HA 0.305 nan 4.420 nan 0.000 0.273 226 P C -0.533 176.738 177.300 -0.048 0.000 1.250 226 P CA -0.317 62.594 63.100 -0.315 0.000 0.793 226 P CB 0.330 31.820 31.700 -0.349 0.000 1.011 227 E N 0.005 120.231 120.200 0.044 0.000 2.442 227 E HA 0.306 4.654 4.350 -0.004 0.000 0.262 227 E C 1.337 178.074 176.600 0.228 0.000 1.004 227 E CA 1.797 58.263 56.400 0.110 0.000 0.928 227 E CB -0.476 29.268 29.700 0.073 0.000 0.937 227 E HN 0.695 nan 8.360 nan 0.000 0.446 228 G N 2.295 111.220 108.800 0.207 0.000 2.176 228 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.253 228 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.253 228 G C -0.515 174.540 174.900 0.259 0.000 0.979 228 G CA 0.026 45.245 45.100 0.199 0.000 0.641 228 G HN 0.404 nan 8.290 nan 0.000 0.530 229 W N 1.901 123.234 121.300 0.055 0.000 2.322 229 W HA 0.641 5.303 4.660 0.004 0.000 0.307 229 W C 0.629 177.213 176.519 0.109 0.000 1.220 229 W CA -0.738 56.659 57.345 0.087 0.000 1.210 229 W CB 0.643 30.145 29.460 0.069 0.000 1.223 229 W HN 0.101 nan 8.180 nan 0.000 0.511 230 E N 1.711 122.096 120.200 0.309 0.000 2.283 230 E HA 0.380 4.728 4.350 -0.004 0.000 0.278 230 E C -0.956 175.901 176.600 0.427 0.000 1.027 230 E CA -0.429 56.141 56.400 0.283 0.000 0.843 230 E CB 1.543 31.339 29.700 0.159 0.000 1.062 230 E HN 0.093 nan 8.360 nan 0.000 0.401 231 V N 2.048 122.153 119.914 0.318 0.000 2.588 231 V HA 0.525 4.642 4.120 -0.004 0.000 0.304 231 V C -0.531 175.728 176.094 0.275 0.000 1.042 231 V CA -0.773 61.703 62.300 0.293 0.000 0.877 231 V CB 1.692 33.626 31.823 0.184 0.000 0.996 231 V HN 0.730 nan 8.190 nan 0.000 0.425 232 A N 4.348 127.358 122.820 0.317 0.000 2.285 232 A HA 0.791 5.108 4.320 -0.004 0.000 0.310 232 A C -0.607 177.063 177.584 0.145 0.000 1.266 232 A CA -0.494 51.690 52.037 0.245 0.000 0.832 232 A CB 0.486 19.699 19.000 0.355 0.000 1.163 232 A HN 0.879 nan 8.150 nan 0.000 0.499 233 D N 1.613 122.073 120.400 0.100 0.000 2.547 233 D HA 0.620 5.258 4.640 -0.004 0.000 0.231 233 D C -1.012 175.311 176.300 0.038 0.000 1.099 233 D CA -0.646 53.388 54.000 0.057 0.000 0.901 233 D CB 1.989 42.811 40.800 0.036 0.000 1.478 233 D HN 0.203 nan 8.370 nan 0.000 0.471 234 K N 0.470 120.880 120.400 0.017 0.000 2.471 234 K HA 0.396 4.714 4.320 -0.004 0.000 0.252 234 K C -0.695 175.892 176.600 -0.021 0.000 0.938 234 K CA -0.407 55.880 56.287 -0.001 0.000 0.796 234 K CB 1.538 34.036 32.500 -0.004 0.000 1.161 234 K HN 0.583 nan 8.250 nan 0.000 0.425 235 T N -0.069 114.467 114.554 -0.031 0.000 2.847 235 T HA 0.834 5.182 4.350 -0.004 0.000 0.279 235 T C 0.352 175.017 174.700 -0.058 0.000 0.984 235 T CA -0.608 61.459 62.100 -0.056 0.000 0.988 235 T CB 1.533 70.364 68.868 -0.062 0.000 1.040 235 T HN 0.592 nan 8.240 nan 0.000 0.528 236 G N -1.024 107.722 108.800 -0.089 0.000 2.718 236 G HA2 0.719 4.677 3.960 -0.004 0.000 0.295 236 G HA3 0.719 4.677 3.960 -0.004 0.000 0.295 236 G C -1.687 173.123 174.900 -0.149 0.000 1.421 236 G CA -0.681 44.373 45.100 -0.077 0.000 0.902 236 G HN 1.113 nan 8.290 nan 0.000 0.501 237 A N -0.356 122.395 122.820 -0.116 0.000 2.459 237 A HA 0.984 5.302 4.320 -0.004 0.000 0.296 237 A C -0.003 177.574 177.584 -0.011 0.000 1.039 237 A CA 0.085 52.043 52.037 -0.132 0.000 0.698 237 A CB 1.799 20.731 19.000 -0.113 0.000 1.261 237 A HN 2.038 nan 8.150 nan 0.000 0.405 241 Y N 0.258 120.588 120.300 0.049 0.000 3.589 241 Y HA -0.108 4.440 4.550 -0.004 0.000 0.218 241 Y C 1.567 177.523 175.900 0.093 0.000 1.234 241 Y CA 1.779 59.913 58.100 0.056 0.000 1.576 241 Y CB -1.694 36.788 38.460 0.037 0.000 1.487 241 Y HN 2.306 nan 8.280 nan 0.000 0.616 242 G N -0.066 108.841 108.800 0.179 0.000 2.283 242 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.280 242 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.280 242 G C 0.218 175.262 174.900 0.241 0.000 1.029 242 G CA 0.469 45.707 45.100 0.230 0.000 0.840 242 G HN 0.571 nan 8.290 nan 0.000 0.505 243 T N -0.021 114.651 114.554 0.196 0.000 2.834 243 T HA 0.484 4.831 4.350 -0.004 0.000 0.298 243 T C 0.468 175.144 174.700 -0.040 0.000 0.966 243 T CA 0.380 62.552 62.100 0.120 0.000 1.141 243 T CB 1.208 70.153 68.868 0.129 0.000 0.905 243 T HN 0.560 nan 8.240 nan 0.000 0.535 244 R N 2.999 123.417 120.500 -0.136 0.000 2.510 244 R HA 0.373 4.710 4.340 -0.004 0.000 0.294 244 R C -1.338 174.811 176.300 -0.251 0.000 1.056 244 R CA -0.529 55.356 56.100 -0.357 0.000 0.918 244 R CB 0.589 30.579 30.300 -0.518 0.000 1.187 244 R HN 0.742 nan 8.270 nan 0.000 0.437 245 N N 1.671 120.236 118.700 -0.224 0.000 2.262 245 N HA 0.497 5.234 4.740 -0.004 0.000 0.295 245 N C -1.899 173.527 175.510 -0.140 0.000 1.161 245 N CA -0.941 52.008 53.050 -0.170 0.000 0.767 245 N CB 2.065 40.489 38.487 -0.104 0.000 1.499 245 N HN 0.404 nan 8.380 nan 0.000 0.476 246 D N 1.262 121.593 120.400 -0.116 0.000 2.977 246 D HA 0.384 5.022 4.640 -0.004 0.000 0.220 246 D C -1.356 174.910 176.300 -0.056 0.000 1.267 246 D CA -0.473 53.480 54.000 -0.078 0.000 0.884 246 D CB 1.327 42.080 40.800 -0.077 0.000 1.667 246 D HN 0.482 nan 8.370 nan 0.000 0.536 247 I N -0.001 120.550 120.570 -0.031 0.000 2.530 247 I HA 1.006 5.174 4.170 -0.004 0.000 0.297 247 I C -0.900 175.219 176.117 0.004 0.000 1.011 247 I CA -0.826 60.467 61.300 -0.012 0.000 1.107 247 I CB 2.094 40.093 38.000 -0.002 0.000 1.285 247 I HN 0.416 nan 8.210 nan 0.000 0.436 248 A N 5.729 128.552 122.820 0.005 0.000 2.612 248 A HA 0.779 5.097 4.320 -0.004 0.000 0.293 248 A C -1.376 176.187 177.584 -0.036 0.000 1.075 248 A CA -0.588 51.454 52.037 0.008 0.000 0.680 248 A CB 1.687 20.699 19.000 0.019 0.000 1.279 248 A HN 0.576 nan 8.150 nan 0.000 0.411 249 I N 2.251 122.777 120.570 -0.073 0.000 2.354 249 I HA 0.502 4.670 4.170 -0.004 0.000 0.292 249 I C -0.111 175.797 176.117 -0.348 0.000 0.989 249 I CA -0.419 60.693 61.300 -0.314 0.000 1.188 249 I CB 0.902 38.611 38.000 -0.485 0.000 1.342 249 I HN 0.696 nan 8.210 nan 0.000 0.457 250 I N 2.014 122.355 120.570 -0.381 0.000 2.509 250 I HA 0.580 4.747 4.170 -0.004 0.000 0.293 250 I C -1.501 174.451 176.117 -0.275 0.000 1.020 250 I CA -0.640 60.610 61.300 -0.083 0.000 1.088 250 I CB 2.760 40.889 38.000 0.214 0.000 1.267 250 I HN 0.427 nan 8.210 nan 0.000 0.430 251 W N 6.272 127.546 121.300 -0.043 0.000 2.411 251 W HA 0.402 5.054 4.660 -0.014 0.000 0.317 251 W C -2.473 173.721 176.519 -0.541 0.000 1.030 251 W CA -1.580 55.631 57.345 -0.224 0.000 1.239 251 W CB 2.067 31.441 29.460 -0.144 0.000 1.304 251 W HN 0.324 nan 8.180 nan 0.000 0.437 255 K N 0.602 120.920 120.400 -0.136 0.000 2.371 255 K HA 0.573 4.890 4.320 -0.004 0.000 0.251 255 K C -0.530 176.009 176.600 -0.103 0.000 0.934 255 K CA 0.212 56.447 56.287 -0.087 0.000 0.798 255 K CB 1.640 34.109 32.500 -0.052 0.000 1.204 255 K HN 0.325 nan 8.250 nan 0.000 0.427 256 G N 2.334 111.097 108.800 -0.061 0.000 2.479 256 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.686 256 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.686 256 G C -1.456 173.423 174.900 -0.035 0.000 1.295 256 G CA -0.940 44.127 45.100 -0.055 0.000 0.922 256 G HN 0.604 nan 8.290 nan 0.000 0.582 257 D N 1.776 122.153 120.400 -0.039 0.000 2.362 257 D HA 0.483 5.121 4.640 -0.004 0.000 0.242 257 D C -1.361 174.864 176.300 -0.124 0.000 1.132 257 D CA -0.331 53.649 54.000 -0.034 0.000 0.907 257 D CB 0.747 41.526 40.800 -0.035 0.000 1.195 257 D HN 0.348 nan 8.370 nan 0.000 0.429 258 P HA 0.041 nan 4.420 nan 0.000 0.272 258 P C -0.601 176.492 177.300 -0.345 0.000 1.223 258 P CA -0.304 62.467 63.100 -0.548 0.000 0.784 258 P CB 0.674 31.795 31.700 -0.965 0.000 0.923 259 V N 2.756 122.470 119.914 -0.333 0.000 2.398 259 V HA 0.178 4.295 4.120 -0.004 0.000 0.286 259 V C 0.423 176.401 176.094 -0.193 0.000 1.026 259 V CA -0.698 61.498 62.300 -0.174 0.000 0.868 259 V CB 1.816 33.619 31.823 -0.034 0.000 0.982 259 V HN 0.254 nan 8.190 nan 0.000 0.443 260 V N 6.337 126.176 119.914 -0.125 0.000 2.439 260 V HA 0.532 4.650 4.120 -0.004 0.000 0.282 260 V C -0.307 175.776 176.094 -0.018 0.000 1.039 260 V CA -0.460 61.798 62.300 -0.070 0.000 0.913 260 V CB 1.394 33.217 31.823 -0.001 0.000 0.983 260 V HN 0.631 nan 8.190 nan 0.000 0.460 261 L N 4.676 125.898 121.223 -0.003 0.000 2.464 261 L HA 0.911 5.248 4.340 -0.004 0.000 0.266 261 L C -0.362 176.523 176.870 0.026 0.000 0.965 261 L CA -0.428 54.415 54.840 0.006 0.000 0.833 261 L CB 1.794 43.843 42.059 -0.017 0.000 1.296 261 L HN 0.744 nan 8.230 nan 0.000 0.405 262 A N 4.590 127.439 122.820 0.048 0.000 2.330 262 A HA 0.817 5.135 4.320 -0.004 0.000 0.313 262 A C -1.461 176.091 177.584 -0.053 0.000 1.124 262 A CA -0.520 51.521 52.037 0.007 0.000 0.774 262 A CB 1.563 20.584 19.000 0.034 0.000 1.198 262 A HN 0.553 nan 8.150 nan 0.000 0.465 263 V N 4.517 124.369 119.914 -0.104 0.000 2.349 263 V HA 0.391 4.508 4.120 -0.004 0.000 0.284 263 V C -0.354 175.598 176.094 -0.237 0.000 1.014 263 V CA -0.153 62.046 62.300 -0.168 0.000 0.826 263 V CB 0.747 32.487 31.823 -0.139 0.000 1.009 263 V HN 0.782 nan 8.190 nan 0.000 0.431 264 L N 4.056 125.048 121.223 -0.385 0.000 2.330 264 L HA 0.940 5.278 4.340 -0.004 0.000 0.271 264 L C 0.128 176.561 176.870 -0.728 0.000 1.013 264 L CA -0.368 54.107 54.840 -0.609 0.000 0.816 264 L CB 2.214 43.704 42.059 -0.949 0.000 1.287 264 L HN 0.749 nan 8.230 nan 0.000 0.435 265 S N 0.220 115.605 115.700 -0.525 0.000 2.550 265 S HA 0.869 5.337 4.470 -0.004 0.000 0.270 265 S C -0.854 173.833 174.600 0.145 0.000 1.145 265 S CA -0.490 57.601 58.200 -0.182 0.000 0.852 265 S CB 2.077 65.222 63.200 -0.090 0.000 1.119 265 S HN 0.829 nan 8.310 nan 0.000 0.465 266 S N 0.942 116.855 115.700 0.355 0.000 2.643 266 S HA 0.838 5.306 4.470 -0.004 0.000 0.270 266 S C -1.157 173.593 174.600 0.250 0.000 1.166 266 S CA -1.137 57.254 58.200 0.317 0.000 0.815 266 S CB 1.513 64.928 63.200 0.359 0.000 1.139 266 S HN 1.011 nan 8.310 nan 0.000 0.472 267 R N -0.608 120.032 120.500 0.232 0.000 2.885 267 R HA 0.514 4.851 4.340 -0.004 0.000 0.260 267 R C -0.549 175.892 176.300 0.235 0.000 1.107 267 R CA -0.849 55.372 56.100 0.202 0.000 0.978 267 R CB 0.599 31.006 30.300 0.178 0.000 1.227 267 R HN 0.587 nan 8.270 nan 0.000 0.473 268 D N 0.700 121.215 120.400 0.192 0.000 2.249 268 D HA 0.030 4.668 4.640 -0.004 0.000 0.205 268 D C -0.321 176.157 176.300 0.296 0.000 0.962 268 D CA 1.286 55.410 54.000 0.206 0.000 0.860 268 D CB 0.402 41.275 40.800 0.121 0.000 0.955 268 D HN 0.109 nan 8.370 nan 0.000 0.505 269 K N 0.642 121.139 120.400 0.162 0.000 2.182 269 K HA 0.213 4.531 4.320 -0.004 0.000 0.262 269 K C 0.923 177.281 176.600 -0.404 0.000 0.957 269 K CA -0.492 55.778 56.287 -0.029 0.000 0.842 269 K CB 2.594 35.077 32.500 -0.028 0.000 1.099 269 K HN -0.264 nan 8.250 nan 0.000 0.438 270 K N 1.621 121.513 120.400 -0.846 0.000 2.074 270 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 270 K C 0.723 177.000 176.600 -0.538 0.000 1.048 270 K CA 2.331 57.845 56.287 -1.288 0.000 0.926 270 K CB 0.132 32.152 32.500 -0.801 0.000 0.713 270 K HN 0.681 nan 8.250 nan 0.000 0.444 271 D N -0.277 119.948 120.400 -0.291 0.000 2.358 271 D HA 0.090 4.728 4.640 -0.004 0.000 0.224 271 D C -0.101 176.142 176.300 -0.096 0.000 1.123 271 D CA -0.167 53.742 54.000 -0.151 0.000 0.833 271 D CB -0.044 40.692 40.800 -0.106 0.000 0.946 271 D HN 0.228 nan 8.370 nan 0.000 0.505 272 A N 0.687 123.454 122.820 -0.089 0.000 2.531 272 A HA 0.189 4.507 4.320 -0.004 0.000 0.236 272 A C 0.457 178.039 177.584 -0.003 0.000 1.062 272 A CA -0.056 51.970 52.037 -0.019 0.000 0.760 272 A CB 0.282 19.303 19.000 0.033 0.000 0.995 272 A HN 0.165 nan 8.150 nan 0.000 0.501 273 K N 0.620 121.009 120.400 -0.020 0.000 2.118 273 K HA 0.459 4.777 4.320 -0.004 0.000 0.267 273 K C -0.791 175.801 176.600 -0.013 0.000 0.991 273 K CA -0.212 56.020 56.287 -0.093 0.000 0.916 273 K CB 1.078 33.499 32.500 -0.131 0.000 1.041 273 K HN 0.714 nan 8.250 nan 0.000 0.455 274 Y N -1.299 119.023 120.300 0.036 0.000 2.488 274 Y HA 0.512 5.060 4.550 -0.003 0.000 0.325 274 Y C -0.448 175.473 175.900 0.035 0.000 1.204 274 Y CA -1.429 56.693 58.100 0.036 0.000 1.229 274 Y CB 0.912 39.379 38.460 0.012 0.000 1.274 274 Y HN 0.370 nan 8.280 nan 0.000 0.493 275 D N 0.899 121.466 120.400 0.278 0.000 2.549 275 D HA 0.185 4.823 4.640 -0.004 0.000 0.251 275 D C -0.159 176.199 176.300 0.096 0.000 1.153 275 D CA -0.368 53.741 54.000 0.182 0.000 0.861 275 D CB 1.349 42.277 40.800 0.214 0.000 1.207 275 D HN 0.695 nan 8.370 nan 0.000 0.543 276 D N 2.638 123.127 120.400 0.148 0.000 2.228 276 D HA -0.170 4.468 4.640 -0.004 0.000 0.203 276 D C 1.423 177.666 176.300 -0.095 0.000 0.988 276 D CA 1.023 55.039 54.000 0.025 0.000 0.864 276 D CB 0.376 41.210 40.800 0.057 0.000 0.928 276 D HN 0.510 nan 8.370 nan 0.000 0.469 277 K N 0.051 120.383 120.400 -0.113 0.000 2.209 277 K HA -0.120 4.198 4.320 -0.004 0.000 0.204 277 K C 2.026 178.366 176.600 -0.434 0.000 1.048 277 K CA 0.169 56.357 56.287 -0.165 0.000 0.940 277 K CB -0.120 32.393 32.500 0.022 0.000 0.729 277 K HN 0.069 nan 8.250 nan 0.000 0.451 278 L N 1.449 122.175 121.223 -0.828 0.000 2.042 278 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 278 L C 1.851 178.513 176.870 -0.346 0.000 1.076 278 L CA 1.691 56.024 54.840 -0.844 0.000 0.749 278 L CB -0.276 41.346 42.059 -0.728 0.000 0.893 278 L HN 0.087 nan 8.230 nan 0.000 0.432 279 I N -0.116 120.304 120.570 -0.251 0.000 2.286 279 I HA -0.156 4.012 4.170 -0.004 0.000 0.245 279 I C 2.704 178.750 176.117 -0.117 0.000 1.104 279 I CA 1.325 62.527 61.300 -0.162 0.000 1.397 279 I CB -2.062 35.849 38.000 -0.150 0.000 1.072 279 I HN 0.349 nan 8.210 nan 0.000 0.417 280 A N 0.674 123.426 122.820 -0.113 0.000 1.908 280 A HA -0.182 4.135 4.320 -0.004 0.000 0.218 280 A C 2.195 179.738 177.584 -0.069 0.000 1.181 280 A CA 1.472 53.462 52.037 -0.079 0.000 0.627 280 A CB -0.427 18.537 19.000 -0.060 0.000 0.818 280 A HN 0.355 nan 8.150 nan 0.000 0.445 281 E N -0.106 120.050 120.200 -0.073 0.000 2.106 281 E HA -0.075 4.272 4.350 -0.004 0.000 0.192 281 E C 2.364 178.957 176.600 -0.012 0.000 0.984 281 E CA 1.149 57.528 56.400 -0.035 0.000 0.806 281 E CB -0.686 29.018 29.700 0.007 0.000 0.750 281 E HN 0.564 nan 8.360 nan 0.000 0.458 282 A N 0.936 123.760 122.820 0.006 0.000 1.908 282 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 282 A C 2.461 180.120 177.584 0.124 0.000 1.181 282 A CA 2.221 54.338 52.037 0.132 0.000 0.627 282 A CB -0.987 18.041 19.000 0.046 0.000 0.818 282 A HN 0.254 nan 8.150 nan 0.000 0.445 283 T N 0.076 114.636 114.554 0.009 0.000 2.746 283 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 283 T C 1.892 176.556 174.700 -0.060 0.000 1.039 283 T CA 1.752 63.836 62.100 -0.026 0.000 1.142 283 T CB -0.238 68.594 68.868 -0.061 0.000 0.866 283 T HN 0.576 nan 8.240 nan 0.000 0.444 284 K N 0.570 120.924 120.400 -0.077 0.000 2.063 284 K HA -0.076 4.242 4.320 -0.004 0.000 0.208 284 K C 2.306 178.841 176.600 -0.109 0.000 1.048 284 K CA 1.053 57.272 56.287 -0.112 0.000 0.928 284 K CB -0.463 31.979 32.500 -0.096 0.000 0.713 284 K HN 0.172 nan 8.250 nan 0.000 0.442 285 V N 0.889 120.747 119.914 -0.093 0.000 2.307 285 V HA -0.222 3.896 4.120 -0.004 0.000 0.245 285 V C 2.278 178.315 176.094 -0.095 0.000 1.045 285 V CA 1.452 63.643 62.300 -0.182 0.000 1.024 285 V CB -0.360 31.202 31.823 -0.435 0.000 0.651 285 V HN 0.085 nan 8.190 nan 0.000 0.449 286 V N -0.101 119.849 119.914 0.061 0.000 2.255 286 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 286 V C 2.462 178.553 176.094 -0.005 0.000 1.051 286 V CA 2.189 64.544 62.300 0.091 0.000 1.018 286 V CB -0.567 31.306 31.823 0.084 0.000 0.641 286 V HN 0.406 nan 8.190 nan 0.000 0.445 287 V N -0.345 119.523 119.914 -0.076 0.000 2.287 287 V HA -0.325 3.793 4.120 -0.004 0.000 0.248 287 V C 2.453 178.499 176.094 -0.080 0.000 1.053 287 V CA 2.245 64.462 62.300 -0.138 0.000 1.027 287 V CB -0.757 30.852 31.823 -0.356 0.000 0.646 287 V HN 0.547 nan 8.190 nan 0.000 0.447 288 K N 0.016 120.361 120.400 -0.092 0.000 2.057 288 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 288 K C 2.325 178.898 176.600 -0.044 0.000 1.049 288 K CA 1.478 57.722 56.287 -0.071 0.000 0.931 288 K CB -0.425 32.019 32.500 -0.093 0.000 0.714 288 K HN 0.485 nan 8.250 nan 0.000 0.440 289 A N 1.337 124.129 122.820 -0.047 0.000 1.902 289 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 289 A C 1.007 178.591 177.584 0.001 0.000 1.181 289 A CA 0.841 52.862 52.037 -0.026 0.000 0.623 289 A CB -0.329 18.661 19.000 -0.017 0.000 0.818 289 A HN 0.071 nan 8.150 nan 0.000 0.443 290 L N -1.230 120.003 121.223 0.016 0.000 2.476 290 L HA 0.491 4.828 4.340 -0.004 0.000 0.264 290 L C 0.686 177.590 176.870 0.057 0.000 1.224 290 L CA 0.992 55.856 54.840 0.040 0.000 0.821 290 L CB -0.284 41.819 42.059 0.073 0.000 1.101 290 L HN 0.707 nan 8.230 nan 0.000 0.488 291 N N 0.000 118.738 118.700 0.063 0.000 1.763 291 N HA 0.000 4.738 4.740 -0.004 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