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 3naq_1_A DATA FIRST_RESID 28 DATA SEQUENCE DSKKIVGVFY KANEYATKNP NFLGCVENAL GIRDWLESQG HQYIVTDDKE DATA SEQUENCE GPDCELEKHI PDLHVLISTP FHPAYVTAER IKKAKNLKLL LTAGIGSDHI DATA SEQUENCE DLQAAAAAGL TVAEVTGSNV VSVAEDELMR ILILMRNFVP GYNQVVKGEW DATA SEQUENCE NVAGIAYRAY DLEGKTIGTV GAGRIGKLLL QRLKPFGCNL LYHDRLQMAP DATA SEQUENCE ELEKETGAKF VEDLNEMLPK CDVIVINMPL TEKTRGMFNK ELIGKLKKGV DATA SEQUENCE LIVNNARGAI MERQAVVDAV ESGHIGGYSG DVWDPQPAPK DHPWRYMPNQ DATA SEQUENCE AMTPHTSGTT IDAQLRYAAG TKDMLERYFK GEDFPTENYI VKDGELAPQY DATA SEQUENCE R 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.244 176.300 -0.093 0.000 2.045 28 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 28 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 29 S N 2.137 117.777 115.700 -0.102 0.000 2.549 29 S HA 0.360 4.839 4.470 0.015 0.000 0.283 29 S C -0.432 174.183 174.600 0.025 0.000 1.320 29 S CA -0.051 58.111 58.200 -0.062 0.000 1.058 29 S CB 0.224 63.376 63.200 -0.081 0.000 0.882 29 S HN 0.211 nan 8.310 nan 0.000 0.498 30 K N 3.015 123.554 120.400 0.232 0.000 2.328 30 K HA 0.369 4.698 4.320 0.015 0.000 0.246 30 K C -0.707 176.065 176.600 0.288 0.000 0.955 30 K CA -0.797 55.509 56.287 0.033 0.000 0.817 30 K CB 1.696 34.211 32.500 0.024 0.000 1.208 30 K HN 0.687 nan 8.250 nan 0.000 0.432 31 K N 2.810 123.540 120.400 0.550 0.000 2.263 31 K HA 0.313 4.642 4.320 0.015 0.000 0.272 31 K C -0.654 176.125 176.600 0.299 0.000 1.033 31 K CA -0.502 55.994 56.287 0.349 0.000 0.884 31 K CB 0.531 33.191 32.500 0.266 0.000 1.107 31 K HN 0.360 nan 8.250 nan 0.000 0.460 32 I N 5.122 125.842 120.570 0.249 0.000 2.378 32 I HA 0.282 4.461 4.170 0.015 0.000 0.291 32 I C -0.404 175.865 176.117 0.254 0.000 0.992 32 I CA -0.979 60.468 61.300 0.245 0.000 1.154 32 I CB 1.416 39.563 38.000 0.245 0.000 1.315 32 I HN 0.325 nan 8.210 nan 0.000 0.448 33 V N 5.083 125.088 119.914 0.151 0.000 2.448 33 V HA 0.742 4.871 4.120 0.015 0.000 0.295 33 V C 0.491 176.608 176.094 0.039 0.000 1.025 33 V CA -0.523 61.805 62.300 0.046 0.000 0.859 33 V CB 1.833 33.647 31.823 -0.016 0.000 0.988 33 V HN 0.927 nan 8.190 nan 0.000 0.431 34 G N 3.218 112.003 108.800 -0.026 0.000 2.415 34 G HA2 0.628 4.596 3.960 0.015 0.000 0.327 34 G HA3 0.628 4.596 3.960 0.015 0.000 0.327 34 G C -1.263 173.302 174.900 -0.558 0.000 1.182 34 G CA -0.483 44.474 45.100 -0.238 0.000 0.924 34 G HN 0.528 nan 8.290 nan 0.000 0.470 35 V N 2.230 121.613 119.914 -0.886 0.000 2.409 35 V HA 0.689 4.818 4.120 0.015 0.000 0.291 35 V C -0.876 174.730 176.094 -0.812 0.000 1.020 35 V CA -0.410 61.549 62.300 -0.568 0.000 0.848 35 V CB 0.567 32.234 31.823 -0.260 0.000 0.990 35 V HN 0.634 nan 8.190 nan 0.000 0.430 36 F N 3.048 123.032 119.950 0.057 0.000 2.645 36 F HA 0.595 5.130 4.527 0.014 0.000 0.310 36 F C -0.276 175.436 175.800 -0.145 0.000 1.102 36 F CA -1.240 56.726 58.000 -0.057 0.000 0.952 36 F CB 1.475 40.371 39.000 -0.174 0.000 1.326 36 F HN 0.577 nan 8.300 nan 0.000 0.456 37 Y N -0.402 119.872 120.300 -0.044 0.000 2.357 37 Y HA 0.478 5.037 4.550 0.015 0.000 0.340 37 Y C -0.317 175.470 175.900 -0.189 0.000 1.260 37 Y CA -1.663 56.176 58.100 -0.435 0.000 1.425 37 Y CB 0.224 38.460 38.460 -0.374 0.000 1.326 37 Y HN 0.383 nan 8.280 nan 0.000 0.580 38 K N 1.337 121.786 120.400 0.082 0.000 2.297 38 K HA 0.467 4.795 4.320 0.015 0.000 0.286 38 K C 0.308 176.992 176.600 0.139 0.000 1.053 38 K CA 0.213 56.533 56.287 0.056 0.000 0.940 38 K CB 1.063 33.569 32.500 0.010 0.000 1.019 38 K HN 0.905 nan 8.250 nan 0.000 0.475 39 A N 4.007 126.848 122.820 0.035 0.000 2.195 39 A HA -0.014 4.315 4.320 0.015 0.000 0.210 39 A C 0.613 178.230 177.584 0.055 0.000 1.165 39 A CA 0.239 52.298 52.037 0.036 0.000 0.806 39 A CB -0.272 18.474 19.000 -0.424 0.000 0.847 39 A HN 1.012 nan 8.150 nan 0.000 0.482 40 N N 0.287 118.968 118.700 -0.031 0.000 1.188 40 N HA -0.264 4.485 4.740 0.015 0.000 0.128 40 N C 1.120 176.559 175.510 -0.119 0.000 0.759 40 N CA 1.762 54.767 53.050 -0.075 0.000 0.905 40 N CB -1.045 37.390 38.487 -0.087 0.000 1.156 40 N HN 0.674 nan 8.380 nan 0.000 0.553 41 E N 1.466 121.528 120.200 -0.229 0.000 2.265 41 E HA -0.168 4.191 4.350 0.015 0.000 0.196 41 E C 1.743 178.248 176.600 -0.157 0.000 0.996 41 E CA 1.514 57.778 56.400 -0.227 0.000 0.832 41 E CB -0.629 28.893 29.700 -0.297 0.000 0.756 41 E HN 0.790 nan 8.360 nan 0.000 0.491 42 Y N 1.230 121.552 120.300 0.036 0.000 2.352 42 Y HA -0.015 4.545 4.550 0.016 0.000 0.292 42 Y C 2.805 178.770 175.900 0.107 0.000 1.136 42 Y CA 0.752 58.923 58.100 0.118 0.000 1.227 42 Y CB -0.184 38.414 38.460 0.230 0.000 0.991 42 Y HN 0.179 nan 8.280 nan 0.000 0.545 43 A N 0.073 122.935 122.820 0.070 0.000 1.969 43 A HA -0.171 4.157 4.320 0.015 0.000 0.218 43 A C 2.265 179.863 177.584 0.022 0.000 1.169 43 A CA 2.011 54.022 52.037 -0.044 0.000 0.635 43 A CB -1.086 17.815 19.000 -0.164 0.000 0.810 43 A HN 0.489 nan 8.150 nan 0.000 0.445 44 T N -2.260 112.305 114.554 0.018 0.000 2.937 44 T HA 0.012 4.371 4.350 0.015 0.000 0.260 44 T C 1.796 176.523 174.700 0.045 0.000 1.051 44 T CA 1.169 63.279 62.100 0.016 0.000 1.141 44 T CB -0.226 68.637 68.868 -0.008 0.000 0.879 44 T HN 0.446 nan 8.240 nan 0.000 0.459 45 K N 1.440 121.883 120.400 0.072 0.000 2.152 45 K HA 0.004 4.333 4.320 0.015 0.000 0.206 45 K C 0.742 177.405 176.600 0.105 0.000 1.048 45 K CA 1.030 57.372 56.287 0.092 0.000 0.933 45 K CB -0.032 32.547 32.500 0.131 0.000 0.721 45 K HN 0.262 nan 8.250 nan 0.000 0.447 46 N N -0.483 118.304 118.700 0.146 0.000 2.609 46 N HA 0.167 4.915 4.740 0.015 0.000 0.268 46 N C -2.637 172.955 175.510 0.137 0.000 1.106 46 N CA -2.055 51.076 53.050 0.134 0.000 0.823 46 N CB 1.568 40.144 38.487 0.149 0.000 1.263 46 N HN -0.259 nan 8.380 nan 0.000 0.533 47 P HA 0.065 nan 4.420 nan 0.000 0.230 47 P C 0.329 177.664 177.300 0.058 0.000 1.158 47 P CA 0.744 63.877 63.100 0.054 0.000 0.769 47 P CB 0.320 32.038 31.700 0.030 0.000 0.807 48 N N -1.187 117.553 118.700 0.067 0.000 2.322 48 N HA 0.013 4.762 4.740 0.015 0.000 0.194 48 N C 0.060 175.628 175.510 0.097 0.000 1.126 48 N CA -0.067 53.011 53.050 0.047 0.000 0.845 48 N CB -0.222 38.268 38.487 0.005 0.000 0.976 48 N HN 0.267 nan 8.380 nan 0.000 0.475 49 F N 2.252 122.172 119.950 -0.049 0.000 2.651 49 F HA 0.102 4.638 4.527 0.015 0.000 0.347 49 F C 1.073 176.814 175.800 -0.097 0.000 1.284 49 F CA -0.465 57.498 58.000 -0.061 0.000 1.175 49 F CB 0.029 39.017 39.000 -0.020 0.000 1.542 49 F HN -0.057 nan 8.300 nan 0.000 0.661 50 L N 3.890 125.231 121.223 0.197 0.000 2.313 50 L HA 0.027 4.375 4.340 0.015 0.000 0.214 50 L C 2.059 178.840 176.870 -0.149 0.000 1.119 50 L CA 0.579 55.416 54.840 -0.006 0.000 0.809 50 L CB -0.437 41.607 42.059 -0.025 0.000 0.933 50 L HN 0.599 nan 8.230 nan 0.000 0.449 51 G N 0.386 109.187 108.800 0.001 0.000 3.581 51 G HA2 0.296 4.265 3.960 0.015 0.000 0.255 51 G HA3 0.296 4.265 3.960 0.015 0.000 0.255 51 G C -0.052 174.603 174.900 -0.408 0.000 1.121 51 G CA -0.132 44.865 45.100 -0.172 0.000 1.739 51 G HN 0.425 nan 8.290 nan 0.000 0.646 52 C N -2.593 116.352 119.300 -0.592 0.000 3.241 52 C HA 0.540 5.009 4.460 0.015 0.000 0.312 52 C C 1.436 176.193 174.990 -0.388 0.000 1.350 52 C CA -0.647 58.045 59.018 -0.544 0.000 1.415 52 C CB 1.121 28.458 27.740 -0.670 0.000 1.770 52 C HN 0.083 nan 8.230 nan 0.000 0.466 53 V N 1.304 121.137 119.914 -0.134 0.000 2.324 53 V HA -0.209 3.920 4.120 0.015 0.000 0.250 53 V C 2.508 178.541 176.094 -0.103 0.000 1.060 53 V CA 2.821 65.107 62.300 -0.023 0.000 1.042 53 V CB -0.779 31.046 31.823 0.004 0.000 0.650 53 V HN 0.993 nan 8.190 nan 0.000 0.450 54 E N 0.042 120.155 120.200 -0.145 0.000 2.107 54 E HA -0.101 4.258 4.350 0.015 0.000 0.191 54 E C 1.969 178.504 176.600 -0.108 0.000 0.982 54 E CA 1.085 57.417 56.400 -0.113 0.000 0.809 54 E CB -0.184 29.445 29.700 -0.117 0.000 0.756 54 E HN 0.559 nan 8.360 nan 0.000 0.459 55 N N -0.503 118.100 118.700 -0.162 0.000 2.368 55 N HA 0.150 4.899 4.740 0.015 0.000 0.178 55 N C 0.041 175.482 175.510 -0.115 0.000 1.076 55 N CA 0.851 53.833 53.050 -0.114 0.000 0.889 55 N CB 0.693 39.118 38.487 -0.104 0.000 1.040 55 N HN 0.076 nan 8.380 nan 0.000 0.463 56 A N 1.249 123.914 122.820 -0.258 0.000 2.687 56 A HA -0.204 4.125 4.320 0.015 0.000 0.299 56 A C 0.805 178.326 177.584 -0.106 0.000 1.497 56 A CA 0.920 52.793 52.037 -0.273 0.000 0.751 56 A CB -2.292 16.719 19.000 0.018 0.000 1.048 56 A HN 0.459 nan 8.150 nan 0.000 0.464 57 L N -4.119 116.952 121.223 -0.253 0.000 5.081 57 L HA -0.296 4.052 4.340 0.015 0.000 0.423 57 L C 1.685 178.552 176.870 -0.004 0.000 1.019 57 L CA 0.852 55.638 54.840 -0.089 0.000 1.223 57 L CB -1.875 40.195 42.059 0.019 0.000 1.940 57 L HN 2.435 nan 8.230 nan 0.000 0.675 58 G N 0.632 109.443 108.800 0.018 0.000 2.168 58 G HA2 -0.334 3.635 3.960 0.015 0.000 0.257 58 G HA3 -0.334 3.635 3.960 0.015 0.000 0.257 58 G C 0.546 175.495 174.900 0.082 0.000 0.997 58 G CA 0.715 45.840 45.100 0.041 0.000 0.708 58 G HN 0.898 nan 8.290 nan 0.000 0.520 59 I N -3.138 117.507 120.570 0.125 0.000 4.082 59 I HA 0.423 4.602 4.170 0.015 0.000 0.337 59 I C 2.016 178.229 176.117 0.159 0.000 1.352 59 I CA 0.443 61.845 61.300 0.169 0.000 1.097 59 I CB -0.021 38.063 38.000 0.139 0.000 1.048 59 I HN 0.116 nan 8.210 nan 0.000 0.393 60 R N 2.014 122.640 120.500 0.209 0.000 2.080 60 R HA -0.193 4.156 4.340 0.015 0.000 0.236 60 R C 1.643 178.043 176.300 0.168 0.000 1.137 60 R CA 2.646 58.908 56.100 0.270 0.000 0.943 60 R CB -0.224 30.284 30.300 0.347 0.000 0.846 60 R HN 0.348 nan 8.270 nan 0.000 0.431 61 D N -0.523 119.973 120.400 0.161 0.000 2.123 61 D HA -0.212 4.436 4.640 0.015 0.000 0.196 61 D C 1.442 177.828 176.300 0.143 0.000 0.992 61 D CA 1.258 55.335 54.000 0.128 0.000 0.833 61 D CB -0.515 40.357 40.800 0.120 0.000 0.954 61 D HN 0.409 nan 8.370 nan 0.000 0.455 62 W N 1.768 123.081 121.300 0.022 0.000 2.354 62 W HA -0.120 4.548 4.660 0.014 0.000 0.315 62 W C 2.107 178.651 176.519 0.041 0.000 1.206 62 W CA 1.133 58.494 57.345 0.026 0.000 1.290 62 W CB -0.678 28.799 29.460 0.029 0.000 1.152 62 W HN -0.101 nan 8.180 nan 0.000 0.489 63 L N 0.531 121.600 121.223 -0.256 0.000 2.013 63 L HA -0.271 4.077 4.340 0.015 0.000 0.212 63 L C 2.500 179.208 176.870 -0.270 0.000 1.073 63 L CA 2.155 56.744 54.840 -0.418 0.000 0.753 63 L CB -0.962 40.956 42.059 -0.235 0.000 0.890 63 L HN 0.086 nan 8.230 nan 0.000 0.432 64 E N -0.356 119.772 120.200 -0.119 0.000 2.106 64 E HA -0.188 4.170 4.350 0.015 0.000 0.192 64 E C 2.259 178.765 176.600 -0.156 0.000 0.984 64 E CA 1.404 57.750 56.400 -0.091 0.000 0.806 64 E CB -0.076 29.623 29.700 -0.002 0.000 0.750 64 E HN 0.540 nan 8.360 nan 0.000 0.458 65 S N 0.814 116.422 115.700 -0.153 0.000 2.419 65 S HA -0.156 4.323 4.470 0.015 0.000 0.233 65 S C 1.784 176.241 174.600 -0.239 0.000 1.016 65 S CA 0.806 58.921 58.200 -0.141 0.000 0.974 65 S CB -0.006 63.160 63.200 -0.055 0.000 0.786 65 S HN 0.126 nan 8.310 nan 0.000 0.492 66 Q N 0.522 120.078 119.800 -0.407 0.000 2.403 66 Q HA 0.249 4.598 4.340 0.015 0.000 0.203 66 Q C 1.407 176.961 176.000 -0.743 0.000 0.932 66 Q CA 0.629 56.095 55.803 -0.561 0.000 0.945 66 Q CB 0.204 28.505 28.738 -0.728 0.000 1.045 66 Q HN 0.836 nan 8.270 nan 0.000 0.511 67 G N 1.191 109.674 108.800 -0.529 0.000 2.159 67 G HA2 -0.209 3.760 3.960 0.015 0.000 0.256 67 G HA3 -0.209 3.760 3.960 0.015 0.000 0.256 67 G C 0.087 174.710 174.900 -0.461 0.000 0.977 67 G CA 0.026 44.863 45.100 -0.437 0.000 0.652 67 G HN 0.381 nan 8.290 nan 0.000 0.531 68 H N -0.083 118.832 119.070 -0.258 0.000 2.508 68 H HA 0.508 5.073 4.556 0.015 0.000 0.358 68 H C 0.556 175.845 175.328 -0.064 0.000 1.212 68 H CA 0.254 56.188 56.048 -0.188 0.000 1.356 68 H CB 0.976 30.576 29.762 -0.270 0.000 1.525 68 H HN 0.479 nan 8.280 nan 0.000 0.578 69 Q N 1.127 121.021 119.800 0.157 0.000 2.241 69 Q HA 0.210 4.559 4.340 0.015 0.000 0.254 69 Q C -1.666 174.474 176.000 0.234 0.000 0.917 69 Q CA -0.694 55.197 55.803 0.147 0.000 0.919 69 Q CB 0.772 29.582 28.738 0.121 0.000 1.237 69 Q HN 0.517 nan 8.270 nan 0.000 0.434 70 Y N 5.690 126.018 120.300 0.045 0.000 2.332 70 Y HA 0.409 4.968 4.550 0.014 0.000 0.326 70 Y C -1.543 174.362 175.900 0.009 0.000 0.978 70 Y CA -1.517 56.613 58.100 0.050 0.000 1.205 70 Y CB 0.872 39.380 38.460 0.079 0.000 1.131 70 Y HN 0.562 nan 8.280 nan 0.000 0.462 71 I N 7.497 128.018 120.570 -0.082 0.000 2.378 71 I HA 0.415 4.594 4.170 0.015 0.000 0.291 71 I C -0.684 175.223 176.117 -0.351 0.000 0.992 71 I CA -0.893 60.244 61.300 -0.271 0.000 1.154 71 I CB 1.381 39.111 38.000 -0.449 0.000 1.315 71 I HN 0.282 nan 8.210 nan 0.000 0.448 72 V N 5.304 125.019 119.914 -0.331 0.000 2.540 72 V HA 0.691 4.820 4.120 0.015 0.000 0.302 72 V C -0.024 176.010 176.094 -0.099 0.000 1.035 72 V CA -0.373 61.785 62.300 -0.238 0.000 0.873 72 V CB 2.221 33.885 31.823 -0.264 0.000 0.992 72 V HN 0.874 nan 8.190 nan 0.000 0.428 73 T N 1.370 115.896 114.554 -0.047 0.000 2.889 73 T HA 0.317 4.675 4.350 0.015 0.000 0.315 73 T C -0.225 174.507 174.700 0.053 0.000 1.291 73 T CA -0.248 61.857 62.100 0.009 0.000 1.028 73 T CB 1.864 70.748 68.868 0.028 0.000 1.235 73 T HN 0.875 nan 8.240 nan 0.000 0.491 74 D N 1.379 121.832 120.400 0.088 0.000 2.349 74 D HA 0.093 4.742 4.640 0.015 0.000 0.214 74 D C 0.135 176.605 176.300 0.283 0.000 1.063 74 D CA -0.108 53.999 54.000 0.179 0.000 0.847 74 D CB 0.252 41.078 40.800 0.043 0.000 0.933 74 D HN 0.430 nan 8.370 nan 0.000 0.513 75 D N 1.317 121.808 120.400 0.152 0.000 2.479 75 D HA 0.099 4.748 4.640 0.015 0.000 0.218 75 D C 0.772 177.129 176.300 0.095 0.000 1.131 75 D CA -0.273 53.801 54.000 0.124 0.000 0.916 75 D CB 0.552 41.403 40.800 0.085 0.000 1.022 75 D HN 0.262 nan 8.370 nan 0.000 0.515 76 K N 0.452 120.904 120.400 0.087 0.000 2.438 76 K HA 0.324 4.652 4.320 0.015 0.000 0.206 76 K C 0.360 176.981 176.600 0.035 0.000 1.081 76 K CA -0.449 55.864 56.287 0.042 0.000 1.053 76 K CB 0.518 33.011 32.500 -0.012 0.000 0.908 76 K HN 0.148 nan 8.250 nan 0.000 0.556 77 E N 1.158 121.379 120.200 0.035 0.000 2.199 77 E HA 0.595 4.954 4.350 0.015 0.000 0.269 77 E C 0.233 176.844 176.600 0.019 0.000 0.899 77 E CA -0.579 55.835 56.400 0.023 0.000 0.772 77 E CB 1.136 30.843 29.700 0.012 0.000 1.155 77 E HN 0.577 nan 8.360 nan 0.000 0.408 78 G N 1.944 110.750 108.800 0.009 0.000 2.612 78 G HA2 -0.057 3.912 3.960 0.015 0.000 0.686 78 G HA3 -0.057 3.912 3.960 0.015 0.000 0.686 78 G C -1.668 173.235 174.900 0.005 0.000 1.274 78 G CA -0.051 45.052 45.100 0.005 0.000 0.849 78 G HN 0.726 nan 8.290 nan 0.000 0.595 79 P HA 0.148 nan 4.420 nan 0.000 0.227 79 P C 0.959 178.256 177.300 -0.005 0.000 1.161 79 P CA 2.157 65.255 63.100 -0.003 0.000 0.788 79 P CB 0.034 31.731 31.700 -0.005 0.000 0.822 80 D N -0.377 120.022 120.400 -0.002 0.000 2.363 80 D HA 0.145 4.794 4.640 0.015 0.000 0.214 80 D C 1.022 177.323 176.300 0.002 0.000 1.093 80 D CA -0.064 53.934 54.000 -0.004 0.000 0.837 80 D CB -0.855 39.945 40.800 -0.001 0.000 0.948 80 D HN 0.361 nan 8.370 nan 0.000 0.507 81 C N -1.260 118.046 119.300 0.009 0.000 2.595 81 C HA 0.590 5.058 4.460 0.015 0.000 0.384 81 C C 1.951 176.955 174.990 0.024 0.000 1.289 81 C CA -0.146 58.886 59.018 0.023 0.000 2.372 81 C CB 1.368 29.128 27.740 0.034 0.000 2.593 81 C HN 0.356 nan 8.230 nan 0.000 0.639 82 E N 0.604 120.833 120.200 0.048 0.000 2.085 82 E HA -0.201 4.158 4.350 0.015 0.000 0.194 82 E C 1.659 178.332 176.600 0.122 0.000 0.994 82 E CA 1.786 58.233 56.400 0.077 0.000 0.801 82 E CB -0.349 29.419 29.700 0.113 0.000 0.743 82 E HN 0.771 nan 8.360 nan 0.000 0.453 83 L N 1.095 122.384 121.223 0.109 0.000 2.043 83 L HA -0.179 4.170 4.340 0.015 0.000 0.212 83 L C 1.865 178.781 176.870 0.076 0.000 1.075 83 L CA 2.018 56.928 54.840 0.116 0.000 0.752 83 L CB -0.492 41.603 42.059 0.062 0.000 0.891 83 L HN 0.142 nan 8.230 nan 0.000 0.432 84 E N -0.188 120.026 120.200 0.023 0.000 2.347 84 E HA -0.181 4.178 4.350 0.015 0.000 0.196 84 E C 2.024 178.586 176.600 -0.064 0.000 1.008 84 E CA 0.668 57.063 56.400 -0.008 0.000 0.852 84 E CB -0.050 29.645 29.700 -0.009 0.000 0.783 84 E HN 0.624 nan 8.360 nan 0.000 0.505 85 K N -0.089 120.222 120.400 -0.148 0.000 2.283 85 K HA -0.097 4.232 4.320 0.015 0.000 0.202 85 K C 1.608 177.947 176.600 -0.436 0.000 1.048 85 K CA 0.860 56.952 56.287 -0.325 0.000 0.948 85 K CB 0.057 32.267 32.500 -0.483 0.000 0.742 85 K HN 0.245 nan 8.250 nan 0.000 0.458 86 H N -0.557 118.513 119.070 0.001 0.000 2.855 86 H HA 0.183 4.748 4.556 0.014 0.000 0.259 86 H C 2.005 177.328 175.328 -0.009 0.000 0.972 86 H CA 0.085 56.133 56.048 -0.001 0.000 1.213 86 H CB 0.301 30.067 29.762 0.006 0.000 1.451 86 H HN 0.047 nan 8.280 nan 0.000 0.484 87 I N 1.664 122.279 120.570 0.076 0.000 2.185 87 I HA -0.222 3.957 4.170 0.015 0.000 0.246 87 I C -0.648 175.474 176.117 0.009 0.000 1.088 87 I CA 1.457 62.778 61.300 0.036 0.000 1.347 87 I CB -1.024 36.989 38.000 0.021 0.000 1.041 87 I HN 0.165 nan 8.210 nan 0.000 0.415 88 P HA -0.135 nan 4.420 nan 0.000 0.220 88 P C 0.412 177.696 177.300 -0.027 0.000 1.148 88 P CA 1.523 64.614 63.100 -0.015 0.000 0.803 88 P CB -0.072 31.615 31.700 -0.021 0.000 0.782 89 D N -2.614 117.772 120.400 -0.025 0.000 2.539 89 D HA 0.043 4.691 4.640 0.015 0.000 0.232 89 D C 0.381 176.589 176.300 -0.154 0.000 1.256 89 D CA -0.285 53.671 54.000 -0.073 0.000 0.810 89 D CB -1.072 39.712 40.800 -0.026 0.000 1.090 89 D HN 0.027 nan 8.370 nan 0.000 0.519 90 L N -0.920 120.259 121.223 -0.074 0.000 2.467 90 L HA 0.429 4.777 4.340 0.015 0.000 0.270 90 L C 0.755 177.509 176.870 -0.193 0.000 1.205 90 L CA 0.232 55.035 54.840 -0.063 0.000 0.828 90 L CB 0.248 42.330 42.059 0.038 0.000 1.101 90 L HN -0.213 nan 8.230 nan 0.000 0.479 91 H N 0.558 119.689 119.070 0.102 0.000 2.476 91 H HA 0.435 5.000 4.556 0.014 0.000 0.292 91 H C -0.375 174.974 175.328 0.034 0.000 1.019 91 H CA 0.606 56.722 56.048 0.113 0.000 1.330 91 H CB 0.716 30.607 29.762 0.214 0.000 1.451 91 H HN 0.383 nan 8.280 nan 0.000 0.535 92 V N 1.626 121.614 119.914 0.123 0.000 2.638 92 V HA 0.255 4.384 4.120 0.015 0.000 0.306 92 V C -1.334 174.768 176.094 0.013 0.000 1.052 92 V CA -0.888 61.403 62.300 -0.015 0.000 0.885 92 V CB 2.595 34.364 31.823 -0.089 0.000 0.999 92 V HN 0.030 nan 8.190 nan 0.000 0.424 93 L N 6.299 127.510 121.223 -0.020 0.000 2.349 93 L HA 0.712 5.061 4.340 0.015 0.000 0.278 93 L C -0.862 175.987 176.870 -0.035 0.000 0.996 93 L CA 0.039 54.868 54.840 -0.018 0.000 0.825 93 L CB 1.380 43.428 42.059 -0.019 0.000 1.243 93 L HN 0.573 nan 8.230 nan 0.000 0.412 94 I N 4.513 125.056 120.570 -0.044 0.000 2.404 94 I HA 0.703 4.882 4.170 0.015 0.000 0.293 94 I C -0.121 175.883 176.117 -0.188 0.000 0.992 94 I CA -0.211 61.060 61.300 -0.048 0.000 1.149 94 I CB 1.866 39.904 38.000 0.064 0.000 1.315 94 I HN 0.793 nan 8.210 nan 0.000 0.446 95 S N 2.903 118.528 115.700 -0.126 0.000 2.688 95 S HA 0.753 5.231 4.470 0.015 0.000 0.275 95 S C -0.519 174.043 174.600 -0.063 0.000 1.175 95 S CA -0.667 57.398 58.200 -0.225 0.000 0.818 95 S CB 2.046 65.080 63.200 -0.277 0.000 1.157 95 S HN 0.658 nan 8.310 nan 0.000 0.482 96 T N -2.227 112.302 114.554 -0.043 0.000 2.940 96 T HA 0.701 5.060 4.350 0.015 0.000 0.288 96 T C -2.450 172.181 174.700 -0.115 0.000 1.045 96 T CA -2.090 60.037 62.100 0.044 0.000 1.018 96 T CB 1.381 70.420 68.868 0.285 0.000 1.151 96 T HN 0.363 nan 8.240 nan 0.000 0.529 97 P HA 0.113 nan 4.420 nan 0.000 0.230 97 P C 0.872 177.963 177.300 -0.348 0.000 1.158 97 P CA 0.521 63.428 63.100 -0.322 0.000 0.769 97 P CB -0.254 31.242 31.700 -0.340 0.000 0.807 98 F N -1.561 118.449 119.950 0.100 0.000 2.558 98 F HA 0.048 4.583 4.527 0.014 0.000 0.298 98 F C 1.196 177.214 175.800 0.362 0.000 1.119 98 F CA 0.915 59.073 58.000 0.262 0.000 1.451 98 F CB -0.445 38.800 39.000 0.408 0.000 1.091 98 F HN 0.049 nan 8.300 nan 0.000 0.563 99 H N -0.713 118.486 119.070 0.217 0.000 2.922 99 H HA 0.223 4.788 4.556 0.014 0.000 0.219 99 H C -2.926 172.357 175.328 -0.075 0.000 1.356 99 H CA -1.907 54.233 56.048 0.153 0.000 1.424 99 H CB 0.458 30.403 29.762 0.306 0.000 2.045 99 H HN -0.247 nan 8.280 nan 0.000 0.595 100 P HA 0.221 nan 4.420 nan 0.000 0.276 100 P C -0.262 176.682 177.300 -0.594 0.000 1.230 100 P CA -0.274 62.390 63.100 -0.727 0.000 0.776 100 P CB 1.246 32.207 31.700 -1.232 0.000 0.888 101 A N 4.447 127.022 122.820 -0.407 0.000 2.395 101 A HA 0.228 4.557 4.320 0.015 0.000 0.286 101 A C -0.394 177.100 177.584 -0.149 0.000 1.193 101 A CA -0.308 51.614 52.037 -0.192 0.000 0.852 101 A CB -0.873 18.063 19.000 -0.108 0.000 1.118 101 A HN 0.433 nan 8.150 nan 0.000 0.524 102 Y N 1.721 122.029 120.300 0.014 0.000 2.544 102 Y HA 0.247 4.805 4.550 0.013 0.000 0.330 102 Y C 0.518 176.448 175.900 0.050 0.000 1.136 102 Y CA 0.491 58.634 58.100 0.071 0.000 1.417 102 Y CB 0.870 39.346 38.460 0.027 0.000 1.229 102 Y HN 0.373 nan 8.280 nan 0.000 0.532 103 V N 4.531 124.529 119.914 0.141 0.000 2.240 103 V HA 0.163 4.292 4.120 0.015 0.000 0.265 103 V C 0.171 176.304 176.094 0.065 0.000 1.073 103 V CA -0.819 61.522 62.300 0.067 0.000 0.857 103 V CB 0.045 31.873 31.823 0.008 0.000 1.114 103 V HN 0.896 nan 8.190 nan 0.000 0.469 104 T N 1.233 115.833 114.554 0.076 0.000 2.849 104 T HA 0.544 4.902 4.350 0.015 0.000 0.284 104 T C 1.521 176.238 174.700 0.028 0.000 1.004 104 T CA 0.126 62.257 62.100 0.052 0.000 1.021 104 T CB 1.847 70.743 68.868 0.048 0.000 1.013 104 T HN 0.526 nan 8.240 nan 0.000 0.527 105 A N 0.217 123.048 122.820 0.019 0.000 1.940 105 A HA -0.118 4.211 4.320 0.015 0.000 0.219 105 A C 2.285 179.875 177.584 0.010 0.000 1.176 105 A CA 1.977 54.021 52.037 0.011 0.000 0.631 105 A CB -1.166 17.839 19.000 0.008 0.000 0.814 105 A HN 1.057 nan 8.150 nan 0.000 0.446 106 E N -0.325 119.882 120.200 0.011 0.000 2.058 106 E HA -0.244 4.115 4.350 0.015 0.000 0.194 106 E C 2.255 178.861 176.600 0.010 0.000 0.997 106 E CA 1.368 57.773 56.400 0.009 0.000 0.801 106 E CB -0.118 29.586 29.700 0.007 0.000 0.746 106 E HN 0.622 nan 8.360 nan 0.000 0.450 107 R N -0.040 120.470 120.500 0.016 0.000 2.090 107 R HA -0.032 4.317 4.340 0.015 0.000 0.228 107 R C 2.547 178.854 176.300 0.011 0.000 1.110 107 R CA 1.234 57.343 56.100 0.016 0.000 0.973 107 R CB -0.220 30.097 30.300 0.028 0.000 0.869 107 R HN 0.282 nan 8.270 nan 0.000 0.440 108 I N 0.979 121.555 120.570 0.010 0.000 2.163 108 I HA -0.330 3.848 4.170 0.015 0.000 0.243 108 I C 2.466 178.586 176.117 0.004 0.000 1.085 108 I CA 1.395 62.699 61.300 0.006 0.000 1.347 108 I CB -0.213 37.789 38.000 0.003 0.000 1.044 108 I HN 0.121 nan 8.210 nan 0.000 0.408 109 K N 1.038 121.440 120.400 0.004 0.000 2.211 109 K HA -0.180 4.149 4.320 0.015 0.000 0.204 109 K C 1.792 178.393 176.600 0.001 0.000 1.047 109 K CA 1.315 57.604 56.287 0.003 0.000 0.935 109 K CB 0.078 32.580 32.500 0.003 0.000 0.728 109 K HN 0.266 nan 8.250 nan 0.000 0.452 110 K N -0.477 119.924 120.400 0.001 0.000 2.426 110 K HA 0.078 4.407 4.320 0.015 0.000 0.193 110 K C 0.000 176.598 176.600 -0.004 0.000 1.028 110 K CA 0.093 56.379 56.287 -0.002 0.000 1.047 110 K CB 0.695 33.194 32.500 -0.002 0.000 0.821 110 K HN 0.014 nan 8.250 nan 0.000 0.513 111 A N 1.903 124.721 122.820 -0.003 0.000 2.478 111 A HA 0.127 4.456 4.320 0.015 0.000 0.327 111 A C 0.925 178.502 177.584 -0.013 0.000 1.431 111 A CA -0.398 51.633 52.037 -0.009 0.000 1.014 111 A CB 0.383 19.380 19.000 -0.005 0.000 1.143 111 A HN 0.105 nan 8.150 nan 0.000 0.532 112 K N 1.863 122.251 120.400 -0.020 0.000 2.057 112 K HA -0.139 4.190 4.320 0.015 0.000 0.207 112 K C 0.654 177.244 176.600 -0.016 0.000 1.049 112 K CA 1.795 58.074 56.287 -0.014 0.000 0.931 112 K CB 0.050 32.541 32.500 -0.015 0.000 0.714 112 K HN 0.687 nan 8.250 nan 0.000 0.440 113 N N 0.524 119.187 118.700 -0.062 0.000 2.254 113 N HA 0.000 4.749 4.740 0.015 0.000 0.190 113 N C -0.207 175.285 175.510 -0.030 0.000 1.107 113 N CA -0.146 52.851 53.050 -0.088 0.000 0.869 113 N CB 0.092 38.356 38.487 -0.371 0.000 0.983 113 N HN 0.095 nan 8.380 nan 0.000 0.487 114 L N 1.532 122.740 121.223 -0.025 0.000 2.559 114 L HA -0.011 4.337 4.340 0.015 0.000 0.274 114 L C 1.143 178.045 176.870 0.053 0.000 1.205 114 L CA 0.721 55.569 54.840 0.012 0.000 0.907 114 L CB 0.725 42.783 42.059 -0.000 0.000 1.153 114 L HN -0.127 nan 8.230 nan 0.000 0.490 115 K N 4.481 124.930 120.400 0.081 0.000 2.443 115 K HA 0.328 4.657 4.320 0.015 0.000 0.200 115 K C -0.729 175.876 176.600 0.009 0.000 1.278 115 K CA 0.184 56.521 56.287 0.084 0.000 0.925 115 K CB 0.157 32.778 32.500 0.202 0.000 1.225 115 K HN 0.520 nan 8.250 nan 0.000 0.514 116 L N 1.925 123.106 121.223 -0.070 0.000 2.409 116 L HA 0.540 4.889 4.340 0.015 0.000 0.272 116 L C -1.848 174.962 176.870 -0.101 0.000 0.980 116 L CA -0.643 54.115 54.840 -0.138 0.000 0.826 116 L CB 1.671 43.477 42.059 -0.421 0.000 1.268 116 L HN 0.019 nan 8.230 nan 0.000 0.407 117 L N 6.399 127.589 121.223 -0.055 0.000 2.298 117 L HA 0.551 4.900 4.340 0.015 0.000 0.284 117 L C -0.926 175.916 176.870 -0.046 0.000 1.013 117 L CA -0.479 54.330 54.840 -0.051 0.000 0.824 117 L CB 1.512 43.539 42.059 -0.053 0.000 1.221 117 L HN 0.523 nan 8.230 nan 0.000 0.418 118 L N 2.792 123.983 121.223 -0.054 0.000 2.322 118 L HA 0.526 4.875 4.340 0.015 0.000 0.281 118 L C -0.103 176.749 176.870 -0.030 0.000 1.014 118 L CA -0.456 54.347 54.840 -0.061 0.000 0.815 118 L CB 2.205 44.209 42.059 -0.093 0.000 1.247 118 L HN 0.495 nan 8.230 nan 0.000 0.421 119 T N 2.120 116.653 114.554 -0.035 0.000 2.744 119 T HA 0.385 4.744 4.350 0.015 0.000 0.291 119 T C 0.360 175.034 174.700 -0.043 0.000 0.957 119 T CA -0.410 61.684 62.100 -0.009 0.000 1.002 119 T CB 1.358 70.225 68.868 -0.002 0.000 0.919 119 T HN 0.644 nan 8.240 nan 0.000 0.468 120 A N 3.480 126.301 122.820 0.001 0.000 3.004 120 A HA 0.691 5.020 4.320 0.015 0.000 0.286 120 A C 1.041 178.485 177.584 -0.233 0.000 1.632 120 A CA 0.160 52.205 52.037 0.013 0.000 1.339 120 A CB -1.004 18.109 19.000 0.188 0.000 1.136 120 A HN 1.226 nan 8.150 nan 0.000 0.577 121 G N 0.093 108.596 108.800 -0.495 0.000 2.332 121 G HA2 0.306 4.275 3.960 0.015 0.000 0.265 121 G HA3 0.306 4.275 3.960 0.015 0.000 0.265 121 G C -1.337 173.305 174.900 -0.431 0.000 1.329 121 G CA -0.617 43.841 45.100 -1.070 0.000 0.949 121 G HN 0.578 nan 8.290 nan 0.000 0.476 122 I N 1.017 121.415 120.570 -0.286 0.000 2.545 122 I HA 0.715 4.894 4.170 0.015 0.000 0.292 122 I C 0.405 176.507 176.117 -0.025 0.000 1.040 122 I CA 0.375 61.631 61.300 -0.073 0.000 1.068 122 I CB 2.110 40.120 38.000 0.017 0.000 1.251 122 I HN 1.921 nan 8.210 nan 0.000 0.424 123 G N 3.029 111.839 108.800 0.018 0.000 3.088 123 G HA2 0.112 4.081 3.960 0.015 0.000 0.620 123 G HA3 0.112 4.081 3.960 0.015 0.000 0.620 123 G C -0.299 174.627 174.900 0.044 0.000 1.375 123 G CA -0.226 44.903 45.100 0.048 0.000 1.016 123 G HN 0.775 nan 8.290 nan 0.000 0.590 124 S N 0.050 115.738 115.700 -0.020 0.000 2.749 124 S HA 0.260 4.739 4.470 0.015 0.000 0.246 124 S C 0.708 175.159 174.600 -0.249 0.000 1.023 124 S CA 0.517 58.575 58.200 -0.236 0.000 1.012 124 S CB 0.688 63.783 63.200 -0.176 0.000 0.942 124 S HN 0.389 nan 8.310 nan 0.000 0.531 125 D N 2.724 123.095 120.400 -0.047 0.000 2.350 125 D HA -0.084 4.565 4.640 0.015 0.000 0.216 125 D C 1.540 177.865 176.300 0.043 0.000 0.968 125 D CA 0.908 54.922 54.000 0.024 0.000 0.894 125 D CB -0.289 40.562 40.800 0.086 0.000 0.909 125 D HN 0.818 nan 8.370 nan 0.000 0.520 126 H N -0.796 118.242 119.070 -0.054 0.000 2.533 126 H HA 0.234 4.798 4.556 0.014 0.000 0.271 126 H C 0.374 175.673 175.328 -0.048 0.000 1.000 126 H CA -0.083 55.891 56.048 -0.123 0.000 1.149 126 H CB 0.087 29.456 29.762 -0.655 0.000 1.375 126 H HN 0.086 nan 8.280 nan 0.000 0.582 127 I N 1.819 122.212 120.570 -0.296 0.000 2.433 127 I HA 0.058 4.237 4.170 0.015 0.000 0.292 127 I C -0.164 175.907 176.117 -0.077 0.000 1.001 127 I CA -0.989 60.194 61.300 -0.194 0.000 1.119 127 I CB 2.236 40.059 38.000 -0.296 0.000 1.289 127 I HN -0.086 nan 8.210 nan 0.000 0.438 128 D N 6.805 127.191 120.400 -0.022 0.000 2.383 128 D HA 0.120 4.769 4.640 0.015 0.000 0.245 128 D C 0.917 177.202 176.300 -0.025 0.000 1.263 128 D CA 0.211 54.208 54.000 -0.005 0.000 0.936 128 D CB 0.811 41.617 40.800 0.012 0.000 1.053 128 D HN 0.472 nan 8.370 nan 0.000 0.507 129 L N 2.796 124.002 121.223 -0.028 0.000 2.093 129 L HA -0.212 4.137 4.340 0.015 0.000 0.208 129 L C 2.134 178.990 176.870 -0.022 0.000 1.085 129 L CA 0.876 55.690 54.840 -0.044 0.000 0.755 129 L CB -0.154 41.880 42.059 -0.042 0.000 0.904 129 L HN 0.322 nan 8.230 nan 0.000 0.435 130 Q N 0.049 119.848 119.800 -0.001 0.000 2.079 130 Q HA -0.105 4.244 4.340 0.015 0.000 0.200 130 Q C 2.428 178.426 176.000 -0.003 0.000 0.974 130 Q CA 1.760 57.565 55.803 0.003 0.000 0.840 130 Q CB -0.530 28.216 28.738 0.013 0.000 0.898 130 Q HN 0.477 nan 8.270 nan 0.000 0.430 131 A N 0.666 123.484 122.820 -0.003 0.000 1.902 131 A HA -0.124 4.204 4.320 0.015 0.000 0.217 131 A C 2.264 179.843 177.584 -0.009 0.000 1.181 131 A CA 1.824 53.859 52.037 -0.003 0.000 0.623 131 A CB -1.050 17.950 19.000 0.001 0.000 0.818 131 A HN 0.378 nan 8.150 nan 0.000 0.443 132 A N -0.123 122.685 122.820 -0.018 0.000 1.877 132 A HA 0.138 4.467 4.320 0.015 0.000 0.216 132 A C 2.533 180.104 177.584 -0.022 0.000 1.186 132 A CA 2.227 54.250 52.037 -0.024 0.000 0.620 132 A CB -1.097 17.877 19.000 -0.043 0.000 0.822 132 A HN 1.089 nan 8.150 nan 0.000 0.443 133 A N -0.076 122.730 122.820 -0.024 0.000 1.883 133 A HA 0.116 4.445 4.320 0.015 0.000 0.217 133 A C 2.518 180.093 177.584 -0.015 0.000 1.186 133 A CA 2.265 54.288 52.037 -0.022 0.000 0.624 133 A CB -1.125 17.863 19.000 -0.020 0.000 0.822 133 A HN 1.169 nan 8.150 nan 0.000 0.444 134 A N -0.487 122.327 122.820 -0.009 0.000 1.978 134 A HA 0.168 4.497 4.320 0.015 0.000 0.220 134 A C 2.222 179.803 177.584 -0.004 0.000 1.170 134 A CA 1.944 53.978 52.037 -0.006 0.000 0.636 134 A CB -0.701 18.298 19.000 -0.002 0.000 0.810 134 A HN 1.155 nan 8.150 nan 0.000 0.448 135 A N -1.964 120.854 122.820 -0.005 0.000 2.251 135 A HA 0.434 4.763 4.320 0.015 0.000 0.209 135 A C 1.677 179.261 177.584 0.001 0.000 1.187 135 A CA 1.077 53.113 52.037 -0.001 0.000 0.823 135 A CB -0.848 18.152 19.000 0.000 0.000 0.846 135 A HN 1.879 nan 8.150 nan 0.000 0.486 136 G N -0.816 107.980 108.800 -0.005 0.000 2.147 136 G HA2 -0.209 3.760 3.960 0.015 0.000 0.244 136 G HA3 -0.209 3.760 3.960 0.015 0.000 0.244 136 G C 0.095 174.993 174.900 -0.004 0.000 1.005 136 G CA 0.375 45.471 45.100 -0.007 0.000 0.713 136 G HN 0.435 nan 8.290 nan 0.000 0.515 137 L N -0.081 121.138 121.223 -0.007 0.000 2.468 137 L HA 0.619 4.968 4.340 0.015 0.000 0.254 137 L C 0.785 177.649 176.870 -0.009 0.000 1.171 137 L CA -0.390 54.449 54.840 -0.002 0.000 0.809 137 L CB 0.961 43.016 42.059 -0.008 0.000 1.155 137 L HN 0.115 nan 8.230 nan 0.000 0.473 138 T N 0.906 115.464 114.554 0.007 0.000 2.797 138 T HA 0.537 4.896 4.350 0.015 0.000 0.279 138 T C -0.508 174.221 174.700 0.048 0.000 0.991 138 T CA -0.387 61.736 62.100 0.038 0.000 0.979 138 T CB 1.814 70.712 68.868 0.050 0.000 0.943 138 T HN 0.219 nan 8.240 nan 0.000 0.444 139 V N 2.379 122.330 119.914 0.061 0.000 2.483 139 V HA 0.877 5.006 4.120 0.015 0.000 0.297 139 V C -0.189 175.937 176.094 0.054 0.000 1.027 139 V CA -0.728 61.577 62.300 0.008 0.000 0.855 139 V CB 1.301 33.075 31.823 -0.082 0.000 0.995 139 V HN 1.112 nan 8.190 nan 0.000 0.424 140 A N 4.422 127.263 122.820 0.035 0.000 2.556 140 A HA 1.004 5.333 4.320 0.015 0.000 0.294 140 A C -0.771 176.771 177.584 -0.071 0.000 1.091 140 A CA -0.615 51.424 52.037 0.004 0.000 0.704 140 A CB 2.129 21.167 19.000 0.063 0.000 1.300 140 A HN 0.929 nan 8.150 nan 0.000 0.406 141 E N -0.498 119.654 120.200 -0.082 0.000 2.445 141 E HA 0.614 4.973 4.350 0.015 0.000 0.273 141 E C -1.542 175.012 176.600 -0.077 0.000 0.961 141 E CA -0.985 55.368 56.400 -0.078 0.000 0.807 141 E CB 1.682 31.353 29.700 -0.048 0.000 1.362 141 E HN 0.270 nan 8.360 nan 0.000 0.453 142 V N 1.993 121.875 119.914 -0.053 0.000 2.162 142 V HA 0.135 4.264 4.120 0.015 0.000 0.255 142 V C -0.079 176.042 176.094 0.044 0.000 1.304 142 V CA -0.321 61.975 62.300 -0.006 0.000 1.198 142 V CB -0.255 31.610 31.823 0.071 0.000 1.333 142 V HN 0.641 nan 8.190 nan 0.000 0.493 143 T N 2.998 117.566 114.554 0.023 0.000 2.908 143 T HA 0.351 4.710 4.350 0.015 0.000 0.301 143 T C 1.379 176.116 174.700 0.060 0.000 1.019 143 T CA 1.310 63.439 62.100 0.049 0.000 1.152 143 T CB 0.671 69.566 68.868 0.046 0.000 0.966 143 T HN 1.142 nan 8.240 nan 0.000 0.540 144 G N 2.699 111.544 108.800 0.076 0.000 2.176 144 G HA2 -0.298 3.671 3.960 0.015 0.000 0.253 144 G HA3 -0.298 3.671 3.960 0.015 0.000 0.253 144 G C 1.153 176.097 174.900 0.074 0.000 0.979 144 G CA 0.344 45.483 45.100 0.065 0.000 0.641 144 G HN 0.669 nan 8.290 nan 0.000 0.530 145 S N 0.752 116.527 115.700 0.125 0.000 2.562 145 S HA 0.025 4.504 4.470 0.015 0.000 0.221 145 S C 1.905 176.567 174.600 0.103 0.000 0.975 145 S CA 0.978 59.249 58.200 0.119 0.000 0.918 145 S CB -0.113 63.206 63.200 0.198 0.000 0.772 145 S HN 0.876 nan 8.310 nan 0.000 0.531 146 N N 0.855 119.653 118.700 0.163 0.000 2.205 146 N HA -0.011 4.737 4.740 0.015 0.000 0.201 146 N C 1.402 176.951 175.510 0.065 0.000 1.128 146 N CA 0.660 53.791 53.050 0.135 0.000 0.867 146 N CB -0.580 38.053 38.487 0.244 0.000 0.996 146 N HN 0.354 nan 8.380 nan 0.000 0.503 147 V N -1.491 118.452 119.914 0.048 0.000 2.358 147 V HA -0.097 4.032 4.120 0.015 0.000 0.246 147 V C 2.101 178.199 176.094 0.007 0.000 1.047 147 V CA 1.121 63.440 62.300 0.031 0.000 1.035 147 V CB -1.010 30.829 31.823 0.027 0.000 0.658 147 V HN 0.049 nan 8.190 nan 0.000 0.452 148 V N 1.329 121.238 119.914 -0.009 0.000 2.427 148 V HA -0.186 3.943 4.120 0.015 0.000 0.248 148 V C 2.873 178.951 176.094 -0.028 0.000 1.051 148 V CA 2.304 64.590 62.300 -0.023 0.000 1.048 148 V CB -0.753 31.050 31.823 -0.033 0.000 0.666 148 V HN 0.656 nan 8.190 nan 0.000 0.456 149 S N 0.221 115.902 115.700 -0.031 0.000 2.356 149 S HA -0.173 4.305 4.470 0.015 0.000 0.223 149 S C 2.016 176.601 174.600 -0.025 0.000 1.032 149 S CA 1.593 59.769 58.200 -0.040 0.000 1.005 149 S CB -0.351 62.820 63.200 -0.047 0.000 0.867 149 S HN 0.399 nan 8.310 nan 0.000 0.449 150 V N 2.151 122.065 119.914 0.000 0.000 2.358 150 V HA -0.138 3.991 4.120 0.015 0.000 0.246 150 V C 2.712 178.797 176.094 -0.015 0.000 1.047 150 V CA 1.508 63.812 62.300 0.007 0.000 1.035 150 V CB -1.336 30.510 31.823 0.040 0.000 0.658 150 V HN 0.540 nan 8.190 nan 0.000 0.452 151 A N -0.119 122.691 122.820 -0.017 0.000 1.883 151 A HA -0.261 4.068 4.320 0.015 0.000 0.217 151 A C 2.180 179.738 177.584 -0.043 0.000 1.186 151 A CA 1.978 53.998 52.037 -0.028 0.000 0.624 151 A CB -0.515 18.471 19.000 -0.023 0.000 0.822 151 A HN 0.613 nan 8.150 nan 0.000 0.444 152 E N -0.676 119.499 120.200 -0.041 0.000 2.085 152 E HA -0.257 4.102 4.350 0.015 0.000 0.194 152 E C 1.742 178.302 176.600 -0.067 0.000 0.994 152 E CA 1.463 57.834 56.400 -0.050 0.000 0.801 152 E CB -0.240 29.430 29.700 -0.050 0.000 0.743 152 E HN 0.708 nan 8.360 nan 0.000 0.453 153 D N 0.301 120.663 120.400 -0.063 0.000 2.144 153 D HA -0.137 4.511 4.640 0.015 0.000 0.200 153 D C 1.710 177.955 176.300 -0.090 0.000 0.978 153 D CA 1.001 54.957 54.000 -0.073 0.000 0.833 153 D CB 0.178 40.946 40.800 -0.053 0.000 0.961 153 D HN 0.162 nan 8.370 nan 0.000 0.470 154 E N -0.133 120.017 120.200 -0.084 0.000 2.058 154 E HA -0.184 4.175 4.350 0.015 0.000 0.194 154 E C 2.231 178.752 176.600 -0.132 0.000 0.997 154 E CA 0.563 56.899 56.400 -0.108 0.000 0.801 154 E CB -0.167 29.480 29.700 -0.089 0.000 0.746 154 E HN 0.304 nan 8.360 nan 0.000 0.450 155 L N 0.819 121.968 121.223 -0.124 0.000 2.042 155 L HA -0.213 4.135 4.340 0.015 0.000 0.210 155 L C 2.588 179.350 176.870 -0.179 0.000 1.076 155 L CA 1.198 55.940 54.840 -0.164 0.000 0.749 155 L CB -0.142 41.837 42.059 -0.134 0.000 0.893 155 L HN 0.249 nan 8.230 nan 0.000 0.432 156 M N -0.651 118.863 119.600 -0.142 0.000 2.082 156 M HA -0.319 4.169 4.480 0.015 0.000 0.258 156 M C 2.391 178.594 176.300 -0.162 0.000 1.069 156 M CA 1.989 57.200 55.300 -0.149 0.000 1.102 156 M CB -0.160 32.357 32.600 -0.138 0.000 1.336 156 M HN 0.174 nan 8.290 nan 0.000 0.404 157 R N 0.035 120.441 120.500 -0.156 0.000 2.092 157 R HA -0.044 4.305 4.340 0.015 0.000 0.231 157 R C 2.093 178.293 176.300 -0.167 0.000 1.119 157 R CA 1.614 57.618 56.100 -0.160 0.000 0.970 157 R CB -0.498 29.696 30.300 -0.176 0.000 0.864 157 R HN 0.464 nan 8.270 nan 0.000 0.440 158 I N 0.933 121.394 120.570 -0.182 0.000 2.118 158 I HA -0.355 3.823 4.170 0.015 0.000 0.241 158 I C 2.212 178.227 176.117 -0.170 0.000 1.070 158 I CA 1.585 62.772 61.300 -0.189 0.000 1.327 158 I CB -0.327 37.542 38.000 -0.219 0.000 1.034 158 I HN 0.153 nan 8.210 nan 0.000 0.405 159 L N 0.136 121.249 121.223 -0.183 0.000 2.027 159 L HA -0.213 4.136 4.340 0.015 0.000 0.206 159 L C 2.530 179.352 176.870 -0.080 0.000 1.074 159 L CA 1.391 56.149 54.840 -0.138 0.000 0.745 159 L CB -0.439 41.533 42.059 -0.145 0.000 0.898 159 L HN 0.199 nan 8.230 nan 0.000 0.433 160 I N -0.255 120.259 120.570 -0.093 0.000 2.118 160 I HA -0.372 3.807 4.170 0.015 0.000 0.241 160 I C 2.441 178.568 176.117 0.016 0.000 1.070 160 I CA 1.634 62.921 61.300 -0.022 0.000 1.327 160 I CB -0.277 37.697 38.000 -0.043 0.000 1.034 160 I HN 0.221 nan 8.210 nan 0.000 0.405 161 L N -0.916 120.279 121.223 -0.048 0.000 2.027 161 L HA -0.236 4.113 4.340 0.015 0.000 0.206 161 L C 2.610 179.457 176.870 -0.038 0.000 1.074 161 L CA 1.151 55.958 54.840 -0.055 0.000 0.745 161 L CB -0.483 41.511 42.059 -0.109 0.000 0.898 161 L HN 0.304 nan 8.230 nan 0.000 0.433 162 M N 0.086 119.656 119.600 -0.049 0.000 2.086 162 M HA -0.167 4.321 4.480 0.015 0.000 0.261 162 M C 2.142 178.471 176.300 0.048 0.000 1.067 162 M CA 1.849 57.138 55.300 -0.019 0.000 1.116 162 M CB -0.296 32.278 32.600 -0.043 0.000 1.348 162 M HN -0.005 nan 8.290 nan 0.000 0.407 163 R N -0.633 119.888 120.500 0.035 0.000 2.310 163 R HA 0.109 4.457 4.340 0.015 0.000 0.202 163 R C 0.275 176.610 176.300 0.058 0.000 0.933 163 R CA 0.368 56.500 56.100 0.053 0.000 1.054 163 R CB -0.453 29.878 30.300 0.053 0.000 0.985 163 R HN 0.441 nan 8.270 nan 0.000 0.489 164 N N 0.080 118.812 118.700 0.053 0.000 2.756 164 N HA -0.234 4.515 4.740 0.015 0.000 0.248 164 N C 0.243 175.792 175.510 0.065 0.000 1.062 164 N CA 0.162 53.232 53.050 0.033 0.000 0.696 164 N CB -1.402 37.073 38.487 -0.020 0.000 0.946 164 N HN 0.278 nan 8.380 nan 0.000 0.548 165 F N 0.055 119.992 119.950 -0.022 0.000 2.095 165 F HA -0.109 4.425 4.527 0.012 0.000 0.298 165 F C 1.925 177.746 175.800 0.034 0.000 1.104 165 F CA 1.959 59.957 58.000 -0.003 0.000 1.232 165 F CB -0.426 38.561 39.000 -0.021 0.000 0.987 165 F HN 0.094 nan 8.300 nan 0.000 0.475 166 V N 1.461 121.342 119.914 -0.054 0.000 2.255 166 V HA -0.246 3.882 4.120 0.015 0.000 0.247 166 V C -0.303 175.715 176.094 -0.126 0.000 1.051 166 V CA 2.553 64.786 62.300 -0.112 0.000 1.018 166 V CB -1.889 29.963 31.823 0.047 0.000 0.641 166 V HN 0.231 nan 8.190 nan 0.000 0.445 167 P HA -0.103 nan 4.420 nan 0.000 0.216 167 P C 1.698 178.919 177.300 -0.132 0.000 1.150 167 P CA 1.801 64.861 63.100 -0.067 0.000 0.837 167 P CB -0.330 31.355 31.700 -0.026 0.000 0.786 168 G N -0.979 107.705 108.800 -0.193 0.000 2.421 168 G HA2 -0.315 3.654 3.960 0.015 0.000 0.216 168 G HA3 -0.315 3.654 3.960 0.015 0.000 0.216 168 G C 1.591 176.318 174.900 -0.289 0.000 1.171 168 G CA 0.680 45.634 45.100 -0.244 0.000 0.775 168 G HN 0.215 nan 8.290 nan 0.000 0.543 169 Y N 2.262 122.211 120.300 -0.585 0.000 2.128 169 Y HA -0.170 4.388 4.550 0.013 0.000 0.284 169 Y C 2.619 178.380 175.900 -0.231 0.000 1.154 169 Y CA 2.067 59.873 58.100 -0.490 0.000 1.149 169 Y CB -0.274 37.737 38.460 -0.748 0.000 0.976 169 Y HN 0.142 nan 8.280 nan 0.000 0.505 170 N N 0.361 118.917 118.700 -0.240 0.000 2.223 170 N HA -0.178 4.571 4.740 0.015 0.000 0.185 170 N C 1.726 177.113 175.510 -0.206 0.000 1.016 170 N CA 1.532 54.455 53.050 -0.213 0.000 0.863 170 N CB -0.389 38.070 38.487 -0.046 0.000 0.983 170 N HN 0.614 nan 8.380 nan 0.000 0.429 171 Q N 0.161 119.852 119.800 -0.182 0.000 2.119 171 Q HA -0.031 4.317 4.340 0.015 0.000 0.201 171 Q C 2.013 177.932 176.000 -0.136 0.000 0.972 171 Q CA 0.768 56.491 55.803 -0.133 0.000 0.847 171 Q CB 0.078 28.734 28.738 -0.137 0.000 0.903 171 Q HN 0.145 nan 8.270 nan 0.000 0.433 172 V N 0.231 120.018 119.914 -0.211 0.000 2.255 172 V HA -0.264 3.864 4.120 0.015 0.000 0.247 172 V C 2.256 178.253 176.094 -0.162 0.000 1.051 172 V CA 1.678 63.880 62.300 -0.163 0.000 1.018 172 V CB -0.497 31.203 31.823 -0.205 0.000 0.641 172 V HN 0.194 nan 8.190 nan 0.000 0.445 173 V N -0.332 119.409 119.914 -0.288 0.000 2.343 173 V HA -0.265 3.864 4.120 0.015 0.000 0.247 173 V C 2.159 178.189 176.094 -0.106 0.000 1.051 173 V CA 2.017 64.188 62.300 -0.214 0.000 1.036 173 V CB -0.762 30.874 31.823 -0.310 0.000 0.654 173 V HN 0.539 nan 8.190 nan 0.000 0.451 174 K N -0.075 120.267 120.400 -0.096 0.000 2.487 174 K HA 0.259 4.588 4.320 0.015 0.000 0.192 174 K C 1.414 178.004 176.600 -0.017 0.000 1.027 174 K CA 0.645 56.906 56.287 -0.045 0.000 1.054 174 K CB 0.165 32.642 32.500 -0.039 0.000 0.824 174 K HN 0.564 nan 8.250 nan 0.000 0.510 175 G N 1.696 110.489 108.800 -0.011 0.000 2.143 175 G HA2 -0.282 3.686 3.960 0.015 0.000 0.249 175 G HA3 -0.282 3.686 3.960 0.015 0.000 0.249 175 G C -0.291 174.642 174.900 0.056 0.000 0.981 175 G CA 0.059 45.173 45.100 0.023 0.000 0.665 175 G HN 0.388 nan 8.290 nan 0.000 0.528 176 E N -1.232 118.998 120.200 0.050 0.000 2.312 176 E HA 0.564 4.923 4.350 0.015 0.000 0.259 176 E C -0.301 176.411 176.600 0.187 0.000 1.122 176 E CA -0.749 55.700 56.400 0.082 0.000 0.922 176 E CB 1.045 30.759 29.700 0.024 0.000 1.109 176 E HN 0.288 nan 8.360 nan 0.000 0.442 177 W N 2.583 123.868 121.300 -0.025 0.000 2.525 177 W HA 0.197 4.867 4.660 0.018 0.000 0.294 177 W C -1.562 174.948 176.519 -0.015 0.000 1.044 177 W CA -0.398 56.935 57.345 -0.020 0.000 1.169 177 W CB 0.721 30.171 29.460 -0.016 0.000 1.042 177 W HN 0.462 nan 8.180 nan 0.000 0.316 178 N N 4.108 122.760 118.700 -0.080 0.000 2.727 178 N HA 0.198 4.946 4.740 0.015 0.000 0.252 178 N C 0.325 175.756 175.510 -0.133 0.000 1.283 178 N CA -0.160 52.867 53.050 -0.039 0.000 0.782 178 N CB 1.046 39.524 38.487 -0.015 0.000 1.199 178 N HN 0.024 nan 8.380 nan 0.000 0.520 179 V N 1.670 121.493 119.914 -0.152 0.000 2.332 179 V HA -0.214 3.915 4.120 0.015 0.000 0.248 179 V C 2.389 178.447 176.094 -0.059 0.000 1.055 179 V CA 2.349 64.554 62.300 -0.159 0.000 1.038 179 V CB -0.906 30.865 31.823 -0.087 0.000 0.651 179 V HN 0.681 nan 8.190 nan 0.000 0.450 180 A N 0.678 123.486 122.820 -0.021 0.000 1.908 180 A HA -0.127 4.201 4.320 0.015 0.000 0.218 180 A C 2.405 180.013 177.584 0.040 0.000 1.181 180 A CA 1.920 53.958 52.037 0.001 0.000 0.627 180 A CB -1.221 17.766 19.000 -0.022 0.000 0.818 180 A HN 0.556 nan 8.150 nan 0.000 0.445 181 G N -0.675 108.131 108.800 0.011 0.000 2.498 181 G HA2 -0.063 3.906 3.960 0.015 0.000 0.219 181 G HA3 -0.063 3.906 3.960 0.015 0.000 0.219 181 G C 1.355 176.387 174.900 0.219 0.000 1.119 181 G CA 1.213 46.352 45.100 0.065 0.000 0.766 181 G HN 0.522 nan 8.290 nan 0.000 0.552 182 I N 0.121 120.752 120.570 0.101 0.000 2.947 182 I HA 0.183 4.362 4.170 0.015 0.000 0.263 182 I C 3.013 179.147 176.117 0.029 0.000 1.130 182 I CA 0.649 61.971 61.300 0.036 0.000 1.448 182 I CB -0.046 37.913 38.000 -0.069 0.000 1.222 182 I HN 0.104 nan 8.210 nan 0.000 0.453 183 A N 1.171 124.009 122.820 0.029 0.000 1.978 183 A HA -0.262 4.067 4.320 0.015 0.000 0.220 183 A C 2.279 179.852 177.584 -0.017 0.000 1.170 183 A CA 1.848 53.874 52.037 -0.019 0.000 0.636 183 A CB -1.195 17.794 19.000 -0.019 0.000 0.810 183 A HN 0.695 nan 8.150 nan 0.000 0.448 184 Y N -2.016 118.237 120.300 -0.077 0.000 2.497 184 Y HA 0.080 4.638 4.550 0.014 0.000 0.292 184 Y C 1.508 177.392 175.900 -0.028 0.000 1.137 184 Y CA 1.035 59.099 58.100 -0.061 0.000 1.285 184 Y CB 0.133 38.577 38.460 -0.026 0.000 0.991 184 Y HN 0.071 nan 8.280 nan 0.000 0.556 185 R N 0.946 121.141 120.500 -0.508 0.000 2.596 185 R HA 0.482 4.831 4.340 0.015 0.000 0.369 185 R C -0.577 175.672 176.300 -0.085 0.000 1.042 185 R CA 0.285 56.161 56.100 -0.374 0.000 1.120 185 R CB 0.671 30.593 30.300 -0.630 0.000 1.353 185 R HN 0.292 nan 8.270 nan 0.000 0.564 186 A N 0.653 123.379 122.820 -0.157 0.000 2.288 186 A HA 0.742 5.071 4.320 0.015 0.000 0.320 186 A C -1.200 176.242 177.584 -0.236 0.000 1.217 186 A CA -0.287 51.699 52.037 -0.084 0.000 0.840 186 A CB 0.716 19.664 19.000 -0.086 0.000 1.179 186 A HN 0.181 nan 8.150 nan 0.000 0.504 187 Y N 0.344 120.617 120.300 -0.046 0.000 2.605 187 Y HA 0.402 4.962 4.550 0.016 0.000 0.343 187 Y C -0.229 175.660 175.900 -0.019 0.000 1.036 187 Y CA -0.795 57.285 58.100 -0.032 0.000 1.065 187 Y CB 1.812 40.245 38.460 -0.044 0.000 1.288 187 Y HN 0.623 nan 8.280 nan 0.000 0.481 188 D N 0.935 121.430 120.400 0.159 0.000 2.313 188 D HA 0.104 4.753 4.640 0.015 0.000 0.247 188 D C 0.664 177.025 176.300 0.102 0.000 1.094 188 D CA -0.260 53.805 54.000 0.108 0.000 0.925 188 D CB 1.617 42.470 40.800 0.089 0.000 1.188 188 D HN 0.426 nan 8.370 nan 0.000 0.430 189 L N 1.058 122.325 121.223 0.074 0.000 2.156 189 L HA 0.007 4.356 4.340 0.015 0.000 0.208 189 L C 0.825 177.730 176.870 0.059 0.000 1.095 189 L CA 1.181 56.036 54.840 0.026 0.000 0.770 189 L CB -0.429 41.595 42.059 -0.058 0.000 0.914 189 L HN 0.471 nan 8.230 nan 0.000 0.439 190 E N -0.481 119.785 120.200 0.110 0.000 2.608 190 E HA 0.153 4.512 4.350 0.015 0.000 0.259 190 E C 1.126 177.765 176.600 0.066 0.000 0.951 190 E CA 0.840 57.301 56.400 0.102 0.000 0.945 190 E CB -0.087 29.668 29.700 0.092 0.000 0.916 190 E HN 0.532 nan 8.360 nan 0.000 0.477 191 G N 3.860 112.692 108.800 0.053 0.000 2.225 191 G HA2 -0.233 3.736 3.960 0.015 0.000 0.254 191 G HA3 -0.233 3.736 3.960 0.015 0.000 0.254 191 G C -0.010 174.899 174.900 0.015 0.000 0.988 191 G CA 0.313 45.434 45.100 0.035 0.000 0.625 191 G HN 0.481 nan 8.290 nan 0.000 0.527 192 K N 1.114 121.516 120.400 0.004 0.000 2.154 192 K HA 0.534 4.863 4.320 0.015 0.000 0.264 192 K C 0.107 176.691 176.600 -0.027 0.000 1.008 192 K CA -0.124 56.145 56.287 -0.030 0.000 0.937 192 K CB 0.812 33.278 32.500 -0.057 0.000 1.002 192 K HN 0.114 nan 8.250 nan 0.000 0.469 193 T N 3.123 117.653 114.554 -0.040 0.000 2.728 193 T HA 0.359 4.718 4.350 0.015 0.000 0.296 193 T C 0.176 174.853 174.700 -0.038 0.000 0.940 193 T CA -0.482 61.602 62.100 -0.028 0.000 1.013 193 T CB 0.187 69.039 68.868 -0.027 0.000 0.912 193 T HN 0.184 nan 8.240 nan 0.000 0.484 194 I N 3.281 123.836 120.570 -0.025 0.000 2.389 194 I HA 0.474 4.652 4.170 0.015 0.000 0.288 194 I C 0.712 176.829 176.117 -0.000 0.000 0.999 194 I CA -0.729 60.551 61.300 -0.034 0.000 1.129 194 I CB 1.316 39.287 38.000 -0.048 0.000 1.288 194 I HN 0.674 nan 8.210 nan 0.000 0.444 195 G N 3.252 112.053 108.800 0.001 0.000 2.417 195 G HA2 0.452 4.421 3.960 0.015 0.000 0.320 195 G HA3 0.452 4.421 3.960 0.015 0.000 0.320 195 G C -0.559 174.369 174.900 0.047 0.000 1.204 195 G CA -0.330 44.792 45.100 0.037 0.000 0.923 195 G HN 0.492 nan 8.290 nan 0.000 0.466 196 T N 1.391 116.000 114.554 0.092 0.000 2.767 196 T HA 0.389 4.748 4.350 0.015 0.000 0.288 196 T C -0.009 174.781 174.700 0.150 0.000 0.963 196 T CA -0.339 61.818 62.100 0.095 0.000 1.019 196 T CB 0.821 69.737 68.868 0.080 0.000 0.923 196 T HN 0.247 nan 8.240 nan 0.000 0.468 197 V N 5.635 125.631 119.914 0.137 0.000 2.339 197 V HA 0.650 4.779 4.120 0.015 0.000 0.261 197 V C 0.952 177.153 176.094 0.177 0.000 1.058 197 V CA 0.264 62.680 62.300 0.193 0.000 0.897 197 V CB -0.185 31.770 31.823 0.220 0.000 1.052 197 V HN 1.329 nan 8.190 nan 0.000 0.480 198 G N 4.168 113.085 108.800 0.195 0.000 2.777 198 G HA2 0.337 4.305 3.960 0.015 0.000 0.686 198 G HA3 0.337 4.305 3.960 0.015 0.000 0.686 198 G C -0.258 174.726 174.900 0.141 0.000 1.177 198 G CA -0.198 44.988 45.100 0.143 0.000 0.775 198 G HN 1.800 nan 8.290 nan 0.000 0.613 199 A N 1.494 124.392 122.820 0.131 0.000 3.292 199 A HA 0.825 5.153 4.320 0.015 0.000 0.231 199 A C 1.122 178.727 177.584 0.036 0.000 0.952 199 A CA 0.880 52.965 52.037 0.079 0.000 1.044 199 A CB -0.077 18.982 19.000 0.100 0.000 1.236 199 A HN 2.319 nan 8.150 nan 0.000 0.525 200 G N 0.281 109.103 108.800 0.036 0.000 2.529 200 G HA2 0.236 4.205 3.960 0.015 0.000 0.234 200 G HA3 0.236 4.205 3.960 0.015 0.000 0.234 200 G C 0.947 175.850 174.900 0.004 0.000 1.527 200 G CA -0.113 45.000 45.100 0.021 0.000 1.062 200 G HN 0.515 nan 8.290 nan 0.000 0.558 201 R N -1.025 119.480 120.500 0.008 0.000 2.073 201 R HA 0.015 4.364 4.340 0.015 0.000 0.234 201 R C 2.631 178.929 176.300 -0.003 0.000 1.134 201 R CA 1.228 57.329 56.100 0.001 0.000 0.952 201 R CB -0.400 29.907 30.300 0.012 0.000 0.850 201 R HN 0.447 nan 8.270 nan 0.000 0.433 202 I N -0.042 120.533 120.570 0.008 0.000 2.252 202 I HA -0.162 4.016 4.170 0.015 0.000 0.245 202 I C 2.527 178.639 176.117 -0.008 0.000 1.102 202 I CA 1.456 62.759 61.300 0.005 0.000 1.385 202 I CB -0.607 37.404 38.000 0.018 0.000 1.064 202 I HN 0.333 nan 8.210 nan 0.000 0.414 203 G N 0.702 109.499 108.800 -0.004 0.000 2.422 203 G HA2 -0.220 3.748 3.960 0.015 0.000 0.218 203 G HA3 -0.220 3.748 3.960 0.015 0.000 0.218 203 G C 1.743 176.614 174.900 -0.049 0.000 1.146 203 G CA 0.536 45.628 45.100 -0.013 0.000 0.769 203 G HN 0.290 nan 8.290 nan 0.000 0.547 204 K N -0.196 120.167 120.400 -0.061 0.000 2.026 204 K HA 0.043 4.372 4.320 0.015 0.000 0.208 204 K C 2.530 179.093 176.600 -0.061 0.000 1.048 204 K CA 0.907 57.142 56.287 -0.088 0.000 0.929 204 K CB -0.316 32.137 32.500 -0.078 0.000 0.713 204 K HN 0.263 nan 8.250 nan 0.000 0.439 205 L N 0.765 121.964 121.223 -0.040 0.000 2.042 205 L HA -0.218 4.131 4.340 0.015 0.000 0.210 205 L C 2.445 179.298 176.870 -0.027 0.000 1.076 205 L CA 0.603 55.425 54.840 -0.029 0.000 0.749 205 L CB -0.489 41.557 42.059 -0.021 0.000 0.893 205 L HN 0.193 nan 8.230 nan 0.000 0.432 206 L N -0.093 121.111 121.223 -0.032 0.000 2.017 206 L HA -0.209 4.140 4.340 0.015 0.000 0.208 206 L C 2.336 179.187 176.870 -0.030 0.000 1.073 206 L CA 1.759 56.578 54.840 -0.035 0.000 0.745 206 L CB -0.416 41.618 42.059 -0.042 0.000 0.894 206 L HN 0.095 nan 8.230 nan 0.000 0.432 207 L N -0.955 120.244 121.223 -0.040 0.000 2.083 207 L HA -0.239 4.110 4.340 0.015 0.000 0.209 207 L C 2.668 179.530 176.870 -0.014 0.000 1.083 207 L CA 1.408 56.226 54.840 -0.037 0.000 0.752 207 L CB -0.639 41.369 42.059 -0.084 0.000 0.899 207 L HN 0.414 nan 8.230 nan 0.000 0.433 208 Q N -0.222 119.566 119.800 -0.020 0.000 2.084 208 Q HA -0.209 4.140 4.340 0.015 0.000 0.202 208 Q C 2.336 178.352 176.000 0.028 0.000 0.978 208 Q CA 1.473 57.273 55.803 -0.005 0.000 0.844 208 Q CB -0.084 28.644 28.738 -0.016 0.000 0.898 208 Q HN 0.451 nan 8.270 nan 0.000 0.426 209 R N 0.015 120.536 120.500 0.036 0.000 2.153 209 R HA 0.011 4.360 4.340 0.015 0.000 0.218 209 R C 2.063 178.479 176.300 0.194 0.000 1.072 209 R CA 0.591 56.745 56.100 0.091 0.000 0.990 209 R CB 0.026 30.363 30.300 0.061 0.000 0.889 209 R HN 0.202 nan 8.270 nan 0.000 0.452 210 L N 0.510 121.805 121.223 0.119 0.000 2.240 210 L HA -0.081 4.268 4.340 0.015 0.000 0.211 210 L C 2.263 179.279 176.870 0.243 0.000 1.106 210 L CA 0.671 55.605 54.840 0.156 0.000 0.793 210 L CB -0.214 41.849 42.059 0.008 0.000 0.927 210 L HN 0.022 nan 8.230 nan 0.000 0.446 211 K N 1.531 122.014 120.400 0.139 0.000 2.034 211 K HA -0.180 4.149 4.320 0.015 0.000 0.214 211 K C -0.663 175.990 176.600 0.089 0.000 1.051 211 K CA 1.933 58.274 56.287 0.090 0.000 0.931 211 K CB -1.449 31.076 32.500 0.042 0.000 0.715 211 K HN 0.165 nan 8.250 nan 0.000 0.446 212 P HA -0.038 nan 4.420 nan 0.000 0.237 212 P C 0.572 177.803 177.300 -0.114 0.000 1.178 212 P CA 0.780 63.839 63.100 -0.070 0.000 0.766 212 P CB -0.068 31.520 31.700 -0.187 0.000 0.876 213 F N 0.537 120.479 119.950 -0.013 0.000 2.604 213 F HA 0.231 4.769 4.527 0.018 0.000 0.298 213 F C 1.758 177.555 175.800 -0.006 0.000 1.131 213 F CA 1.089 59.082 58.000 -0.011 0.000 1.457 213 F CB -0.949 38.042 39.000 -0.015 0.000 1.095 213 F HN 0.025 nan 8.300 nan 0.000 0.574 214 G N 0.413 109.297 108.800 0.139 0.000 2.256 214 G HA2 -0.271 3.698 3.960 0.015 0.000 0.272 214 G HA3 -0.271 3.698 3.960 0.015 0.000 0.272 214 G C -0.096 174.854 174.900 0.084 0.000 1.076 214 G CA -0.134 45.017 45.100 0.084 0.000 0.882 214 G HN 0.348 nan 8.290 nan 0.000 0.497 215 C N -0.471 118.882 119.300 0.088 0.000 2.325 215 C HA 0.619 5.088 4.460 0.015 0.000 0.370 215 C C 1.017 176.033 174.990 0.042 0.000 1.217 215 C CA -0.760 58.291 59.018 0.054 0.000 2.254 215 C CB 1.486 29.249 27.740 0.038 0.000 2.282 215 C HN 0.688 nan 8.230 nan 0.000 0.564 216 N N 1.234 119.950 118.700 0.028 0.000 2.500 216 N HA 0.373 5.122 4.740 0.015 0.000 0.236 216 N C -1.389 174.140 175.510 0.032 0.000 1.022 216 N CA -0.259 52.808 53.050 0.029 0.000 0.935 216 N CB 0.271 38.768 38.487 0.017 0.000 1.147 216 N HN 0.527 nan 8.380 nan 0.000 0.512 217 L N 4.656 125.911 121.223 0.052 0.000 2.275 217 L HA 0.490 4.838 4.340 0.015 0.000 0.288 217 L C -0.284 176.653 176.870 0.111 0.000 1.046 217 L CA -0.646 54.236 54.840 0.070 0.000 0.805 217 L CB 1.349 43.451 42.059 0.072 0.000 1.193 217 L HN 0.355 nan 8.230 nan 0.000 0.426 218 L N 3.961 125.253 121.223 0.115 0.000 2.354 218 L HA 0.600 4.948 4.340 0.015 0.000 0.269 218 L C -1.031 175.979 176.870 0.233 0.000 1.005 218 L CA -0.979 53.940 54.840 0.131 0.000 0.819 218 L CB 1.968 44.051 42.059 0.040 0.000 1.311 218 L HN 0.458 nan 8.230 nan 0.000 0.423 219 Y N -0.363 119.967 120.300 0.049 0.000 2.562 219 Y HA 0.703 5.261 4.550 0.013 0.000 0.345 219 Y C -1.172 174.764 175.900 0.060 0.000 1.045 219 Y CA -1.317 56.829 58.100 0.077 0.000 1.028 219 Y CB 1.238 39.763 38.460 0.108 0.000 1.297 219 Y HN 0.573 nan 8.280 nan 0.000 0.463 220 H N 1.820 120.877 119.070 -0.021 0.000 2.600 220 H HA 0.711 5.276 4.556 0.016 0.000 0.357 220 H C -1.755 173.650 175.328 0.129 0.000 1.106 220 H CA -0.331 55.623 56.048 -0.157 0.000 1.193 220 H CB 1.807 31.476 29.762 -0.155 0.000 1.594 220 H HN 0.897 nan 8.280 nan 0.000 0.526 221 D N 2.087 122.209 120.400 -0.463 0.000 2.692 221 D HA 0.144 4.793 4.640 0.015 0.000 0.290 221 D C 0.344 176.545 176.300 -0.165 0.000 1.281 221 D CA -0.579 53.322 54.000 -0.165 0.000 0.804 221 D CB 1.512 42.419 40.800 0.177 0.000 1.331 221 D HN 0.626 nan 8.370 nan 0.000 0.432 222 R N -0.306 120.162 120.500 -0.054 0.000 2.189 222 R HA 0.126 4.474 4.340 0.015 0.000 0.223 222 R C 0.383 176.688 176.300 0.008 0.000 1.092 222 R CA 0.671 56.768 56.100 -0.005 0.000 0.989 222 R CB -0.051 30.255 30.300 0.010 0.000 0.876 222 R HN 0.162 nan 8.270 nan 0.000 0.457 223 L N 0.237 121.462 121.223 0.003 0.000 2.409 223 L HA 0.290 4.638 4.340 0.015 0.000 0.272 223 L C -0.952 175.842 176.870 -0.126 0.000 0.980 223 L CA -0.835 53.967 54.840 -0.064 0.000 0.826 223 L CB 1.939 43.985 42.059 -0.021 0.000 1.268 223 L HN -0.066 nan 8.230 nan 0.000 0.407 224 Q N 3.555 123.111 119.800 -0.407 0.000 2.364 224 Q HA 0.333 4.682 4.340 0.015 0.000 0.267 224 Q C -0.410 175.545 176.000 -0.075 0.000 0.999 224 Q CA -0.051 55.475 55.803 -0.463 0.000 0.886 224 Q CB 0.845 29.166 28.738 -0.694 0.000 1.243 224 Q HN 0.708 nan 8.270 nan 0.000 0.415 225 M N 1.900 121.558 119.600 0.097 0.000 2.228 225 M HA 0.245 4.733 4.480 0.015 0.000 0.326 225 M C 0.251 176.544 176.300 -0.013 0.000 1.122 225 M CA -0.386 54.911 55.300 -0.005 0.000 1.161 225 M CB 0.667 33.208 32.600 -0.099 0.000 1.437 225 M HN 0.739 nan 8.290 nan 0.000 0.465 226 A N 2.364 125.168 122.820 -0.028 0.000 2.555 226 A HA 0.133 4.462 4.320 0.015 0.000 0.233 226 A C -1.715 175.865 177.584 -0.005 0.000 1.060 226 A CA -0.975 51.049 52.037 -0.021 0.000 0.759 226 A CB -0.754 18.232 19.000 -0.022 0.000 0.995 226 A HN 0.636 nan 8.150 nan 0.000 0.506 227 P HA -0.064 nan 4.420 nan 0.000 0.218 227 P C 1.617 178.924 177.300 0.012 0.000 1.148 227 P CA 1.981 65.089 63.100 0.013 0.000 0.822 227 P CB 0.022 31.727 31.700 0.008 0.000 0.784 228 E N 0.334 120.535 120.200 0.001 0.000 2.058 228 E HA -0.200 4.159 4.350 0.015 0.000 0.194 228 E C 2.023 178.619 176.600 -0.006 0.000 0.997 228 E CA 1.518 57.916 56.400 -0.002 0.000 0.801 228 E CB -1.563 28.133 29.700 -0.008 0.000 0.746 228 E HN 0.239 nan 8.360 nan 0.000 0.450 229 L N -0.312 120.902 121.223 -0.015 0.000 2.109 229 L HA -0.097 4.252 4.340 0.015 0.000 0.207 229 L C 2.775 179.627 176.870 -0.029 0.000 1.086 229 L CA 1.384 56.205 54.840 -0.031 0.000 0.760 229 L CB -0.120 41.908 42.059 -0.053 0.000 0.910 229 L HN 0.443 nan 8.230 nan 0.000 0.437 230 E N -0.381 119.817 120.200 -0.003 0.000 2.085 230 E HA -0.272 4.087 4.350 0.015 0.000 0.194 230 E C 2.256 178.880 176.600 0.040 0.000 0.994 230 E CA 1.931 58.356 56.400 0.042 0.000 0.801 230 E CB 0.043 29.811 29.700 0.113 0.000 0.743 230 E HN 0.375 nan 8.360 nan 0.000 0.453 231 K N 0.661 121.078 120.400 0.028 0.000 2.097 231 K HA -0.134 4.194 4.320 0.015 0.000 0.205 231 K C 1.773 178.382 176.600 0.015 0.000 1.050 231 K CA 1.480 57.781 56.287 0.024 0.000 0.938 231 K CB -0.681 31.830 32.500 0.018 0.000 0.718 231 K HN 0.270 nan 8.250 nan 0.000 0.442 232 E N 0.602 120.804 120.200 0.004 0.000 2.106 232 E HA -0.104 4.255 4.350 0.015 0.000 0.192 232 E C 2.276 178.876 176.600 -0.000 0.000 0.984 232 E CA 1.851 58.250 56.400 -0.002 0.000 0.806 232 E CB -0.195 29.499 29.700 -0.010 0.000 0.750 232 E HN 0.871 nan 8.360 nan 0.000 0.458 233 T N -3.505 111.046 114.554 -0.004 0.000 3.054 233 T HA 0.172 4.531 4.350 0.015 0.000 0.259 233 T C 1.675 176.387 174.700 0.022 0.000 1.092 233 T CA 0.492 62.591 62.100 -0.002 0.000 1.121 233 T CB 0.415 69.263 68.868 -0.034 0.000 0.912 233 T HN 0.265 nan 8.240 nan 0.000 0.489 234 G N 1.620 110.439 108.800 0.032 0.000 2.168 234 G HA2 -0.093 3.876 3.960 0.015 0.000 0.263 234 G HA3 -0.093 3.876 3.960 0.015 0.000 0.263 234 G C 0.274 175.221 174.900 0.079 0.000 0.977 234 G CA 0.069 45.200 45.100 0.051 0.000 0.659 234 G HN 1.228 nan 8.290 nan 0.000 0.533 235 A N -0.151 122.723 122.820 0.091 0.000 2.401 235 A HA 0.655 4.984 4.320 0.015 0.000 0.259 235 A C 0.470 178.239 177.584 0.309 0.000 1.103 235 A CA 0.653 52.796 52.037 0.177 0.000 0.789 235 A CB 0.588 19.655 19.000 0.111 0.000 1.035 235 A HN 0.800 nan 8.150 nan 0.000 0.491 236 K N 2.669 123.250 120.400 0.302 0.000 2.244 236 K HA 0.464 4.793 4.320 0.015 0.000 0.260 236 K C -1.228 175.447 176.600 0.126 0.000 0.951 236 K CA -0.534 55.886 56.287 0.222 0.000 0.826 236 K CB 0.799 33.364 32.500 0.110 0.000 1.108 236 K HN 0.518 nan 8.250 nan 0.000 0.433 237 F N 4.716 124.557 119.950 -0.182 0.000 2.456 237 F HA 0.279 4.816 4.527 0.017 0.000 0.358 237 F C -0.906 174.715 175.800 -0.298 0.000 1.095 237 F CA -0.125 57.492 58.000 -0.637 0.000 1.216 237 F CB 0.877 39.580 39.000 -0.495 0.000 1.125 237 F HN 0.168 nan 8.300 nan 0.000 0.549 238 V N 7.346 126.659 119.914 -1.001 0.000 2.349 238 V HA 0.136 4.264 4.120 0.015 0.000 0.284 238 V C 0.606 176.208 176.094 -0.820 0.000 1.014 238 V CA -0.583 61.328 62.300 -0.647 0.000 0.826 238 V CB 0.990 32.622 31.823 -0.318 0.000 1.009 238 V HN 0.864 nan 8.190 nan 0.000 0.431 239 E N 3.196 122.975 120.200 -0.702 0.000 2.085 239 E HA -0.184 4.175 4.350 0.015 0.000 0.194 239 E C 0.936 177.469 176.600 -0.111 0.000 0.994 239 E CA 1.439 57.623 56.400 -0.361 0.000 0.801 239 E CB 0.149 29.817 29.700 -0.053 0.000 0.743 239 E HN 0.721 nan 8.360 nan 0.000 0.453 240 D N -0.001 120.292 120.400 -0.179 0.000 2.347 240 D HA -0.006 4.643 4.640 0.015 0.000 0.235 240 D C 0.874 176.986 176.300 -0.314 0.000 1.149 240 D CA -0.233 53.654 54.000 -0.187 0.000 0.850 240 D CB 1.117 41.842 40.800 -0.126 0.000 1.061 240 D HN 0.166 nan 8.370 nan 0.000 0.487 241 L N 4.553 125.466 121.223 -0.516 0.000 2.131 241 L HA -0.163 4.186 4.340 0.015 0.000 0.210 241 L C 1.756 178.456 176.870 -0.284 0.000 1.092 241 L CA 1.521 56.027 54.840 -0.557 0.000 0.759 241 L CB -0.513 41.141 42.059 -0.676 0.000 0.903 241 L HN 0.287 nan 8.230 nan 0.000 0.435 242 N N -0.961 117.606 118.700 -0.221 0.000 2.396 242 N HA -0.146 4.603 4.740 0.015 0.000 0.180 242 N C 1.690 177.130 175.510 -0.118 0.000 1.028 242 N CA 0.894 53.852 53.050 -0.152 0.000 0.893 242 N CB -0.176 38.234 38.487 -0.128 0.000 0.967 242 N HN 0.619 nan 8.380 nan 0.000 0.440 243 E N 0.274 120.398 120.200 -0.127 0.000 2.072 243 E HA -0.096 4.262 4.350 0.015 0.000 0.190 243 E C 2.150 178.693 176.600 -0.096 0.000 0.982 243 E CA 0.846 57.186 56.400 -0.100 0.000 0.803 243 E CB -0.165 29.474 29.700 -0.102 0.000 0.755 243 E HN 0.412 nan 8.360 nan 0.000 0.453 244 M N 0.527 120.052 119.600 -0.126 0.000 2.099 244 M HA -0.151 4.338 4.480 0.015 0.000 0.262 244 M C 2.140 178.404 176.300 -0.059 0.000 1.067 244 M CA 1.303 56.544 55.300 -0.098 0.000 1.124 244 M CB 0.007 32.536 32.600 -0.118 0.000 1.353 244 M HN 0.197 nan 8.290 nan 0.000 0.410 245 L N -0.076 121.113 121.223 -0.057 0.000 2.046 245 L HA -0.148 4.201 4.340 0.015 0.000 0.208 245 L C -0.670 176.201 176.870 0.001 0.000 1.077 245 L CA 1.251 56.088 54.840 -0.005 0.000 0.747 245 L CB -2.044 40.018 42.059 0.005 0.000 0.896 245 L HN 0.242 nan 8.230 nan 0.000 0.432 246 P HA -0.135 nan 4.420 nan 0.000 0.223 246 P C 1.076 178.365 177.300 -0.018 0.000 1.151 246 P CA 1.198 64.294 63.100 -0.007 0.000 0.787 246 P CB 0.014 31.706 31.700 -0.012 0.000 0.788 247 K N -1.626 118.759 120.400 -0.026 0.000 2.432 247 K HA 0.036 4.365 4.320 0.015 0.000 0.196 247 K C 0.221 176.800 176.600 -0.034 0.000 1.038 247 K CA 0.242 56.512 56.287 -0.029 0.000 0.986 247 K CB -0.250 32.233 32.500 -0.030 0.000 0.782 247 K HN 0.158 nan 8.250 nan 0.000 0.485 248 C N 2.227 121.508 119.300 -0.031 0.000 2.435 248 C HA 0.139 4.608 4.460 0.015 0.000 0.375 248 C C 1.421 176.371 174.990 -0.066 0.000 1.281 248 C CA -0.963 58.031 59.018 -0.040 0.000 1.963 248 C CB 0.546 28.272 27.740 -0.023 0.000 2.490 248 C HN 0.441 nan 8.230 nan 0.000 0.557 249 D N 1.050 121.399 120.400 -0.086 0.000 2.162 249 D HA -0.011 4.638 4.640 0.015 0.000 0.203 249 D C 0.370 176.594 176.300 -0.127 0.000 0.967 249 D CA 1.382 55.306 54.000 -0.126 0.000 0.840 249 D CB 0.303 41.016 40.800 -0.144 0.000 0.972 249 D HN 0.367 nan 8.370 nan 0.000 0.482 250 V N 1.561 121.412 119.914 -0.106 0.000 2.588 250 V HA 0.369 4.498 4.120 0.015 0.000 0.304 250 V C -0.132 175.910 176.094 -0.088 0.000 1.042 250 V CA -0.710 61.523 62.300 -0.113 0.000 0.877 250 V CB 2.626 34.375 31.823 -0.124 0.000 0.996 250 V HN -0.108 nan 8.190 nan 0.000 0.425 251 I N 4.343 124.852 120.570 -0.101 0.000 2.404 251 I HA 0.554 4.732 4.170 0.015 0.000 0.293 251 I C -0.749 175.289 176.117 -0.131 0.000 0.992 251 I CA -0.858 60.393 61.300 -0.081 0.000 1.149 251 I CB 2.117 40.081 38.000 -0.060 0.000 1.315 251 I HN 0.286 nan 8.210 nan 0.000 0.446 252 V N 6.680 126.540 119.914 -0.090 0.000 2.448 252 V HA 0.386 4.515 4.120 0.015 0.000 0.295 252 V C 0.025 176.078 176.094 -0.069 0.000 1.025 252 V CA -0.704 61.532 62.300 -0.108 0.000 0.859 252 V CB 1.815 33.589 31.823 -0.082 0.000 0.988 252 V HN 0.390 nan 8.190 nan 0.000 0.431 253 I N 4.672 125.179 120.570 -0.104 0.000 2.352 253 I HA 0.377 4.556 4.170 0.015 0.000 0.290 253 I C 0.436 176.553 176.117 -0.001 0.000 1.036 253 I CA 0.132 61.405 61.300 -0.045 0.000 1.336 253 I CB 0.752 38.699 38.000 -0.089 0.000 1.407 253 I HN 0.615 nan 8.210 nan 0.000 0.497 254 N N 6.469 125.196 118.700 0.046 0.000 2.628 254 N HA 0.298 5.047 4.740 0.015 0.000 0.299 254 N C -0.875 174.678 175.510 0.072 0.000 1.834 254 N CA -0.240 52.840 53.050 0.050 0.000 0.871 254 N CB 0.838 39.352 38.487 0.044 0.000 1.377 254 N HN 0.454 nan 8.380 nan 0.000 0.493 255 M N 0.127 119.776 119.600 0.083 0.000 2.716 255 M HA 0.616 5.105 4.480 0.015 0.000 0.307 255 M C -2.365 173.979 176.300 0.073 0.000 1.223 255 M CA -1.853 53.498 55.300 0.086 0.000 0.871 255 M CB 1.204 33.870 32.600 0.110 0.000 1.739 255 M HN -0.135 nan 8.290 nan 0.000 0.475 256 P HA 0.214 nan 4.420 nan 0.000 0.274 256 P C -1.078 176.257 177.300 0.058 0.000 1.237 256 P CA -0.545 62.585 63.100 0.050 0.000 0.793 256 P CB 0.592 32.310 31.700 0.030 0.000 0.977 257 L N 2.552 123.807 121.223 0.053 0.000 2.385 257 L HA 0.262 4.610 4.340 0.015 0.000 0.281 257 L C 0.369 177.263 176.870 0.039 0.000 1.106 257 L CA 0.907 55.780 54.840 0.054 0.000 0.856 257 L CB -0.833 41.256 42.059 0.051 0.000 1.186 257 L HN 0.603 nan 8.230 nan 0.000 0.453 258 T N -0.061 114.518 114.554 0.041 0.000 2.888 258 T HA 0.610 4.969 4.350 0.015 0.000 0.288 258 T C 1.055 175.772 174.700 0.029 0.000 1.063 258 T CA -0.110 62.008 62.100 0.028 0.000 1.010 258 T CB 1.119 70.002 68.868 0.026 0.000 1.214 258 T HN 0.405 nan 8.240 nan 0.000 0.533 259 E N 0.170 120.382 120.200 0.020 0.000 2.130 259 E HA -0.181 4.178 4.350 0.015 0.000 0.196 259 E C 2.164 178.776 176.600 0.020 0.000 0.998 259 E CA 2.312 58.723 56.400 0.018 0.000 0.806 259 E CB -1.040 28.667 29.700 0.012 0.000 0.738 259 E HN 0.640 nan 8.360 nan 0.000 0.459 260 K N 0.125 120.538 120.400 0.022 0.000 2.103 260 K HA -0.096 4.232 4.320 0.015 0.000 0.204 260 K C 2.657 179.274 176.600 0.027 0.000 1.052 260 K CA 2.023 58.322 56.287 0.020 0.000 0.945 260 K CB -0.766 31.747 32.500 0.023 0.000 0.722 260 K HN 0.818 nan 8.250 nan 0.000 0.443 261 T N -2.313 112.270 114.554 0.047 0.000 3.057 261 T HA 0.167 4.526 4.350 0.015 0.000 0.254 261 T C 1.088 175.842 174.700 0.090 0.000 1.094 261 T CA -0.138 62.007 62.100 0.075 0.000 1.088 261 T CB -0.328 68.600 68.868 0.099 0.000 0.934 261 T HN 0.329 nan 8.240 nan 0.000 0.497 262 R N 1.196 121.737 120.500 0.067 0.000 2.458 262 R HA 0.348 4.697 4.340 0.015 0.000 0.303 262 R C 1.368 177.711 176.300 0.071 0.000 1.013 262 R CA 1.052 57.193 56.100 0.069 0.000 1.026 262 R CB -0.539 29.790 30.300 0.047 0.000 0.948 262 R HN 0.502 nan 8.270 nan 0.000 0.417 263 G N 4.593 113.452 108.800 0.099 0.000 2.187 263 G HA2 -0.385 3.583 3.960 0.015 0.000 0.261 263 G HA3 -0.385 3.583 3.960 0.015 0.000 0.261 263 G C 0.663 175.617 174.900 0.090 0.000 1.000 263 G CA 0.861 46.020 45.100 0.098 0.000 0.718 263 G HN 0.801 nan 8.290 nan 0.000 0.519 264 M N -2.385 117.272 119.600 0.095 0.000 2.229 264 M HA 0.366 4.855 4.480 0.015 0.000 0.264 264 M C 1.081 177.302 176.300 -0.132 0.000 1.063 264 M CA 1.263 56.549 55.300 -0.024 0.000 1.114 264 M CB -0.104 32.465 32.600 -0.052 0.000 1.387 264 M HN 0.032 nan 8.290 nan 0.000 0.420 265 F N 3.448 123.422 119.950 0.041 0.000 2.567 265 F HA 0.265 4.787 4.527 -0.008 0.000 0.352 265 F C 0.330 176.153 175.800 0.038 0.000 1.229 265 F CA -0.947 57.077 58.000 0.040 0.000 1.228 265 F CB -0.684 38.350 39.000 0.056 0.000 1.568 265 F HN 0.370 nan 8.300 nan 0.000 0.634 266 N N -0.904 117.845 118.700 0.082 0.000 2.643 266 N HA 0.171 4.920 4.740 0.015 0.000 0.305 266 N C 1.093 176.629 175.510 0.043 0.000 1.283 266 N CA -0.742 52.345 53.050 0.062 0.000 0.946 266 N CB 0.326 38.825 38.487 0.020 0.000 1.149 266 N HN -0.065 nan 8.380 nan 0.000 0.600 267 K N -0.509 119.903 120.400 0.020 0.000 2.063 267 K HA -0.191 4.138 4.320 0.015 0.000 0.208 267 K C 1.771 178.355 176.600 -0.028 0.000 1.048 267 K CA 2.061 58.347 56.287 -0.001 0.000 0.928 267 K CB -0.918 31.577 32.500 -0.009 0.000 0.713 267 K HN 0.746 nan 8.250 nan 0.000 0.442 268 E N 0.434 120.613 120.200 -0.034 0.000 2.033 268 E HA -0.182 4.177 4.350 0.015 0.000 0.199 268 E C 2.096 178.661 176.600 -0.058 0.000 1.011 268 E CA 2.173 58.543 56.400 -0.051 0.000 0.815 268 E CB -0.545 29.123 29.700 -0.053 0.000 0.755 268 E HN 0.451 nan 8.360 nan 0.000 0.451 269 L N -0.051 121.130 121.223 -0.069 0.000 2.056 269 L HA -0.068 4.281 4.340 0.015 0.000 0.207 269 L C 2.518 179.386 176.870 -0.003 0.000 1.078 269 L CA 1.206 55.984 54.840 -0.103 0.000 0.749 269 L CB -0.208 41.690 42.059 -0.269 0.000 0.901 269 L HN 0.321 nan 8.230 nan 0.000 0.433 270 I N -0.275 120.335 120.570 0.067 0.000 2.208 270 I HA -0.249 3.929 4.170 0.015 0.000 0.245 270 I C 2.528 178.694 176.117 0.082 0.000 1.097 270 I CA 1.363 62.759 61.300 0.159 0.000 1.363 270 I CB -0.786 37.308 38.000 0.157 0.000 1.051 270 I HN 0.330 nan 8.210 nan 0.000 0.413 271 G N 0.795 109.542 108.800 -0.087 0.000 2.475 271 G HA2 -0.242 3.727 3.960 0.015 0.000 0.220 271 G HA3 -0.242 3.727 3.960 0.015 0.000 0.220 271 G C 1.682 176.524 174.900 -0.097 0.000 1.125 271 G CA 0.662 45.603 45.100 -0.265 0.000 0.755 271 G HN 0.367 nan 8.290 nan 0.000 0.565 272 K N -0.317 120.091 120.400 0.013 0.000 2.418 272 K HA 0.218 4.547 4.320 0.015 0.000 0.195 272 K C 0.728 177.396 176.600 0.114 0.000 1.035 272 K CA -0.242 56.071 56.287 0.043 0.000 1.003 272 K CB 0.071 32.567 32.500 -0.007 0.000 0.793 272 K HN 0.277 nan 8.250 nan 0.000 0.494 273 L N 1.928 123.275 121.223 0.207 0.000 2.467 273 L HA 0.059 4.408 4.340 0.015 0.000 0.270 273 L C 0.573 177.518 176.870 0.124 0.000 1.205 273 L CA -0.234 54.706 54.840 0.166 0.000 0.828 273 L CB 0.131 42.295 42.059 0.175 0.000 1.101 273 L HN -0.009 nan 8.230 nan 0.000 0.479 274 K N 1.853 122.241 120.400 -0.020 0.000 2.524 274 K HA -0.072 4.257 4.320 0.015 0.000 0.279 274 K C 0.104 176.498 176.600 -0.342 0.000 0.993 274 K CA 0.291 56.513 56.287 -0.109 0.000 1.030 274 K CB 0.322 32.754 32.500 -0.114 0.000 0.891 274 K HN 0.389 nan 8.250 nan 0.000 0.488 275 K N 1.486 121.667 120.400 -0.365 0.000 2.451 275 K HA -0.041 4.288 4.320 0.015 0.000 0.280 275 K C 0.641 177.046 176.600 -0.324 0.000 1.020 275 K CA 0.931 56.897 56.287 -0.536 0.000 1.008 275 K CB 0.183 32.580 32.500 -0.171 0.000 0.917 275 K HN 0.757 nan 8.250 nan 0.000 0.478 276 G N 2.199 110.806 108.800 -0.322 0.000 2.157 276 G HA2 -0.264 3.704 3.960 0.015 0.000 0.248 276 G HA3 -0.264 3.704 3.960 0.015 0.000 0.248 276 G C 0.074 174.852 174.900 -0.204 0.000 0.979 276 G CA -0.016 44.960 45.100 -0.207 0.000 0.650 276 G HN 0.699 nan 8.290 nan 0.000 0.529 277 V N 1.049 120.829 119.914 -0.222 0.000 2.928 277 V HA 0.428 4.557 4.120 0.015 0.000 0.307 277 V C 0.818 176.830 176.094 -0.137 0.000 1.105 277 V CA 0.429 62.632 62.300 -0.163 0.000 1.223 277 V CB 0.763 32.516 31.823 -0.118 0.000 0.930 277 V HN 0.367 nan 8.190 nan 0.000 0.499 278 L N 7.346 128.485 121.223 -0.140 0.000 2.322 278 L HA 0.598 4.947 4.340 0.015 0.000 0.281 278 L C -0.401 176.369 176.870 -0.168 0.000 1.014 278 L CA -0.401 54.350 54.840 -0.147 0.000 0.815 278 L CB 1.613 43.580 42.059 -0.153 0.000 1.247 278 L HN 0.481 nan 8.230 nan 0.000 0.421 279 I N 3.391 123.835 120.570 -0.209 0.000 2.436 279 I HA 0.454 4.632 4.170 0.015 0.000 0.289 279 I C -0.700 175.120 176.117 -0.494 0.000 1.010 279 I CA -0.817 60.307 61.300 -0.292 0.000 1.098 279 I CB 2.364 40.238 38.000 -0.210 0.000 1.266 279 I HN 0.206 nan 8.210 nan 0.000 0.434 280 V N 5.165 124.823 119.914 -0.426 0.000 2.495 280 V HA 0.455 4.584 4.120 0.015 0.000 0.298 280 V C -0.481 175.366 176.094 -0.412 0.000 1.031 280 V CA -0.527 61.503 62.300 -0.449 0.000 0.871 280 V CB 1.889 33.539 31.823 -0.287 0.000 0.988 280 V HN 0.729 nan 8.190 nan 0.000 0.432 281 N N 3.551 121.975 118.700 -0.460 0.000 2.640 281 N HA 0.324 5.072 4.740 0.015 0.000 0.262 281 N C -0.427 174.989 175.510 -0.157 0.000 1.174 281 N CA -0.275 52.610 53.050 -0.274 0.000 0.791 281 N CB 0.944 39.296 38.487 -0.226 0.000 1.279 281 N HN 0.481 nan 8.380 nan 0.000 0.535 282 N N 1.187 119.840 118.700 -0.078 0.000 2.273 282 N HA 0.330 5.079 4.740 0.015 0.000 0.231 282 N C 0.629 176.176 175.510 0.063 0.000 1.134 282 N CA 0.048 53.107 53.050 0.015 0.000 0.856 282 N CB 0.954 39.449 38.487 0.013 0.000 1.068 282 N HN 0.589 nan 8.380 nan 0.000 0.510 283 A N 0.175 123.018 122.820 0.039 0.000 2.070 283 A HA 0.402 4.731 4.320 0.015 0.000 0.221 283 A C 0.414 178.035 177.584 0.062 0.000 1.603 283 A CA 0.718 52.789 52.037 0.056 0.000 0.639 283 A CB 0.530 19.558 19.000 0.047 0.000 1.235 283 A HN 0.014 nan 8.150 nan 0.000 0.518 284 R N -1.730 118.811 120.500 0.067 0.000 2.584 284 R HA 0.371 4.720 4.340 0.015 0.000 0.276 284 R C 0.843 177.211 176.300 0.114 0.000 1.046 284 R CA 0.083 56.223 56.100 0.068 0.000 0.906 284 R CB 1.060 31.398 30.300 0.063 0.000 1.215 284 R HN 0.451 nan 8.270 nan 0.000 0.449 285 G N 1.091 109.965 108.800 0.122 0.000 2.422 285 G HA2 -0.256 3.713 3.960 0.015 0.000 0.218 285 G HA3 -0.256 3.713 3.960 0.015 0.000 0.218 285 G C 0.995 176.008 174.900 0.187 0.000 1.146 285 G CA 1.053 46.272 45.100 0.199 0.000 0.769 285 G HN 0.602 nan 8.290 nan 0.000 0.547 286 A N 0.121 123.008 122.820 0.111 0.000 2.239 286 A HA 0.302 4.631 4.320 0.015 0.000 0.209 286 A C 2.162 179.826 177.584 0.134 0.000 1.171 286 A CA 0.274 52.369 52.037 0.097 0.000 0.768 286 A CB -0.280 18.755 19.000 0.059 0.000 0.790 286 A HN 0.402 nan 8.150 nan 0.000 0.478 287 I N -0.176 120.492 120.570 0.164 0.000 2.394 287 I HA -0.137 4.041 4.170 0.015 0.000 0.251 287 I C 0.465 176.749 176.117 0.278 0.000 1.136 287 I CA 0.448 61.871 61.300 0.205 0.000 1.425 287 I CB -0.188 37.931 38.000 0.198 0.000 1.079 287 I HN 0.267 nan 8.210 nan 0.000 0.425 288 M N 0.949 120.715 119.600 0.277 0.000 2.216 288 M HA 0.213 4.702 4.480 0.015 0.000 0.356 288 M C 0.080 176.534 176.300 0.257 0.000 1.205 288 M CA -0.035 55.449 55.300 0.306 0.000 1.122 288 M CB 0.269 33.074 32.600 0.343 0.000 1.571 288 M HN 0.013 nan 8.290 nan 0.000 0.464 289 E N 2.358 122.688 120.200 0.217 0.000 2.299 289 E HA 0.039 4.398 4.350 0.015 0.000 0.272 289 E C 0.982 177.694 176.600 0.187 0.000 1.043 289 E CA -0.149 56.340 56.400 0.148 0.000 0.895 289 E CB 1.328 31.093 29.700 0.107 0.000 1.011 289 E HN 0.442 nan 8.360 nan 0.000 0.432 290 R N 2.956 123.527 120.500 0.117 0.000 2.073 290 R HA -0.212 4.136 4.340 0.015 0.000 0.234 290 R C 1.772 178.204 176.300 0.221 0.000 1.134 290 R CA 1.792 57.959 56.100 0.112 0.000 0.952 290 R CB 0.033 30.189 30.300 -0.240 0.000 0.850 290 R HN 0.475 nan 8.270 nan 0.000 0.433 291 Q N 0.095 119.952 119.800 0.095 0.000 2.172 291 Q HA 0.052 4.401 4.340 0.015 0.000 0.200 291 Q C 1.787 177.849 176.000 0.104 0.000 0.964 291 Q CA 1.740 57.599 55.803 0.094 0.000 0.855 291 Q CB -0.243 28.518 28.738 0.039 0.000 0.918 291 Q HN 0.397 nan 8.270 nan 0.000 0.444 292 A N -0.589 122.289 122.820 0.097 0.000 1.940 292 A HA -0.152 4.177 4.320 0.015 0.000 0.219 292 A C 2.232 179.859 177.584 0.071 0.000 1.176 292 A CA 1.710 53.794 52.037 0.078 0.000 0.631 292 A CB -0.839 18.210 19.000 0.082 0.000 0.814 292 A HN 0.264 nan 8.150 nan 0.000 0.446 293 V N -0.471 119.495 119.914 0.087 0.000 2.307 293 V HA -0.221 3.908 4.120 0.015 0.000 0.245 293 V C 2.595 178.658 176.094 -0.051 0.000 1.045 293 V CA 1.932 64.197 62.300 -0.057 0.000 1.024 293 V CB -0.660 30.975 31.823 -0.314 0.000 0.651 293 V HN 0.386 nan 8.190 nan 0.000 0.449 294 V N 0.305 120.270 119.914 0.085 0.000 2.287 294 V HA -0.281 3.848 4.120 0.015 0.000 0.248 294 V C 2.298 178.426 176.094 0.057 0.000 1.053 294 V CA 2.297 64.651 62.300 0.091 0.000 1.027 294 V CB -0.762 31.164 31.823 0.172 0.000 0.646 294 V HN 0.567 nan 8.190 nan 0.000 0.447 295 D N 0.517 120.952 120.400 0.057 0.000 2.123 295 D HA -0.132 4.517 4.640 0.015 0.000 0.196 295 D C 2.130 178.454 176.300 0.041 0.000 0.992 295 D CA 1.756 55.783 54.000 0.045 0.000 0.833 295 D CB -0.289 40.533 40.800 0.036 0.000 0.954 295 D HN 0.483 nan 8.370 nan 0.000 0.455 296 A N 0.307 123.151 122.820 0.039 0.000 2.067 296 A HA 0.003 4.332 4.320 0.015 0.000 0.217 296 A C 2.418 180.038 177.584 0.061 0.000 1.156 296 A CA 0.436 52.512 52.037 0.065 0.000 0.683 296 A CB -0.215 18.835 19.000 0.084 0.000 0.808 296 A HN 0.120 nan 8.150 nan 0.000 0.455 297 V N -0.037 119.886 119.914 0.015 0.000 2.407 297 V HA -0.196 3.933 4.120 0.015 0.000 0.245 297 V C 2.304 178.417 176.094 0.031 0.000 1.041 297 V CA 2.072 64.374 62.300 0.004 0.000 1.040 297 V CB -0.617 31.180 31.823 -0.044 0.000 0.671 297 V HN 0.620 nan 8.190 nan 0.000 0.455 298 E N 0.608 120.832 120.200 0.041 0.000 2.153 298 E HA -0.177 4.182 4.350 0.015 0.000 0.194 298 E C 2.240 178.871 176.600 0.052 0.000 0.988 298 E CA 1.521 57.951 56.400 0.050 0.000 0.811 298 E CB -0.171 29.561 29.700 0.054 0.000 0.746 298 E HN 0.717 nan 8.360 nan 0.000 0.466 299 S N -0.962 114.771 115.700 0.056 0.000 2.522 299 S HA 0.080 4.559 4.470 0.015 0.000 0.227 299 S C 1.705 176.349 174.600 0.074 0.000 0.986 299 S CA 0.553 58.791 58.200 0.063 0.000 0.929 299 S CB 0.354 63.593 63.200 0.065 0.000 0.769 299 S HN 0.375 nan 8.310 nan 0.000 0.529 300 G N 0.531 109.372 108.800 0.068 0.000 2.179 300 G HA2 -0.360 3.609 3.960 0.015 0.000 0.260 300 G HA3 -0.360 3.609 3.960 0.015 0.000 0.260 300 G C 0.477 175.405 174.900 0.046 0.000 0.977 300 G CA 0.678 45.808 45.100 0.051 0.000 0.641 300 G HN 0.666 nan 8.290 nan 0.000 0.533 301 H N 0.073 119.144 119.070 0.002 0.000 2.389 301 H HA 0.277 4.823 4.556 -0.016 0.000 0.299 301 H C 1.493 176.814 175.328 -0.011 0.000 1.081 301 H CA 1.533 57.580 56.048 -0.002 0.000 1.345 301 H CB 0.017 29.781 29.762 0.004 0.000 1.393 301 H HN 0.484 nan 8.280 nan 0.000 0.520 302 I N 0.741 121.333 120.570 0.037 0.000 2.325 302 I HA 0.109 4.287 4.170 0.015 0.000 0.291 302 I C 1.520 177.607 176.117 -0.050 0.000 1.019 302 I CA 0.054 61.337 61.300 -0.030 0.000 1.302 302 I CB 1.882 39.880 38.000 -0.002 0.000 1.401 302 I HN 0.322 nan 8.210 nan 0.000 0.485 303 G N 4.572 113.319 108.800 -0.089 0.000 2.464 303 G HA2 0.290 4.259 3.960 0.015 0.000 0.217 303 G HA3 0.290 4.259 3.960 0.015 0.000 0.217 303 G C 0.610 175.468 174.900 -0.070 0.000 1.138 303 G CA 0.587 45.636 45.100 -0.086 0.000 0.793 303 G HN 0.789 nan 8.290 nan 0.000 0.539 304 G N -1.913 106.845 108.800 -0.070 0.000 2.655 304 G HA2 0.437 4.406 3.960 0.015 0.000 0.296 304 G HA3 0.437 4.406 3.960 0.015 0.000 0.296 304 G C -2.349 172.512 174.900 -0.065 0.000 1.485 304 G CA -0.700 44.362 45.100 -0.064 0.000 0.869 304 G HN 0.196 nan 8.290 nan 0.000 0.540 305 Y N 0.990 121.154 120.300 -0.227 0.000 2.386 305 Y HA 0.753 5.342 4.550 0.065 0.000 0.334 305 Y C -0.501 175.214 175.900 -0.308 0.000 1.002 305 Y CA -0.761 57.146 58.100 -0.321 0.000 1.068 305 Y CB 2.436 40.617 38.460 -0.466 0.000 1.203 305 Y HN 0.768 nan 8.280 nan 0.000 0.443 306 S N 3.895 119.105 115.700 -0.816 0.000 2.548 306 S HA 0.935 5.414 4.470 0.015 0.000 0.276 306 S C -0.769 173.444 174.600 -0.645 0.000 1.129 306 S CA 0.217 58.100 58.200 -0.527 0.000 0.931 306 S CB 1.281 64.297 63.200 -0.306 0.000 1.068 306 S HN 1.358 nan 8.310 nan 0.000 0.480 307 G N 1.922 110.469 108.800 -0.421 0.000 2.495 307 G HA2 0.437 4.406 3.960 0.015 0.000 0.294 307 G HA3 0.437 4.406 3.960 0.015 0.000 0.294 307 G C -1.285 173.531 174.900 -0.140 0.000 1.397 307 G CA -0.196 44.724 45.100 -0.301 0.000 0.790 307 G HN 0.642 nan 8.290 nan 0.000 0.486 308 D N -1.621 118.780 120.400 0.002 0.000 2.513 308 D HA 0.192 4.841 4.640 0.015 0.000 0.222 308 D C 0.673 177.199 176.300 0.375 0.000 1.210 308 D CA 0.288 54.431 54.000 0.240 0.000 0.825 308 D CB 0.418 41.381 40.800 0.271 0.000 1.037 308 D HN 0.804 nan 8.370 nan 0.000 0.506 309 V N -2.811 117.157 119.914 0.091 0.000 2.715 309 V HA 0.907 5.036 4.120 0.015 0.000 0.310 309 V C -1.296 174.797 176.094 -0.001 0.000 1.054 309 V CA -0.790 61.584 62.300 0.123 0.000 0.928 309 V CB 1.474 33.325 31.823 0.047 0.000 1.007 309 V HN 0.038 nan 8.190 nan 0.000 0.437 310 W N 0.679 121.983 121.300 0.006 0.000 3.083 310 W HA 0.733 5.411 4.660 0.029 0.000 0.333 310 W C -1.244 175.211 176.519 -0.107 0.000 1.217 310 W CA -0.394 56.893 57.345 -0.096 0.000 1.170 310 W CB 1.641 30.966 29.460 -0.225 0.000 1.437 310 W HN 0.709 nan 8.180 nan 0.000 0.557 311 D N 1.817 122.285 120.400 0.113 0.000 2.686 311 D HA 0.430 5.079 4.640 0.015 0.000 0.249 311 D C -2.507 173.864 176.300 0.119 0.000 1.260 311 D CA -1.931 52.111 54.000 0.070 0.000 0.910 311 D CB 2.089 42.876 40.800 -0.022 0.000 1.323 311 D HN -0.134 nan 8.370 nan 0.000 0.561 312 P HA 0.229 nan 4.420 nan 0.000 0.274 312 P C -0.955 176.398 177.300 0.087 0.000 1.256 312 P CA -0.438 62.706 63.100 0.072 0.000 0.795 312 P CB 0.829 32.550 31.700 0.034 0.000 1.038 313 Q N 0.430 120.255 119.800 0.042 0.000 2.274 313 Q HA 0.434 4.783 4.340 0.015 0.000 0.268 313 Q C -2.424 173.576 176.000 -0.000 0.000 1.015 313 Q CA -1.806 54.003 55.803 0.010 0.000 0.775 313 Q CB 0.914 29.668 28.738 0.027 0.000 1.256 313 Q HN 0.293 nan 8.270 nan 0.000 0.442 314 P HA 0.072 nan 4.420 nan 0.000 0.266 314 P C -1.309 175.900 177.300 -0.153 0.000 1.193 314 P CA -0.063 62.978 63.100 -0.097 0.000 0.770 314 P CB 0.533 32.199 31.700 -0.057 0.000 0.836 315 A N 4.429 127.022 122.820 -0.378 0.000 2.451 315 A HA 0.379 4.708 4.320 0.015 0.000 0.266 315 A C -1.956 175.505 177.584 -0.206 0.000 1.119 315 A CA -1.081 50.725 52.037 -0.385 0.000 0.786 315 A CB -0.880 17.399 19.000 -1.201 0.000 1.061 315 A HN 0.413 nan 8.150 nan 0.000 0.503 316 P HA 0.004 nan 4.420 nan 0.000 0.269 316 P C 0.923 178.238 177.300 0.025 0.000 1.211 316 P CA -0.181 62.922 63.100 0.005 0.000 0.781 316 P CB 0.552 32.276 31.700 0.039 0.000 0.877 317 K N 1.821 122.245 120.400 0.041 0.000 2.173 317 K HA -0.245 4.084 4.320 0.015 0.000 0.207 317 K C 0.906 177.645 176.600 0.230 0.000 1.046 317 K CA 2.251 58.599 56.287 0.101 0.000 0.929 317 K CB -0.332 32.220 32.500 0.086 0.000 0.720 317 K HN 0.578 nan 8.250 nan 0.000 0.453 318 D N -1.548 118.967 120.400 0.191 0.000 2.340 318 D HA -0.113 4.536 4.640 0.015 0.000 0.220 318 D C 0.438 176.916 176.300 0.297 0.000 1.039 318 D CA -0.089 54.055 54.000 0.241 0.000 0.866 318 D CB -0.164 40.698 40.800 0.103 0.000 0.913 318 D HN 0.129 nan 8.370 nan 0.000 0.523 319 H N 1.539 120.702 119.070 0.155 0.000 3.004 319 H HA 0.021 4.580 4.556 0.005 0.000 0.316 319 H C -1.358 174.098 175.328 0.213 0.000 1.014 319 H CA -1.140 54.982 56.048 0.124 0.000 1.454 319 H CB 1.385 31.206 29.762 0.099 0.000 1.472 319 H HN 0.022 nan 8.280 nan 0.000 0.571 320 P HA -0.144 nan 4.420 nan 0.000 0.222 320 P C 1.241 178.848 177.300 0.513 0.000 1.147 320 P CA 0.853 64.159 63.100 0.343 0.000 0.790 320 P CB -0.011 31.793 31.700 0.173 0.000 0.780 321 W N 1.276 122.840 121.300 0.441 0.000 2.421 321 W HA 0.018 4.678 4.660 0.001 0.000 0.270 321 W C 2.393 178.989 176.519 0.128 0.000 1.233 321 W CA 0.483 57.950 57.345 0.205 0.000 1.226 321 W CB -1.332 28.145 29.460 0.028 0.000 1.121 321 W HN 0.050 nan 8.180 nan 0.000 0.579 322 R N -1.261 119.433 120.500 0.323 0.000 2.120 322 R HA -0.159 4.190 4.340 0.015 0.000 0.234 322 R C 1.164 177.250 176.300 -0.357 0.000 1.123 322 R CA 1.603 57.596 56.100 -0.178 0.000 0.975 322 R CB -0.592 29.209 30.300 -0.832 0.000 0.866 322 R HN 0.277 nan 8.270 nan 0.000 0.446 323 Y N -0.243 120.210 120.300 0.255 0.000 2.500 323 Y HA 0.243 4.799 4.550 0.010 0.000 0.246 323 Y C 0.738 176.723 175.900 0.142 0.000 1.146 323 Y CA -0.966 57.236 58.100 0.171 0.000 1.230 323 Y CB 0.290 38.837 38.460 0.144 0.000 1.214 323 Y HN -0.022 nan 8.280 nan 0.000 0.526 324 M N 1.299 121.043 119.600 0.240 0.000 2.240 324 M HA 0.435 4.924 4.480 0.015 0.000 0.333 324 M C -2.660 173.705 176.300 0.109 0.000 1.110 324 M CA -1.867 53.531 55.300 0.162 0.000 1.173 324 M CB 0.270 32.946 32.600 0.127 0.000 1.458 324 M HN -0.234 nan 8.290 nan 0.000 0.458 325 P HA 0.071 nan 4.420 nan 0.000 0.267 325 P C -0.605 176.720 177.300 0.041 0.000 1.200 325 P CA 0.238 63.379 63.100 0.068 0.000 0.772 325 P CB 0.234 31.971 31.700 0.062 0.000 0.855 326 N N -1.909 116.815 118.700 0.040 0.000 2.753 326 N HA -0.201 4.547 4.740 0.015 0.000 0.251 326 N C -0.025 175.488 175.510 0.006 0.000 1.097 326 N CA 1.118 54.178 53.050 0.017 0.000 0.786 326 N CB -1.580 36.906 38.487 -0.002 0.000 1.137 326 N HN 0.659 nan 8.380 nan 0.000 0.566 327 Q N -0.202 119.610 119.800 0.020 0.000 2.352 327 Q HA 0.586 4.935 4.340 0.015 0.000 0.260 327 Q C 0.221 176.229 176.000 0.013 0.000 0.976 327 Q CA 0.348 56.157 55.803 0.009 0.000 0.881 327 Q CB 1.037 29.790 28.738 0.026 0.000 1.235 327 Q HN 0.237 nan 8.270 nan 0.000 0.419 328 A N 4.479 127.286 122.820 -0.022 0.000 3.105 328 A HA 0.367 4.696 4.320 0.015 0.000 0.297 328 A C -0.563 177.004 177.584 -0.028 0.000 0.977 328 A CA -0.752 51.279 52.037 -0.010 0.000 1.020 328 A CB 0.116 19.101 19.000 -0.024 0.000 1.098 328 A HN 0.685 nan 8.150 nan 0.000 0.497 329 M N 1.138 120.745 119.600 0.011 0.000 2.202 329 M HA 0.413 4.902 4.480 0.015 0.000 0.316 329 M C 0.720 177.113 176.300 0.155 0.000 1.138 329 M CA 0.414 55.734 55.300 0.035 0.000 1.151 329 M CB 0.628 33.265 32.600 0.061 0.000 1.422 329 M HN 0.627 nan 8.290 nan 0.000 0.471 330 T N -1.137 113.558 114.554 0.236 0.000 2.865 330 T HA 0.730 5.089 4.350 0.015 0.000 0.294 330 T C -2.876 172.110 174.700 0.478 0.000 1.119 330 T CA -1.829 60.436 62.100 0.275 0.000 1.007 330 T CB 1.755 70.705 68.868 0.136 0.000 1.225 330 T HN 0.260 nan 8.240 nan 0.000 0.515 331 P HA 0.115 nan 4.420 nan 0.000 0.271 331 P C -0.345 177.169 177.300 0.357 0.000 1.244 331 P CA -0.349 62.894 63.100 0.240 0.000 0.793 331 P CB 0.098 31.834 31.700 0.059 0.000 0.984 332 H N 1.065 120.296 119.070 0.268 0.000 3.216 332 H HA 0.088 4.653 4.556 0.015 0.000 0.263 332 H C 0.311 175.845 175.328 0.344 0.000 1.601 332 H CA 0.331 56.566 56.048 0.312 0.000 1.509 332 H CB -0.273 29.666 29.762 0.294 0.000 1.759 332 H HN 0.347 nan 8.280 nan 0.000 0.533 333 T N -0.921 113.669 114.554 0.059 0.000 3.043 333 T HA -0.054 4.305 4.350 0.015 0.000 0.272 333 T C 1.963 176.611 174.700 -0.086 0.000 0.990 333 T CA 0.254 62.331 62.100 -0.039 0.000 0.897 333 T CB -0.015 68.818 68.868 -0.058 0.000 1.111 333 T HN 0.417 nan 8.240 nan 0.000 0.529 334 S N 1.367 117.028 115.700 -0.065 0.000 2.419 334 S HA 0.094 4.573 4.470 0.015 0.000 0.233 334 S C 2.001 176.584 174.600 -0.029 0.000 1.016 334 S CA 0.934 59.109 58.200 -0.042 0.000 0.974 334 S CB -0.961 62.235 63.200 -0.006 0.000 0.786 334 S HN 0.637 nan 8.310 nan 0.000 0.492 335 G N -0.425 108.381 108.800 0.010 0.000 3.434 335 G HA2 0.313 4.282 3.960 0.015 0.000 0.258 335 G HA3 0.313 4.282 3.960 0.015 0.000 0.258 335 G C 0.503 175.508 174.900 0.174 0.000 1.128 335 G CA 0.355 45.529 45.100 0.124 0.000 0.792 335 G HN 0.496 nan 8.290 nan 0.000 0.539 336 T N 0.982 115.518 114.554 -0.030 0.000 3.442 336 T HA 0.242 4.600 4.350 0.015 0.000 0.295 336 T C 1.108 175.647 174.700 -0.269 0.000 1.007 336 T CA 0.220 62.211 62.100 -0.182 0.000 0.962 336 T CB -0.534 67.954 68.868 -0.634 0.000 1.187 336 T HN 0.327 nan 8.240 nan 0.000 0.490 337 T N 0.178 114.606 114.554 -0.211 0.000 2.855 337 T HA 0.171 4.530 4.350 0.015 0.000 0.322 337 T C 1.793 176.338 174.700 -0.260 0.000 1.088 337 T CA -0.724 61.238 62.100 -0.231 0.000 1.104 337 T CB 0.398 69.160 68.868 -0.177 0.000 0.996 337 T HN 0.025 nan 8.240 nan 0.000 0.549 338 I N 1.053 121.471 120.570 -0.253 0.000 2.264 338 I HA -0.140 4.039 4.170 0.015 0.000 0.248 338 I C 2.155 178.155 176.117 -0.196 0.000 1.111 338 I CA 1.399 62.565 61.300 -0.224 0.000 1.382 338 I CB -1.209 36.683 38.000 -0.180 0.000 1.060 338 I HN 0.734 nan 8.210 nan 0.000 0.418 339 D N 0.940 121.227 120.400 -0.188 0.000 2.144 339 D HA -0.088 4.561 4.640 0.015 0.000 0.200 339 D C 2.243 178.387 176.300 -0.260 0.000 0.978 339 D CA 1.391 55.282 54.000 -0.182 0.000 0.833 339 D CB 0.175 40.888 40.800 -0.145 0.000 0.961 339 D HN 0.303 nan 8.370 nan 0.000 0.470 340 A N 1.220 123.841 122.820 -0.331 0.000 1.873 340 A HA -0.212 4.117 4.320 0.015 0.000 0.215 340 A C 2.156 179.199 177.584 -0.902 0.000 1.186 340 A CA 1.212 52.894 52.037 -0.593 0.000 0.616 340 A CB -0.620 18.077 19.000 -0.504 0.000 0.823 340 A HN 0.171 nan 8.150 nan 0.000 0.442 341 Q N -0.403 119.084 119.800 -0.522 0.000 2.135 341 Q HA -0.148 4.201 4.340 0.015 0.000 0.204 341 Q C 2.058 177.948 176.000 -0.184 0.000 0.981 341 Q CA 1.493 57.141 55.803 -0.258 0.000 0.856 341 Q CB -0.391 28.285 28.738 -0.102 0.000 0.902 341 Q HN 0.696 nan 8.270 nan 0.000 0.425 342 L N -0.046 121.061 121.223 -0.193 0.000 2.083 342 L HA -0.182 4.167 4.340 0.015 0.000 0.209 342 L C 2.483 179.275 176.870 -0.129 0.000 1.083 342 L CA 1.150 55.913 54.840 -0.128 0.000 0.752 342 L CB -0.332 41.658 42.059 -0.115 0.000 0.899 342 L HN 0.153 nan 8.230 nan 0.000 0.433 343 R N -1.184 119.192 120.500 -0.207 0.000 2.092 343 R HA -0.139 4.210 4.340 0.015 0.000 0.231 343 R C 2.359 178.641 176.300 -0.030 0.000 1.119 343 R CA 1.220 57.230 56.100 -0.149 0.000 0.970 343 R CB -0.294 29.894 30.300 -0.188 0.000 0.864 343 R HN 0.249 nan 8.270 nan 0.000 0.440 344 Y N 0.483 120.766 120.300 -0.028 0.000 2.145 344 Y HA -0.111 4.447 4.550 0.014 0.000 0.286 344 Y C 2.521 178.405 175.900 -0.027 0.000 1.145 344 Y CA 0.552 58.645 58.100 -0.013 0.000 1.148 344 Y CB -1.093 37.381 38.460 0.024 0.000 0.981 344 Y HN 0.070 nan 8.280 nan 0.000 0.507 345 A N 0.224 123.117 122.820 0.122 0.000 1.908 345 A HA -0.129 4.200 4.320 0.015 0.000 0.218 345 A C 2.530 180.102 177.584 -0.020 0.000 1.181 345 A CA 2.196 54.257 52.037 0.040 0.000 0.627 345 A CB -1.234 17.767 19.000 0.000 0.000 0.818 345 A HN 0.397 nan 8.150 nan 0.000 0.445 346 A N -0.598 122.195 122.820 -0.046 0.000 1.898 346 A HA 0.149 4.478 4.320 0.015 0.000 0.216 346 A C 2.417 179.940 177.584 -0.102 0.000 1.181 346 A CA 1.887 53.869 52.037 -0.092 0.000 0.620 346 A CB -1.366 17.581 19.000 -0.090 0.000 0.819 346 A HN 0.735 nan 8.150 nan 0.000 0.442 347 G N -1.064 107.699 108.800 -0.063 0.000 2.418 347 G HA2 -0.142 3.826 3.960 0.015 0.000 0.217 347 G HA3 -0.142 3.826 3.960 0.015 0.000 0.217 347 G C 1.561 176.374 174.900 -0.146 0.000 1.158 347 G CA 1.647 46.692 45.100 -0.091 0.000 0.771 347 G HN 0.432 nan 8.290 nan 0.000 0.545 348 T N 0.312 114.810 114.554 -0.094 0.000 2.746 348 T HA -0.078 4.281 4.350 0.015 0.000 0.267 348 T C 2.220 176.840 174.700 -0.132 0.000 1.039 348 T CA 1.539 63.575 62.100 -0.107 0.000 1.142 348 T CB -0.118 68.747 68.868 -0.006 0.000 0.866 348 T HN 0.422 nan 8.240 nan 0.000 0.444 349 K N 0.886 121.205 120.400 -0.136 0.000 2.057 349 K HA -0.178 4.151 4.320 0.015 0.000 0.206 349 K C 2.146 178.588 176.600 -0.263 0.000 1.050 349 K CA 1.716 57.870 56.287 -0.221 0.000 0.935 349 K CB -0.210 32.079 32.500 -0.351 0.000 0.715 349 K HN 0.141 nan 8.250 nan 0.000 0.439 350 D N 0.556 120.813 120.400 -0.237 0.000 2.104 350 D HA -0.179 4.470 4.640 0.015 0.000 0.194 350 D C 1.908 178.078 176.300 -0.218 0.000 0.994 350 D CA 1.591 55.468 54.000 -0.204 0.000 0.830 350 D CB -0.003 40.691 40.800 -0.176 0.000 0.959 350 D HN 0.274 nan 8.370 nan 0.000 0.452 351 M N -0.468 118.916 119.600 -0.361 0.000 2.175 351 M HA -0.089 4.400 4.480 0.015 0.000 0.264 351 M C 2.413 178.509 176.300 -0.341 0.000 1.063 351 M CA 0.804 55.708 55.300 -0.660 0.000 1.119 351 M CB -0.161 31.729 32.600 -1.183 0.000 1.377 351 M HN 0.090 nan 8.290 nan 0.000 0.415 352 L N -0.137 120.942 121.223 -0.240 0.000 2.012 352 L HA -0.251 4.098 4.340 0.015 0.000 0.210 352 L C 2.506 179.206 176.870 -0.284 0.000 1.073 352 L CA 1.548 56.227 54.840 -0.268 0.000 0.748 352 L CB -0.664 41.364 42.059 -0.051 0.000 0.891 352 L HN 0.384 nan 8.230 nan 0.000 0.431 353 E N 0.172 120.443 120.200 0.118 0.000 2.077 353 E HA -0.239 4.119 4.350 0.015 0.000 0.193 353 E C 2.367 179.092 176.600 0.208 0.000 0.989 353 E CA 1.126 57.725 56.400 0.332 0.000 0.800 353 E CB 0.102 29.926 29.700 0.207 0.000 0.746 353 E HN 0.362 nan 8.360 nan 0.000 0.452 354 R N -0.579 120.007 120.500 0.144 0.000 2.081 354 R HA -0.194 4.155 4.340 0.015 0.000 0.235 354 R C 2.445 178.909 176.300 0.273 0.000 1.131 354 R CA 1.642 57.877 56.100 0.225 0.000 0.960 354 R CB -0.567 29.917 30.300 0.307 0.000 0.856 354 R HN 0.341 nan 8.270 nan 0.000 0.436 355 Y N 0.798 121.187 120.300 0.149 0.000 2.128 355 Y HA -0.210 4.349 4.550 0.015 0.000 0.284 355 Y C 1.741 177.670 175.900 0.048 0.000 1.154 355 Y CA 1.448 59.589 58.100 0.068 0.000 1.149 355 Y CB -0.558 37.877 38.460 -0.041 0.000 0.976 355 Y HN -0.049 nan 8.280 nan 0.000 0.505 356 F N 0.457 120.380 119.950 -0.045 0.000 2.216 356 F HA -0.131 4.405 4.527 0.015 0.000 0.300 356 F C 2.048 177.791 175.800 -0.096 0.000 1.085 356 F CA 1.176 59.065 58.000 -0.185 0.000 1.326 356 F CB -0.158 38.848 39.000 0.009 0.000 1.027 356 F HN -0.033 nan 8.300 nan 0.000 0.497 357 K N 0.014 120.516 120.400 0.170 0.000 2.404 357 K HA 0.182 4.511 4.320 0.015 0.000 0.194 357 K C 1.151 177.790 176.600 0.063 0.000 1.023 357 K CA 0.516 56.873 56.287 0.117 0.000 1.094 357 K CB 0.293 32.877 32.500 0.139 0.000 0.841 357 K HN 0.264 nan 8.250 nan 0.000 0.523 358 G N 2.481 111.301 108.800 0.034 0.000 2.221 358 G HA2 -0.281 3.688 3.960 0.015 0.000 0.265 358 G HA3 -0.281 3.688 3.960 0.015 0.000 0.265 358 G C -0.616 174.311 174.900 0.045 0.000 1.041 358 G CA 0.161 45.272 45.100 0.018 0.000 0.807 358 G HN 0.388 nan 8.290 nan 0.000 0.502 359 E N 0.367 120.620 120.200 0.088 0.000 2.204 359 E HA 0.421 4.780 4.350 0.015 0.000 0.276 359 E C -0.459 176.219 176.600 0.129 0.000 0.974 359 E CA -1.049 55.413 56.400 0.103 0.000 0.815 359 E CB 1.054 30.828 29.700 0.122 0.000 1.119 359 E HN 0.199 nan 8.360 nan 0.000 0.393 360 D N 1.454 121.922 120.400 0.113 0.000 2.423 360 D HA 0.049 4.697 4.640 0.015 0.000 0.238 360 D C -0.276 176.200 176.300 0.293 0.000 1.142 360 D CA 0.349 54.443 54.000 0.157 0.000 0.884 360 D CB 0.345 41.241 40.800 0.160 0.000 1.199 360 D HN 0.140 nan 8.370 nan 0.000 0.438 361 F N 0.872 120.892 119.950 0.117 0.000 2.378 361 F HA 0.282 4.817 4.527 0.014 0.000 0.319 361 F C -1.419 174.334 175.800 -0.078 0.000 1.155 361 F CA -2.792 55.114 58.000 -0.158 0.000 1.157 361 F CB -1.048 37.558 39.000 -0.656 0.000 1.252 361 F HN 0.046 nan 8.300 nan 0.000 0.550 362 P HA 0.005 nan 4.420 nan 0.000 0.261 362 P C 0.700 178.063 177.300 0.104 0.000 1.173 362 P CA 0.548 63.691 63.100 0.071 0.000 0.760 362 P CB 0.217 31.922 31.700 0.008 0.000 0.783 363 T N 1.700 116.360 114.554 0.177 0.000 2.699 363 T HA -0.194 4.165 4.350 0.015 0.000 0.268 363 T C 1.420 176.254 174.700 0.223 0.000 1.036 363 T CA 1.569 63.830 62.100 0.268 0.000 1.147 363 T CB -0.406 68.568 68.868 0.178 0.000 0.862 363 T HN 0.608 nan 8.240 nan 0.000 0.446 364 E N 1.492 121.767 120.200 0.125 0.000 2.409 364 E HA -0.105 4.254 4.350 0.015 0.000 0.198 364 E C 1.266 177.917 176.600 0.085 0.000 1.024 364 E CA 0.793 57.255 56.400 0.104 0.000 0.861 364 E CB -0.399 29.343 29.700 0.071 0.000 0.788 364 E HN 0.382 nan 8.360 nan 0.000 0.521 365 N N 0.099 118.816 118.700 0.028 0.000 2.415 365 N HA 0.002 4.751 4.740 0.015 0.000 0.176 365 N C -0.320 175.177 175.510 -0.022 0.000 1.042 365 N CA 0.280 53.303 53.050 -0.046 0.000 0.902 365 N CB -0.167 38.221 38.487 -0.164 0.000 0.986 365 N HN 0.230 nan 8.380 nan 0.000 0.447 366 Y N 0.237 120.599 120.300 0.103 0.000 2.377 366 Y HA 0.141 4.700 4.550 0.014 0.000 0.330 366 Y C 1.545 177.426 175.900 -0.032 0.000 1.108 366 Y CA -0.169 57.965 58.100 0.058 0.000 1.308 366 Y CB 0.878 39.360 38.460 0.038 0.000 1.216 366 Y HN -0.099 nan 8.280 nan 0.000 0.518 367 I N 1.614 122.198 120.570 0.024 0.000 2.947 367 I HA 0.039 4.218 4.170 0.015 0.000 0.263 367 I C -0.364 175.630 176.117 -0.205 0.000 1.130 367 I CA 0.414 61.520 61.300 -0.324 0.000 1.448 367 I CB 0.346 38.007 38.000 -0.566 0.000 1.222 367 I HN 0.225 nan 8.210 nan 0.000 0.453 368 V N 1.527 121.400 119.914 -0.070 0.000 2.588 368 V HA 0.338 4.466 4.120 0.015 0.000 0.304 368 V C -0.510 175.580 176.094 -0.007 0.000 1.042 368 V CA -0.836 61.433 62.300 -0.051 0.000 0.877 368 V CB 1.973 33.757 31.823 -0.065 0.000 0.996 368 V HN 0.120 nan 8.190 nan 0.000 0.425 369 K N 3.030 123.347 120.400 -0.138 0.000 2.483 369 K HA 0.340 4.669 4.320 0.015 0.000 0.256 369 K C -0.539 175.937 176.600 -0.208 0.000 0.961 369 K CA -0.438 55.659 56.287 -0.317 0.000 0.873 369 K CB 0.732 32.772 32.500 -0.767 0.000 1.107 369 K HN 0.767 nan 8.250 nan 0.000 0.432 370 D N 3.948 124.267 120.400 -0.136 0.000 2.704 370 D HA -0.210 4.439 4.640 0.015 0.000 0.232 370 D C 0.702 176.961 176.300 -0.068 0.000 1.183 370 D CA 1.864 55.813 54.000 -0.085 0.000 0.647 370 D CB -0.964 39.776 40.800 -0.099 0.000 1.013 370 D HN 1.114 nan 8.370 nan 0.000 0.415 371 G N -0.522 108.245 108.800 -0.055 0.000 2.179 371 G HA2 -0.319 3.650 3.960 0.015 0.000 0.260 371 G HA3 -0.319 3.650 3.960 0.015 0.000 0.260 371 G C -0.010 174.862 174.900 -0.046 0.000 0.977 371 G CA 0.258 45.333 45.100 -0.042 0.000 0.641 371 G HN 0.393 nan 8.290 nan 0.000 0.533 372 E N 0.513 120.673 120.200 -0.067 0.000 2.081 372 E HA 0.417 4.776 4.350 0.015 0.000 0.276 372 E C 0.386 176.955 176.600 -0.052 0.000 0.950 372 E CA -0.590 55.775 56.400 -0.059 0.000 0.776 372 E CB 1.470 31.123 29.700 -0.078 0.000 1.094 372 E HN 0.380 nan 8.360 nan 0.000 0.402 373 L N 2.284 123.494 121.223 -0.022 0.000 2.410 373 L HA 0.190 4.539 4.340 0.015 0.000 0.273 373 L C 0.379 177.270 176.870 0.035 0.000 1.152 373 L CA -0.267 54.572 54.840 -0.002 0.000 0.855 373 L CB 0.742 42.818 42.059 0.028 0.000 1.129 373 L HN 0.526 nan 8.230 nan 0.000 0.463 374 A N 7.640 130.498 122.820 0.065 0.000 2.531 374 A HA 0.169 4.497 4.320 0.015 0.000 0.236 374 A C -1.380 176.307 177.584 0.171 0.000 1.062 374 A CA -0.869 51.248 52.037 0.132 0.000 0.760 374 A CB -0.175 18.950 19.000 0.209 0.000 0.995 374 A HN 0.705 nan 8.150 nan 0.000 0.501 375 P HA -0.183 nan 4.420 nan 0.000 0.218 375 P C 0.855 178.198 177.300 0.071 0.000 1.149 375 P CA 1.286 64.431 63.100 0.076 0.000 0.817 375 P CB 0.137 31.864 31.700 0.045 0.000 0.785 376 Q N -1.190 118.652 119.800 0.070 0.000 2.297 376 Q HA -0.153 4.196 4.340 0.015 0.000 0.208 376 Q C 1.467 177.358 176.000 -0.181 0.000 0.981 376 Q CA 1.491 57.254 55.803 -0.067 0.000 0.876 376 Q CB -0.890 27.757 28.738 -0.151 0.000 0.921 376 Q HN 0.451 nan 8.270 nan 0.000 0.446 377 Y N -0.719 119.590 120.300 0.015 0.000 2.458 377 Y HA 0.214 4.773 4.550 0.015 0.000 0.256 377 Y C 0.592 176.496 175.900 0.007 0.000 1.159 377 Y CA -0.408 57.698 58.100 0.011 0.000 1.261 377 Y CB 0.475 38.941 38.460 0.011 0.000 1.119 377 Y HN -0.090 nan 8.280 nan 0.000 0.524 378 R N 0.000 120.577 120.500 0.129 0.000 2.786 378 R HA 0.000 4.349 4.340 0.015 0.000 0.208 378 R CA 0.000 56.148 56.100 0.079 0.000 0.921 378 R CB 0.000 30.333 30.300 0.055 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535