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 2iqh_1_B DATA FIRST_RESID 21 DATA SEQUENCE NATEIRASVG KMIDGIGRFY IQMCTELKLS DYEGRLIQNS LTIERMVLSA DATA SEQUENCE FDXXXXXXXX XXXXXXXXXX XTGGPIYRRV DGKWRRELIL YDKEEIRRIW DATA SEQUENCE RQANNGDDAT AGLTHMMIWH SNLNDATYQR TRALVRTGMD PRMCSLMQGS DATA SEQUENCE TLPRRSGAAG AAVKGVGTMV MELIRMIKRG INXXXXXXXX XXRRTRIAYE DATA SEQUENCE RMCNILKGKF QTAAQRTMVD QVRESRNPGN AEFEDLIFLA RSALILRGSV DATA SEQUENCE AHKSCLPACV YGSAVASGYD FEREGYSLVG IDPFRLLQNS QVYSLIRPNE DATA SEQUENCE NPAHKSQLVW MACHSAAFED LRVSSFIRGT KVVPRGKLST RGVQIASNEN DATA SEQUENCE METMESSTLE LRSRYWAIRT RSGGNTXXXX XSSGQISIQP TFSVQRNLPF DATA SEQUENCE DRPTIMAAXX XXXXXXXSDM RTEIIRLMES ARPEDVSFQG RGVFELSDEK DATA SEQUENCE ATSPIVPSFD MSNEGSYFF 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.511 175.510 0.002 0.000 1.280 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.487 38.487 0.000 0.000 1.341 22 A N 0.081 122.901 122.820 0.000 0.000 2.666 22 A HA 0.218 4.538 4.320 -0.000 0.000 0.221 22 A C 1.424 179.008 177.584 -0.001 0.000 2.097 22 A CA 1.940 53.977 52.037 -0.000 0.000 0.835 22 A CB -1.381 17.618 19.000 -0.001 0.000 1.409 22 A HN 0.605 nan 8.150 nan 0.000 0.531 23 T N 0.923 115.475 114.554 -0.002 0.000 2.977 23 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 23 T C 1.532 176.231 174.700 -0.001 0.000 1.105 23 T CA 1.308 63.407 62.100 -0.002 0.000 1.116 23 T CB -0.244 68.621 68.868 -0.005 0.000 0.878 23 T HN 0.431 nan 8.240 nan 0.000 0.509 24 E N 1.064 121.263 120.200 -0.001 0.000 2.058 24 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 24 E C 2.181 178.781 176.600 0.000 0.000 0.997 24 E CA 0.965 57.364 56.400 -0.002 0.000 0.801 24 E CB -0.334 29.365 29.700 -0.002 0.000 0.746 24 E HN 0.541 nan 8.360 nan 0.000 0.450 25 I N 0.846 121.417 120.570 0.002 0.000 2.069 25 I HA -0.330 3.840 4.170 -0.000 0.000 0.237 25 I C 2.680 178.802 176.117 0.008 0.000 1.053 25 I CA 1.407 62.709 61.300 0.003 0.000 1.311 25 I CB -0.426 37.577 38.000 0.004 0.000 1.030 25 I HN 0.008 nan 8.210 nan 0.000 0.398 26 R N 0.622 121.129 120.500 0.011 0.000 2.153 26 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 26 R C 2.330 178.656 176.300 0.042 0.000 1.158 26 R CA 1.698 57.815 56.100 0.028 0.000 0.975 26 R CB -0.571 29.743 30.300 0.024 0.000 0.871 26 R HN 0.499 nan 8.270 nan 0.000 0.450 27 A N 0.124 122.957 122.820 0.021 0.000 1.929 27 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 27 A C 2.197 179.785 177.584 0.007 0.000 1.176 27 A CA 1.374 53.421 52.037 0.016 0.000 0.628 27 A CB -0.236 18.764 19.000 0.001 0.000 0.816 27 A HN 0.216 nan 8.150 nan 0.000 0.444 28 S N -0.188 115.512 115.700 -0.001 0.000 2.356 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 28 S C 1.933 176.516 174.600 -0.028 0.000 1.032 28 S CA 1.557 59.747 58.200 -0.016 0.000 1.005 28 S CB -0.516 62.675 63.200 -0.014 0.000 0.867 28 S HN 0.350 nan 8.310 nan 0.000 0.449 29 V N 1.825 121.733 119.914 -0.010 0.000 2.261 29 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 29 V C 2.726 178.797 176.094 -0.038 0.000 1.047 29 V CA 1.933 64.221 62.300 -0.020 0.000 1.015 29 V CB -1.726 30.115 31.823 0.029 0.000 0.642 29 V HN 0.574 nan 8.190 nan 0.000 0.446 30 G N -0.281 108.555 108.800 0.061 0.000 2.556 30 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.220 30 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.220 30 G C 1.667 176.544 174.900 -0.038 0.000 1.156 30 G CA 1.525 46.675 45.100 0.083 0.000 0.766 30 G HN 0.490 nan 8.290 nan 0.000 0.583 31 K N -0.258 120.118 120.400 -0.041 0.000 2.057 31 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 31 K C 2.518 179.032 176.600 -0.144 0.000 1.049 31 K CA 1.385 57.629 56.287 -0.072 0.000 0.931 31 K CB -0.264 32.200 32.500 -0.059 0.000 0.714 31 K HN 0.415 nan 8.250 nan 0.000 0.440 32 M N 0.920 120.421 119.600 -0.165 0.000 2.065 32 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 32 M C 1.731 177.851 176.300 -0.301 0.000 1.069 32 M CA 1.554 56.734 55.300 -0.201 0.000 1.110 32 M CB -0.110 32.383 32.600 -0.178 0.000 1.328 32 M HN 0.083 nan 8.290 nan 0.000 0.405 33 I N 0.629 120.907 120.570 -0.486 0.000 2.264 33 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 33 I C 2.227 177.932 176.117 -0.686 0.000 1.111 33 I CA 1.588 62.383 61.300 -0.842 0.000 1.382 33 I CB -1.902 35.201 38.000 -1.495 0.000 1.060 33 I HN 0.469 nan 8.210 nan 0.000 0.418 34 D N 0.974 121.097 120.400 -0.462 0.000 2.144 34 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 34 D C 2.184 178.415 176.300 -0.115 0.000 0.984 34 D CA 1.533 55.429 54.000 -0.173 0.000 0.834 34 D CB 0.164 40.964 40.800 0.000 0.000 0.955 34 D HN 0.376 nan 8.370 nan 0.000 0.465 35 G N 0.829 109.527 108.800 -0.170 0.000 2.394 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 35 G C 1.922 176.764 174.900 -0.097 0.000 1.165 35 G CA 0.208 45.190 45.100 -0.196 0.000 0.784 35 G HN 0.269 nan 8.290 nan 0.000 0.535 36 I N 1.303 121.868 120.570 -0.009 0.000 2.127 36 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 36 I C 3.107 179.432 176.117 0.346 0.000 1.075 36 I CA 1.277 62.757 61.300 0.300 0.000 1.334 36 I CB -0.541 37.661 38.000 0.337 0.000 1.040 36 I HN 0.248 nan 8.210 nan 0.000 0.405 37 G N 0.307 109.207 108.800 0.166 0.000 2.459 37 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 37 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 37 G C 1.756 176.779 174.900 0.206 0.000 1.183 37 G CA 0.876 46.091 45.100 0.191 0.000 0.776 37 G HN 0.274 nan 8.290 nan 0.000 0.552 38 R N -0.605 119.983 120.500 0.147 0.000 2.105 38 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 38 R C 2.272 178.677 176.300 0.175 0.000 1.135 38 R CA 1.699 57.877 56.100 0.129 0.000 0.967 38 R CB -0.457 29.886 30.300 0.071 0.000 0.861 38 R HN 0.392 nan 8.270 nan 0.000 0.442 39 F N 0.153 120.158 119.950 0.092 0.000 2.084 39 F HA -0.231 4.296 4.527 -0.000 0.000 0.296 39 F C 1.952 177.876 175.800 0.207 0.000 1.111 39 F CA 1.562 59.654 58.000 0.153 0.000 1.224 39 F CB -0.973 38.174 39.000 0.244 0.000 0.991 39 F HN 0.038 nan 8.300 nan 0.000 0.471 40 Y N 1.192 121.392 120.300 -0.167 0.000 2.114 40 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 40 Y C 2.320 178.103 175.900 -0.196 0.000 1.165 40 Y CA 2.272 60.202 58.100 -0.284 0.000 1.148 40 Y CB -0.716 37.734 38.460 -0.016 0.000 0.972 40 Y HN 0.186 nan 8.280 nan 0.000 0.504 41 I N -0.066 120.543 120.570 0.065 0.000 2.181 41 I HA -0.422 3.747 4.170 -0.000 0.000 0.247 41 I C 2.435 178.492 176.117 -0.099 0.000 1.081 41 I CA 2.029 63.336 61.300 0.012 0.000 1.340 41 I CB -0.506 37.537 38.000 0.071 0.000 1.036 41 I HN 0.333 nan 8.210 nan 0.000 0.417 42 Q N 0.647 120.368 119.800 -0.131 0.000 2.049 42 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 42 Q C 2.224 178.107 176.000 -0.196 0.000 0.971 42 Q CA 1.523 57.258 55.803 -0.113 0.000 0.833 42 Q CB -0.122 28.594 28.738 -0.037 0.000 0.896 42 Q HN 0.291 nan 8.270 nan 0.000 0.434 43 M N -0.387 118.982 119.600 -0.386 0.000 2.267 43 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 43 M C 2.077 178.180 176.300 -0.328 0.000 1.063 43 M CA 0.925 55.990 55.300 -0.390 0.000 1.090 43 M CB -0.899 31.330 32.600 -0.618 0.000 1.392 43 M HN 0.405 nan 8.290 nan 0.000 0.422 44 C N -0.508 118.572 119.300 -0.367 0.000 2.475 44 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 44 C C 2.764 177.679 174.990 -0.125 0.000 1.322 44 C CA 1.012 59.873 59.018 -0.262 0.000 1.734 44 C CB -1.056 26.533 27.740 -0.251 0.000 2.005 44 C HN 0.536 nan 8.230 nan 0.000 0.495 45 T N 0.662 115.157 114.554 -0.099 0.000 2.777 45 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 45 T C 1.635 176.321 174.700 -0.023 0.000 1.040 45 T CA 1.535 63.609 62.100 -0.043 0.000 1.141 45 T CB -0.207 68.646 68.868 -0.025 0.000 0.868 45 T HN 0.519 nan 8.240 nan 0.000 0.444 46 E N 1.402 121.587 120.200 -0.024 0.000 2.012 46 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 46 E C 1.917 178.541 176.600 0.040 0.000 1.007 46 E CA 1.090 57.506 56.400 0.027 0.000 0.816 46 E CB -0.578 29.153 29.700 0.051 0.000 0.762 46 E HN 0.397 nan 8.360 nan 0.000 0.451 47 L N 0.497 121.731 121.223 0.018 0.000 2.551 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.230 47 L C 0.289 177.166 176.870 0.011 0.000 1.163 47 L CA 0.745 55.602 54.840 0.028 0.000 0.826 47 L CB -0.584 41.463 42.059 -0.019 0.000 0.943 47 L HN 0.216 nan 8.230 nan 0.000 0.452 48 K N 0.697 121.094 120.400 -0.004 0.000 3.393 48 K HA -0.175 4.145 4.320 -0.000 0.000 0.272 48 K C -0.275 176.322 176.600 -0.005 0.000 1.004 48 K CA 0.282 56.567 56.287 -0.004 0.000 0.764 48 K CB -1.763 30.739 32.500 0.003 0.000 1.373 48 K HN 0.309 nan 8.250 nan 0.000 0.458 49 L N 0.263 121.479 121.223 -0.012 0.000 2.469 49 L HA 0.287 4.627 4.340 -0.000 0.000 0.253 49 L C 1.468 178.347 176.870 0.016 0.000 1.143 49 L CA -0.458 54.386 54.840 0.007 0.000 0.804 49 L CB 1.118 43.182 42.059 0.009 0.000 1.214 49 L HN 0.413 nan 8.230 nan 0.000 0.476 50 S N -1.727 113.994 115.700 0.035 0.000 2.713 50 S HA 0.111 4.581 4.470 -0.000 0.000 0.277 50 S C 0.397 175.042 174.600 0.074 0.000 1.168 50 S CA -0.485 57.739 58.200 0.040 0.000 0.994 50 S CB 1.432 64.648 63.200 0.026 0.000 1.054 50 S HN 0.677 nan 8.310 nan 0.000 0.555 51 D N -0.727 119.720 120.400 0.079 0.000 2.117 51 D HA -0.094 4.545 4.640 -0.000 0.000 0.198 51 D C 1.699 178.067 176.300 0.113 0.000 0.982 51 D CA 1.310 55.366 54.000 0.093 0.000 0.828 51 D CB -0.332 40.518 40.800 0.083 0.000 0.967 51 D HN 0.653 nan 8.370 nan 0.000 0.464 52 Y N 1.294 121.584 120.300 -0.016 0.000 2.070 52 Y HA -0.203 4.347 4.550 -0.000 0.000 0.280 52 Y C 2.135 178.052 175.900 0.027 0.000 1.148 52 Y CA 2.042 60.087 58.100 -0.092 0.000 1.125 52 Y CB -0.097 38.245 38.460 -0.197 0.000 0.975 52 Y HN -0.003 nan 8.280 nan 0.000 0.492 53 E N -0.630 119.773 120.200 0.339 0.000 2.118 53 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 53 E C 2.327 179.085 176.600 0.264 0.000 0.992 53 E CA 0.960 57.573 56.400 0.354 0.000 0.804 53 E CB -0.498 29.340 29.700 0.230 0.000 0.741 53 E HN 0.672 nan 8.360 nan 0.000 0.458 54 G N 0.840 109.758 108.800 0.196 0.000 2.422 54 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 54 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 54 G C 1.437 176.527 174.900 0.317 0.000 1.140 54 G CA 0.179 45.419 45.100 0.232 0.000 0.775 54 G HN 0.106 nan 8.290 nan 0.000 0.545 55 R N -0.746 119.870 120.500 0.193 0.000 2.323 55 R HA 0.154 4.494 4.340 -0.000 0.000 0.198 55 R C 0.178 176.573 176.300 0.158 0.000 0.988 55 R CA -0.410 55.782 56.100 0.153 0.000 1.041 55 R CB -0.162 30.249 30.300 0.185 0.000 0.926 55 R HN 0.282 nan 8.270 nan 0.000 0.476 56 L N 1.173 122.514 121.223 0.198 0.000 2.369 56 L HA 0.069 4.409 4.340 -0.000 0.000 0.279 56 L C 1.160 178.122 176.870 0.154 0.000 1.108 56 L CA 0.420 55.380 54.840 0.200 0.000 0.852 56 L CB 0.557 42.798 42.059 0.303 0.000 1.169 56 L HN 0.050 nan 8.230 nan 0.000 0.452 57 I N 2.925 123.546 120.570 0.085 0.000 2.423 57 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 57 I C 1.596 177.784 176.117 0.118 0.000 1.151 57 I CA 1.242 62.591 61.300 0.081 0.000 1.421 57 I CB 0.168 38.200 38.000 0.053 0.000 1.079 57 I HN 0.820 nan 8.210 nan 0.000 0.431 58 Q N 0.319 120.159 119.800 0.067 0.000 2.079 58 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 58 Q C 1.881 178.031 176.000 0.251 0.000 0.974 58 Q CA 1.365 57.199 55.803 0.052 0.000 0.840 58 Q CB -0.837 27.740 28.738 -0.268 0.000 0.898 58 Q HN 0.522 nan 8.270 nan 0.000 0.430 59 N N 1.105 119.992 118.700 0.312 0.000 2.043 59 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 59 N C 1.829 177.537 175.510 0.330 0.000 1.037 59 N CA 1.627 54.888 53.050 0.350 0.000 0.851 59 N CB -0.618 38.072 38.487 0.338 0.000 1.027 59 N HN 0.182 nan 8.380 nan 0.000 0.422 60 S N 0.354 116.259 115.700 0.341 0.000 2.365 60 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 60 S C 1.994 176.801 174.600 0.346 0.000 1.039 60 S CA 0.905 59.326 58.200 0.368 0.000 1.033 60 S CB -0.443 62.802 63.200 0.075 0.000 0.887 60 S HN 0.265 nan 8.310 nan 0.000 0.447 61 L N 0.573 121.978 121.223 0.302 0.000 2.013 61 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 61 L C 2.801 179.818 176.870 0.245 0.000 1.073 61 L CA 1.956 56.974 54.840 0.297 0.000 0.753 61 L CB -1.232 40.923 42.059 0.160 0.000 0.890 61 L HN 0.381 nan 8.230 nan 0.000 0.432 62 T N 0.080 114.764 114.554 0.218 0.000 2.684 62 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 62 T C 1.904 176.703 174.700 0.164 0.000 1.036 62 T CA 1.308 63.507 62.100 0.164 0.000 1.148 62 T CB -0.128 68.829 68.868 0.149 0.000 0.863 62 T HN 0.095 nan 8.240 nan 0.000 0.436 63 I N 1.773 122.469 120.570 0.210 0.000 2.163 63 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 63 I C 2.355 178.636 176.117 0.273 0.000 1.085 63 I CA 1.428 62.853 61.300 0.209 0.000 1.347 63 I CB -1.508 36.651 38.000 0.264 0.000 1.044 63 I HN 0.399 nan 8.210 nan 0.000 0.408 64 E N 0.569 120.964 120.200 0.325 0.000 2.077 64 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 64 E C 2.324 179.067 176.600 0.239 0.000 0.989 64 E CA 1.044 57.620 56.400 0.292 0.000 0.800 64 E CB -0.192 29.695 29.700 0.310 0.000 0.746 64 E HN 0.457 nan 8.360 nan 0.000 0.452 65 R N -0.064 120.589 120.500 0.255 0.000 2.189 65 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 65 R C 2.199 178.558 176.300 0.098 0.000 1.074 65 R CA 0.827 57.027 56.100 0.165 0.000 0.991 65 R CB -0.057 30.291 30.300 0.080 0.000 0.883 65 R HN 0.235 nan 8.270 nan 0.000 0.457 66 M N -0.188 119.473 119.600 0.101 0.000 2.123 66 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 66 M C 2.182 178.522 176.300 0.066 0.000 1.069 66 M CA 1.347 56.689 55.300 0.069 0.000 1.133 66 M CB -0.084 32.538 32.600 0.037 0.000 1.356 66 M HN -0.059 nan 8.290 nan 0.000 0.415 67 V N 1.012 120.970 119.914 0.074 0.000 2.343 67 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 67 V C 2.330 178.401 176.094 -0.039 0.000 1.051 67 V CA 1.629 63.915 62.300 -0.022 0.000 1.036 67 V CB -0.941 30.734 31.823 -0.247 0.000 0.654 67 V HN 0.461 nan 8.190 nan 0.000 0.451 68 L N 1.144 122.340 121.223 -0.046 0.000 2.012 68 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 68 L C 2.783 179.675 176.870 0.037 0.000 1.073 68 L CA 2.040 56.860 54.840 -0.033 0.000 0.748 68 L CB -0.866 41.195 42.059 0.004 0.000 0.891 68 L HN 0.584 nan 8.230 nan 0.000 0.431 69 S N 0.053 115.779 115.700 0.045 0.000 2.402 69 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 69 S C 2.163 176.786 174.600 0.039 0.000 1.021 69 S CA 0.720 58.946 58.200 0.042 0.000 0.974 69 S CB -0.437 62.784 63.200 0.035 0.000 0.800 69 S HN 0.346 nan 8.310 nan 0.000 0.484 70 A N 0.701 123.550 122.820 0.047 0.000 2.024 70 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 70 A C 1.531 179.004 177.584 -0.184 0.000 1.164 70 A CA 1.183 53.197 52.037 -0.038 0.000 0.643 70 A CB -0.805 18.198 19.000 0.004 0.000 0.806 70 A HN 0.598 nan 8.150 nan 0.000 0.451 71 F N -1.050 118.845 119.950 -0.092 0.000 2.653 71 F HA 0.294 4.821 4.527 -0.000 0.000 0.304 71 F C 0.562 176.335 175.800 -0.045 0.000 1.092 71 F CA -0.323 57.633 58.000 -0.074 0.000 1.279 71 F CB 0.227 39.154 39.000 -0.120 0.000 1.044 71 F HN 0.202 nan 8.300 nan 0.000 0.564 93 G N -0.899 107.943 108.800 0.070 0.000 2.708 93 G HA2 0.888 4.847 3.960 -0.000 0.000 0.289 93 G HA3 0.888 4.847 3.960 -0.000 0.000 0.289 93 G C -0.788 174.137 174.900 0.043 0.000 1.416 93 G CA -0.225 44.917 45.100 0.070 0.000 0.829 93 G HN 1.175 nan 8.290 nan 0.000 0.480 94 G N -0.625 108.194 108.800 0.031 0.000 2.519 94 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 94 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 94 G C -3.391 171.493 174.900 -0.026 0.000 1.507 94 G CA -0.722 44.387 45.100 0.015 0.000 0.806 94 G HN 0.541 nan 8.290 nan 0.000 0.523 95 P HA 0.364 nan 4.420 nan 0.000 0.276 95 P C -0.543 176.546 177.300 -0.351 0.000 1.235 95 P CA -0.140 62.803 63.100 -0.260 0.000 0.772 95 P CB 1.314 32.833 31.700 -0.303 0.000 0.871 96 I N 4.961 125.313 120.570 -0.363 0.000 2.420 96 I HA 0.216 4.386 4.170 -0.000 0.000 0.282 96 I C 0.009 175.993 176.117 -0.221 0.000 1.019 96 I CA -0.986 60.195 61.300 -0.199 0.000 1.130 96 I CB 0.379 38.353 38.000 -0.042 0.000 1.262 96 I HN 0.286 nan 8.210 nan 0.000 0.454 97 Y N 5.954 126.358 120.300 0.173 0.000 2.377 97 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 97 Y C 0.885 176.979 175.900 0.323 0.000 1.108 97 Y CA -0.271 57.989 58.100 0.266 0.000 1.308 97 Y CB 0.746 39.380 38.460 0.290 0.000 1.216 97 Y HN 0.399 nan 8.280 nan 0.000 0.518 98 R N 1.435 122.162 120.500 0.379 0.000 2.905 98 R HA 0.551 4.891 4.340 -0.000 0.000 0.260 98 R C -0.914 175.310 176.300 -0.126 0.000 1.086 98 R CA -1.403 54.774 56.100 0.128 0.000 0.978 98 R CB 2.334 32.653 30.300 0.032 0.000 1.215 98 R HN 0.593 nan 8.270 nan 0.000 0.480 99 R N 1.651 121.879 120.500 -0.453 0.000 2.310 99 R HA 0.256 4.596 4.340 -0.000 0.000 0.316 99 R C -1.043 175.018 176.300 -0.398 0.000 1.004 99 R CA -0.357 55.286 56.100 -0.763 0.000 0.900 99 R CB 0.884 30.438 30.300 -1.244 0.000 1.152 99 R HN 0.333 nan 8.270 nan 0.000 0.513 100 V N 4.887 124.646 119.914 -0.259 0.000 2.572 100 V HA -0.040 4.080 4.120 -0.000 0.000 0.291 100 V C 0.345 176.337 176.094 -0.171 0.000 1.039 100 V CA -0.472 61.733 62.300 -0.158 0.000 1.055 100 V CB 0.767 32.540 31.823 -0.082 0.000 0.969 100 V HN 0.827 nan 8.190 nan 0.000 0.482 101 D N 3.945 124.262 120.400 -0.137 0.000 3.304 101 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 101 D C 1.004 177.242 176.300 -0.104 0.000 1.310 101 D CA 1.197 55.125 54.000 -0.121 0.000 0.884 101 D CB -0.030 40.720 40.800 -0.084 0.000 1.167 101 D HN 0.986 nan 8.370 nan 0.000 0.598 102 G N 2.976 111.702 108.800 -0.123 0.000 2.882 102 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.198 102 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.198 102 G C -0.018 174.827 174.900 -0.092 0.000 1.977 102 G CA 0.019 45.069 45.100 -0.084 0.000 1.541 102 G HN 0.666 nan 8.290 nan 0.000 0.567 103 K N -1.213 119.131 120.400 -0.093 0.000 2.213 103 K HA 0.607 4.927 4.320 -0.000 0.000 0.254 103 K C -1.455 175.079 176.600 -0.110 0.000 1.062 103 K CA -0.957 55.311 56.287 -0.031 0.000 0.884 103 K CB 1.386 33.936 32.500 0.083 0.000 1.437 103 K HN 0.183 nan 8.250 nan 0.000 0.464 104 W N 2.021 123.328 121.300 0.012 0.000 2.449 104 W HA 0.414 5.074 4.660 -0.000 0.000 0.331 104 W C 0.031 176.588 176.519 0.065 0.000 1.119 104 W CA -0.191 57.180 57.345 0.043 0.000 1.240 104 W CB 1.061 30.558 29.460 0.062 0.000 1.251 104 W HN 0.442 nan 8.180 nan 0.000 0.576 105 R N 2.147 122.831 120.500 0.306 0.000 2.686 105 R HA 0.675 5.015 4.340 -0.000 0.000 0.283 105 R C -1.000 175.435 176.300 0.225 0.000 0.978 105 R CA -1.202 55.024 56.100 0.209 0.000 0.897 105 R CB 1.860 32.218 30.300 0.097 0.000 1.192 105 R HN 0.605 nan 8.270 nan 0.000 0.457 106 R N 2.448 123.041 120.500 0.155 0.000 2.246 106 R HA 0.152 4.492 4.340 -0.000 0.000 0.332 106 R C -1.026 175.241 176.300 -0.056 0.000 0.974 106 R CA -0.400 55.714 56.100 0.022 0.000 0.837 106 R CB 1.151 31.494 30.300 0.073 0.000 1.145 106 R HN 0.884 nan 8.270 nan 0.000 0.467 107 E N 6.246 126.383 120.200 -0.105 0.000 2.171 107 E HA 0.254 4.604 4.350 -0.000 0.000 0.271 107 E C -1.056 175.483 176.600 -0.101 0.000 0.916 107 E CA -0.714 55.645 56.400 -0.069 0.000 0.774 107 E CB 1.288 30.971 29.700 -0.027 0.000 1.128 107 E HN 0.515 nan 8.360 nan 0.000 0.403 108 L N 4.521 125.708 121.223 -0.059 0.000 2.399 108 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 108 L C -0.000 176.873 176.870 0.005 0.000 1.114 108 L CA -0.777 54.039 54.840 -0.040 0.000 0.804 108 L CB 0.839 42.884 42.059 -0.022 0.000 1.146 108 L HN 0.591 nan 8.230 nan 0.000 0.451 109 I N 2.518 123.110 120.570 0.036 0.000 2.692 109 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 109 I C -0.977 175.231 176.117 0.151 0.000 1.200 109 I CA -0.467 60.895 61.300 0.105 0.000 1.036 109 I CB 2.422 40.523 38.000 0.167 0.000 1.258 109 I HN 0.381 nan 8.210 nan 0.000 0.421 110 L N 5.015 126.336 121.223 0.162 0.000 2.342 110 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 110 L C -1.305 175.706 176.870 0.234 0.000 1.008 110 L CA -0.695 54.245 54.840 0.166 0.000 0.818 110 L CB 1.872 43.971 42.059 0.068 0.000 1.296 110 L HN 0.421 nan 8.230 nan 0.000 0.427 111 Y N -0.727 119.583 120.300 0.016 0.000 2.677 111 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 111 Y C -0.735 175.173 175.900 0.014 0.000 1.154 111 Y CA -1.094 57.018 58.100 0.021 0.000 1.070 111 Y CB 1.759 40.241 38.460 0.037 0.000 1.294 111 Y HN 0.446 nan 8.280 nan 0.000 0.475 112 D N 1.346 121.841 120.400 0.158 0.000 2.274 112 D HA 0.203 4.843 4.640 -0.000 0.000 0.239 112 D C 0.225 176.576 176.300 0.084 0.000 1.104 112 D CA -0.231 53.818 54.000 0.081 0.000 0.840 112 D CB 1.661 42.483 40.800 0.037 0.000 1.100 112 D HN 0.508 nan 8.370 nan 0.000 0.477 113 K N 1.317 121.740 120.400 0.038 0.000 2.442 113 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 113 K C 1.372 177.925 176.600 -0.077 0.000 1.045 113 K CA 1.067 57.348 56.287 -0.010 0.000 0.937 113 K CB 0.158 32.637 32.500 -0.035 0.000 0.757 113 K HN 0.535 nan 8.250 nan 0.000 0.474 114 E N 0.058 120.229 120.200 -0.048 0.000 2.460 114 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 114 E C 1.659 178.255 176.600 -0.007 0.000 1.011 114 E CA 0.120 56.474 56.400 -0.076 0.000 0.912 114 E CB 0.274 29.939 29.700 -0.058 0.000 0.953 114 E HN 0.044 nan 8.360 nan 0.000 0.494 115 E N 1.598 121.829 120.200 0.053 0.000 2.076 115 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 115 E C 1.749 178.453 176.600 0.174 0.000 0.979 115 E CA 1.247 57.717 56.400 0.115 0.000 0.807 115 E CB -0.169 29.616 29.700 0.141 0.000 0.761 115 E HN 0.467 nan 8.360 nan 0.000 0.454 116 I N 0.018 120.692 120.570 0.175 0.000 2.353 116 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 116 I C 2.668 178.912 176.117 0.212 0.000 1.119 116 I CA 0.637 62.064 61.300 0.213 0.000 1.417 116 I CB -0.253 37.839 38.000 0.154 0.000 1.078 116 I HN 0.069 nan 8.210 nan 0.000 0.421 117 R N 1.457 121.980 120.500 0.038 0.000 2.152 117 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 117 R C 2.403 178.799 176.300 0.160 0.000 1.117 117 R CA 1.590 57.611 56.100 -0.131 0.000 0.981 117 R CB 0.032 30.027 30.300 -0.508 0.000 0.870 117 R HN 0.380 nan 8.270 nan 0.000 0.451 118 R N -0.453 120.140 120.500 0.155 0.000 2.105 118 R HA 0.013 4.352 4.340 -0.000 0.000 0.214 118 R C 1.975 178.408 176.300 0.221 0.000 1.091 118 R CA 0.757 56.963 56.100 0.176 0.000 1.007 118 R CB -1.169 29.194 30.300 0.106 0.000 0.912 118 R HN 0.121 nan 8.270 nan 0.000 0.450 119 I N 1.250 121.971 120.570 0.251 0.000 2.248 119 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 119 I C 1.819 178.168 176.117 0.387 0.000 1.107 119 I CA 1.370 62.846 61.300 0.295 0.000 1.373 119 I CB -0.391 37.808 38.000 0.332 0.000 1.055 119 I HN 0.512 nan 8.210 nan 0.000 0.418 120 W N 1.738 123.146 121.300 0.180 0.000 2.374 120 W HA -0.205 4.455 4.660 -0.000 0.000 0.288 120 W C 2.223 178.759 176.519 0.029 0.000 1.218 120 W CA 1.321 58.647 57.345 -0.032 0.000 1.245 120 W CB -0.387 28.948 29.460 -0.209 0.000 1.126 120 W HN 0.142 nan 8.180 nan 0.000 0.545 121 R N 0.293 120.847 120.500 0.090 0.000 2.092 121 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 121 R C 2.444 178.688 176.300 -0.094 0.000 1.119 121 R CA 1.719 57.783 56.100 -0.059 0.000 0.970 121 R CB -0.670 29.694 30.300 0.107 0.000 0.864 121 R HN 0.355 nan 8.270 nan 0.000 0.440 122 Q N 0.440 120.240 119.800 0.001 0.000 2.029 122 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 122 Q C 2.226 178.197 176.000 -0.048 0.000 0.999 122 Q CA 2.004 57.808 55.803 0.001 0.000 0.857 122 Q CB -0.341 28.434 28.738 0.062 0.000 0.926 122 Q HN 0.371 nan 8.270 nan 0.000 0.415 123 A N 1.379 124.170 122.820 -0.049 0.000 2.019 123 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 123 A C 1.525 178.997 177.584 -0.188 0.000 1.164 123 A CA 1.179 53.183 52.037 -0.055 0.000 0.644 123 A CB -0.263 18.773 19.000 0.060 0.000 0.805 123 A HN 0.320 nan 8.150 nan 0.000 0.449 124 N N 0.612 119.107 118.700 -0.340 0.000 2.322 124 N HA -0.027 4.713 4.740 -0.000 0.000 0.194 124 N C -0.488 174.902 175.510 -0.200 0.000 1.126 124 N CA 0.342 53.177 53.050 -0.360 0.000 0.845 124 N CB -0.057 38.071 38.487 -0.598 0.000 0.976 124 N HN 0.457 nan 8.380 nan 0.000 0.475 125 N N -0.069 118.552 118.700 -0.132 0.000 2.741 125 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 125 N C 1.017 176.489 175.510 -0.063 0.000 1.115 125 N CA 1.048 54.052 53.050 -0.076 0.000 0.724 125 N CB -1.384 37.064 38.487 -0.066 0.000 1.090 125 N HN 0.517 nan 8.380 nan 0.000 0.558 126 G N -0.478 108.279 108.800 -0.072 0.000 2.345 126 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 126 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 126 G C -0.360 174.524 174.900 -0.028 0.000 1.058 126 G CA 0.350 45.430 45.100 -0.032 0.000 0.632 126 G HN 0.678 nan 8.290 nan 0.000 0.508 127 D N 2.208 122.576 120.400 -0.053 0.000 2.302 127 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 127 D C -0.379 175.904 176.300 -0.029 0.000 1.094 127 D CA -0.673 53.310 54.000 -0.029 0.000 0.897 127 D CB 0.616 41.396 40.800 -0.033 0.000 1.200 127 D HN 0.212 nan 8.370 nan 0.000 0.429 128 D N 0.538 120.960 120.400 0.036 0.000 2.434 128 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 128 D C -0.136 176.201 176.300 0.060 0.000 1.185 128 D CA 0.190 54.247 54.000 0.095 0.000 0.886 128 D CB 0.660 41.532 40.800 0.120 0.000 1.148 128 D HN 0.516 nan 8.370 nan 0.000 0.483 129 A N 2.950 125.846 122.820 0.127 0.000 3.016 129 A HA 0.233 4.553 4.320 -0.000 0.000 0.303 129 A C 1.368 179.069 177.584 0.194 0.000 1.507 129 A CA -0.570 51.536 52.037 0.114 0.000 1.196 129 A CB 0.061 19.022 19.000 -0.066 0.000 1.169 129 A HN 0.431 nan 8.150 nan 0.000 0.544 130 T N 0.979 115.573 114.554 0.067 0.000 2.812 130 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 130 T C 2.321 177.043 174.700 0.037 0.000 1.042 130 T CA 1.621 63.730 62.100 0.014 0.000 1.140 130 T CB -0.071 68.799 68.868 0.003 0.000 0.870 130 T HN 0.761 nan 8.240 nan 0.000 0.445 131 A N 1.498 124.347 122.820 0.048 0.000 1.978 131 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 131 A C 2.562 180.208 177.584 0.103 0.000 1.170 131 A CA 1.834 53.904 52.037 0.053 0.000 0.636 131 A CB -1.354 17.656 19.000 0.018 0.000 0.810 131 A HN 0.510 nan 8.150 nan 0.000 0.448 132 G N -0.163 108.738 108.800 0.168 0.000 2.421 132 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 132 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 132 G C 1.553 176.606 174.900 0.255 0.000 1.171 132 G CA 1.084 46.378 45.100 0.324 0.000 0.775 132 G HN 0.435 nan 8.290 nan 0.000 0.543 133 L N 0.220 121.467 121.223 0.039 0.000 2.044 133 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 133 L C 3.116 179.950 176.870 -0.059 0.000 1.075 133 L CA 1.485 56.205 54.840 -0.200 0.000 0.747 133 L CB -0.889 40.910 42.059 -0.434 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 T N -1.996 112.556 114.554 -0.004 0.000 2.946 134 T HA -0.241 4.109 4.350 -0.000 0.000 0.271 134 T C 1.654 176.404 174.700 0.083 0.000 1.104 134 T CA 1.405 63.520 62.100 0.025 0.000 1.114 134 T CB -0.334 68.556 68.868 0.037 0.000 0.867 134 T HN 0.402 nan 8.240 nan 0.000 0.513 135 H N 0.734 119.817 119.070 0.022 0.000 2.415 135 H HA 0.255 4.811 4.556 -0.000 0.000 0.297 135 H C 2.010 177.383 175.328 0.075 0.000 1.048 135 H CA 1.014 57.101 56.048 0.064 0.000 1.365 135 H CB -0.173 29.642 29.762 0.089 0.000 1.421 135 H HN 0.224 nan 8.280 nan 0.000 0.533 136 M N -0.469 119.135 119.600 0.007 0.000 2.460 136 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 136 M C 1.827 177.984 176.300 -0.238 0.000 1.071 136 M CA 1.067 56.297 55.300 -0.117 0.000 1.096 136 M CB -0.006 32.519 32.600 -0.125 0.000 1.408 136 M HN 0.399 nan 8.290 nan 0.000 0.463 137 M N -0.105 119.431 119.600 -0.107 0.000 2.193 137 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 137 M C 2.003 178.284 176.300 -0.032 0.000 1.071 137 M CA 1.101 56.369 55.300 -0.054 0.000 1.140 137 M CB -0.106 32.485 32.600 -0.016 0.000 1.369 137 M HN 0.200 nan 8.290 nan 0.000 0.423 138 I N -0.274 120.284 120.570 -0.020 0.000 2.286 138 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 138 I C 2.285 178.426 176.117 0.042 0.000 1.115 138 I CA 1.482 62.786 61.300 0.006 0.000 1.392 138 I CB -1.276 36.732 38.000 0.013 0.000 1.065 138 I HN 0.651 nan 8.210 nan 0.000 0.418 139 W N 2.620 123.790 121.300 -0.217 0.000 2.381 139 W HA -0.226 4.434 4.660 -0.000 0.000 0.321 139 W C 2.461 178.947 176.519 -0.055 0.000 1.196 139 W CA 1.418 58.639 57.345 -0.207 0.000 1.304 139 W CB -1.009 28.245 29.460 -0.343 0.000 1.166 139 W HN 0.181 nan 8.180 nan 0.000 0.473 140 H N 0.173 118.814 119.070 -0.717 0.000 2.362 140 H HA -0.263 4.293 4.556 -0.000 0.000 0.294 140 H C 2.734 177.781 175.328 -0.469 0.000 1.113 140 H CA 1.973 57.520 56.048 -0.835 0.000 1.253 140 H CB -0.288 29.194 29.762 -0.467 0.000 1.363 140 H HN 0.169 nan 8.280 nan 0.000 0.494 141 S N 0.285 115.922 115.700 -0.105 0.000 2.348 141 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 141 S C 1.805 176.373 174.600 -0.053 0.000 1.033 141 S CA 1.753 59.921 58.200 -0.053 0.000 1.010 141 S CB -0.281 62.917 63.200 -0.003 0.000 0.891 141 S HN 0.496 nan 8.310 nan 0.000 0.442 142 N N 0.858 119.544 118.700 -0.025 0.000 2.094 142 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 142 N C 1.734 177.204 175.510 -0.066 0.000 1.023 142 N CA 1.378 54.430 53.050 0.004 0.000 0.857 142 N CB -0.359 38.173 38.487 0.075 0.000 1.013 142 N HN 0.276 nan 8.380 nan 0.000 0.426 143 L N 1.872 122.974 121.223 -0.202 0.000 2.079 143 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 143 L C 1.839 178.578 176.870 -0.218 0.000 1.081 143 L CA 1.653 56.316 54.840 -0.295 0.000 0.752 143 L CB -0.855 40.757 42.059 -0.746 0.000 0.896 143 L HN 0.230 nan 8.230 nan 0.000 0.433 144 N N -0.488 118.107 118.700 -0.175 0.000 2.148 144 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 144 N C 1.475 176.994 175.510 0.015 0.000 1.031 144 N CA 1.541 54.545 53.050 -0.076 0.000 0.848 144 N CB -0.214 38.262 38.487 -0.018 0.000 1.005 144 N HN 0.386 nan 8.380 nan 0.000 0.427 145 D N 0.400 120.834 120.400 0.056 0.000 2.271 145 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 145 D C 1.264 177.602 176.300 0.063 0.000 0.983 145 D CA 0.981 55.075 54.000 0.156 0.000 0.878 145 D CB 0.084 41.013 40.800 0.215 0.000 0.920 145 D HN 0.450 nan 8.370 nan 0.000 0.479 146 A N -0.316 122.488 122.820 -0.027 0.000 2.063 146 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 146 A C 2.264 179.907 177.584 0.099 0.000 1.177 146 A CA 0.586 52.599 52.037 -0.041 0.000 0.759 146 A CB 0.009 18.917 19.000 -0.154 0.000 0.857 146 A HN 0.077 nan 8.150 nan 0.000 0.468 147 T N -1.024 113.486 114.554 -0.074 0.000 2.942 147 T HA 0.146 4.496 4.350 -0.000 0.000 0.265 147 T C -0.025 174.413 174.700 -0.436 0.000 1.062 147 T CA 1.024 62.920 62.100 -0.339 0.000 1.139 147 T CB -0.242 68.227 68.868 -0.664 0.000 0.883 147 T HN 0.464 nan 8.240 nan 0.000 0.468 148 Y N -0.338 120.059 120.300 0.163 0.000 2.553 148 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 148 Y C -0.034 175.872 175.900 0.010 0.000 1.019 148 Y CA -1.399 56.744 58.100 0.072 0.000 1.032 148 Y CB 1.965 40.436 38.460 0.018 0.000 1.284 148 Y HN -0.234 nan 8.280 nan 0.000 0.466 149 Q N 2.827 122.650 119.800 0.038 0.000 2.563 149 Q HA 0.263 4.603 4.340 -0.000 0.000 0.232 149 Q C -0.712 175.224 176.000 -0.106 0.000 1.106 149 Q CA -0.827 54.812 55.803 -0.272 0.000 0.913 149 Q CB 0.441 28.779 28.738 -0.668 0.000 1.175 149 Q HN 0.451 nan 8.270 nan 0.000 0.540 150 R N 2.184 122.679 120.500 -0.007 0.000 2.637 150 R HA -0.030 4.310 4.340 -0.000 0.000 0.331 150 R C 0.750 177.029 176.300 -0.035 0.000 1.166 150 R CA 0.634 56.729 56.100 -0.008 0.000 0.993 150 R CB -0.327 29.992 30.300 0.031 0.000 1.012 150 R HN 0.711 nan 8.270 nan 0.000 0.461 151 T N -1.540 112.982 114.554 -0.052 0.000 2.987 151 T HA 0.092 4.442 4.350 -0.000 0.000 0.248 151 T C 1.544 176.226 174.700 -0.031 0.000 0.997 151 T CA -0.301 61.770 62.100 -0.048 0.000 1.013 151 T CB 0.262 69.090 68.868 -0.066 0.000 1.077 151 T HN 0.367 nan 8.240 nan 0.000 0.483 152 R N 1.742 122.221 120.500 -0.036 0.000 2.127 152 R HA 0.166 4.506 4.340 -0.000 0.000 0.238 152 R C 2.701 178.991 176.300 -0.017 0.000 1.134 152 R CA 1.408 57.491 56.100 -0.029 0.000 0.975 152 R CB -0.531 29.745 30.300 -0.040 0.000 0.865 152 R HN 0.502 nan 8.270 nan 0.000 0.447 153 A N 0.576 123.387 122.820 -0.015 0.000 2.067 153 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 153 A C 2.022 179.611 177.584 0.008 0.000 1.156 153 A CA 0.757 52.792 52.037 -0.003 0.000 0.683 153 A CB -0.122 18.877 19.000 -0.002 0.000 0.808 153 A HN 0.161 nan 8.150 nan 0.000 0.455 154 L N -0.291 120.935 121.223 0.004 0.000 2.168 154 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 154 L C 2.682 179.570 176.870 0.029 0.000 1.078 154 L CA 1.105 55.954 54.840 0.014 0.000 0.780 154 L CB -0.460 41.599 42.059 -0.000 0.000 0.939 154 L HN 0.389 nan 8.230 nan 0.000 0.451 155 V N -0.170 119.754 119.914 0.017 0.000 2.252 155 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 155 V C 2.293 178.406 176.094 0.032 0.000 1.056 155 V CA 2.095 64.408 62.300 0.022 0.000 1.022 155 V CB -1.217 30.610 31.823 0.006 0.000 0.641 155 V HN 0.655 nan 8.190 nan 0.000 0.445 156 R N 0.478 120.991 120.500 0.022 0.000 2.343 156 R HA 0.067 4.407 4.340 -0.000 0.000 0.202 156 R C 1.240 177.562 176.300 0.038 0.000 1.023 156 R CA 1.186 57.298 56.100 0.019 0.000 1.084 156 R CB -0.734 29.569 30.300 0.006 0.000 0.956 156 R HN 0.563 nan 8.270 nan 0.000 0.478 157 T N -0.680 113.915 114.554 0.069 0.000 2.959 157 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 157 T C 0.930 175.770 174.700 0.234 0.000 1.003 157 T CA 0.370 62.542 62.100 0.120 0.000 0.950 157 T CB 1.045 69.976 68.868 0.106 0.000 1.090 157 T HN 0.524 nan 8.240 nan 0.000 0.503 158 G N 2.154 111.072 108.800 0.197 0.000 2.164 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 158 G C -0.206 174.838 174.900 0.240 0.000 1.031 158 G CA -0.414 44.875 45.100 0.314 0.000 0.730 158 G HN 0.415 nan 8.290 nan 0.000 0.501 159 M N 0.771 120.442 119.600 0.118 0.000 2.321 159 M HA 0.311 4.791 4.480 -0.000 0.000 0.315 159 M C -0.230 176.089 176.300 0.033 0.000 1.052 159 M CA -0.856 54.473 55.300 0.048 0.000 0.936 159 M CB 1.544 34.158 32.600 0.023 0.000 1.639 159 M HN 0.116 nan 8.290 nan 0.000 0.433 160 D N 5.888 126.300 120.400 0.020 0.000 2.662 160 D HA -0.034 4.606 4.640 -0.000 0.000 0.233 160 D C -1.479 174.823 176.300 0.002 0.000 1.129 160 D CA -0.338 53.670 54.000 0.013 0.000 0.851 160 D CB 0.978 41.783 40.800 0.007 0.000 1.152 160 D HN 0.324 nan 8.370 nan 0.000 0.507 161 P HA -0.055 nan 4.420 nan 0.000 0.244 161 P C 0.699 177.988 177.300 -0.019 0.000 1.211 161 P CA 0.582 63.675 63.100 -0.011 0.000 0.760 161 P CB 0.272 31.965 31.700 -0.012 0.000 0.961 162 R N -1.226 119.267 120.500 -0.013 0.000 2.437 162 R HA 0.347 4.687 4.340 -0.000 0.000 0.257 162 R C 1.812 178.102 176.300 -0.017 0.000 0.927 162 R CA -0.051 56.041 56.100 -0.013 0.000 1.078 162 R CB -0.087 30.206 30.300 -0.012 0.000 1.161 162 R HN 0.165 nan 8.270 nan 0.000 0.529 163 M N 0.709 120.297 119.600 -0.021 0.000 2.691 163 M HA -0.053 4.427 4.480 -0.000 0.000 0.227 163 M C 2.007 178.276 176.300 -0.051 0.000 1.120 163 M CA 0.337 55.616 55.300 -0.035 0.000 1.034 163 M CB -0.317 32.261 32.600 -0.036 0.000 1.675 163 M HN 0.315 nan 8.290 nan 0.000 0.514 164 C N -1.154 118.140 119.300 -0.010 0.000 2.398 164 C HA -0.156 4.304 4.460 -0.000 0.000 0.279 164 C C 2.641 177.531 174.990 -0.167 0.000 1.250 164 C CA 1.067 60.097 59.018 0.019 0.000 1.786 164 C CB -1.556 26.275 27.740 0.152 0.000 2.018 164 C HN 0.527 nan 8.230 nan 0.000 0.494 165 S N 1.886 117.535 115.700 -0.086 0.000 2.392 165 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 165 S C 1.465 175.789 174.600 -0.459 0.000 1.041 165 S CA 1.902 59.970 58.200 -0.220 0.000 1.026 165 S CB -0.510 62.677 63.200 -0.021 0.000 0.845 165 S HN 0.777 nan 8.310 nan 0.000 0.465 166 L N -0.164 120.880 121.223 -0.298 0.000 2.629 166 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 166 L C 0.634 177.346 176.870 -0.264 0.000 1.151 166 L CA 0.067 54.769 54.840 -0.231 0.000 0.924 166 L CB -0.206 41.786 42.059 -0.113 0.000 1.137 166 L HN 0.255 nan 8.230 nan 0.000 0.457 167 M N 0.654 120.012 119.600 -0.405 0.000 3.170 167 M HA 0.204 4.684 4.480 -0.000 0.000 0.263 167 M C -0.112 176.072 176.300 -0.193 0.000 1.153 167 M CA 0.151 55.314 55.300 -0.228 0.000 0.949 167 M CB 0.230 32.761 32.600 -0.115 0.000 1.291 167 M HN 0.025 nan 8.290 nan 0.000 0.550 168 Q N -0.439 119.239 119.800 -0.204 0.000 2.303 168 Q HA 0.521 4.861 4.340 -0.000 0.000 0.257 168 Q C 0.779 176.781 176.000 0.004 0.000 0.941 168 Q CA 0.542 56.327 55.803 -0.030 0.000 0.931 168 Q CB 0.786 29.492 28.738 -0.054 0.000 1.215 168 Q HN 0.810 nan 8.270 nan 0.000 0.437 169 G N 2.537 111.374 108.800 0.062 0.000 2.136 169 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 169 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 169 G C 0.479 175.390 174.900 0.018 0.000 0.989 169 G CA 0.547 45.664 45.100 0.030 0.000 0.682 169 G HN 0.788 nan 8.290 nan 0.000 0.522 170 S N -1.272 114.445 115.700 0.028 0.000 2.723 170 S HA 0.215 4.685 4.470 -0.000 0.000 0.231 170 S C 1.449 176.065 174.600 0.026 0.000 0.967 170 S CA 1.518 59.730 58.200 0.020 0.000 0.958 170 S CB 0.134 63.348 63.200 0.023 0.000 0.778 170 S HN 0.449 nan 8.310 nan 0.000 0.537 171 T N 0.852 115.423 114.554 0.029 0.000 2.958 171 T HA 0.341 4.691 4.350 -0.000 0.000 0.256 171 T C 0.133 174.840 174.700 0.012 0.000 0.983 171 T CA -0.492 61.621 62.100 0.022 0.000 0.924 171 T CB -0.064 68.820 68.868 0.028 0.000 1.136 171 T HN 0.200 nan 8.240 nan 0.000 0.506 172 L N 3.700 124.930 121.223 0.011 0.000 2.601 172 L HA 0.163 4.503 4.340 -0.000 0.000 0.277 172 L C -2.031 174.843 176.870 0.007 0.000 1.219 172 L CA -1.176 53.668 54.840 0.008 0.000 0.915 172 L CB -0.254 41.808 42.059 0.005 0.000 1.160 172 L HN 0.019 nan 8.230 nan 0.000 0.494 173 P HA 0.023 nan 4.420 nan 0.000 0.270 173 P C 0.322 177.626 177.300 0.007 0.000 1.227 173 P CA -0.427 62.678 63.100 0.007 0.000 0.788 173 P CB 0.369 32.074 31.700 0.008 0.000 0.926 174 R N 3.344 123.849 120.500 0.008 0.000 2.241 174 R HA -0.157 4.183 4.340 -0.000 0.000 0.224 174 R C 1.160 177.465 176.300 0.009 0.000 1.101 174 R CA 1.690 57.795 56.100 0.009 0.000 0.995 174 R CB -1.006 29.300 30.300 0.011 0.000 0.870 174 R HN 0.570 nan 8.270 nan 0.000 0.463 175 R N 0.903 121.408 120.500 0.008 0.000 2.312 175 R HA 0.139 4.479 4.340 -0.000 0.000 0.205 175 R C 0.502 176.804 176.300 0.003 0.000 0.904 175 R CA 0.398 56.502 56.100 0.008 0.000 1.052 175 R CB -0.132 30.173 30.300 0.009 0.000 1.014 175 R HN 0.207 nan 8.270 nan 0.000 0.503 176 S N 0.864 116.565 115.700 0.003 0.000 2.573 176 S HA 0.085 4.555 4.470 -0.000 0.000 0.297 176 S C 0.908 175.513 174.600 0.007 0.000 1.280 176 S CA -0.250 57.953 58.200 0.004 0.000 1.061 176 S CB 0.683 63.886 63.200 0.006 0.000 0.812 176 S HN 0.412 nan 8.310 nan 0.000 0.500 177 G N 1.814 110.621 108.800 0.011 0.000 2.846 177 G HA2 0.373 4.333 3.960 -0.000 0.000 0.257 177 G HA3 0.373 4.333 3.960 -0.000 0.000 0.257 177 G C 1.154 176.062 174.900 0.013 0.000 1.253 177 G CA -0.302 44.806 45.100 0.014 0.000 0.918 177 G HN 1.520 nan 8.290 nan 0.000 0.597 178 A N -0.464 122.363 122.820 0.012 0.000 2.121 178 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 178 A C 2.563 180.154 177.584 0.012 0.000 1.154 178 A CA 1.995 54.037 52.037 0.009 0.000 0.679 178 A CB -0.417 18.588 19.000 0.008 0.000 0.795 178 A HN 1.317 nan 8.150 nan 0.000 0.458 179 A N -0.529 122.303 122.820 0.020 0.000 2.119 179 A HA 0.269 4.589 4.320 -0.000 0.000 0.216 179 A C 2.196 179.794 177.584 0.024 0.000 1.152 179 A CA 1.324 53.378 52.037 0.028 0.000 0.708 179 A CB -0.923 18.103 19.000 0.043 0.000 0.805 179 A HN 0.594 nan 8.150 nan 0.000 0.460 180 G N 0.029 108.840 108.800 0.018 0.000 2.421 180 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 180 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 180 G C 1.757 176.655 174.900 -0.003 0.000 1.171 180 G CA 1.318 46.424 45.100 0.010 0.000 0.775 180 G HN 0.717 nan 8.290 nan 0.000 0.543 181 A N 1.362 124.177 122.820 -0.007 0.000 1.892 181 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 181 A C 2.828 180.397 177.584 -0.025 0.000 1.188 181 A CA 2.559 54.583 52.037 -0.021 0.000 0.631 181 A CB -0.937 18.049 19.000 -0.024 0.000 0.822 181 A HN 0.935 nan 8.150 nan 0.000 0.447 182 A N -0.881 121.933 122.820 -0.011 0.000 2.024 182 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 182 A C 2.135 179.711 177.584 -0.012 0.000 1.164 182 A CA 1.778 53.812 52.037 -0.006 0.000 0.643 182 A CB -0.668 18.340 19.000 0.013 0.000 0.806 182 A HN 0.427 nan 8.150 nan 0.000 0.451 183 V N -0.099 119.805 119.914 -0.017 0.000 2.591 183 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 183 V C 1.154 177.212 176.094 -0.059 0.000 1.053 183 V CA 0.940 63.215 62.300 -0.042 0.000 1.068 183 V CB -0.532 31.278 31.823 -0.022 0.000 0.689 183 V HN 0.437 nan 8.190 nan 0.000 0.462 184 K N 0.222 120.595 120.400 -0.045 0.000 2.336 184 K HA 0.328 4.648 4.320 -0.000 0.000 0.262 184 K C 0.718 177.272 176.600 -0.077 0.000 0.992 184 K CA 0.424 56.678 56.287 -0.055 0.000 0.927 184 K CB 0.524 32.994 32.500 -0.050 0.000 0.956 184 K HN 0.354 nan 8.250 nan 0.000 0.495 185 G N -0.032 108.713 108.800 -0.092 0.000 2.849 185 G HA2 0.207 4.167 3.960 -0.000 0.000 0.174 185 G HA3 0.207 4.167 3.960 -0.000 0.000 0.174 185 G C 0.785 175.605 174.900 -0.134 0.000 1.370 185 G CA -0.584 44.451 45.100 -0.108 0.000 1.040 185 G HN 0.349 nan 8.290 nan 0.000 0.582 186 V N 0.722 120.557 119.914 -0.130 0.000 2.374 186 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 186 V C 3.090 179.120 176.094 -0.107 0.000 1.034 186 V CA 2.085 64.292 62.300 -0.156 0.000 1.037 186 V CB -0.833 30.946 31.823 -0.072 0.000 0.682 186 V HN 0.744 nan 8.190 nan 0.000 0.463 187 G N 0.018 108.767 108.800 -0.086 0.000 2.476 187 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 187 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 187 G C 1.687 176.549 174.900 -0.064 0.000 1.164 187 G CA 1.810 46.868 45.100 -0.070 0.000 0.768 187 G HN 0.450 nan 8.290 nan 0.000 0.560 188 T N 1.263 115.772 114.554 -0.075 0.000 2.759 188 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 188 T C 2.440 177.108 174.700 -0.052 0.000 1.042 188 T CA 1.296 63.363 62.100 -0.055 0.000 1.140 188 T CB -0.161 68.672 68.868 -0.058 0.000 0.864 188 T HN 0.049 nan 8.240 nan 0.000 0.455 189 M N 0.498 120.050 119.600 -0.079 0.000 2.319 189 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 189 M C 2.306 178.567 176.300 -0.066 0.000 1.068 189 M CA 0.832 56.079 55.300 -0.087 0.000 1.118 189 M CB -0.914 31.597 32.600 -0.148 0.000 1.395 189 M HN 0.152 nan 8.290 nan 0.000 0.435 190 V N -0.265 119.615 119.914 -0.057 0.000 2.379 190 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 190 V C 2.403 178.498 176.094 0.002 0.000 1.035 190 V CA 1.232 63.513 62.300 -0.031 0.000 1.035 190 V CB -0.559 31.241 31.823 -0.039 0.000 0.673 190 V HN 0.411 nan 8.190 nan 0.000 0.457 191 M N -0.082 119.519 119.600 0.001 0.000 2.144 191 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 191 M C 2.090 178.415 176.300 0.041 0.000 1.067 191 M CA 2.051 57.368 55.300 0.029 0.000 1.095 191 M CB -0.144 32.465 32.600 0.014 0.000 1.365 191 M HN 0.382 nan 8.290 nan 0.000 0.406 192 E N -0.010 120.204 120.200 0.023 0.000 2.046 192 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 192 E C 1.979 178.615 176.600 0.060 0.000 0.982 192 E CA 1.415 57.834 56.400 0.031 0.000 0.800 192 E CB -0.214 29.492 29.700 0.010 0.000 0.756 192 E HN 0.542 nan 8.360 nan 0.000 0.449 193 L N 0.541 121.799 121.223 0.057 0.000 2.127 193 L HA -0.227 4.112 4.340 -0.000 0.000 0.211 193 L C 2.233 179.197 176.870 0.158 0.000 1.089 193 L CA 0.659 55.566 54.840 0.111 0.000 0.757 193 L CB -0.227 41.873 42.059 0.069 0.000 0.899 193 L HN 0.171 nan 8.230 nan 0.000 0.434 194 I N -0.740 119.913 120.570 0.139 0.000 2.400 194 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 194 I C 2.630 178.836 176.117 0.148 0.000 1.109 194 I CA 0.981 62.399 61.300 0.197 0.000 1.425 194 I CB -0.329 37.820 38.000 0.248 0.000 1.094 194 I HN 0.062 nan 8.210 nan 0.000 0.425 195 R N 0.288 120.852 120.500 0.106 0.000 2.139 195 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 195 R C 2.003 178.339 176.300 0.058 0.000 1.145 195 R CA 1.616 57.757 56.100 0.069 0.000 0.976 195 R CB -0.098 30.233 30.300 0.053 0.000 0.866 195 R HN 0.151 nan 8.270 nan 0.000 0.449 196 M N -0.275 119.371 119.600 0.076 0.000 2.349 196 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 196 M C 1.826 178.152 176.300 0.043 0.000 1.076 196 M CA 0.827 56.165 55.300 0.063 0.000 1.126 196 M CB -0.432 32.227 32.600 0.099 0.000 1.392 196 M HN 0.117 nan 8.290 nan 0.000 0.440 197 I N 0.665 121.278 120.570 0.071 0.000 2.252 197 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 197 I C 2.175 178.298 176.117 0.009 0.000 1.102 197 I CA 1.163 62.491 61.300 0.046 0.000 1.385 197 I CB -1.272 36.793 38.000 0.109 0.000 1.064 197 I HN 0.235 nan 8.210 nan 0.000 0.414 198 K N 0.720 121.128 120.400 0.013 0.000 2.063 198 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 198 K C 2.131 178.722 176.600 -0.015 0.000 1.048 198 K CA 1.086 57.363 56.287 -0.015 0.000 0.928 198 K CB -0.526 31.967 32.500 -0.011 0.000 0.713 198 K HN 0.131 nan 8.250 nan 0.000 0.442 199 R N 0.804 121.302 120.500 -0.004 0.000 2.189 199 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 199 R C 2.008 178.298 176.300 -0.018 0.000 1.074 199 R CA 1.381 57.477 56.100 -0.008 0.000 0.991 199 R CB -0.701 29.600 30.300 0.002 0.000 0.883 199 R HN 0.287 nan 8.270 nan 0.000 0.457 200 G N -0.243 108.542 108.800 -0.025 0.000 2.437 200 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 200 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 200 G C 1.438 176.315 174.900 -0.040 0.000 1.174 200 G CA 0.369 45.444 45.100 -0.042 0.000 0.811 200 G HN 0.346 nan 8.290 nan 0.000 0.537 201 I N 0.527 121.075 120.570 -0.037 0.000 2.333 201 I HA 0.057 4.227 4.170 -0.000 0.000 0.246 201 I C 0.759 176.854 176.117 -0.036 0.000 1.106 201 I CA 0.241 61.518 61.300 -0.038 0.000 1.411 201 I CB -0.035 37.939 38.000 -0.044 0.000 1.082 201 I HN 0.010 nan 8.210 nan 0.000 0.420 214 R N 0.896 121.409 120.500 0.022 0.000 2.307 214 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 214 R C 1.384 177.706 176.300 0.036 0.000 1.000 214 R CA 1.712 57.828 56.100 0.027 0.000 1.023 214 R CB 0.175 30.488 30.300 0.022 0.000 0.908 214 R HN 0.494 nan 8.270 nan 0.000 0.473 215 T N -2.700 111.876 114.554 0.037 0.000 3.045 215 T HA 0.034 4.383 4.350 -0.000 0.000 0.239 215 T C 1.954 176.702 174.700 0.081 0.000 1.008 215 T CA -0.022 62.108 62.100 0.050 0.000 1.143 215 T CB -0.070 68.812 68.868 0.024 0.000 0.894 215 T HN -0.065 nan 8.240 nan 0.000 0.451 216 R N 2.463 122.998 120.500 0.057 0.000 2.133 216 R HA -0.113 4.227 4.340 -0.000 0.000 0.245 216 R C 2.405 178.793 176.300 0.146 0.000 1.137 216 R CA 2.276 58.429 56.100 0.089 0.000 0.947 216 R CB -1.389 28.942 30.300 0.051 0.000 0.865 216 R HN 0.782 nan 8.270 nan 0.000 0.437 217 I N -1.792 118.833 120.570 0.092 0.000 2.099 217 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 217 I C 2.223 178.387 176.117 0.078 0.000 1.066 217 I CA 1.951 63.295 61.300 0.073 0.000 1.324 217 I CB -1.121 36.907 38.000 0.046 0.000 1.037 217 I HN 0.185 nan 8.210 nan 0.000 0.401 218 A N 0.610 123.477 122.820 0.079 0.000 1.903 218 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 218 A C 2.389 180.029 177.584 0.093 0.000 1.191 218 A CA 2.447 54.526 52.037 0.071 0.000 0.638 218 A CB -1.505 17.537 19.000 0.071 0.000 0.823 218 A HN 0.764 nan 8.150 nan 0.000 0.451 219 Y N 1.298 121.604 120.300 0.009 0.000 2.049 219 Y HA -0.258 4.292 4.550 -0.000 0.000 0.277 219 Y C 2.402 178.308 175.900 0.010 0.000 1.143 219 Y CA 2.358 60.464 58.100 0.011 0.000 1.115 219 Y CB -0.670 37.800 38.460 0.016 0.000 0.975 219 Y HN 0.559 nan 8.280 nan 0.000 0.487 220 E N 0.294 120.457 120.200 -0.062 0.000 2.086 220 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 220 E C 2.289 178.806 176.600 -0.139 0.000 1.012 220 E CA 1.636 57.940 56.400 -0.159 0.000 0.812 220 E CB -0.462 29.239 29.700 0.002 0.000 0.743 220 E HN 0.528 nan 8.360 nan 0.000 0.453 221 R N 0.531 120.992 120.500 -0.066 0.000 2.082 221 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 221 R C 2.587 178.837 176.300 -0.083 0.000 1.140 221 R CA 1.719 57.786 56.100 -0.055 0.000 0.920 221 R CB -0.516 29.771 30.300 -0.022 0.000 0.828 221 R HN 0.190 nan 8.270 nan 0.000 0.430 222 M N 0.403 119.958 119.600 -0.076 0.000 2.192 222 M HA -0.292 4.188 4.480 -0.000 0.000 0.256 222 M C 1.946 178.161 176.300 -0.143 0.000 1.076 222 M CA 1.713 56.962 55.300 -0.086 0.000 1.075 222 M CB -0.162 32.408 32.600 -0.050 0.000 1.368 222 M HN 0.302 nan 8.290 nan 0.000 0.406 223 C N 0.104 119.269 119.300 -0.225 0.000 2.486 223 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 223 C C 2.429 177.316 174.990 -0.170 0.000 1.302 223 C CA 0.662 59.523 59.018 -0.261 0.000 1.720 223 C CB -1.342 26.134 27.740 -0.441 0.000 2.030 223 C HN 0.627 nan 8.230 nan 0.000 0.490 224 N N 1.258 119.875 118.700 -0.138 0.000 2.149 224 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 224 N C 1.577 177.032 175.510 -0.091 0.000 1.019 224 N CA 1.291 54.287 53.050 -0.090 0.000 0.857 224 N CB -0.344 38.105 38.487 -0.064 0.000 0.997 224 N HN 0.519 nan 8.380 nan 0.000 0.426 225 I N 1.313 121.824 120.570 -0.098 0.000 2.118 225 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 225 I C 2.428 178.453 176.117 -0.153 0.000 1.070 225 I CA 0.901 62.140 61.300 -0.101 0.000 1.327 225 I CB -0.329 37.616 38.000 -0.091 0.000 1.034 225 I HN 0.197 nan 8.210 nan 0.000 0.405 226 L N 1.415 122.522 121.223 -0.193 0.000 2.079 226 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 226 L C 2.497 179.144 176.870 -0.371 0.000 1.081 226 L CA 1.968 56.618 54.840 -0.316 0.000 0.752 226 L CB -0.733 41.167 42.059 -0.265 0.000 0.896 226 L HN 0.337 nan 8.230 nan 0.000 0.433 227 K N -0.448 119.847 120.400 -0.173 0.000 2.002 227 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 227 K C 1.989 178.571 176.600 -0.030 0.000 1.048 227 K CA 1.464 57.721 56.287 -0.050 0.000 0.930 227 K CB -0.365 32.128 32.500 -0.011 0.000 0.714 227 K HN 0.404 nan 8.250 nan 0.000 0.438 228 G N 1.641 110.407 108.800 -0.057 0.000 2.476 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 228 G C 1.263 176.140 174.900 -0.038 0.000 1.164 228 G CA 1.066 46.147 45.100 -0.031 0.000 0.768 228 G HN 0.363 nan 8.290 nan 0.000 0.560 229 K N -0.418 119.904 120.400 -0.130 0.000 2.360 229 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 229 K C 0.390 176.975 176.600 -0.025 0.000 1.046 229 K CA 0.180 56.390 56.287 -0.128 0.000 0.945 229 K CB -0.095 32.255 32.500 -0.250 0.000 0.750 229 K HN 0.372 nan 8.250 nan 0.000 0.464 230 F N 0.787 120.725 119.950 -0.021 0.000 2.384 230 F HA 0.070 4.597 4.527 -0.000 0.000 0.338 230 F C 1.419 177.209 175.800 -0.017 0.000 1.103 230 F CA -0.637 57.346 58.000 -0.027 0.000 1.157 230 F CB 1.202 40.178 39.000 -0.041 0.000 1.167 230 F HN -0.099 nan 8.300 nan 0.000 0.529 231 Q N 0.400 120.318 119.800 0.197 0.000 2.189 231 Q HA 0.077 4.417 4.340 -0.000 0.000 0.223 231 Q C 0.318 176.342 176.000 0.040 0.000 0.828 231 Q CA -0.142 55.717 55.803 0.093 0.000 0.967 231 Q CB 1.126 29.909 28.738 0.074 0.000 1.139 231 Q HN 0.732 nan 8.270 nan 0.000 0.497 232 T N -3.459 111.097 114.554 0.003 0.000 2.927 232 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 232 T C 1.067 175.752 174.700 -0.025 0.000 0.998 232 T CA -0.135 61.945 62.100 -0.035 0.000 1.019 232 T CB 1.785 70.597 68.868 -0.092 0.000 1.061 232 T HN 0.039 nan 8.240 nan 0.000 0.518 233 A N 1.061 123.868 122.820 -0.022 0.000 1.968 233 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 233 A C 2.447 180.019 177.584 -0.019 0.000 1.169 233 A CA 1.341 53.373 52.037 -0.009 0.000 0.638 233 A CB -1.336 17.662 19.000 -0.004 0.000 0.812 233 A HN 1.165 nan 8.150 nan 0.000 0.446 234 A N -0.416 122.376 122.820 -0.047 0.000 1.823 234 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 234 A C 2.002 179.530 177.584 -0.093 0.000 1.225 234 A CA 1.437 53.442 52.037 -0.053 0.000 0.604 234 A CB -0.911 18.051 19.000 -0.063 0.000 0.878 234 A HN 0.524 nan 8.150 nan 0.000 0.450 235 Q N -0.599 119.066 119.800 -0.225 0.000 2.207 235 Q HA -0.311 4.029 4.340 -0.000 0.000 0.215 235 Q C 2.350 178.299 176.000 -0.085 0.000 1.006 235 Q CA 2.220 57.771 55.803 -0.420 0.000 0.903 235 Q CB -0.321 27.885 28.738 -0.886 0.000 0.947 235 Q HN 0.585 nan 8.270 nan 0.000 0.414 236 R N -0.398 120.110 120.500 0.014 0.000 2.051 236 R HA -0.047 4.293 4.340 -0.000 0.000 0.225 236 R C 2.529 178.868 176.300 0.066 0.000 1.155 236 R CA 1.632 57.792 56.100 0.100 0.000 0.945 236 R CB -0.585 29.763 30.300 0.080 0.000 0.840 236 R HN 0.223 nan 8.270 nan 0.000 0.432 237 T N 1.921 116.496 114.554 0.036 0.000 2.680 237 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 237 T C 1.722 176.449 174.700 0.044 0.000 1.033 237 T CA 1.944 64.064 62.100 0.034 0.000 1.152 237 T CB -0.208 68.674 68.868 0.024 0.000 0.859 237 T HN 0.263 nan 8.240 nan 0.000 0.452 238 M N 0.674 120.303 119.600 0.047 0.000 2.229 238 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 238 M C 2.158 178.505 176.300 0.078 0.000 1.063 238 M CA 1.276 56.616 55.300 0.066 0.000 1.114 238 M CB -0.246 32.401 32.600 0.080 0.000 1.387 238 M HN 0.106 nan 8.290 nan 0.000 0.420 239 V N 1.056 121.024 119.914 0.091 0.000 2.392 239 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 239 V C 1.846 177.969 176.094 0.048 0.000 1.059 239 V CA 2.042 64.394 62.300 0.087 0.000 1.051 239 V CB -0.894 30.993 31.823 0.107 0.000 0.658 239 V HN 0.499 nan 8.190 nan 0.000 0.455 240 D N -0.359 120.068 120.400 0.045 0.000 2.084 240 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 240 D C 2.280 178.609 176.300 0.048 0.000 0.990 240 D CA 1.414 55.435 54.000 0.035 0.000 0.826 240 D CB -0.272 40.548 40.800 0.033 0.000 0.971 240 D HN 0.516 nan 8.370 nan 0.000 0.453 241 Q N 0.291 120.124 119.800 0.054 0.000 2.197 241 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 241 Q C 2.228 178.274 176.000 0.076 0.000 0.984 241 Q CA 0.695 56.534 55.803 0.060 0.000 0.869 241 Q CB 0.073 28.845 28.738 0.057 0.000 0.906 241 Q HN 0.164 nan 8.270 nan 0.000 0.426 242 V N 0.915 120.878 119.914 0.082 0.000 3.141 242 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 242 V C 1.831 178.014 176.094 0.149 0.000 1.126 242 V CA 1.902 64.266 62.300 0.106 0.000 1.141 242 V CB -0.574 31.307 31.823 0.096 0.000 0.743 242 V HN 0.433 nan 8.190 nan 0.000 0.492 243 R N 0.635 121.206 120.500 0.118 0.000 2.513 243 R HA 0.131 4.471 4.340 -0.000 0.000 0.245 243 R C 1.736 178.136 176.300 0.167 0.000 0.908 243 R CA 0.574 56.775 56.100 0.169 0.000 1.023 243 R CB -0.415 29.884 30.300 -0.002 0.000 1.338 243 R HN 0.509 nan 8.270 nan 0.000 0.575 244 E N 1.767 122.031 120.200 0.106 0.000 2.409 244 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 244 E C -0.142 176.508 176.600 0.084 0.000 1.024 244 E CA 0.711 57.161 56.400 0.083 0.000 0.861 244 E CB 0.068 29.803 29.700 0.059 0.000 0.788 244 E HN 0.356 nan 8.360 nan 0.000 0.521 245 S N 0.459 116.220 115.700 0.102 0.000 2.548 245 S HA 0.229 4.699 4.470 -0.000 0.000 0.277 245 S C 0.620 175.256 174.600 0.059 0.000 1.315 245 S CA -0.811 57.434 58.200 0.075 0.000 1.050 245 S CB 1.748 64.996 63.200 0.080 0.000 0.918 245 S HN 0.217 nan 8.310 nan 0.000 0.497 246 R N 1.555 122.071 120.500 0.027 0.000 2.153 246 R HA 0.115 4.454 4.340 -0.000 0.000 0.218 246 R C -0.170 176.107 176.300 -0.039 0.000 1.072 246 R CA 0.750 56.851 56.100 0.002 0.000 0.990 246 R CB -0.177 30.126 30.300 0.004 0.000 0.889 246 R HN 0.563 nan 8.270 nan 0.000 0.452 247 N N 0.198 118.878 118.700 -0.033 0.000 2.432 247 N HA 0.222 4.962 4.740 -0.000 0.000 0.292 247 N C -2.583 172.889 175.510 -0.064 0.000 1.193 247 N CA -1.980 51.038 53.050 -0.053 0.000 0.878 247 N CB 1.181 39.653 38.487 -0.026 0.000 1.252 247 N HN -0.176 nan 8.380 nan 0.000 0.520 248 P HA 0.257 nan 4.420 nan 0.000 0.206 248 P C -0.088 177.216 177.300 0.007 0.000 1.854 248 P CA -0.330 62.739 63.100 -0.051 0.000 0.969 248 P CB 0.008 31.654 31.700 -0.090 0.000 1.843 249 G N 1.227 110.042 108.800 0.024 0.000 2.621 249 G HA2 0.014 3.974 3.960 -0.000 0.000 0.271 249 G HA3 0.014 3.974 3.960 -0.000 0.000 0.271 249 G C 0.798 175.745 174.900 0.078 0.000 1.236 249 G CA -0.461 44.659 45.100 0.034 0.000 0.958 249 G HN 0.074 nan 8.290 nan 0.000 0.512 250 N N -0.072 118.670 118.700 0.070 0.000 2.381 250 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 250 N C 2.324 177.924 175.510 0.150 0.000 1.025 250 N CA 1.041 54.172 53.050 0.136 0.000 0.888 250 N CB -0.060 38.477 38.487 0.084 0.000 0.965 250 N HN 0.533 nan 8.380 nan 0.000 0.438 251 A N 0.441 123.317 122.820 0.094 0.000 2.093 251 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 251 A C 1.801 179.445 177.584 0.100 0.000 1.162 251 A CA 1.694 53.778 52.037 0.079 0.000 0.655 251 A CB -0.249 18.784 19.000 0.056 0.000 0.805 251 A HN 0.212 nan 8.150 nan 0.000 0.461 252 E N -1.794 118.486 120.200 0.133 0.000 2.110 252 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 252 E C 1.563 178.269 176.600 0.177 0.000 0.950 252 E CA 0.607 57.099 56.400 0.152 0.000 0.840 252 E CB -0.586 29.215 29.700 0.168 0.000 0.809 252 E HN 0.537 nan 8.360 nan 0.000 0.465 253 F N 2.343 122.332 119.950 0.065 0.000 2.065 253 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 253 F C 2.171 178.012 175.800 0.067 0.000 1.112 253 F CA 2.065 60.103 58.000 0.063 0.000 1.212 253 F CB -0.044 38.982 39.000 0.044 0.000 0.975 253 F HN 0.047 nan 8.300 nan 0.000 0.476 254 E N -0.291 120.055 120.200 0.242 0.000 2.209 254 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 254 E C 1.620 178.227 176.600 0.012 0.000 0.993 254 E CA 1.609 58.075 56.400 0.108 0.000 0.819 254 E CB -0.147 29.637 29.700 0.140 0.000 0.745 254 E HN 0.503 nan 8.360 nan 0.000 0.477 255 D N 0.054 120.481 120.400 0.046 0.000 2.120 255 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 255 D C 1.982 178.337 176.300 0.093 0.000 0.972 255 D CA 0.581 54.635 54.000 0.090 0.000 0.837 255 D CB -0.230 40.632 40.800 0.104 0.000 0.989 255 D HN 0.208 nan 8.370 nan 0.000 0.469 256 L N 0.726 121.953 121.223 0.006 0.000 2.261 256 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 256 L C 1.948 178.765 176.870 -0.088 0.000 1.114 256 L CA 0.438 55.265 54.840 -0.022 0.000 0.777 256 L CB -0.126 41.910 42.059 -0.038 0.000 0.910 256 L HN 0.094 nan 8.230 nan 0.000 0.440 257 I N -1.459 118.995 120.570 -0.193 0.000 2.876 257 I HA -0.197 3.973 4.170 -0.000 0.000 0.264 257 I C 2.293 178.414 176.117 0.006 0.000 1.204 257 I CA 1.002 62.187 61.300 -0.193 0.000 1.485 257 I CB -0.710 37.066 38.000 -0.373 0.000 1.103 257 I HN 0.211 nan 8.210 nan 0.000 0.446 258 F N 2.028 121.912 119.950 -0.110 0.000 2.128 258 F HA -0.153 4.374 4.527 -0.000 0.000 0.295 258 F C 2.147 177.913 175.800 -0.057 0.000 1.100 258 F CA 1.332 59.290 58.000 -0.070 0.000 1.260 258 F CB -0.500 38.465 39.000 -0.058 0.000 1.009 258 F HN -0.098 nan 8.300 nan 0.000 0.476 259 L N 1.072 122.180 121.223 -0.193 0.000 1.971 259 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 259 L C 2.845 179.629 176.870 -0.143 0.000 1.072 259 L CA 2.259 56.929 54.840 -0.282 0.000 0.758 259 L CB -1.896 40.197 42.059 0.056 0.000 0.889 259 L HN 0.257 nan 8.230 nan 0.000 0.433 260 A N -0.824 121.994 122.820 -0.004 0.000 1.903 260 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 260 A C 2.459 180.012 177.584 -0.052 0.000 1.191 260 A CA 2.399 54.438 52.037 0.004 0.000 0.638 260 A CB -0.625 18.362 19.000 -0.021 0.000 0.823 260 A HN 0.361 nan 8.150 nan 0.000 0.451 261 R N 0.723 121.175 120.500 -0.081 0.000 2.094 261 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 261 R C 2.579 178.797 176.300 -0.138 0.000 1.137 261 R CA 2.638 58.697 56.100 -0.068 0.000 0.943 261 R CB -0.871 29.434 30.300 0.009 0.000 0.850 261 R HN 0.660 nan 8.270 nan 0.000 0.433 262 S N -0.354 115.160 115.700 -0.311 0.000 2.399 262 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 262 S C 1.969 176.437 174.600 -0.221 0.000 1.022 262 S CA 0.900 58.890 58.200 -0.351 0.000 0.983 262 S CB -0.501 62.314 63.200 -0.642 0.000 0.803 262 S HN 0.426 nan 8.310 nan 0.000 0.480 263 A N 0.723 123.449 122.820 -0.157 0.000 2.264 263 A HA 0.357 4.677 4.320 -0.000 0.000 0.207 263 A C 1.832 179.412 177.584 -0.006 0.000 1.196 263 A CA 0.482 52.510 52.037 -0.015 0.000 0.778 263 A CB -0.733 18.375 19.000 0.179 0.000 0.779 263 A HN 0.602 nan 8.150 nan 0.000 0.483 264 L N -0.994 120.207 121.223 -0.037 0.000 2.513 264 L HA 0.206 4.546 4.340 -0.000 0.000 0.222 264 L C 2.024 178.891 176.870 -0.005 0.000 1.096 264 L CA 0.542 55.373 54.840 -0.015 0.000 0.857 264 L CB 0.082 42.129 42.059 -0.020 0.000 1.026 264 L HN 0.690 nan 8.230 nan 0.000 0.469 265 I N -4.231 116.322 120.570 -0.027 0.000 4.433 265 I HA 0.126 4.296 4.170 -0.000 0.000 0.322 265 I C 0.629 176.724 176.117 -0.036 0.000 1.284 265 I CA 0.106 61.394 61.300 -0.020 0.000 1.269 265 I CB 0.656 38.644 38.000 -0.021 0.000 1.219 265 I HN -0.108 nan 8.210 nan 0.000 0.436 266 L N 3.330 124.513 121.223 -0.067 0.000 2.959 266 L HA 0.461 4.801 4.340 -0.000 0.000 0.236 266 L C 0.174 177.020 176.870 -0.041 0.000 1.296 266 L CA -0.372 54.419 54.840 -0.080 0.000 1.047 266 L CB -0.013 41.954 42.059 -0.155 0.000 1.395 266 L HN 0.195 nan 8.230 nan 0.000 0.492 267 R N -0.109 120.399 120.500 0.013 0.000 2.861 267 R HA 0.186 4.526 4.340 -0.000 0.000 0.268 267 R C 0.968 177.345 176.300 0.128 0.000 1.027 267 R CA 0.712 56.857 56.100 0.074 0.000 1.163 267 R CB 0.476 30.820 30.300 0.072 0.000 1.060 267 R HN 0.437 nan 8.270 nan 0.000 0.483 268 G N -0.598 108.311 108.800 0.181 0.000 2.945 268 G HA2 0.291 4.251 3.960 -0.000 0.000 0.156 268 G HA3 0.291 4.251 3.960 -0.000 0.000 0.156 268 G C -1.058 173.916 174.900 0.125 0.000 1.375 268 G CA -0.498 44.718 45.100 0.193 0.000 1.039 268 G HN 0.570 nan 8.290 nan 0.000 0.586 269 S N -0.736 115.019 115.700 0.092 0.000 2.530 269 S HA 0.648 5.118 4.470 -0.000 0.000 0.322 269 S C -1.038 173.610 174.600 0.079 0.000 1.085 269 S CA -0.622 57.636 58.200 0.096 0.000 1.096 269 S CB 1.581 64.829 63.200 0.081 0.000 0.988 269 S HN 0.499 nan 8.310 nan 0.000 0.466 270 V N 2.540 122.536 119.914 0.136 0.000 2.531 270 V HA 0.736 4.856 4.120 -0.000 0.000 0.301 270 V C 0.528 176.717 176.094 0.159 0.000 1.034 270 V CA -0.884 61.471 62.300 0.093 0.000 0.865 270 V CB 1.464 33.320 31.823 0.055 0.000 0.995 270 V HN 1.165 nan 8.190 nan 0.000 0.424 271 A N 3.602 126.465 122.820 0.072 0.000 2.498 271 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 271 A C -0.390 177.195 177.584 0.002 0.000 1.068 271 A CA 0.281 52.385 52.037 0.111 0.000 0.766 271 A CB -0.243 18.791 19.000 0.058 0.000 1.003 271 A HN 0.948 nan 8.150 nan 0.000 0.497 272 H N 1.166 120.277 119.070 0.068 0.000 2.708 272 H HA 0.434 4.990 4.556 -0.000 0.000 0.320 272 H C -0.767 174.610 175.328 0.082 0.000 0.991 272 H CA -0.420 55.674 56.048 0.077 0.000 1.243 272 H CB 1.253 31.059 29.762 0.074 0.000 1.446 272 H HN 0.588 nan 8.280 nan 0.000 0.502 273 K N 2.376 122.869 120.400 0.155 0.000 2.483 273 K HA 0.361 4.681 4.320 -0.000 0.000 0.256 273 K C -0.548 176.142 176.600 0.150 0.000 0.961 273 K CA -0.672 55.705 56.287 0.151 0.000 0.873 273 K CB 2.012 34.595 32.500 0.139 0.000 1.107 273 K HN 0.413 nan 8.250 nan 0.000 0.432 274 S N 2.221 118.026 115.700 0.176 0.000 2.457 274 S HA 0.022 4.492 4.470 -0.000 0.000 0.294 274 S C -0.081 174.592 174.600 0.122 0.000 1.201 274 S CA -0.320 57.968 58.200 0.147 0.000 1.112 274 S CB -0.413 62.955 63.200 0.281 0.000 1.018 274 S HN 0.529 nan 8.310 nan 0.000 0.511 275 C N 6.109 125.417 119.300 0.013 0.000 2.301 275 C HA 0.400 4.860 4.460 -0.000 0.000 0.313 275 C C 0.710 175.465 174.990 -0.391 0.000 1.121 275 C CA -1.173 57.800 59.018 -0.075 0.000 1.507 275 C CB -1.464 26.122 27.740 -0.258 0.000 1.975 275 C HN 0.760 nan 8.230 nan 0.000 0.425 276 L N 3.288 124.230 121.223 -0.468 0.000 2.479 276 L HA 0.246 4.586 4.340 -0.000 0.000 0.270 276 L C -1.996 173.969 176.870 -1.509 0.000 1.236 276 L CA -1.214 53.043 54.840 -0.972 0.000 0.823 276 L CB -0.129 41.496 42.059 -0.723 0.000 1.098 276 L HN 0.227 nan 8.230 nan 0.000 0.500 277 P HA 0.025 nan 4.420 nan 0.000 0.272 277 P C 0.062 176.787 177.300 -0.958 0.000 1.230 277 P CA -0.000 62.356 63.100 -1.239 0.000 0.788 277 P CB 0.698 31.957 31.700 -0.735 0.000 0.949 278 A N 1.879 124.341 122.820 -0.596 0.000 1.869 278 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 278 A C 2.256 179.368 177.584 -0.788 0.000 1.203 278 A CA 2.635 54.339 52.037 -0.555 0.000 0.638 278 A CB -2.163 16.585 19.000 -0.419 0.000 0.831 278 A HN 0.790 nan 8.150 nan 0.000 0.450 279 C N -1.521 117.173 119.300 -1.011 0.000 2.403 279 C HA -0.022 4.438 4.460 -0.000 0.000 0.282 279 C C 2.355 177.120 174.990 -0.375 0.000 1.297 279 C CA 0.702 59.220 59.018 -0.834 0.000 1.785 279 C CB -1.954 25.520 27.740 -0.443 0.000 1.963 279 C HN 0.336 nan 8.230 nan 0.000 0.507 280 V N 0.645 120.301 119.914 -0.430 0.000 2.237 280 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 280 V C 2.517 178.563 176.094 -0.080 0.000 1.046 280 V CA 2.495 64.616 62.300 -0.297 0.000 1.007 280 V CB -0.994 30.549 31.823 -0.466 0.000 0.638 280 V HN 0.636 nan 8.190 nan 0.000 0.445 281 Y N 0.766 120.945 120.300 -0.201 0.000 2.014 281 Y HA -0.241 4.309 4.550 -0.000 0.000 0.270 281 Y C 2.748 178.631 175.900 -0.029 0.000 1.145 281 Y CA 0.878 58.877 58.100 -0.169 0.000 1.106 281 Y CB -1.217 37.087 38.460 -0.261 0.000 0.968 281 Y HN 0.347 nan 8.280 nan 0.000 0.484 282 G N -0.711 108.189 108.800 0.168 0.000 2.596 282 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.223 282 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.223 282 G C 1.804 176.813 174.900 0.182 0.000 1.120 282 G CA 1.577 46.800 45.100 0.205 0.000 0.752 282 G HN 0.414 nan 8.290 nan 0.000 0.596 283 S N 0.230 116.003 115.700 0.122 0.000 2.414 283 S HA 0.232 4.702 4.470 -0.000 0.000 0.227 283 S C 2.710 177.377 174.600 0.112 0.000 1.022 283 S CA 1.307 59.570 58.200 0.105 0.000 0.958 283 S CB -0.357 62.874 63.200 0.051 0.000 0.797 283 S HN 0.603 nan 8.310 nan 0.000 0.493 284 A N 0.834 123.743 122.820 0.149 0.000 1.898 284 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 284 A C 2.259 179.984 177.584 0.236 0.000 1.181 284 A CA 1.637 53.776 52.037 0.171 0.000 0.620 284 A CB -0.941 18.218 19.000 0.264 0.000 0.819 284 A HN 0.431 nan 8.150 nan 0.000 0.442 285 V N -0.278 119.824 119.914 0.314 0.000 2.427 285 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 285 V C 2.958 179.144 176.094 0.154 0.000 1.051 285 V CA 1.861 64.319 62.300 0.263 0.000 1.048 285 V CB -0.978 30.988 31.823 0.237 0.000 0.666 285 V HN 0.603 nan 8.190 nan 0.000 0.456 286 A N -0.852 122.050 122.820 0.136 0.000 2.016 286 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 286 A C 2.485 180.116 177.584 0.078 0.000 1.162 286 A CA 1.620 53.715 52.037 0.097 0.000 0.662 286 A CB -0.514 18.544 19.000 0.097 0.000 0.812 286 A HN 0.484 nan 8.150 nan 0.000 0.450 287 S N -1.454 114.297 115.700 0.085 0.000 2.447 287 S HA 0.215 4.685 4.470 -0.000 0.000 0.233 287 S C 1.453 176.087 174.600 0.058 0.000 1.006 287 S CA 1.878 60.117 58.200 0.064 0.000 0.957 287 S CB -0.222 63.013 63.200 0.057 0.000 0.773 287 S HN 1.743 nan 8.310 nan 0.000 0.507 288 G N -0.909 107.931 108.800 0.066 0.000 2.205 288 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.180 288 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.180 288 G C -0.073 174.835 174.900 0.013 0.000 1.004 288 G CA -0.006 45.114 45.100 0.035 0.000 0.670 288 G HN 0.536 nan 8.290 nan 0.000 0.496 289 Y N 2.743 122.962 120.300 -0.135 0.000 2.544 289 Y HA 0.428 4.978 4.550 -0.000 0.000 0.330 289 Y C 0.274 175.988 175.900 -0.310 0.000 1.136 289 Y CA 0.050 57.977 58.100 -0.289 0.000 1.417 289 Y CB 0.796 38.962 38.460 -0.491 0.000 1.229 289 Y HN 0.144 nan 8.280 nan 0.000 0.532 290 D N 6.102 126.100 120.400 -0.670 0.000 2.396 290 D HA 0.030 4.670 4.640 -0.000 0.000 0.225 290 D C 0.167 176.134 176.300 -0.555 0.000 1.121 290 D CA -0.072 53.682 54.000 -0.410 0.000 0.853 290 D CB 0.253 40.881 40.800 -0.288 0.000 1.043 290 D HN 0.605 nan 8.370 nan 0.000 0.500 291 F N 2.136 121.979 119.950 -0.178 0.000 2.163 291 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 291 F C 2.440 178.192 175.800 -0.079 0.000 1.094 291 F CA 0.742 58.696 58.000 -0.077 0.000 1.290 291 F CB 0.122 39.072 39.000 -0.083 0.000 1.017 291 F HN 0.450 nan 8.300 nan 0.000 0.483 292 E N 0.688 120.949 120.200 0.101 0.000 2.028 292 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 292 E C 2.287 178.882 176.600 -0.009 0.000 0.988 292 E CA 1.182 57.605 56.400 0.038 0.000 0.799 292 E CB -0.049 29.653 29.700 0.005 0.000 0.755 292 E HN 0.309 nan 8.360 nan 0.000 0.447 293 R N -0.005 120.460 120.500 -0.059 0.000 2.152 293 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 293 R C 1.996 178.238 176.300 -0.096 0.000 1.117 293 R CA 1.332 57.384 56.100 -0.081 0.000 0.981 293 R CB -0.062 30.173 30.300 -0.107 0.000 0.870 293 R HN 0.110 nan 8.270 nan 0.000 0.451 294 E N -0.373 119.744 120.200 -0.139 0.000 2.340 294 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 294 E C 0.231 176.838 176.600 0.012 0.000 0.996 294 E CA 0.636 56.960 56.400 -0.126 0.000 0.869 294 E CB 0.575 30.076 29.700 -0.331 0.000 0.835 294 E HN 0.360 nan 8.360 nan 0.000 0.493 295 G N -0.147 108.697 108.800 0.073 0.000 2.755 295 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 295 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 295 G C -1.059 174.012 174.900 0.284 0.000 1.427 295 G CA -0.084 45.097 45.100 0.135 0.000 0.873 295 G HN 0.144 nan 8.290 nan 0.000 0.580 296 Y N 0.372 120.721 120.300 0.081 0.000 2.571 296 Y HA 0.725 5.275 4.550 -0.000 0.000 0.341 296 Y C -0.172 175.747 175.900 0.031 0.000 1.076 296 Y CA -0.364 57.793 58.100 0.095 0.000 1.029 296 Y CB 2.297 40.824 38.460 0.112 0.000 1.308 296 Y HN 1.351 nan 8.280 nan 0.000 0.461 297 S N 3.745 119.033 115.700 -0.686 0.000 2.541 297 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 297 S C -0.530 173.765 174.600 -0.508 0.000 1.112 297 S CA -0.550 57.403 58.200 -0.412 0.000 0.925 297 S CB 1.185 64.247 63.200 -0.230 0.000 1.067 297 S HN 0.660 nan 8.310 nan 0.000 0.479 298 L N 4.591 125.708 121.223 -0.176 0.000 2.375 298 L HA 0.281 4.621 4.340 -0.000 0.000 0.215 298 L C 1.748 178.646 176.870 0.046 0.000 1.108 298 L CA 1.101 55.929 54.840 -0.019 0.000 0.830 298 L CB -0.053 42.065 42.059 0.098 0.000 0.959 298 L HN 0.650 nan 8.230 nan 0.000 0.457 299 V N -1.515 118.417 119.914 0.029 0.000 3.565 299 V HA 0.307 4.427 4.120 -0.000 0.000 0.260 299 V C 1.435 177.602 176.094 0.121 0.000 1.231 299 V CA 0.570 62.921 62.300 0.086 0.000 1.100 299 V CB -0.095 31.768 31.823 0.066 0.000 0.807 299 V HN 0.366 nan 8.190 nan 0.000 0.454 300 G N -0.494 108.333 108.800 0.044 0.000 2.588 300 G HA2 0.270 4.230 3.960 -0.000 0.000 0.278 300 G HA3 0.270 4.230 3.960 -0.000 0.000 0.278 300 G C 0.931 175.829 174.900 -0.004 0.000 1.307 300 G CA -0.060 45.073 45.100 0.054 0.000 1.016 300 G HN 0.208 nan 8.290 nan 0.000 0.503 301 I N -0.833 119.445 120.570 -0.487 0.000 2.454 301 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 301 I C 2.007 177.913 176.117 -0.351 0.000 1.156 301 I CA 1.734 62.439 61.300 -0.992 0.000 1.433 301 I CB -0.200 36.717 38.000 -1.804 0.000 1.082 301 I HN 0.582 nan 8.210 nan 0.000 0.432 302 D N 1.824 122.056 120.400 -0.281 0.000 2.192 302 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 302 D C -0.754 175.570 176.300 0.039 0.000 1.007 302 D CA 2.482 56.383 54.000 -0.165 0.000 0.859 302 D CB -1.344 39.212 40.800 -0.406 0.000 0.936 302 D HN 0.413 nan 8.370 nan 0.000 0.447 303 P HA -0.136 nan 4.420 nan 0.000 0.217 303 P C 1.238 178.656 177.300 0.198 0.000 1.151 303 P CA 1.057 64.301 63.100 0.240 0.000 0.828 303 P CB -0.096 31.735 31.700 0.219 0.000 0.788 304 F N 1.683 121.681 119.950 0.080 0.000 2.126 304 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 304 F C 2.563 178.382 175.800 0.032 0.000 1.096 304 F CA 1.973 60.030 58.000 0.096 0.000 1.255 304 F CB -0.657 38.379 39.000 0.060 0.000 0.997 304 F HN -0.062 nan 8.300 nan 0.000 0.479 305 R N -0.464 120.107 120.500 0.117 0.000 2.297 305 R HA 0.057 4.397 4.340 -0.000 0.000 0.197 305 R C 1.645 177.950 176.300 0.009 0.000 0.943 305 R CA 0.611 56.730 56.100 0.031 0.000 1.038 305 R CB -0.693 29.566 30.300 -0.069 0.000 0.957 305 R HN 0.265 nan 8.270 nan 0.000 0.484 306 L N 0.742 121.990 121.223 0.041 0.000 2.072 306 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 306 L C 1.753 178.619 176.870 -0.006 0.000 1.079 306 L CA 1.519 56.368 54.840 0.015 0.000 0.752 306 L CB -0.253 41.885 42.059 0.132 0.000 0.906 306 L HN 0.269 nan 8.230 nan 0.000 0.436 307 L N -1.094 120.130 121.223 0.001 0.000 2.291 307 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 307 L C 2.431 179.289 176.870 -0.020 0.000 1.120 307 L CA 0.598 55.414 54.840 -0.040 0.000 0.799 307 L CB -0.413 41.605 42.059 -0.068 0.000 0.925 307 L HN 0.312 nan 8.230 nan 0.000 0.446 308 Q N 0.363 120.170 119.800 0.013 0.000 2.291 308 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 308 Q C 1.427 177.417 176.000 -0.016 0.000 0.976 308 Q CA 1.469 57.281 55.803 0.015 0.000 0.875 308 Q CB -0.034 28.727 28.738 0.038 0.000 0.927 308 Q HN 0.566 nan 8.270 nan 0.000 0.450 309 N N -1.190 117.491 118.700 -0.032 0.000 2.220 309 N HA 0.055 4.795 4.740 -0.000 0.000 0.195 309 N C -0.381 175.099 175.510 -0.049 0.000 1.123 309 N CA 0.162 53.187 53.050 -0.042 0.000 0.874 309 N CB 0.656 39.107 38.487 -0.060 0.000 0.995 309 N HN 0.069 nan 8.380 nan 0.000 0.498 310 S N -0.018 115.645 115.700 -0.062 0.000 2.693 310 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 310 S C -0.282 174.250 174.600 -0.112 0.000 1.192 310 S CA -0.580 57.572 58.200 -0.081 0.000 0.994 310 S CB 2.004 65.142 63.200 -0.102 0.000 1.012 310 S HN -0.006 nan 8.310 nan 0.000 0.550 311 Q N 0.836 120.551 119.800 -0.142 0.000 2.650 311 Q HA 0.473 4.813 4.340 -0.000 0.000 0.239 311 Q C -1.938 173.842 176.000 -0.366 0.000 0.893 311 Q CA -0.323 55.326 55.803 -0.257 0.000 0.755 311 Q CB 1.153 29.774 28.738 -0.196 0.000 1.349 311 Q HN 0.690 nan 8.270 nan 0.000 0.461 312 V N 4.137 123.813 119.914 -0.397 0.000 2.472 312 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 312 V C -0.529 175.282 176.094 -0.472 0.000 1.037 312 V CA -0.646 61.459 62.300 -0.325 0.000 0.908 312 V CB 0.776 32.468 31.823 -0.218 0.000 0.985 312 V HN 0.592 nan 8.190 nan 0.000 0.454 313 Y N 1.737 121.942 120.300 -0.158 0.000 2.453 313 Y HA 0.695 5.244 4.550 -0.000 0.000 0.326 313 Y C 0.614 176.467 175.900 -0.078 0.000 1.186 313 Y CA -0.405 57.616 58.100 -0.131 0.000 1.200 313 Y CB 1.978 40.266 38.460 -0.287 0.000 1.247 313 Y HN 0.634 nan 8.280 nan 0.000 0.482 314 S N 1.341 117.094 115.700 0.090 0.000 2.549 314 S HA 0.609 5.079 4.470 -0.000 0.000 0.280 314 S C -1.527 173.001 174.600 -0.121 0.000 1.109 314 S CA -0.788 57.397 58.200 -0.025 0.000 0.905 314 S CB 0.638 63.818 63.200 -0.034 0.000 1.081 314 S HN 0.607 nan 8.310 nan 0.000 0.477 315 L N 4.062 125.130 121.223 -0.259 0.000 2.313 315 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 315 L C -0.015 176.716 176.870 -0.232 0.000 1.092 315 L CA -0.205 54.406 54.840 -0.381 0.000 0.831 315 L CB 0.687 42.417 42.059 -0.549 0.000 1.159 315 L HN 0.598 nan 8.230 nan 0.000 0.442 316 I N 4.800 125.260 120.570 -0.182 0.000 2.441 316 I HA 0.376 4.545 4.170 -0.000 0.000 0.295 316 I C -0.119 175.936 176.117 -0.103 0.000 0.994 316 I CA -0.634 60.601 61.300 -0.107 0.000 1.144 316 I CB 0.922 38.889 38.000 -0.056 0.000 1.314 316 I HN 0.650 nan 8.210 nan 0.000 0.445 317 R N 6.721 127.176 120.500 -0.075 0.000 2.312 317 R HA 0.558 4.898 4.340 -0.000 0.000 0.311 317 R C -2.809 173.471 176.300 -0.034 0.000 1.004 317 R CA -1.904 54.162 56.100 -0.056 0.000 0.902 317 R CB 0.377 30.650 30.300 -0.046 0.000 1.073 317 R HN 0.284 nan 8.270 nan 0.000 0.457 318 P HA -0.173 nan 4.420 nan 0.000 0.264 318 P C -0.630 176.660 177.300 -0.017 0.000 1.156 318 P CA 0.981 64.073 63.100 -0.013 0.000 0.756 318 P CB 0.142 31.839 31.700 -0.005 0.000 0.764 319 N N -1.515 117.174 118.700 -0.018 0.000 2.882 319 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 319 N C -0.264 175.223 175.510 -0.038 0.000 1.079 319 N CA 0.657 53.692 53.050 -0.025 0.000 0.800 319 N CB -1.258 37.217 38.487 -0.020 0.000 1.124 319 N HN 0.540 nan 8.380 nan 0.000 0.557 320 E N 0.472 120.650 120.200 -0.037 0.000 2.212 320 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 320 E C -0.993 175.581 176.600 -0.044 0.000 0.902 320 E CA -0.737 55.636 56.400 -0.044 0.000 0.779 320 E CB 1.068 30.749 29.700 -0.031 0.000 1.172 320 E HN 0.237 nan 8.360 nan 0.000 0.409 321 N N 4.083 122.742 118.700 -0.068 0.000 2.408 321 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 321 N C -1.976 173.571 175.510 0.062 0.000 1.064 321 N CA -1.704 51.329 53.050 -0.029 0.000 0.952 321 N CB 1.053 39.441 38.487 -0.165 0.000 1.093 321 N HN 0.251 nan 8.380 nan 0.000 0.490 322 P HA -0.192 nan 4.420 nan 0.000 0.214 322 P C 0.841 178.180 177.300 0.065 0.000 1.163 322 P CA 1.327 64.457 63.100 0.049 0.000 0.889 322 P CB 0.178 31.901 31.700 0.039 0.000 0.790 323 A N -1.238 121.634 122.820 0.088 0.000 2.024 323 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 323 A C 1.864 179.470 177.584 0.036 0.000 1.164 323 A CA 1.899 53.966 52.037 0.050 0.000 0.643 323 A CB -1.650 17.381 19.000 0.052 0.000 0.806 323 A HN 0.267 nan 8.150 nan 0.000 0.451 324 H N -1.421 117.645 119.070 -0.007 0.000 2.448 324 H HA 0.071 4.627 4.556 -0.000 0.000 0.292 324 H C 2.030 177.367 175.328 0.014 0.000 1.035 324 H CA 1.487 57.540 56.048 0.008 0.000 1.349 324 H CB 0.062 29.832 29.762 0.013 0.000 1.425 324 H HN 0.382 nan 8.280 nan 0.000 0.539 325 K N 0.568 121.040 120.400 0.119 0.000 2.026 325 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 325 K C 2.218 178.844 176.600 0.043 0.000 1.048 325 K CA 1.529 57.852 56.287 0.061 0.000 0.929 325 K CB -0.309 32.209 32.500 0.029 0.000 0.713 325 K HN 0.095 nan 8.250 nan 0.000 0.439 326 S N 0.803 116.518 115.700 0.026 0.000 2.359 326 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 326 S C 1.882 176.507 174.600 0.041 0.000 1.038 326 S CA 1.738 59.944 58.200 0.011 0.000 1.051 326 S CB -0.540 62.645 63.200 -0.026 0.000 0.944 326 S HN 0.544 nan 8.310 nan 0.000 0.433 327 Q N 0.349 120.150 119.800 0.002 0.000 2.173 327 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 327 Q C 2.131 178.200 176.000 0.115 0.000 0.989 327 Q CA 1.631 57.439 55.803 0.009 0.000 0.872 327 Q CB -0.253 28.435 28.738 -0.084 0.000 0.909 327 Q HN 0.479 nan 8.270 nan 0.000 0.420 328 L N -0.229 121.047 121.223 0.087 0.000 2.007 328 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 328 L C 2.270 179.180 176.870 0.066 0.000 1.073 328 L CA 1.425 56.311 54.840 0.076 0.000 0.744 328 L CB -0.750 41.347 42.059 0.064 0.000 0.898 328 L HN 0.108 nan 8.230 nan 0.000 0.435 329 V N -0.641 119.317 119.914 0.073 0.000 2.250 329 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 329 V C 2.207 178.322 176.094 0.035 0.000 1.060 329 V CA 2.480 64.827 62.300 0.078 0.000 1.030 329 V CB -1.311 30.542 31.823 0.051 0.000 0.643 329 V HN 0.797 nan 8.190 nan 0.000 0.445 330 W N 0.462 121.690 121.300 -0.121 0.000 2.289 330 W HA -0.348 4.312 4.660 -0.000 0.000 0.331 330 W C 2.609 179.037 176.519 -0.151 0.000 1.283 330 W CA 2.804 60.052 57.345 -0.160 0.000 1.252 330 W CB -0.391 29.002 29.460 -0.111 0.000 1.153 330 W HN 0.189 nan 8.180 nan 0.000 0.467 331 M N 0.034 119.691 119.600 0.096 0.000 2.267 331 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 331 M C 2.138 178.280 176.300 -0.264 0.000 1.063 331 M CA 1.862 57.060 55.300 -0.171 0.000 1.090 331 M CB -0.856 31.649 32.600 -0.158 0.000 1.392 331 M HN 0.227 nan 8.290 nan 0.000 0.422 332 A N -0.767 121.964 122.820 -0.148 0.000 1.970 332 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 332 A C 2.192 179.750 177.584 -0.044 0.000 1.170 332 A CA 0.870 52.892 52.037 -0.024 0.000 0.645 332 A CB -0.947 18.140 19.000 0.145 0.000 0.816 332 A HN 0.586 nan 8.150 nan 0.000 0.447 333 C N -0.681 118.430 119.300 -0.316 0.000 2.419 333 C HA -0.051 4.409 4.460 -0.000 0.000 0.283 333 C C 1.525 176.061 174.990 -0.758 0.000 1.373 333 C CA 0.814 59.453 59.018 -0.633 0.000 1.781 333 C CB -1.267 25.929 27.740 -0.906 0.000 1.886 333 C HN 0.638 nan 8.230 nan 0.000 0.520 334 H N -1.069 117.756 119.070 -0.409 0.000 2.567 334 H HA 0.178 4.734 4.556 -0.000 0.000 0.267 334 H C 0.987 176.233 175.328 -0.137 0.000 1.148 334 H CA 0.384 56.245 56.048 -0.312 0.000 1.031 334 H CB -0.114 29.345 29.762 -0.506 0.000 1.691 334 H HN 0.314 nan 8.280 nan 0.000 0.588 335 S N 1.027 116.715 115.700 -0.020 0.000 3.477 335 S HA -0.225 4.245 4.470 -0.000 0.000 0.371 335 S C 0.377 175.018 174.600 0.069 0.000 0.965 335 S CA 0.424 58.644 58.200 0.034 0.000 1.239 335 S CB -1.448 61.802 63.200 0.082 0.000 0.918 335 S HN 0.649 nan 8.310 nan 0.000 0.498 336 A N 0.512 123.291 122.820 -0.069 0.000 3.218 336 A HA 0.800 5.120 4.320 -0.000 0.000 0.321 336 A C 0.956 178.404 177.584 -0.227 0.000 1.012 336 A CA 0.424 52.424 52.037 -0.062 0.000 0.948 336 A CB 0.050 18.983 19.000 -0.112 0.000 1.050 336 A HN 1.259 nan 8.150 nan 0.000 0.492 337 A N -0.199 122.430 122.820 -0.319 0.000 1.944 337 A HA 0.440 4.760 4.320 -0.000 0.000 0.207 337 A C 0.659 177.844 177.584 -0.665 0.000 1.265 337 A CA 0.546 52.146 52.037 -0.728 0.000 0.712 337 A CB -0.183 18.287 19.000 -0.882 0.000 0.915 337 A HN 0.578 nan 8.150 nan 0.000 0.470 338 F N 1.222 121.191 119.950 0.032 0.000 2.798 338 F HA 0.398 4.925 4.527 -0.000 0.000 0.291 338 F C 0.474 176.347 175.800 0.120 0.000 1.174 338 F CA -0.384 57.681 58.000 0.108 0.000 1.392 338 F CB -0.088 39.006 39.000 0.157 0.000 0.966 338 F HN 0.118 nan 8.300 nan 0.000 0.509 339 E N 1.163 121.447 120.200 0.140 0.000 2.266 339 E HA 0.047 4.397 4.350 -0.000 0.000 0.277 339 E C -0.327 176.345 176.600 0.120 0.000 1.018 339 E CA -0.593 55.889 56.400 0.137 0.000 0.840 339 E CB 0.589 30.346 29.700 0.094 0.000 1.082 339 E HN 0.028 nan 8.360 nan 0.000 0.395 340 D N 4.798 125.272 120.400 0.124 0.000 2.518 340 D HA -0.105 4.535 4.640 -0.000 0.000 0.270 340 D C 1.060 177.384 176.300 0.040 0.000 1.338 340 D CA 0.395 54.439 54.000 0.074 0.000 0.983 340 D CB 0.274 41.092 40.800 0.031 0.000 1.126 340 D HN 0.619 nan 8.370 nan 0.000 0.543 341 L N 3.713 124.962 121.223 0.043 0.000 2.171 341 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 341 L C 2.586 179.456 176.870 0.000 0.000 1.084 341 L CA 1.438 56.300 54.840 0.037 0.000 0.771 341 L CB -0.331 41.758 42.059 0.050 0.000 0.890 341 L HN 0.402 nan 8.230 nan 0.000 0.437 342 R N -0.364 120.069 120.500 -0.111 0.000 2.061 342 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 342 R C 2.330 178.644 176.300 0.025 0.000 1.140 342 R CA 1.704 57.665 56.100 -0.233 0.000 0.940 342 R CB -0.693 29.127 30.300 -0.800 0.000 0.839 342 R HN 0.416 nan 8.270 nan 0.000 0.429 343 V N -1.198 118.764 119.914 0.081 0.000 2.407 343 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 343 V C 1.947 178.259 176.094 0.363 0.000 1.055 343 V CA 2.060 64.576 62.300 0.360 0.000 1.049 343 V CB -0.526 31.464 31.823 0.278 0.000 0.662 343 V HN 0.127 nan 8.190 nan 0.000 0.455 344 S N 1.873 117.732 115.700 0.264 0.000 2.399 344 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 344 S C 2.133 176.860 174.600 0.211 0.000 1.022 344 S CA 1.786 60.189 58.200 0.337 0.000 0.983 344 S CB -0.515 62.878 63.200 0.322 0.000 0.803 344 S HN 0.960 nan 8.310 nan 0.000 0.480 345 S N 0.810 116.599 115.700 0.149 0.000 2.436 345 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 345 S C 1.525 176.197 174.600 0.121 0.000 1.014 345 S CA 0.208 58.438 58.200 0.051 0.000 0.950 345 S CB -0.551 62.683 63.200 0.056 0.000 0.784 345 S HN 0.468 nan 8.310 nan 0.000 0.504 346 F N 2.410 122.435 119.950 0.126 0.000 2.259 346 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 346 F C 1.695 177.605 175.800 0.184 0.000 1.088 346 F CA 0.497 58.602 58.000 0.175 0.000 1.358 346 F CB -0.226 38.943 39.000 0.280 0.000 1.040 346 F HN 0.125 nan 8.300 nan 0.000 0.505 347 I N -0.431 120.223 120.570 0.141 0.000 2.480 347 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 347 I C 2.323 178.443 176.117 0.005 0.000 1.124 347 I CA 0.695 62.072 61.300 0.128 0.000 1.444 347 I CB -0.379 37.841 38.000 0.366 0.000 1.098 347 I HN -0.026 nan 8.210 nan 0.000 0.428 348 R N 1.821 122.253 120.500 -0.113 0.000 2.189 348 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 348 R C 1.560 177.655 176.300 -0.342 0.000 1.092 348 R CA 1.285 57.129 56.100 -0.427 0.000 0.989 348 R CB -0.538 29.255 30.300 -0.845 0.000 0.876 348 R HN 0.384 nan 8.270 nan 0.000 0.457 349 G N -0.806 107.812 108.800 -0.305 0.000 2.168 349 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 349 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 349 G C 0.001 174.771 174.900 -0.216 0.000 0.977 349 G CA 0.949 45.863 45.100 -0.310 0.000 0.659 349 G HN 0.724 nan 8.290 nan 0.000 0.533 350 T N -2.393 112.032 114.554 -0.215 0.000 2.923 350 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 350 T C -0.170 174.437 174.700 -0.156 0.000 1.183 350 T CA -0.343 61.653 62.100 -0.173 0.000 1.020 350 T CB 1.807 70.556 68.868 -0.198 0.000 1.165 350 T HN 0.860 nan 8.240 nan 0.000 0.482 351 K N 1.391 121.729 120.400 -0.104 0.000 2.473 351 K HA 0.192 4.512 4.320 -0.000 0.000 0.277 351 K C -0.582 175.947 176.600 -0.118 0.000 1.052 351 K CA -0.416 55.824 56.287 -0.078 0.000 1.114 351 K CB -0.149 32.318 32.500 -0.055 0.000 0.869 351 K HN 0.379 nan 8.250 nan 0.000 0.481 352 V N 5.366 125.230 119.914 -0.084 0.000 2.284 352 V HA 0.019 4.139 4.120 -0.000 0.000 0.260 352 V C 0.300 176.395 176.094 0.002 0.000 1.084 352 V CA -0.859 61.397 62.300 -0.072 0.000 0.894 352 V CB 0.837 32.633 31.823 -0.046 0.000 1.119 352 V HN 0.583 nan 8.190 nan 0.000 0.484 353 V N 8.408 128.302 119.914 -0.033 0.000 2.788 353 V HA 0.034 4.154 4.120 -0.000 0.000 0.307 353 V C -1.484 174.687 176.094 0.130 0.000 1.069 353 V CA -0.513 61.799 62.300 0.020 0.000 1.173 353 V CB 0.773 32.573 31.823 -0.038 0.000 0.925 353 V HN 0.670 nan 8.190 nan 0.000 0.492 354 P HA 0.115 nan 4.420 nan 0.000 0.280 354 P C -0.296 176.849 177.300 -0.260 0.000 1.278 354 P CA -0.509 62.584 63.100 -0.012 0.000 0.787 354 P CB 0.357 32.043 31.700 -0.023 0.000 1.163 355 R N -0.236 119.842 120.500 -0.703 0.000 4.071 355 R HA 0.479 4.819 4.340 -0.000 0.000 0.220 355 R C 0.623 176.826 176.300 -0.162 0.000 1.614 355 R CA 0.438 56.171 56.100 -0.611 0.000 1.505 355 R CB -1.375 28.379 30.300 -0.910 0.000 1.384 355 R HN 0.687 nan 8.270 nan 0.000 0.758 356 G N 0.991 109.750 108.800 -0.067 0.000 4.309 356 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.201 356 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.201 356 G C 0.200 175.109 174.900 0.014 0.000 1.024 356 G CA -0.458 44.635 45.100 -0.011 0.000 1.007 356 G HN 0.245 nan 8.290 nan 0.000 0.348 357 K N 0.700 121.117 120.400 0.028 0.000 2.525 357 K HA 0.254 4.574 4.320 -0.000 0.000 0.192 357 K C 0.656 177.334 176.600 0.130 0.000 1.029 357 K CA -0.114 56.212 56.287 0.064 0.000 1.029 357 K CB 0.262 32.804 32.500 0.070 0.000 0.814 357 K HN 0.268 nan 8.250 nan 0.000 0.503 358 L N 0.799 122.099 121.223 0.129 0.000 2.472 358 L HA 0.008 4.348 4.340 -0.000 0.000 0.260 358 L C 0.382 177.310 176.870 0.096 0.000 1.209 358 L CA 0.658 55.660 54.840 0.269 0.000 0.817 358 L CB 1.011 43.177 42.059 0.178 0.000 1.106 358 L HN -0.120 nan 8.230 nan 0.000 0.479 359 S N 0.916 116.620 115.700 0.006 0.000 2.384 359 S HA 0.432 4.902 4.470 -0.000 0.000 0.227 359 S C -0.639 173.930 174.600 -0.051 0.000 1.257 359 S CA -0.371 57.716 58.200 -0.189 0.000 1.249 359 S CB 0.013 62.897 63.200 -0.527 0.000 1.018 359 S HN 0.751 nan 8.310 nan 0.000 0.478 360 T N 0.776 115.340 114.554 0.017 0.000 2.932 360 T HA 0.344 4.694 4.350 -0.000 0.000 0.318 360 T C 0.406 175.125 174.700 0.032 0.000 1.265 360 T CA -0.860 61.254 62.100 0.024 0.000 1.036 360 T CB 1.787 70.681 68.868 0.043 0.000 1.209 360 T HN 0.150 nan 8.240 nan 0.000 0.484 361 R N 0.705 121.223 120.500 0.031 0.000 2.362 361 R HA 0.547 4.887 4.340 -0.000 0.000 0.227 361 R C 0.938 177.289 176.300 0.085 0.000 0.905 361 R CA -0.235 55.902 56.100 0.062 0.000 1.067 361 R CB 0.763 31.095 30.300 0.054 0.000 1.078 361 R HN 0.839 nan 8.270 nan 0.000 0.516 362 G N -0.932 107.881 108.800 0.021 0.000 2.356 362 G HA2 0.039 3.999 3.960 -0.000 0.000 0.300 362 G HA3 0.039 3.999 3.960 -0.000 0.000 0.300 362 G C -0.174 174.702 174.900 -0.041 0.000 1.331 362 G CA -0.684 44.404 45.100 -0.021 0.000 0.905 362 G HN -0.155 nan 8.290 nan 0.000 0.587 363 V N -0.649 119.228 119.914 -0.062 0.000 2.806 363 V HA 0.251 4.371 4.120 -0.000 0.000 0.239 363 V C 1.234 177.292 176.094 -0.060 0.000 1.113 363 V CA 1.084 63.347 62.300 -0.061 0.000 1.137 363 V CB -0.628 31.152 31.823 -0.072 0.000 0.865 363 V HN 0.632 nan 8.190 nan 0.000 0.482 364 Q N 1.117 120.894 119.800 -0.039 0.000 2.332 364 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 364 Q C -0.772 175.221 176.000 -0.012 0.000 0.979 364 Q CA -0.185 55.606 55.803 -0.021 0.000 0.885 364 Q CB 1.044 29.787 28.738 0.009 0.000 1.218 364 Q HN 0.267 nan 8.270 nan 0.000 0.405 365 I N 2.835 123.384 120.570 -0.035 0.000 2.436 365 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 365 I C 0.729 176.896 176.117 0.083 0.000 1.083 365 I CA -0.015 61.285 61.300 -0.000 0.000 1.372 365 I CB -0.514 37.453 38.000 -0.055 0.000 1.408 365 I HN 0.650 nan 8.210 nan 0.000 0.516 366 A N 5.420 128.275 122.820 0.059 0.000 2.521 366 A HA 0.131 4.451 4.320 -0.000 0.000 0.237 366 A C 1.511 179.139 177.584 0.074 0.000 1.087 366 A CA 0.205 52.278 52.037 0.059 0.000 0.777 366 A CB 0.116 19.139 19.000 0.039 0.000 1.035 366 A HN 0.797 nan 8.150 nan 0.000 0.510 367 S N 1.215 116.950 115.700 0.058 0.000 2.356 367 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 367 S C 1.783 176.412 174.600 0.048 0.000 1.032 367 S CA 1.521 59.754 58.200 0.054 0.000 1.005 367 S CB -0.535 62.686 63.200 0.035 0.000 0.867 367 S HN 0.836 nan 8.310 nan 0.000 0.449 368 N N 1.959 120.681 118.700 0.036 0.000 2.149 368 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 368 N C 0.422 175.955 175.510 0.037 0.000 1.019 368 N CA 0.724 53.793 53.050 0.031 0.000 0.857 368 N CB -0.585 37.915 38.487 0.022 0.000 0.997 368 N HN 0.619 nan 8.380 nan 0.000 0.426 369 E N 1.897 122.123 120.200 0.043 0.000 2.437 369 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 369 E C 0.293 176.925 176.600 0.054 0.000 1.030 369 E CA 0.005 56.430 56.400 0.042 0.000 0.934 369 E CB 0.246 29.968 29.700 0.036 0.000 0.943 369 E HN 0.405 nan 8.360 nan 0.000 0.444 370 N N 2.266 120.993 118.700 0.046 0.000 2.472 370 N HA 0.136 4.876 4.740 -0.000 0.000 0.289 370 N C 0.158 175.707 175.510 0.066 0.000 1.156 370 N CA -0.629 52.455 53.050 0.055 0.000 0.940 370 N CB 1.146 39.659 38.487 0.043 0.000 1.200 370 N HN 0.338 nan 8.380 nan 0.000 0.511 371 M N 0.024 119.676 119.600 0.087 0.000 2.495 371 M HA 0.064 4.544 4.480 -0.000 0.000 0.237 371 M C 0.954 177.314 176.300 0.101 0.000 1.131 371 M CA 0.540 55.908 55.300 0.113 0.000 1.032 371 M CB -0.859 31.837 32.600 0.160 0.000 1.513 371 M HN 0.657 nan 8.290 nan 0.000 0.488 372 E N 0.620 120.863 120.200 0.072 0.000 2.400 372 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 372 E C 0.057 176.688 176.600 0.051 0.000 1.012 372 E CA 0.748 57.187 56.400 0.065 0.000 0.875 372 E CB 0.325 30.055 29.700 0.051 0.000 0.859 372 E HN 0.137 nan 8.360 nan 0.000 0.498 373 T N 1.110 115.687 114.554 0.038 0.000 3.315 373 T HA 0.417 4.767 4.350 -0.000 0.000 0.275 373 T C -0.506 174.199 174.700 0.008 0.000 1.598 373 T CA -0.319 61.794 62.100 0.022 0.000 1.368 373 T CB -0.196 68.681 68.868 0.015 0.000 1.079 373 T HN -0.039 nan 8.240 nan 0.000 0.703 374 M N 1.867 121.473 119.600 0.011 0.000 2.371 374 M HA 0.520 5.000 4.480 -0.000 0.000 0.287 374 M C -1.647 174.615 176.300 -0.062 0.000 1.149 374 M CA -0.683 54.592 55.300 -0.042 0.000 0.929 374 M CB 1.980 34.554 32.600 -0.043 0.000 1.683 374 M HN 0.154 nan 8.290 nan 0.000 0.470 375 E N 0.576 120.688 120.200 -0.147 0.000 2.446 375 E HA 0.817 5.167 4.350 -0.000 0.000 0.276 375 E C -1.480 174.962 176.600 -0.264 0.000 0.969 375 E CA -0.895 55.426 56.400 -0.131 0.000 0.800 375 E CB 2.381 32.066 29.700 -0.024 0.000 1.341 375 E HN 0.707 nan 8.360 nan 0.000 0.460 376 S N -0.138 115.484 115.700 -0.130 0.000 2.513 376 S HA 0.757 5.227 4.470 -0.000 0.000 0.299 376 S C -0.514 174.154 174.600 0.113 0.000 1.087 376 S CA -0.725 57.427 58.200 -0.080 0.000 1.012 376 S CB 1.559 64.760 63.200 0.002 0.000 1.044 376 S HN 0.494 nan 8.310 nan 0.000 0.485 377 S N 1.015 116.788 115.700 0.122 0.000 2.709 377 S HA 0.747 5.217 4.470 -0.000 0.000 0.302 377 S C -0.633 174.099 174.600 0.220 0.000 1.127 377 S CA -0.881 57.412 58.200 0.156 0.000 0.905 377 S CB 1.075 64.318 63.200 0.072 0.000 1.151 377 S HN 0.706 nan 8.310 nan 0.000 0.510 378 T N 2.154 116.800 114.554 0.155 0.000 2.733 378 T HA 0.410 4.760 4.350 -0.000 0.000 0.294 378 T C 0.092 174.750 174.700 -0.070 0.000 0.956 378 T CA -0.428 61.687 62.100 0.024 0.000 0.987 378 T CB -0.111 68.780 68.868 0.039 0.000 0.920 378 T HN 0.426 nan 8.240 nan 0.000 0.470 379 L N 2.994 124.128 121.223 -0.149 0.000 2.461 379 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 379 L C 0.803 177.599 176.870 -0.123 0.000 1.197 379 L CA -0.120 54.650 54.840 -0.116 0.000 0.836 379 L CB 0.376 42.360 42.059 -0.126 0.000 1.105 379 L HN 0.586 nan 8.230 nan 0.000 0.477 380 E N 2.502 122.654 120.200 -0.080 0.000 2.489 380 E HA 0.259 4.609 4.350 -0.000 0.000 0.232 380 E C -0.318 176.251 176.600 -0.051 0.000 0.990 380 E CA -0.062 56.291 56.400 -0.079 0.000 0.768 380 E CB 0.394 30.043 29.700 -0.086 0.000 1.270 380 E HN 0.478 nan 8.360 nan 0.000 0.423 381 L N 3.010 124.223 121.223 -0.017 0.000 2.688 381 L HA 0.372 4.712 4.340 -0.000 0.000 0.234 381 L C 1.072 178.041 176.870 0.164 0.000 1.192 381 L CA -0.199 54.705 54.840 0.106 0.000 0.984 381 L CB -0.200 41.860 42.059 0.001 0.000 1.232 381 L HN 0.250 nan 8.230 nan 0.000 0.465 382 R N 0.472 121.005 120.500 0.055 0.000 2.745 382 R HA 0.464 4.804 4.340 -0.000 0.000 0.251 382 R C 0.113 176.474 176.300 0.102 0.000 1.257 382 R CA 0.195 56.337 56.100 0.070 0.000 1.102 382 R CB 0.616 30.915 30.300 -0.002 0.000 1.151 382 R HN 0.227 nan 8.270 nan 0.000 0.571 383 S N -1.855 113.904 115.700 0.099 0.000 2.608 383 S HA 0.166 4.636 4.470 -0.000 0.000 0.285 383 S C -0.034 174.569 174.600 0.004 0.000 1.108 383 S CA -1.012 57.229 58.200 0.069 0.000 0.858 383 S CB 1.454 64.895 63.200 0.402 0.000 1.077 383 S HN 0.700 nan 8.310 nan 0.000 0.450 384 R N 0.031 120.399 120.500 -0.220 0.000 2.120 384 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 384 R C -0.296 175.773 176.300 -0.385 0.000 1.123 384 R CA 1.554 57.385 56.100 -0.449 0.000 0.975 384 R CB -0.059 29.742 30.300 -0.832 0.000 0.866 384 R HN 0.752 nan 8.270 nan 0.000 0.446 385 Y N -2.246 118.067 120.300 0.022 0.000 2.876 385 Y HA 0.355 4.905 4.550 -0.000 0.000 0.317 385 Y C -0.404 175.568 175.900 0.119 0.000 1.369 385 Y CA -1.627 56.492 58.100 0.031 0.000 1.101 385 Y CB 1.224 39.582 38.460 -0.169 0.000 1.346 385 Y HN 0.002 nan 8.280 nan 0.000 0.505 386 W N 0.249 121.496 121.300 -0.088 0.000 3.062 386 W HA 0.886 5.546 4.660 -0.000 0.000 0.336 386 W C -2.124 174.053 176.519 -0.571 0.000 1.224 386 W CA -1.514 55.316 57.345 -0.859 0.000 1.159 386 W CB 1.205 30.144 29.460 -0.868 0.000 1.454 386 W HN 0.767 nan 8.180 nan 0.000 0.569 387 A N 1.840 124.195 122.820 -0.775 0.000 2.608 387 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 387 A C -1.605 175.808 177.584 -0.286 0.000 1.066 387 A CA -1.037 50.655 52.037 -0.575 0.000 0.676 387 A CB 1.218 20.015 19.000 -0.338 0.000 1.277 387 A HN 0.600 nan 8.150 nan 0.000 0.413 388 I N 1.708 122.133 120.570 -0.242 0.000 2.396 388 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 388 I C 0.747 176.822 176.117 -0.069 0.000 1.056 388 I CA -0.379 60.887 61.300 -0.058 0.000 1.365 388 I CB 0.811 38.779 38.000 -0.055 0.000 1.407 388 I HN 0.653 nan 8.210 nan 0.000 0.509 389 R N 3.748 124.260 120.500 0.019 0.000 2.738 389 R HA 0.345 4.685 4.340 -0.000 0.000 0.268 389 R C -0.155 176.118 176.300 -0.046 0.000 1.062 389 R CA 0.329 56.430 56.100 0.002 0.000 1.158 389 R CB 0.532 30.899 30.300 0.113 0.000 1.046 389 R HN 0.638 nan 8.270 nan 0.000 0.493 390 T N 0.053 114.543 114.554 -0.107 0.000 2.864 390 T HA 0.432 4.782 4.350 -0.000 0.000 0.289 390 T C 0.123 174.859 174.700 0.060 0.000 1.082 390 T CA -1.105 60.948 62.100 -0.078 0.000 1.009 390 T CB 1.735 70.487 68.868 -0.194 0.000 1.234 390 T HN 0.748 nan 8.240 nan 0.000 0.526 391 R N -0.797 119.764 120.500 0.102 0.000 2.572 391 R HA 0.516 4.856 4.340 -0.000 0.000 0.370 391 R C 0.324 176.715 176.300 0.151 0.000 1.005 391 R CA -0.478 55.725 56.100 0.173 0.000 1.146 391 R CB 0.408 30.785 30.300 0.128 0.000 1.390 391 R HN 0.398 nan 8.270 nan 0.000 0.553 392 S N -0.891 114.898 115.700 0.149 0.000 2.664 392 S HA 0.668 5.138 4.470 -0.000 0.000 0.304 392 S C 0.290 175.033 174.600 0.238 0.000 1.099 392 S CA -0.364 57.944 58.200 0.181 0.000 1.003 392 S CB 1.771 65.091 63.200 0.199 0.000 1.092 392 S HN 0.366 nan 8.310 nan 0.000 0.525 393 G N 0.205 109.115 108.800 0.182 0.000 4.165 393 G HA2 0.582 4.542 3.960 -0.000 0.000 0.287 393 G HA3 0.582 4.542 3.960 -0.000 0.000 0.287 393 G C 0.381 175.299 174.900 0.029 0.000 1.019 393 G CA 0.200 45.390 45.100 0.149 0.000 0.806 393 G HN 1.375 nan 8.290 nan 0.000 0.447 394 G N -0.076 108.705 108.800 -0.031 0.000 2.369 394 G HA2 0.219 4.179 3.960 -0.000 0.000 0.307 394 G HA3 0.219 4.179 3.960 -0.000 0.000 0.307 394 G C -1.766 173.093 174.900 -0.068 0.000 1.327 394 G CA -0.580 44.434 45.100 -0.143 0.000 0.963 394 G HN 0.528 nan 8.290 nan 0.000 0.590 395 N N 0.082 118.735 118.700 -0.078 0.000 2.640 395 N HA 0.583 5.323 4.740 -0.000 0.000 0.262 395 N C -0.257 175.237 175.510 -0.027 0.000 1.174 395 N CA 0.196 53.227 53.050 -0.032 0.000 0.791 395 N CB 1.079 39.551 38.487 -0.024 0.000 1.279 395 N HN 1.005 nan 8.380 nan 0.000 0.535 403 S N 1.199 116.903 115.700 0.008 0.000 3.445 403 S HA 0.019 4.489 4.470 -0.000 0.000 0.319 403 S C 0.432 175.036 174.600 0.006 0.000 1.209 403 S CA 1.021 59.225 58.200 0.007 0.000 0.934 403 S CB -2.066 61.138 63.200 0.007 0.000 0.999 403 S HN 1.537 nan 8.310 nan 0.000 0.582 404 G N -0.480 108.324 108.800 0.007 0.000 3.108 404 G HA2 0.636 4.596 3.960 -0.000 0.000 0.268 404 G HA3 0.636 4.596 3.960 -0.000 0.000 0.268 404 G C -0.543 174.360 174.900 0.006 0.000 1.361 404 G CA -0.760 44.344 45.100 0.006 0.000 1.047 404 G HN 0.264 nan 8.290 nan 0.000 0.540 405 Q N -1.364 118.439 119.800 0.005 0.000 2.584 405 Q HA 0.260 4.600 4.340 -0.000 0.000 0.218 405 Q C 0.169 176.177 176.000 0.014 0.000 1.079 405 Q CA -0.154 55.654 55.803 0.007 0.000 1.008 405 Q CB 0.956 29.697 28.738 0.005 0.000 1.267 405 Q HN 0.322 nan 8.270 nan 0.000 0.586 406 I N -1.296 119.288 120.570 0.024 0.000 5.080 406 I HA 0.071 4.241 4.170 -0.000 0.000 0.356 406 I C 0.052 176.214 176.117 0.076 0.000 1.231 406 I CA 0.487 61.811 61.300 0.041 0.000 1.458 406 I CB 0.752 38.774 38.000 0.037 0.000 1.672 406 I HN 0.428 nan 8.210 nan 0.000 0.568 407 S N 0.345 116.084 115.700 0.065 0.000 2.618 407 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 407 S C -1.248 173.382 174.600 0.050 0.000 1.138 407 S CA -0.390 57.867 58.200 0.095 0.000 0.844 407 S CB 2.027 65.285 63.200 0.096 0.000 1.127 407 S HN 0.028 nan 8.310 nan 0.000 0.474 408 I N 2.790 123.391 120.570 0.052 0.000 2.354 408 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 408 I C -0.248 175.877 176.117 0.012 0.000 0.989 408 I CA -0.492 60.820 61.300 0.020 0.000 1.188 408 I CB 1.784 39.791 38.000 0.013 0.000 1.342 408 I HN 0.650 nan 8.210 nan 0.000 0.457 409 Q N 8.970 128.763 119.800 -0.012 0.000 2.295 409 Q HA 0.318 4.658 4.340 -0.000 0.000 0.259 409 Q C -2.307 173.658 176.000 -0.059 0.000 0.976 409 Q CA -1.327 54.457 55.803 -0.031 0.000 0.923 409 Q CB 0.789 29.501 28.738 -0.043 0.000 1.185 409 Q HN 0.235 nan 8.270 nan 0.000 0.410 410 P HA 0.192 nan 4.420 nan 0.000 0.286 410 P C -0.622 176.575 177.300 -0.171 0.000 1.269 410 P CA -0.336 62.715 63.100 -0.082 0.000 0.787 410 P CB 1.732 33.412 31.700 -0.033 0.000 0.920 411 T N 1.034 115.385 114.554 -0.338 0.000 2.990 411 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 411 T C 0.114 174.378 174.700 -0.727 0.000 1.041 411 T CA 0.649 62.379 62.100 -0.617 0.000 1.010 411 T CB -0.125 68.196 68.868 -0.912 0.000 1.003 411 T HN 0.261 nan 8.240 nan 0.000 0.499 412 F N 0.450 120.399 119.950 -0.001 0.000 2.631 412 F HA 0.623 5.150 4.527 -0.000 0.000 0.328 412 F C 0.366 176.165 175.800 -0.001 0.000 1.067 412 F CA -1.736 56.263 58.000 -0.002 0.000 0.969 412 F CB 1.320 40.318 39.000 -0.004 0.000 1.332 412 F HN -0.284 nan 8.300 nan 0.000 0.490 413 S N 1.592 117.419 115.700 0.212 0.000 2.592 413 S HA 0.725 5.195 4.470 -0.000 0.000 0.305 413 S C -1.094 173.561 174.600 0.093 0.000 1.118 413 S CA -0.200 58.066 58.200 0.110 0.000 1.075 413 S CB -0.556 62.690 63.200 0.076 0.000 1.107 413 S HN 0.456 nan 8.310 nan 0.000 0.503 414 V N 3.942 123.906 119.914 0.084 0.000 3.188 414 V HA 0.389 4.509 4.120 -0.000 0.000 0.305 414 V C -0.363 175.754 176.094 0.039 0.000 1.232 414 V CA -1.069 61.263 62.300 0.054 0.000 1.043 414 V CB 2.223 34.078 31.823 0.054 0.000 1.068 414 V HN 0.665 nan 8.190 nan 0.000 0.439 415 Q N 2.453 122.267 119.800 0.024 0.000 2.337 415 Q HA 0.238 4.578 4.340 -0.000 0.000 0.255 415 Q C -0.345 175.664 176.000 0.014 0.000 1.205 415 Q CA 0.213 56.025 55.803 0.016 0.000 0.902 415 Q CB 0.158 28.901 28.738 0.009 0.000 1.433 415 Q HN 0.598 nan 8.270 nan 0.000 0.471 416 R N 0.837 121.348 120.500 0.017 0.000 2.515 416 R HA 0.249 4.589 4.340 -0.000 0.000 0.291 416 R C -0.984 175.319 176.300 0.005 0.000 1.046 416 R CA -1.025 55.082 56.100 0.012 0.000 0.914 416 R CB 0.299 30.614 30.300 0.025 0.000 1.191 416 R HN 0.369 nan 8.270 nan 0.000 0.435 417 N N 3.905 122.598 118.700 -0.012 0.000 2.414 417 N HA -0.007 4.733 4.740 -0.000 0.000 0.268 417 N C -0.672 174.818 175.510 -0.033 0.000 1.286 417 N CA -0.173 52.859 53.050 -0.029 0.000 0.896 417 N CB 0.584 39.038 38.487 -0.055 0.000 1.093 417 N HN 0.610 nan 8.380 nan 0.000 0.480 418 L N 3.015 124.234 121.223 -0.008 0.000 2.283 418 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 418 L C -1.900 174.944 176.870 -0.043 0.000 1.073 418 L CA -2.037 52.812 54.840 0.014 0.000 0.822 418 L CB 0.527 42.636 42.059 0.082 0.000 1.186 418 L HN 0.459 nan 8.230 nan 0.000 0.436 419 P HA 0.198 nan 4.420 nan 0.000 0.271 419 P C -1.066 176.210 177.300 -0.040 0.000 1.220 419 P CA 0.077 63.078 63.100 -0.164 0.000 0.768 419 P CB 0.405 32.045 31.700 -0.099 0.000 0.848 420 F N -0.792 119.147 119.950 -0.019 0.000 2.628 420 F HA 0.414 4.941 4.527 -0.000 0.000 0.309 420 F C -0.764 175.024 175.800 -0.021 0.000 1.108 420 F CA -1.728 56.260 58.000 -0.019 0.000 0.971 420 F CB 0.869 39.858 39.000 -0.018 0.000 1.279 420 F HN 0.036 nan 8.300 nan 0.000 0.441 421 D N 2.930 123.452 120.400 0.203 0.000 2.455 421 D HA 0.159 4.799 4.640 -0.000 0.000 0.234 421 D C 1.509 177.928 176.300 0.200 0.000 1.224 421 D CA 0.184 54.256 54.000 0.120 0.000 0.999 421 D CB 0.539 41.373 40.800 0.056 0.000 1.072 421 D HN 0.722 nan 8.370 nan 0.000 0.514 422 R N 3.333 123.991 120.500 0.263 0.000 2.159 422 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 422 R C -0.978 175.388 176.300 0.110 0.000 1.136 422 R CA 1.894 58.149 56.100 0.258 0.000 0.951 422 R CB -0.805 29.618 30.300 0.205 0.000 0.876 422 R HN 0.397 nan 8.270 nan 0.000 0.440 423 P HA -0.139 nan 4.420 nan 0.000 0.201 423 P C 1.160 178.472 177.300 0.020 0.000 0.995 423 P CA 2.449 65.563 63.100 0.024 0.000 0.866 423 P CB -0.443 31.258 31.700 0.001 0.000 0.652 424 T N -1.775 112.787 114.554 0.013 0.000 2.771 424 T HA -0.292 4.058 4.350 -0.000 0.000 0.262 424 T C 1.681 176.387 174.700 0.008 0.000 1.027 424 T CA 2.025 64.129 62.100 0.008 0.000 1.159 424 T CB -1.802 67.072 68.868 0.009 0.000 0.844 424 T HN 0.014 nan 8.240 nan 0.000 0.478 425 I N 1.011 121.592 120.570 0.018 0.000 2.060 425 I HA -0.097 4.073 4.170 -0.000 0.000 0.233 425 I C 2.896 179.005 176.117 -0.014 0.000 1.054 425 I CA 1.814 63.114 61.300 -0.001 0.000 1.318 425 I CB -0.436 37.558 38.000 -0.011 0.000 1.054 425 I HN 0.175 nan 8.210 nan 0.000 0.395 426 M N 0.702 120.295 119.600 -0.013 0.000 2.632 426 M HA -0.039 4.441 4.480 -0.000 0.000 0.256 426 M C 1.673 177.967 176.300 -0.011 0.000 1.080 426 M CA 0.573 55.862 55.300 -0.018 0.000 1.084 426 M CB -0.369 32.222 32.600 -0.016 0.000 1.439 426 M HN 0.326 nan 8.290 nan 0.000 0.509 427 A N 0.720 123.537 122.820 -0.006 0.000 2.236 427 A HA 0.465 4.785 4.320 -0.000 0.000 0.214 427 A C 0.774 178.353 177.584 -0.008 0.000 1.287 427 A CA 0.592 52.625 52.037 -0.007 0.000 0.909 427 A CB -0.684 18.313 19.000 -0.005 0.000 0.839 427 A HN 0.424 nan 8.150 nan 0.000 0.486 439 D N 1.273 121.679 120.400 0.010 0.000 2.502 439 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 439 D C 1.095 177.409 176.300 0.023 0.000 1.092 439 D CA -0.555 53.452 54.000 0.012 0.000 0.839 439 D CB 0.891 41.691 40.800 0.001 0.000 1.264 439 D HN -0.187 nan 8.370 nan 0.000 0.511 440 M N 2.484 122.106 119.600 0.037 0.000 2.156 440 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 440 M C 1.820 178.192 176.300 0.119 0.000 1.067 440 M CA 1.189 56.530 55.300 0.068 0.000 1.131 440 M CB -0.625 32.024 32.600 0.081 0.000 1.368 440 M HN 0.452 nan 8.290 nan 0.000 0.416 441 R N -0.339 120.203 120.500 0.070 0.000 2.096 441 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 441 R C 2.255 178.578 176.300 0.038 0.000 1.139 441 R CA 2.036 58.133 56.100 -0.004 0.000 0.952 441 R CB -0.698 29.455 30.300 -0.245 0.000 0.854 441 R HN 0.387 nan 8.270 nan 0.000 0.436 442 T N 0.403 114.964 114.554 0.011 0.000 2.701 442 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 442 T C 1.647 176.372 174.700 0.042 0.000 1.040 442 T CA 1.462 63.571 62.100 0.015 0.000 1.147 442 T CB -0.213 68.654 68.868 -0.001 0.000 0.865 442 T HN 0.249 nan 8.240 nan 0.000 0.426 443 E N 1.444 121.668 120.200 0.040 0.000 2.085 443 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 443 E C 1.940 178.562 176.600 0.036 0.000 0.994 443 E CA 1.202 57.620 56.400 0.030 0.000 0.801 443 E CB -0.684 29.028 29.700 0.020 0.000 0.743 443 E HN 0.564 nan 8.360 nan 0.000 0.453 444 I N 0.337 120.951 120.570 0.073 0.000 2.361 444 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 444 I C 2.010 178.170 176.117 0.072 0.000 1.133 444 I CA 0.551 61.882 61.300 0.052 0.000 1.413 444 I CB -0.312 37.726 38.000 0.062 0.000 1.073 444 I HN 0.203 nan 8.210 nan 0.000 0.424 445 I N 0.694 121.340 120.570 0.125 0.000 2.252 445 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 445 I C 2.683 178.826 176.117 0.043 0.000 1.102 445 I CA 1.384 62.742 61.300 0.097 0.000 1.385 445 I CB -1.057 36.993 38.000 0.084 0.000 1.064 445 I HN 0.301 nan 8.210 nan 0.000 0.414 446 R N 1.236 121.754 120.500 0.030 0.000 2.080 446 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 446 R C 2.424 178.727 176.300 0.005 0.000 1.137 446 R CA 1.548 57.656 56.100 0.014 0.000 0.943 446 R CB -0.255 30.050 30.300 0.009 0.000 0.846 446 R HN 0.268 nan 8.270 nan 0.000 0.431 447 L N 0.031 121.252 121.223 -0.004 0.000 2.017 447 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 447 L C 2.731 179.589 176.870 -0.020 0.000 1.073 447 L CA 1.558 56.386 54.840 -0.018 0.000 0.745 447 L CB -0.429 41.607 42.059 -0.037 0.000 0.894 447 L HN 0.341 nan 8.230 nan 0.000 0.432 448 M N -0.552 119.037 119.600 -0.018 0.000 2.117 448 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 448 M C 2.216 178.516 176.300 0.000 0.000 1.065 448 M CA 1.586 56.877 55.300 -0.015 0.000 1.114 448 M CB -0.375 32.221 32.600 -0.006 0.000 1.361 448 M HN 0.163 nan 8.290 nan 0.000 0.408 449 E N 1.364 121.570 120.200 0.009 0.000 2.048 449 E HA -0.168 4.182 4.350 -0.000 0.000 0.202 449 E C 0.798 177.403 176.600 0.008 0.000 1.021 449 E CA 1.927 58.334 56.400 0.011 0.000 0.825 449 E CB -0.183 29.524 29.700 0.012 0.000 0.756 449 E HN 0.440 nan 8.360 nan 0.000 0.454 450 S N -0.371 115.331 115.700 0.005 0.000 4.087 450 S HA 0.641 5.111 4.470 -0.000 0.000 0.213 450 S C -0.333 174.268 174.600 0.002 0.000 1.415 450 S CA -0.145 58.059 58.200 0.006 0.000 0.893 450 S CB 0.278 63.480 63.200 0.004 0.000 1.529 450 S HN 0.460 nan 8.310 nan 0.000 0.457 451 A N 3.030 125.851 122.820 0.003 0.000 2.480 451 A HA 0.732 5.052 4.320 -0.000 0.000 0.289 451 A C -0.692 176.894 177.584 0.003 0.000 1.044 451 A CA -1.002 51.033 52.037 -0.003 0.000 0.761 451 A CB 1.212 20.204 19.000 -0.012 0.000 1.289 451 A HN 0.461 nan 8.150 nan 0.000 0.401 452 R N 2.562 123.064 120.500 0.003 0.000 2.686 452 R HA 0.482 4.822 4.340 -0.000 0.000 0.286 452 R C -2.541 173.759 176.300 -0.001 0.000 0.969 452 R CA -2.088 54.015 56.100 0.006 0.000 0.898 452 R CB 1.248 31.554 30.300 0.010 0.000 1.183 452 R HN 0.325 nan 8.270 nan 0.000 0.456 453 P HA -0.129 nan 4.420 nan 0.000 0.219 453 P C 0.354 177.647 177.300 -0.013 0.000 1.146 453 P CA 1.164 64.267 63.100 0.004 0.000 0.808 453 P CB 0.473 32.183 31.700 0.016 0.000 0.779 454 E N -0.535 119.654 120.200 -0.018 0.000 2.150 454 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 454 E C 0.257 176.831 176.600 -0.044 0.000 0.985 454 E CA 0.615 56.996 56.400 -0.031 0.000 0.814 454 E CB -1.258 28.421 29.700 -0.035 0.000 0.752 454 E HN 0.338 nan 8.360 nan 0.000 0.466 455 D N 0.461 120.836 120.400 -0.041 0.000 2.752 455 D HA -0.049 4.591 4.640 -0.000 0.000 0.225 455 D C -0.650 175.609 176.300 -0.068 0.000 1.104 455 D CA 0.342 54.309 54.000 -0.053 0.000 0.832 455 D CB 0.461 41.233 40.800 -0.046 0.000 1.161 455 D HN -0.162 nan 8.370 nan 0.000 0.505 456 V N 2.833 122.701 119.914 -0.078 0.000 2.498 456 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 456 V C 0.544 176.566 176.094 -0.121 0.000 1.048 456 V CA -0.331 61.922 62.300 -0.078 0.000 0.967 456 V CB 1.384 33.164 31.823 -0.072 0.000 0.988 456 V HN 0.491 nan 8.190 nan 0.000 0.473 457 S N 3.222 118.814 115.700 -0.179 0.000 2.704 457 S HA 0.762 5.232 4.470 -0.000 0.000 0.305 457 S C -0.243 174.191 174.600 -0.276 0.000 1.107 457 S CA -0.635 57.336 58.200 -0.382 0.000 0.993 457 S CB 0.946 63.705 63.200 -0.735 0.000 1.110 457 S HN 0.689 nan 8.310 nan 0.000 0.534 458 F N -1.024 118.914 119.950 -0.020 0.000 3.071 458 F HA -0.179 4.347 4.527 -0.000 0.000 0.295 458 F C 0.340 176.116 175.800 -0.041 0.000 0.919 458 F CA -0.301 57.682 58.000 -0.029 0.000 1.050 458 F CB -1.859 37.119 39.000 -0.036 0.000 1.040 458 F HN 0.450 nan 8.300 nan 0.000 0.692 459 Q N 0.733 120.572 119.800 0.065 0.000 2.283 459 Q HA 0.340 4.680 4.340 -0.000 0.000 0.301 459 Q C 1.258 177.278 176.000 0.033 0.000 1.063 459 Q CA 1.824 57.642 55.803 0.025 0.000 0.952 459 Q CB 0.689 29.425 28.738 -0.002 0.000 1.166 459 Q HN 0.612 nan 8.270 nan 0.000 0.381 460 G N 1.887 110.688 108.800 0.001 0.000 2.241 460 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 460 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 460 G C -0.023 174.856 174.900 -0.035 0.000 0.998 460 G CA 0.042 45.134 45.100 -0.013 0.000 0.621 460 G HN 0.463 nan 8.290 nan 0.000 0.519 461 R N 0.547 121.031 120.500 -0.027 0.000 2.536 461 R HA 0.707 5.047 4.340 -0.000 0.000 0.279 461 R C 0.786 176.968 176.300 -0.197 0.000 1.001 461 R CA 0.811 56.858 56.100 -0.089 0.000 1.027 461 R CB 1.587 31.852 30.300 -0.059 0.000 1.096 461 R HN 0.688 nan 8.270 nan 0.000 0.502 462 G N -0.373 108.194 108.800 -0.388 0.000 2.706 462 G HA2 0.456 4.416 3.960 -0.000 0.000 0.307 462 G HA3 0.456 4.416 3.960 -0.000 0.000 0.307 462 G C -1.531 172.854 174.900 -0.858 0.000 1.307 462 G CA -0.545 44.248 45.100 -0.513 0.000 0.790 462 G HN 0.376 nan 8.290 nan 0.000 0.503 463 V N 0.276 119.717 119.914 -0.788 0.000 2.617 463 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 463 V C -0.621 174.775 176.094 -1.163 0.000 1.048 463 V CA -0.239 61.563 62.300 -0.830 0.000 0.964 463 V CB 1.058 32.613 31.823 -0.446 0.000 1.004 463 V HN 0.485 nan 8.190 nan 0.000 0.466 464 F N 0.675 120.167 119.950 -0.763 0.000 2.572 464 F HA 0.551 5.078 4.527 -0.000 0.000 0.342 464 F C 0.621 176.303 175.800 -0.198 0.000 1.064 464 F CA -0.965 56.688 58.000 -0.579 0.000 1.008 464 F CB 0.957 39.450 39.000 -0.846 0.000 1.303 464 F HN 0.330 nan 8.300 nan 0.000 0.492 465 E N 0.876 121.272 120.200 0.327 0.000 2.283 465 E HA 0.247 4.597 4.350 -0.000 0.000 0.271 465 E C 0.597 177.513 176.600 0.527 0.000 1.031 465 E CA -0.195 56.437 56.400 0.386 0.000 0.868 465 E CB 1.589 31.435 29.700 0.243 0.000 1.094 465 E HN 0.584 nan 8.360 nan 0.000 0.401 466 L N 1.065 122.508 121.223 0.368 0.000 2.240 466 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 466 L C 2.395 179.307 176.870 0.069 0.000 1.106 466 L CA 0.858 55.801 54.840 0.171 0.000 0.793 466 L CB -0.343 41.790 42.059 0.124 0.000 0.927 466 L HN 0.470 nan 8.230 nan 0.000 0.446 467 S N -1.275 114.492 115.700 0.111 0.000 2.382 467 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 467 S C 1.360 176.005 174.600 0.076 0.000 1.027 467 S CA 0.948 59.191 58.200 0.071 0.000 0.991 467 S CB -0.471 62.773 63.200 0.074 0.000 0.823 467 S HN 0.328 nan 8.310 nan 0.000 0.469 468 D N 2.425 122.914 120.400 0.149 0.000 2.826 468 D HA 0.077 4.717 4.640 -0.000 0.000 0.229 468 D C 1.078 177.454 176.300 0.127 0.000 1.091 468 D CA -0.007 54.091 54.000 0.165 0.000 1.061 468 D CB -0.368 40.595 40.800 0.272 0.000 1.155 468 D HN 0.260 nan 8.370 nan 0.000 0.450 469 E N 0.534 120.739 120.200 0.008 0.000 2.196 469 E HA -0.246 4.104 4.350 -0.000 0.000 0.222 469 E C 0.314 176.869 176.600 -0.075 0.000 1.072 469 E CA 1.401 57.750 56.400 -0.085 0.000 0.902 469 E CB -0.071 29.593 29.700 -0.060 0.000 0.780 469 E HN 0.512 nan 8.360 nan 0.000 0.467 470 K N -0.289 120.099 120.400 -0.021 0.000 2.159 470 K HA 0.477 4.797 4.320 -0.000 0.000 0.266 470 K C -0.555 175.997 176.600 -0.081 0.000 0.975 470 K CA -0.243 56.021 56.287 -0.038 0.000 0.865 470 K CB 1.907 34.386 32.500 -0.035 0.000 1.087 470 K HN -0.017 nan 8.250 nan 0.000 0.446 471 A N 2.263 124.942 122.820 -0.236 0.000 2.655 471 A HA 0.049 4.369 4.320 -0.000 0.000 0.297 471 A C 0.757 178.157 177.584 -0.306 0.000 1.461 471 A CA 0.391 51.935 52.037 -0.823 0.000 1.146 471 A CB -0.399 17.882 19.000 -1.198 0.000 1.108 471 A HN 0.768 nan 8.150 nan 0.000 0.550 472 T N 0.055 114.592 114.554 -0.027 0.000 2.986 472 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 472 T C 0.240 175.028 174.700 0.145 0.000 0.964 472 T CA 0.749 62.890 62.100 0.069 0.000 0.895 472 T CB 0.048 68.933 68.868 0.029 0.000 1.163 472 T HN 0.428 nan 8.240 nan 0.000 0.517 473 S N 4.055 119.894 115.700 0.232 0.000 2.279 473 S HA 0.428 4.898 4.470 -0.000 0.000 0.176 473 S C -2.895 171.764 174.600 0.099 0.000 1.554 473 S CA -0.878 57.402 58.200 0.132 0.000 1.242 473 S CB 1.580 64.832 63.200 0.086 0.000 1.163 473 S HN 0.330 nan 8.310 nan 0.000 0.449 474 P HA 0.413 nan 4.420 nan 0.000 0.278 474 P C -0.837 176.214 177.300 -0.414 0.000 1.238 474 P CA -0.427 62.356 63.100 -0.528 0.000 0.794 474 P CB 0.967 32.385 31.700 -0.470 0.000 0.955 475 I N 2.437 122.681 120.570 -0.542 0.000 2.411 475 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 475 I C -0.094 175.833 176.117 -0.317 0.000 1.012 475 I CA -1.106 59.973 61.300 -0.367 0.000 1.119 475 I CB 2.035 39.772 38.000 -0.439 0.000 1.261 475 I HN -0.013 nan 8.210 nan 0.000 0.448 476 V N 8.317 128.075 119.914 -0.260 0.000 2.383 476 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 476 V C -1.701 174.171 176.094 -0.370 0.000 1.036 476 V CA -1.178 60.956 62.300 -0.276 0.000 0.889 476 V CB 1.197 32.887 31.823 -0.221 0.000 0.985 476 V HN 0.616 nan 8.190 nan 0.000 0.459 477 P HA 0.325 nan 4.420 nan 0.000 0.282 477 P C -0.709 176.011 177.300 -0.967 0.000 1.249 477 P CA -0.454 61.988 63.100 -1.097 0.000 0.806 477 P CB 1.656 32.009 31.700 -2.245 0.000 0.984 478 S N 2.199 117.398 115.700 -0.835 0.000 2.259 478 S HA 0.430 4.900 4.470 -0.000 0.000 0.181 478 S C -0.756 173.572 174.600 -0.453 0.000 1.589 478 S CA -0.758 57.119 58.200 -0.539 0.000 1.234 478 S CB -1.039 61.987 63.200 -0.290 0.000 1.119 478 S HN 0.193 nan 8.310 nan 0.000 0.458 479 F N 2.259 122.099 119.950 -0.184 0.000 2.502 479 F HA 0.246 4.773 4.527 -0.000 0.000 0.361 479 F C 0.734 176.478 175.800 -0.093 0.000 1.157 479 F CA -0.625 57.297 58.000 -0.130 0.000 1.096 479 F CB 0.039 38.966 39.000 -0.122 0.000 1.141 479 F HN 0.342 nan 8.300 nan 0.000 0.579 480 D N 3.093 123.526 120.400 0.055 0.000 2.587 480 D HA 0.197 4.837 4.640 -0.000 0.000 0.233 480 D C 0.533 176.853 176.300 0.033 0.000 1.213 480 D CA 0.251 54.268 54.000 0.027 0.000 0.827 480 D CB 0.146 40.940 40.800 -0.011 0.000 1.006 480 D HN 0.402 nan 8.370 nan 0.000 0.490 481 M N -0.954 118.683 119.600 0.062 0.000 2.623 481 M HA 0.295 4.775 4.480 -0.000 0.000 0.251 481 M C 0.845 177.157 176.300 0.019 0.000 1.009 481 M CA -0.949 54.377 55.300 0.042 0.000 1.155 481 M CB 0.622 33.259 32.600 0.061 0.000 1.428 481 M HN -0.184 nan 8.290 nan 0.000 0.640 482 S N 0.601 116.307 115.700 0.010 0.000 2.576 482 S HA -0.019 4.451 4.470 -0.000 0.000 0.272 482 S C 0.134 174.714 174.600 -0.034 0.000 1.352 482 S CA -0.285 57.910 58.200 -0.009 0.000 1.021 482 S CB -0.007 63.190 63.200 -0.006 0.000 0.887 482 S HN 0.697 nan 8.310 nan 0.000 0.542 483 N N 1.863 120.533 118.700 -0.050 0.000 3.103 483 N HA 0.012 4.752 4.740 -0.000 0.000 0.305 483 N C 0.966 176.431 175.510 -0.076 0.000 1.232 483 N CA -0.154 52.844 53.050 -0.087 0.000 1.190 483 N CB 0.020 38.456 38.487 -0.086 0.000 1.461 483 N HN 0.681 nan 8.380 nan 0.000 0.538 484 E N 1.900 122.059 120.200 -0.068 0.000 2.108 484 E HA -0.137 4.213 4.350 -0.000 0.000 0.203 484 E C 0.310 176.880 176.600 -0.049 0.000 1.022 484 E CA 1.867 58.241 56.400 -0.044 0.000 0.823 484 E CB -0.057 29.620 29.700 -0.038 0.000 0.744 484 E HN 0.693 nan 8.360 nan 0.000 0.456 485 G N -2.191 106.557 108.800 -0.087 0.000 2.163 485 G HA2 0.071 4.031 3.960 -0.000 0.000 0.191 485 G HA3 0.071 4.031 3.960 -0.000 0.000 0.191 485 G C -0.117 174.709 174.900 -0.123 0.000 1.517 485 G CA -0.065 44.980 45.100 -0.091 0.000 1.024 485 G HN 0.000 nan 8.290 nan 0.000 0.664 486 S N 0.945 116.487 115.700 -0.264 0.000 2.575 486 S HA 0.225 4.695 4.470 -0.000 0.000 0.215 486 S C 0.270 174.840 174.600 -0.049 0.000 0.966 486 S CA 0.230 58.284 58.200 -0.243 0.000 0.911 486 S CB -0.016 62.957 63.200 -0.379 0.000 0.780 486 S HN 0.540 nan 8.310 nan 0.000 0.514 487 Y N 0.380 120.714 120.300 0.058 0.000 2.345 487 Y HA 0.287 4.837 4.550 -0.000 0.000 0.331 487 Y C 0.618 176.576 175.900 0.097 0.000 0.959 487 Y CA -1.219 56.940 58.100 0.099 0.000 1.204 487 Y CB 0.691 39.213 38.460 0.102 0.000 1.135 487 Y HN 0.078 nan 8.280 nan 0.000 0.477 488 F N 3.083 123.066 119.950 0.055 0.000 2.234 488 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 488 F C -0.095 175.573 175.800 -0.220 0.000 1.087 488 F CA 0.904 58.779 58.000 -0.209 0.000 1.340 488 F CB 0.014 38.717 39.000 -0.496 0.000 1.031 488 F HN 0.246 nan 8.300 nan 0.000 0.500 489 F N 0.000 119.973 119.950 0.038 0.000 2.286 489 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 489 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 489 F CB 0.000 39.024 39.000 0.040 0.000 1.145 489 F HN 0.000 nan 8.300 nan 0.000 0.574