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 1m6v_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPXXX XAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.304 61.300 0.007 0.000 1.566 2 I CB 0.000 38.005 38.000 0.008 0.000 1.214 3 K N 3.932 124.337 120.400 0.009 0.000 2.414 3 K HA 0.579 4.899 4.320 0.001 0.000 0.251 3 K C -0.499 176.108 176.600 0.011 0.000 1.037 3 K CA -0.304 55.988 56.287 0.009 0.000 0.980 3 K CB 1.626 34.130 32.500 0.006 0.000 1.280 3 K HN 0.494 nan 8.250 nan 0.000 0.451 4 S N 1.318 117.028 115.700 0.016 0.000 2.617 4 S HA 0.682 5.153 4.470 0.001 0.000 0.269 4 S C -0.516 174.095 174.600 0.017 0.000 1.292 4 S CA -0.591 57.624 58.200 0.025 0.000 1.010 4 S CB 1.270 64.493 63.200 0.037 0.000 0.944 4 S HN 0.669 nan 8.310 nan 0.000 0.536 5 A N 1.319 124.151 122.820 0.019 0.000 2.594 5 A HA 0.795 5.115 4.320 0.001 0.000 0.295 5 A C -1.910 175.665 177.584 -0.016 0.000 1.071 5 A CA -0.509 51.528 52.037 -0.001 0.000 0.685 5 A CB 1.272 20.266 19.000 -0.010 0.000 1.285 5 A HN 0.600 nan 8.150 nan 0.000 0.405 6 L N 0.777 121.974 121.223 -0.042 0.000 2.466 6 L HA 0.860 5.200 4.340 0.001 0.000 0.258 6 L C -1.898 174.927 176.870 -0.076 0.000 0.973 6 L CA -0.601 54.180 54.840 -0.099 0.000 0.826 6 L CB 2.005 43.999 42.059 -0.109 0.000 1.372 6 L HN 0.876 nan 8.230 nan 0.000 0.409 7 L N 4.761 125.942 121.223 -0.071 0.000 2.381 7 L HA 0.888 5.228 4.340 0.001 0.000 0.274 7 L C -1.589 175.314 176.870 0.054 0.000 0.988 7 L CA -0.290 54.542 54.840 -0.013 0.000 0.824 7 L CB 1.984 44.026 42.059 -0.029 0.000 1.263 7 L HN 0.362 nan 8.230 nan 0.000 0.410 8 V N 5.629 125.562 119.914 0.032 0.000 2.638 8 V HA 0.477 4.597 4.120 0.001 0.000 0.306 8 V C -0.055 176.074 176.094 0.059 0.000 1.052 8 V CA -0.704 61.628 62.300 0.053 0.000 0.885 8 V CB 1.735 33.563 31.823 0.007 0.000 0.999 8 V HN 0.654 nan 8.190 nan 0.000 0.424 9 L N 2.314 123.596 121.223 0.099 0.000 2.399 9 L HA 0.431 4.772 4.340 0.001 0.000 0.266 9 L C 1.647 178.552 176.870 0.058 0.000 1.114 9 L CA -0.311 54.580 54.840 0.086 0.000 0.804 9 L CB 1.106 43.247 42.059 0.137 0.000 1.146 9 L HN 0.743 nan 8.230 nan 0.000 0.451 10 E N 1.005 121.239 120.200 0.055 0.000 2.136 10 E HA -0.284 4.067 4.350 0.001 0.000 0.202 10 E C 1.014 177.642 176.600 0.046 0.000 1.019 10 E CA 1.968 58.402 56.400 0.056 0.000 0.819 10 E CB 0.068 29.807 29.700 0.065 0.000 0.739 10 E HN 0.762 nan 8.360 nan 0.000 0.458 11 D N -1.298 119.130 120.400 0.046 0.000 2.363 11 D HA -0.028 4.612 4.640 0.001 0.000 0.226 11 D C 1.224 177.537 176.300 0.022 0.000 1.020 11 D CA 0.950 54.971 54.000 0.035 0.000 0.892 11 D CB 0.269 41.092 40.800 0.038 0.000 0.900 11 D HN 0.293 nan 8.370 nan 0.000 0.531 12 G N -0.472 108.342 108.800 0.023 0.000 2.195 12 G HA2 -0.264 3.696 3.960 0.001 0.000 0.246 12 G HA3 -0.264 3.696 3.960 0.001 0.000 0.246 12 G C 0.449 175.341 174.900 -0.015 0.000 0.984 12 G CA 0.274 45.378 45.100 0.007 0.000 0.633 12 G HN 0.467 nan 8.290 nan 0.000 0.525 13 T N 2.330 116.877 114.554 -0.011 0.000 2.902 13 T HA 0.449 4.800 4.350 0.001 0.000 0.301 13 T C 0.371 174.999 174.700 -0.120 0.000 1.012 13 T CA 0.495 62.537 62.100 -0.097 0.000 1.151 13 T CB 1.041 69.868 68.868 -0.069 0.000 0.946 13 T HN 0.500 nan 8.240 nan 0.000 0.542 14 Q N 1.728 121.358 119.800 -0.283 0.000 2.266 14 Q HA 0.623 4.963 4.340 0.001 0.000 0.261 14 Q C -1.219 174.470 176.000 -0.518 0.000 0.985 14 Q CA -0.644 55.009 55.803 -0.250 0.000 0.873 14 Q CB 1.868 30.552 28.738 -0.090 0.000 1.306 14 Q HN 0.595 nan 8.270 nan 0.000 0.447 15 F N 0.833 120.654 119.950 -0.216 0.000 2.617 15 F HA 0.287 4.814 4.527 0.001 0.000 0.325 15 F C -0.304 175.332 175.800 -0.273 0.000 1.179 15 F CA -0.792 57.131 58.000 -0.128 0.000 0.965 15 F CB 1.435 40.378 39.000 -0.095 0.000 1.232 15 F HN 0.423 nan 8.300 nan 0.000 0.461 16 H N 2.065 121.197 119.070 0.103 0.000 2.467 16 H HA 0.736 5.292 4.556 0.001 0.000 0.326 16 H C 0.178 175.534 175.328 0.047 0.000 1.094 16 H CA -0.328 55.753 56.048 0.054 0.000 1.253 16 H CB 1.927 31.696 29.762 0.012 0.000 1.439 16 H HN 0.893 nan 8.280 nan 0.000 0.479 17 G N 2.056 110.919 108.800 0.106 0.000 2.827 17 G HA2 0.321 4.281 3.960 0.001 0.000 0.202 17 G HA3 0.321 4.281 3.960 0.001 0.000 0.202 17 G C -1.055 173.866 174.900 0.034 0.000 1.185 17 G CA -0.800 44.336 45.100 0.059 0.000 0.920 17 G HN 0.558 nan 8.290 nan 0.000 0.550 18 R N -0.470 120.036 120.500 0.009 0.000 2.686 18 R HA 0.740 5.081 4.340 0.001 0.000 0.286 18 R C -0.557 175.738 176.300 -0.007 0.000 0.969 18 R CA -0.295 55.806 56.100 0.003 0.000 0.898 18 R CB 1.903 32.204 30.300 0.001 0.000 1.183 18 R HN 0.831 nan 8.270 nan 0.000 0.456 19 A N 4.110 126.928 122.820 -0.003 0.000 2.401 19 A HA 0.392 4.712 4.320 0.001 0.000 0.259 19 A C 0.766 178.347 177.584 -0.006 0.000 1.103 19 A CA -0.588 51.445 52.037 -0.007 0.000 0.789 19 A CB -0.147 18.852 19.000 -0.002 0.000 1.035 19 A HN 0.902 nan 8.150 nan 0.000 0.491 20 I N -0.497 120.068 120.570 -0.009 0.000 4.541 20 I HA 0.461 4.632 4.170 0.001 0.000 0.337 20 I C 0.600 176.721 176.117 0.005 0.000 1.338 20 I CA 0.115 61.412 61.300 -0.004 0.000 1.244 20 I CB 0.236 38.227 38.000 -0.016 0.000 1.417 20 I HN 0.577 nan 8.210 nan 0.000 0.501 21 G N 1.249 110.051 108.800 0.003 0.000 3.252 21 G HA2 0.770 4.731 3.960 0.001 0.000 0.181 21 G HA3 0.770 4.731 3.960 0.001 0.000 0.181 21 G C -0.514 174.390 174.900 0.006 0.000 1.187 21 G CA -0.219 44.888 45.100 0.011 0.000 0.886 21 G HN 0.295 nan 8.290 nan 0.000 0.615 22 A N -0.857 121.965 122.820 0.004 0.000 2.386 22 A HA 0.568 4.888 4.320 0.001 0.000 0.246 22 A C 0.606 178.189 177.584 -0.003 0.000 1.089 22 A CA 0.253 52.290 52.037 -0.001 0.000 0.790 22 A CB -0.216 18.781 19.000 -0.004 0.000 1.042 22 A HN 0.549 nan 8.150 nan 0.000 0.497 23 T N 0.527 115.079 114.554 -0.003 0.000 2.897 23 T HA 0.590 4.940 4.350 0.001 0.000 0.294 23 T C 0.692 175.390 174.700 -0.003 0.000 1.004 23 T CA 0.937 63.036 62.100 -0.002 0.000 1.106 23 T CB 0.894 69.761 68.868 -0.001 0.000 0.949 23 T HN 1.878 nan 8.240 nan 0.000 0.520 24 G N 1.705 110.503 108.800 -0.003 0.000 2.278 24 G HA2 0.339 4.300 3.960 0.001 0.000 0.265 24 G HA3 0.339 4.300 3.960 0.001 0.000 0.265 24 G C -0.761 174.136 174.900 -0.006 0.000 1.329 24 G CA -0.210 44.889 45.100 -0.003 0.000 1.017 24 G HN 1.179 nan 8.290 nan 0.000 0.472 25 S N -0.910 114.787 115.700 -0.006 0.000 2.599 25 S HA 1.006 5.477 4.470 0.001 0.000 0.287 25 S C -0.348 174.243 174.600 -0.015 0.000 1.105 25 S CA 0.573 58.767 58.200 -0.010 0.000 0.899 25 S CB 1.946 65.144 63.200 -0.004 0.000 1.100 25 S HN 2.537 nan 8.310 nan 0.000 0.482 26 A N 1.337 124.139 122.820 -0.030 0.000 2.455 26 A HA 0.779 5.100 4.320 0.001 0.000 0.300 26 A C -1.224 176.310 177.584 -0.084 0.000 1.040 26 A CA -0.726 51.283 52.037 -0.045 0.000 0.697 26 A CB 1.554 20.527 19.000 -0.044 0.000 1.265 26 A HN 1.348 nan 8.150 nan 0.000 0.407 27 V N 0.546 120.390 119.914 -0.116 0.000 2.789 27 V HA 0.989 5.110 4.120 0.001 0.000 0.311 27 V C 0.477 176.253 176.094 -0.530 0.000 1.073 27 V CA 0.170 62.322 62.300 -0.248 0.000 0.921 27 V CB 1.430 33.173 31.823 -0.133 0.000 1.009 27 V HN 2.032 nan 8.190 nan 0.000 0.426 28 G N 2.148 110.420 108.800 -0.879 0.000 2.315 28 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 28 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 28 G C -1.588 172.852 174.900 -0.767 0.000 1.300 28 G CA -0.694 43.687 45.100 -1.199 0.000 0.843 28 G HN 0.837 nan 8.290 nan 0.000 0.527 29 E N -0.322 119.650 120.200 -0.379 0.000 2.316 29 E HA 0.453 4.804 4.350 0.001 0.000 0.275 29 E C -0.199 176.350 176.600 -0.084 0.000 1.029 29 E CA -0.490 55.860 56.400 -0.083 0.000 0.871 29 E CB 1.149 30.906 29.700 0.096 0.000 1.022 29 E HN 0.297 nan 8.360 nan 0.000 0.418 30 V N 6.064 125.939 119.914 -0.066 0.000 2.461 30 V HA 0.254 4.374 4.120 0.001 0.000 0.275 30 V C 0.162 176.229 176.094 -0.044 0.000 1.047 30 V CA -0.315 61.948 62.300 -0.062 0.000 0.955 30 V CB 0.718 32.503 31.823 -0.063 0.000 0.988 30 V HN 0.557 nan 8.190 nan 0.000 0.471 31 V N 3.172 123.038 119.914 -0.080 0.000 3.040 31 V HA 0.831 4.951 4.120 0.001 0.000 0.312 31 V C -0.845 175.211 176.094 -0.063 0.000 1.115 31 V CA -1.059 61.148 62.300 -0.154 0.000 0.998 31 V CB 2.058 33.617 31.823 -0.440 0.000 1.042 31 V HN 0.701 nan 8.190 nan 0.000 0.433 32 F N 0.906 120.786 119.950 -0.116 0.000 2.522 32 F HA 0.809 5.337 4.527 0.001 0.000 0.324 32 F C -0.664 175.141 175.800 0.008 0.000 1.077 32 F CA -0.921 57.031 58.000 -0.082 0.000 0.944 32 F CB 1.739 40.676 39.000 -0.104 0.000 1.175 32 F HN 0.686 nan 8.300 nan 0.000 0.468 33 N N 1.202 120.040 118.700 0.229 0.000 2.296 33 N HA 0.220 4.960 4.740 0.001 0.000 0.294 33 N C 0.028 175.694 175.510 0.260 0.000 1.033 33 N CA -0.137 53.038 53.050 0.209 0.000 0.839 33 N CB 2.278 40.839 38.487 0.124 0.000 1.395 33 N HN 0.917 nan 8.380 nan 0.000 0.479 34 T N -1.169 113.550 114.554 0.274 0.000 3.144 34 T HA 0.162 4.513 4.350 0.001 0.000 0.249 34 T C 0.245 175.052 174.700 0.179 0.000 1.089 34 T CA -0.207 62.036 62.100 0.238 0.000 0.989 34 T CB -0.289 68.731 68.868 0.254 0.000 0.992 34 T HN 0.275 nan 8.240 nan 0.000 0.540 35 S N 2.038 117.832 115.700 0.158 0.000 2.525 35 S HA 0.258 4.728 4.470 0.001 0.000 0.285 35 S C 1.088 175.757 174.600 0.115 0.000 1.283 35 S CA -0.331 57.939 58.200 0.117 0.000 1.072 35 S CB 0.502 63.758 63.200 0.093 0.000 0.867 35 S HN 0.408 nan 8.310 nan 0.000 0.492 36 M N 2.026 121.651 119.600 0.041 0.000 2.492 36 M HA -0.007 4.474 4.480 0.001 0.000 0.262 36 M C 0.851 177.107 176.300 -0.074 0.000 1.090 36 M CA 0.547 55.790 55.300 -0.094 0.000 1.110 36 M CB -0.193 32.233 32.600 -0.289 0.000 1.407 36 M HN 0.778 nan 8.290 nan 0.000 0.470 37 T N -4.227 110.329 114.554 0.003 0.000 2.841 37 T HA 0.668 5.018 4.350 0.001 0.000 0.296 37 T C 0.556 175.253 174.700 -0.005 0.000 1.166 37 T CA -0.156 61.951 62.100 0.013 0.000 1.007 37 T CB 1.918 70.760 68.868 -0.043 0.000 1.253 37 T HN 0.257 nan 8.240 nan 0.000 0.511 38 G N 0.415 109.142 108.800 -0.122 0.000 2.132 38 G HA2 -0.301 3.660 3.960 0.001 0.000 0.228 38 G HA3 -0.301 3.660 3.960 0.001 0.000 0.228 38 G C 0.411 175.207 174.900 -0.174 0.000 1.000 38 G CA 0.754 45.745 45.100 -0.181 0.000 0.693 38 G HN 1.347 nan 8.290 nan 0.000 0.515 39 Y N -1.354 118.912 120.300 -0.057 0.000 2.181 39 Y HA -0.078 4.472 4.550 0.001 0.000 0.288 39 Y C 2.554 178.398 175.900 -0.093 0.000 1.146 39 Y CA 1.922 59.981 58.100 -0.069 0.000 1.164 39 Y CB -0.738 37.694 38.460 -0.047 0.000 0.982 39 Y HN 0.422 nan 8.280 nan 0.000 0.515 40 Q N 0.807 120.315 119.800 -0.487 0.000 2.045 40 Q HA -0.277 4.063 4.340 0.001 0.000 0.206 40 Q C 1.932 177.846 176.000 -0.144 0.000 0.991 40 Q CA 2.532 58.167 55.803 -0.280 0.000 0.851 40 Q CB -0.109 28.362 28.738 -0.445 0.000 0.911 40 Q HN 0.664 nan 8.270 nan 0.000 0.418 41 E N 0.332 120.429 120.200 -0.172 0.000 2.118 41 E HA -0.186 4.164 4.350 0.001 0.000 0.195 41 E C 1.842 178.436 176.600 -0.009 0.000 0.992 41 E CA 1.405 57.762 56.400 -0.072 0.000 0.804 41 E CB -0.135 29.517 29.700 -0.081 0.000 0.741 41 E HN 0.449 nan 8.360 nan 0.000 0.458 42 I N 0.181 120.719 120.570 -0.054 0.000 2.286 42 I HA -0.231 3.939 4.170 0.001 0.000 0.245 42 I C 2.025 178.042 176.117 -0.165 0.000 1.104 42 I CA 0.768 61.998 61.300 -0.116 0.000 1.397 42 I CB -0.073 37.802 38.000 -0.209 0.000 1.072 42 I HN 0.117 nan 8.210 nan 0.000 0.417 43 L N 0.219 121.391 121.223 -0.084 0.000 2.042 43 L HA -0.207 4.133 4.340 0.001 0.000 0.210 43 L C 2.407 179.333 176.870 0.094 0.000 1.076 43 L CA 1.985 56.813 54.840 -0.020 0.000 0.749 43 L CB -0.892 41.198 42.059 0.051 0.000 0.893 43 L HN 0.419 nan 8.230 nan 0.000 0.432 44 T N -4.538 110.087 114.554 0.119 0.000 3.169 44 T HA 0.000 4.351 4.350 0.001 0.000 0.250 44 T C 0.427 175.290 174.700 0.272 0.000 1.111 44 T CA -0.369 61.853 62.100 0.203 0.000 1.010 44 T CB -0.310 68.644 68.868 0.144 0.000 0.984 44 T HN 0.023 nan 8.240 nan 0.000 0.537 45 D N 2.340 122.899 120.400 0.265 0.000 2.316 45 D HA 0.259 4.900 4.640 0.001 0.000 0.245 45 D C -1.695 174.731 176.300 0.211 0.000 1.171 45 D CA -2.684 51.477 54.000 0.267 0.000 0.856 45 D CB 1.827 42.870 40.800 0.405 0.000 1.090 45 D HN -0.042 nan 8.370 nan 0.000 0.476 46 P HA -0.114 nan 4.420 nan 0.000 0.220 46 P C 0.997 178.255 177.300 -0.071 0.000 1.144 46 P CA 0.873 63.711 63.100 -0.437 0.000 0.800 46 P CB 0.182 31.597 31.700 -0.475 0.000 0.772 47 S N -2.239 113.465 115.700 0.007 0.000 2.493 47 S HA -0.153 4.317 4.470 0.001 0.000 0.243 47 S C 1.044 175.473 174.600 -0.285 0.000 0.991 47 S CA 1.045 59.191 58.200 -0.091 0.000 0.957 47 S CB -1.011 62.150 63.200 -0.066 0.000 0.756 47 S HN 0.307 nan 8.310 nan 0.000 0.521 48 Y N 1.312 121.682 120.300 0.118 0.000 2.485 48 Y HA 0.366 4.917 4.550 0.001 0.000 0.260 48 Y C 1.250 177.229 175.900 0.132 0.000 1.173 48 Y CA -0.712 57.456 58.100 0.114 0.000 1.252 48 Y CB -0.080 38.440 38.460 0.099 0.000 1.123 48 Y HN 0.069 nan 8.280 nan 0.000 0.524 49 S N 0.795 116.645 115.700 0.249 0.000 2.573 49 S HA -0.038 4.433 4.470 0.001 0.000 0.297 49 S C 0.913 175.630 174.600 0.196 0.000 1.280 49 S CA 0.176 58.525 58.200 0.250 0.000 1.061 49 S CB 0.076 63.420 63.200 0.240 0.000 0.812 49 S HN 0.609 nan 8.310 nan 0.000 0.500 50 R N 0.629 121.236 120.500 0.178 0.000 3.994 50 R HA -0.161 4.179 4.340 0.001 0.000 0.403 50 R C -0.322 176.036 176.300 0.097 0.000 1.126 50 R CA 1.523 57.724 56.100 0.168 0.000 1.143 50 R CB -1.905 28.564 30.300 0.282 0.000 1.695 50 R HN 0.778 nan 8.270 nan 0.000 0.555 51 Q N -0.402 119.461 119.800 0.105 0.000 2.306 51 Q HA 0.594 4.935 4.340 0.001 0.000 0.265 51 Q C -0.366 175.652 176.000 0.030 0.000 1.022 51 Q CA -0.842 54.999 55.803 0.064 0.000 0.853 51 Q CB 1.955 30.773 28.738 0.133 0.000 1.327 51 Q HN 0.143 nan 8.270 nan 0.000 0.449 52 I N 2.403 122.949 120.570 -0.041 0.000 2.306 52 I HA 0.182 4.352 4.170 0.001 0.000 0.288 52 I C -0.752 175.328 176.117 -0.062 0.000 1.036 52 I CA -0.598 60.662 61.300 -0.067 0.000 1.221 52 I CB 1.106 39.040 38.000 -0.111 0.000 1.385 52 I HN 0.255 nan 8.210 nan 0.000 0.472 53 V N 5.948 125.824 119.914 -0.063 0.000 2.408 53 V HA 0.197 4.317 4.120 0.001 0.000 0.267 53 V C 0.428 176.465 176.094 -0.095 0.000 1.047 53 V CA -0.156 62.087 62.300 -0.095 0.000 0.937 53 V CB 1.061 32.780 31.823 -0.173 0.000 0.999 53 V HN 0.650 nan 8.190 nan 0.000 0.472 54 T N 7.268 121.776 114.554 -0.076 0.000 2.749 54 T HA 0.576 4.926 4.350 0.001 0.000 0.287 54 T C -0.208 174.480 174.700 -0.020 0.000 0.970 54 T CA -0.273 61.784 62.100 -0.072 0.000 0.980 54 T CB 0.684 69.505 68.868 -0.079 0.000 0.924 54 T HN 0.348 nan 8.240 nan 0.000 0.456 55 L N 3.406 124.606 121.223 -0.038 0.000 2.275 55 L HA 0.327 4.667 4.340 0.001 0.000 0.288 55 L C 2.057 178.925 176.870 -0.002 0.000 1.046 55 L CA -0.722 54.124 54.840 0.010 0.000 0.805 55 L CB 1.346 43.410 42.059 0.009 0.000 1.193 55 L HN 0.808 nan 8.230 nan 0.000 0.426 56 T N -0.496 114.091 114.554 0.056 0.000 2.915 56 T HA -0.181 4.169 4.350 0.001 0.000 0.269 56 T C 0.627 175.326 174.700 -0.002 0.000 1.071 56 T CA 0.604 62.705 62.100 0.003 0.000 1.132 56 T CB -0.231 68.651 68.868 0.022 0.000 0.878 56 T HN 0.340 nan 8.240 nan 0.000 0.479 57 Y N 5.024 125.313 120.300 -0.018 0.000 2.537 57 Y HA 0.272 4.822 4.550 0.001 0.000 0.339 57 Y C -1.490 174.372 175.900 -0.064 0.000 1.066 57 Y CA -3.165 54.924 58.100 -0.019 0.000 1.357 57 Y CB 0.970 39.445 38.460 0.025 0.000 1.175 57 Y HN -0.018 nan 8.280 nan 0.000 0.525 58 P HA -0.223 nan 4.420 nan 0.000 0.214 58 P C -0.236 176.600 177.300 -0.774 0.000 1.163 58 P CA 1.687 64.311 63.100 -0.793 0.000 0.889 58 P CB 0.085 31.337 31.700 -0.746 0.000 0.790 59 H N 0.127 118.743 119.070 -0.757 0.000 2.705 59 H HA 0.252 4.808 4.556 0.001 0.000 0.291 59 H C 0.156 175.419 175.328 -0.107 0.000 1.085 59 H CA -0.276 55.610 56.048 -0.270 0.000 1.357 59 H CB 0.359 30.079 29.762 -0.069 0.000 1.419 59 H HN 0.057 nan 8.280 nan 0.000 0.462 60 I N 1.627 122.132 120.570 -0.107 0.000 2.389 60 I HA 0.227 4.398 4.170 0.001 0.000 0.288 60 I C 1.188 176.993 176.117 -0.520 0.000 0.999 60 I CA -0.165 60.939 61.300 -0.327 0.000 1.129 60 I CB 1.370 39.164 38.000 -0.343 0.000 1.288 60 I HN 0.901 nan 8.210 nan 0.000 0.444 61 G N 5.138 113.438 108.800 -0.834 0.000 2.183 61 G HA2 -0.225 3.736 3.960 0.001 0.000 0.168 61 G HA3 -0.225 3.736 3.960 0.001 0.000 0.168 61 G C 0.694 175.568 174.900 -0.043 0.000 1.008 61 G CA -0.323 44.501 45.100 -0.460 0.000 0.677 61 G HN 0.486 nan 8.290 nan 0.000 0.498 62 N N 0.336 119.064 118.700 0.048 0.000 2.272 62 N HA -0.065 4.675 4.740 0.001 0.000 0.185 62 N C 2.203 177.774 175.510 0.102 0.000 1.014 62 N CA 2.015 55.118 53.050 0.087 0.000 0.870 62 N CB -0.111 38.442 38.487 0.109 0.000 0.975 62 N HN 1.091 nan 8.380 nan 0.000 0.433 63 V N -3.833 116.185 119.914 0.173 0.000 3.214 63 V HA 0.562 4.682 4.120 0.001 0.000 0.330 63 V C 1.159 177.287 176.094 0.058 0.000 1.403 63 V CA -0.036 62.313 62.300 0.082 0.000 1.143 63 V CB -0.323 31.515 31.823 0.025 0.000 1.098 63 V HN 0.269 nan 8.190 nan 0.000 0.463 64 G N 1.793 110.664 108.800 0.119 0.000 2.566 64 G HA2 -0.165 3.796 3.960 0.001 0.000 0.280 64 G HA3 -0.165 3.796 3.960 0.001 0.000 0.280 64 G C 0.183 175.086 174.900 0.004 0.000 1.225 64 G CA 1.169 46.305 45.100 0.060 0.000 0.966 64 G HN 1.820 nan 8.290 nan 0.000 0.560 65 T N -2.328 112.155 114.554 -0.118 0.000 2.787 65 T HA 0.717 5.068 4.350 0.001 0.000 0.297 65 T C -0.684 173.888 174.700 -0.214 0.000 1.221 65 T CA 0.188 62.119 62.100 -0.281 0.000 1.006 65 T CB 2.128 70.640 68.868 -0.593 0.000 1.328 65 T HN 2.416 nan 8.240 nan 0.000 0.509 66 N N -1.413 117.147 118.700 -0.234 0.000 3.043 66 N HA 0.337 5.077 4.740 0.001 0.000 0.243 66 N C -0.508 174.947 175.510 -0.091 0.000 1.347 66 N CA -0.763 52.211 53.050 -0.126 0.000 0.896 66 N CB 0.635 39.046 38.487 -0.128 0.000 1.501 66 N HN 0.357 nan 8.380 nan 0.000 0.504 67 D N 0.506 120.904 120.400 -0.003 0.000 2.104 67 D HA -0.140 4.501 4.640 0.001 0.000 0.194 67 D C 1.877 178.185 176.300 0.013 0.000 0.994 67 D CA 2.191 56.217 54.000 0.044 0.000 0.830 67 D CB -0.621 40.226 40.800 0.079 0.000 0.959 67 D HN 0.708 nan 8.370 nan 0.000 0.452 68 A N 0.771 123.582 122.820 -0.015 0.000 2.024 68 A HA -0.174 4.146 4.320 0.001 0.000 0.220 68 A C 1.330 178.816 177.584 -0.162 0.000 1.164 68 A CA 1.461 53.466 52.037 -0.054 0.000 0.643 68 A CB -0.228 18.714 19.000 -0.098 0.000 0.806 68 A HN 0.021 nan 8.150 nan 0.000 0.451 69 D N 0.352 120.631 120.400 -0.202 0.000 2.319 69 D HA 0.110 4.751 4.640 0.001 0.000 0.230 69 D C -0.130 176.093 176.300 -0.129 0.000 1.094 69 D CA 0.151 54.011 54.000 -0.234 0.000 0.856 69 D CB 0.033 40.639 40.800 -0.324 0.000 0.915 69 D HN 0.579 nan 8.370 nan 0.000 0.517 70 E N 0.848 121.024 120.200 -0.039 0.000 2.167 70 E HA 0.086 4.436 4.350 0.001 0.000 0.284 70 E C 0.734 177.379 176.600 0.074 0.000 1.016 70 E CA -0.204 56.220 56.400 0.040 0.000 0.817 70 E CB 1.326 31.090 29.700 0.107 0.000 1.080 70 E HN -0.029 nan 8.360 nan 0.000 0.397 71 E N 1.025 121.276 120.200 0.085 0.000 2.435 71 E HA -0.007 4.344 4.350 0.001 0.000 0.195 71 E C 0.283 176.957 176.600 0.123 0.000 1.029 71 E CA 0.355 56.814 56.400 0.097 0.000 0.865 71 E CB 0.381 30.138 29.700 0.095 0.000 0.833 71 E HN 0.490 nan 8.360 nan 0.000 0.510 72 S N -1.772 114.030 115.700 0.170 0.000 2.643 72 S HA 0.178 4.649 4.470 0.001 0.000 0.270 72 S C 0.645 175.381 174.600 0.227 0.000 1.166 72 S CA -0.180 58.144 58.200 0.207 0.000 0.815 72 S CB 1.089 64.435 63.200 0.244 0.000 1.139 72 S HN -0.065 nan 8.310 nan 0.000 0.472 73 S N -0.157 115.682 115.700 0.232 0.000 2.595 73 S HA 0.117 4.587 4.470 0.001 0.000 0.235 73 S C 0.557 175.269 174.600 0.186 0.000 0.974 73 S CA 0.735 59.050 58.200 0.191 0.000 0.942 73 S CB -1.060 62.235 63.200 0.159 0.000 0.766 73 S HN 1.058 nan 8.310 nan 0.000 0.536 74 Q N -1.405 118.512 119.800 0.196 0.000 2.756 74 Q HA 0.496 4.837 4.340 0.001 0.000 0.295 74 Q C -1.817 174.180 176.000 -0.004 0.000 0.903 74 Q CA -1.129 54.733 55.803 0.097 0.000 0.768 74 Q CB 1.157 29.887 28.738 -0.014 0.000 1.472 74 Q HN -0.027 nan 8.270 nan 0.000 0.416 75 V N 2.764 122.617 119.914 -0.101 0.000 2.439 75 V HA 0.056 4.176 4.120 0.001 0.000 0.271 75 V C 0.769 176.774 176.094 -0.149 0.000 1.040 75 V CA 0.168 62.410 62.300 -0.096 0.000 1.002 75 V CB 0.149 31.877 31.823 -0.158 0.000 1.000 75 V HN 0.747 nan 8.190 nan 0.000 0.477 76 H N 3.018 122.146 119.070 0.097 0.000 2.547 76 H HA 0.261 4.818 4.556 0.001 0.000 0.272 76 H C 1.349 176.759 175.328 0.136 0.000 0.971 76 H CA 0.633 56.758 56.048 0.129 0.000 1.245 76 H CB 0.600 30.460 29.762 0.163 0.000 1.440 76 H HN 0.696 nan 8.280 nan 0.000 0.540 77 A N 1.355 124.292 122.820 0.194 0.000 2.498 77 A HA -0.021 4.300 4.320 0.001 0.000 0.239 77 A C 1.421 179.048 177.584 0.072 0.000 1.068 77 A CA -0.105 52.013 52.037 0.134 0.000 0.766 77 A CB 0.646 19.666 19.000 0.033 0.000 1.003 77 A HN 0.209 nan 8.150 nan 0.000 0.497 78 Q N 1.007 120.841 119.800 0.058 0.000 2.123 78 Q HA 0.203 4.543 4.340 0.001 0.000 0.199 78 Q C 0.775 176.767 176.000 -0.013 0.000 0.966 78 Q CA 1.723 57.535 55.803 0.016 0.000 0.845 78 Q CB 0.035 28.766 28.738 -0.012 0.000 0.907 78 Q HN 1.037 nan 8.270 nan 0.000 0.439 79 G N -1.077 107.709 108.800 -0.024 0.000 2.660 79 G HA2 0.509 4.470 3.960 0.001 0.000 0.290 79 G HA3 0.509 4.470 3.960 0.001 0.000 0.290 79 G C -2.256 172.617 174.900 -0.046 0.000 1.432 79 G CA -0.606 44.471 45.100 -0.039 0.000 0.807 79 G HN 0.099 nan 8.290 nan 0.000 0.485 80 L N 0.477 121.669 121.223 -0.051 0.000 2.385 80 L HA 0.840 5.180 4.340 0.001 0.000 0.273 80 L C -1.167 175.654 176.870 -0.082 0.000 0.990 80 L CA -0.829 53.972 54.840 -0.063 0.000 0.821 80 L CB 2.178 44.211 42.059 -0.044 0.000 1.279 80 L HN 0.394 nan 8.230 nan 0.000 0.412 81 V N 6.659 126.511 119.914 -0.103 0.000 2.483 81 V HA 0.617 4.737 4.120 0.001 0.000 0.297 81 V C -0.163 175.850 176.094 -0.134 0.000 1.027 81 V CA -0.326 61.897 62.300 -0.129 0.000 0.855 81 V CB 1.559 33.278 31.823 -0.173 0.000 0.995 81 V HN 0.793 nan 8.190 nan 0.000 0.424 82 I N 2.063 122.553 120.570 -0.133 0.000 3.191 82 I HA 0.691 4.862 4.170 0.001 0.000 0.313 82 I C 0.599 176.621 176.117 -0.157 0.000 1.193 82 I CA -1.019 60.193 61.300 -0.148 0.000 0.968 82 I CB 2.386 40.295 38.000 -0.151 0.000 1.262 82 I HN 0.426 nan 8.210 nan 0.000 0.456 83 R N 1.652 122.036 120.500 -0.193 0.000 2.080 83 R HA 0.209 4.549 4.340 0.001 0.000 0.222 83 R C -0.419 175.756 176.300 -0.208 0.000 1.107 83 R CA 1.621 57.600 56.100 -0.202 0.000 0.980 83 R CB -0.077 30.070 30.300 -0.255 0.000 0.879 83 R HN 0.900 nan 8.270 nan 0.000 0.439 84 D N -1.061 119.188 120.400 -0.252 0.000 2.990 84 D HA 0.238 4.879 4.640 0.001 0.000 0.227 84 D C -1.963 174.276 176.300 -0.103 0.000 1.249 84 D CA -0.608 53.278 54.000 -0.190 0.000 0.891 84 D CB 1.230 41.842 40.800 -0.314 0.000 1.647 84 D HN 0.038 nan 8.370 nan 0.000 0.530 85 L N 5.345 126.539 121.223 -0.050 0.000 2.262 85 L HA 0.580 4.920 4.340 0.001 0.000 0.288 85 L C -2.191 174.690 176.870 0.019 0.000 1.035 85 L CA -1.538 53.282 54.840 -0.034 0.000 0.820 85 L CB 0.880 42.914 42.059 -0.043 0.000 1.204 85 L HN 0.308 nan 8.230 nan 0.000 0.424 86 P HA -0.027 nan 4.420 nan 0.000 0.268 86 P C 1.027 178.333 177.300 0.011 0.000 1.208 86 P CA -0.049 63.072 63.100 0.035 0.000 0.777 86 P CB 0.893 32.594 31.700 0.003 0.000 0.875 87 L N 1.050 122.277 121.223 0.006 0.000 2.042 87 L HA -0.084 4.256 4.340 0.001 0.000 0.210 87 L C 1.407 178.281 176.870 0.005 0.000 1.076 87 L CA 1.594 56.437 54.840 0.005 0.000 0.749 87 L CB -0.426 41.634 42.059 0.002 0.000 0.893 87 L HN 0.479 nan 8.230 nan 0.000 0.432 88 I N -4.642 115.929 120.570 0.002 0.000 2.969 88 I HA 0.693 4.864 4.170 0.001 0.000 0.307 88 I C -0.549 175.574 176.117 0.011 0.000 1.149 88 I CA -1.042 60.263 61.300 0.009 0.000 1.008 88 I CB 1.932 39.938 38.000 0.010 0.000 1.232 88 I HN -0.259 nan 8.210 nan 0.000 0.435 89 A N 2.522 125.353 122.820 0.020 0.000 2.310 89 A HA 0.701 5.021 4.320 0.001 0.000 0.299 89 A C -0.053 177.548 177.584 0.027 0.000 1.147 89 A CA -0.420 51.634 52.037 0.028 0.000 0.818 89 A CB 0.955 19.974 19.000 0.030 0.000 1.096 89 A HN 0.736 nan 8.150 nan 0.000 0.495 90 S N 2.616 118.336 115.700 0.032 0.000 2.259 90 S HA 0.449 4.919 4.470 0.001 0.000 0.181 90 S C -0.922 173.708 174.600 0.051 0.000 1.589 90 S CA -0.690 57.533 58.200 0.038 0.000 1.234 90 S CB -0.525 62.696 63.200 0.034 0.000 1.119 90 S HN 0.844 nan 8.310 nan 0.000 0.458 91 N N 2.517 121.244 118.700 0.045 0.000 2.516 91 N HA 0.121 4.861 4.740 0.001 0.000 0.268 91 N C 0.501 176.028 175.510 0.028 0.000 1.096 91 N CA -0.605 52.475 53.050 0.049 0.000 0.954 91 N CB 0.819 39.287 38.487 -0.031 0.000 1.676 91 N HN 0.383 nan 8.380 nan 0.000 0.490 92 F N 2.992 122.962 119.950 0.034 0.000 2.250 92 F HA 0.064 4.591 4.527 0.001 0.000 0.301 92 F C 1.606 177.434 175.800 0.047 0.000 1.077 92 F CA 0.811 58.834 58.000 0.039 0.000 1.348 92 F CB -0.029 38.997 39.000 0.043 0.000 1.040 92 F HN 0.364 nan 8.300 nan 0.000 0.509 93 R N 0.599 120.603 120.500 -0.827 0.000 2.240 93 R HA -0.008 4.333 4.340 0.001 0.000 0.203 93 R C 0.420 176.570 176.300 -0.251 0.000 1.011 93 R CA 0.325 56.072 56.100 -0.589 0.000 1.007 93 R CB -0.669 29.226 30.300 -0.674 0.000 0.911 93 R HN 0.300 nan 8.270 nan 0.000 0.468 94 N N 1.205 119.797 118.700 -0.179 0.000 2.412 94 N HA -0.081 4.659 4.740 0.001 0.000 0.254 94 N C 0.594 176.076 175.510 -0.048 0.000 1.232 94 N CA 0.785 53.777 53.050 -0.096 0.000 0.880 94 N CB 0.929 39.388 38.487 -0.047 0.000 1.076 94 N HN 0.061 nan 8.380 nan 0.000 0.458 95 T N -0.395 114.139 114.554 -0.033 0.000 3.016 95 T HA 0.232 4.582 4.350 0.001 0.000 0.271 95 T C 0.007 174.727 174.700 0.033 0.000 0.968 95 T CA -0.437 61.668 62.100 0.008 0.000 0.891 95 T CB -0.182 68.697 68.868 0.018 0.000 1.149 95 T HN 0.652 nan 8.240 nan 0.000 0.524 96 E N 1.909 122.126 120.200 0.029 0.000 2.537 96 E HA 0.180 4.531 4.350 0.001 0.000 0.301 96 E C -1.759 174.875 176.600 0.056 0.000 0.990 96 E CA -0.767 55.673 56.400 0.065 0.000 0.828 96 E CB 1.274 31.053 29.700 0.131 0.000 1.243 96 E HN 0.333 nan 8.360 nan 0.000 0.414 97 D N 4.103 124.540 120.400 0.063 0.000 2.382 97 D HA -0.054 4.586 4.640 0.001 0.000 0.240 97 D C 1.241 177.596 176.300 0.091 0.000 1.146 97 D CA -0.508 53.527 54.000 0.057 0.000 0.897 97 D CB 1.301 42.129 40.800 0.046 0.000 1.197 97 D HN 0.415 nan 8.370 nan 0.000 0.432 98 L N 2.506 123.770 121.223 0.069 0.000 1.978 98 L HA -0.268 4.072 4.340 0.001 0.000 0.218 98 L C 2.546 179.495 176.870 0.132 0.000 1.075 98 L CA 2.346 57.239 54.840 0.088 0.000 0.767 98 L CB -1.488 40.567 42.059 -0.007 0.000 0.890 98 L HN 0.694 nan 8.230 nan 0.000 0.434 99 S N -1.480 114.266 115.700 0.076 0.000 2.359 99 S HA -0.193 4.277 4.470 0.001 0.000 0.224 99 S C 2.044 176.702 174.600 0.097 0.000 1.035 99 S CA 1.679 59.921 58.200 0.069 0.000 1.018 99 S CB -0.375 62.847 63.200 0.036 0.000 0.876 99 S HN 0.686 nan 8.310 nan 0.000 0.448 100 S N -0.153 115.611 115.700 0.107 0.000 2.399 100 S HA -0.078 4.393 4.470 0.001 0.000 0.231 100 S C 1.526 176.225 174.600 0.166 0.000 1.022 100 S CA 1.226 59.492 58.200 0.110 0.000 0.983 100 S CB -0.573 62.686 63.200 0.099 0.000 0.803 100 S HN 0.719 nan 8.310 nan 0.000 0.480 101 Y N 2.225 122.570 120.300 0.074 0.000 2.200 101 Y HA -0.034 4.516 4.550 0.001 0.000 0.290 101 Y C 1.889 177.879 175.900 0.151 0.000 1.137 101 Y CA 1.093 59.267 58.100 0.124 0.000 1.163 101 Y CB -0.420 38.094 38.460 0.090 0.000 0.988 101 Y HN 0.128 nan 8.280 nan 0.000 0.518 102 L N -0.073 121.284 121.223 0.223 0.000 2.042 102 L HA -0.275 4.066 4.340 0.001 0.000 0.210 102 L C 2.418 179.316 176.870 0.045 0.000 1.076 102 L CA 1.815 56.719 54.840 0.107 0.000 0.749 102 L CB -0.508 41.608 42.059 0.095 0.000 0.893 102 L HN 0.144 nan 8.230 nan 0.000 0.432 103 K N -0.201 120.226 120.400 0.046 0.000 2.002 103 K HA -0.217 4.103 4.320 0.001 0.000 0.209 103 K C 2.199 178.786 176.600 -0.023 0.000 1.048 103 K CA 1.483 57.778 56.287 0.013 0.000 0.930 103 K CB -0.276 32.236 32.500 0.019 0.000 0.714 103 K HN 0.203 nan 8.250 nan 0.000 0.438 104 R N 0.748 121.228 120.500 -0.034 0.000 2.117 104 R HA -0.186 4.154 4.340 0.001 0.000 0.243 104 R C 1.339 177.487 176.300 -0.252 0.000 1.143 104 R CA 1.664 57.688 56.100 -0.126 0.000 0.968 104 R CB -0.252 29.977 30.300 -0.119 0.000 0.863 104 R HN 0.412 nan 8.270 nan 0.000 0.444 105 H N 0.556 119.489 119.070 -0.228 0.000 2.526 105 H HA 0.118 4.674 4.556 0.001 0.000 0.274 105 H C -0.078 175.171 175.328 -0.133 0.000 0.999 105 H CA 0.190 56.103 56.048 -0.225 0.000 1.157 105 H CB 0.219 29.772 29.762 -0.348 0.000 1.407 105 H HN 0.335 nan 8.280 nan 0.000 0.568 106 N N 0.937 119.623 118.700 -0.023 0.000 2.740 106 N HA -0.163 4.577 4.740 0.001 0.000 0.248 106 N C -0.571 174.938 175.510 -0.001 0.000 1.062 106 N CA 0.488 53.527 53.050 -0.018 0.000 0.704 106 N CB -1.251 37.217 38.487 -0.032 0.000 0.968 106 N HN 0.312 nan 8.380 nan 0.000 0.547 107 I N 0.663 121.240 120.570 0.010 0.000 2.353 107 I HA 0.256 4.426 4.170 0.001 0.000 0.293 107 I C 1.053 177.171 176.117 0.002 0.000 0.992 107 I CA -0.701 60.604 61.300 0.008 0.000 1.268 107 I CB 1.503 39.512 38.000 0.015 0.000 1.387 107 I HN -0.245 nan 8.210 nan 0.000 0.478 108 V N 5.892 125.802 119.914 -0.007 0.000 2.455 108 V HA 0.562 4.682 4.120 0.001 0.000 0.273 108 V C 0.546 176.628 176.094 -0.020 0.000 1.045 108 V CA -0.256 62.036 62.300 -0.014 0.000 0.976 108 V CB 0.909 32.721 31.823 -0.019 0.000 0.993 108 V HN 0.921 nan 8.190 nan 0.000 0.475 109 A N 6.154 128.963 122.820 -0.020 0.000 2.435 109 A HA 0.922 5.242 4.320 0.001 0.000 0.304 109 A C -1.031 176.532 177.584 -0.036 0.000 1.064 109 A CA -0.595 51.425 52.037 -0.030 0.000 0.727 109 A CB 1.653 20.640 19.000 -0.021 0.000 1.284 109 A HN 0.849 nan 8.150 nan 0.000 0.415 110 I N 0.660 121.199 120.570 -0.052 0.000 2.730 110 I HA 0.823 4.994 4.170 0.001 0.000 0.298 110 I C -0.202 175.877 176.117 -0.064 0.000 1.089 110 I CA -0.604 60.666 61.300 -0.051 0.000 1.041 110 I CB 2.019 39.986 38.000 -0.055 0.000 1.235 110 I HN 0.960 nan 8.210 nan 0.000 0.423 111 A N 3.687 126.476 122.820 -0.052 0.000 2.437 111 A HA 0.677 4.997 4.320 0.001 0.000 0.288 111 A C -0.580 176.975 177.584 -0.048 0.000 1.201 111 A CA -0.175 51.824 52.037 -0.064 0.000 0.795 111 A CB 0.897 19.860 19.000 -0.062 0.000 1.359 111 A HN 0.836 nan 8.150 nan 0.000 0.435 112 D N -1.552 118.811 120.400 -0.061 0.000 2.907 112 D HA -0.167 4.474 4.640 0.001 0.000 0.226 112 D C -0.154 176.134 176.300 -0.019 0.000 1.141 112 D CA 1.746 55.720 54.000 -0.043 0.000 0.779 112 D CB -1.952 38.836 40.800 -0.020 0.000 1.095 112 D HN 0.888 nan 8.370 nan 0.000 0.430 113 I N -3.405 117.146 120.570 -0.031 0.000 2.910 113 I HA 0.517 4.687 4.170 0.001 0.000 0.310 113 I C 0.251 176.369 176.117 0.001 0.000 1.043 113 I CA -0.885 60.430 61.300 0.026 0.000 1.053 113 I CB 1.355 39.390 38.000 0.058 0.000 1.242 113 I HN -0.306 nan 8.210 nan 0.000 0.452 114 D N 2.620 123.072 120.400 0.087 0.000 2.498 114 D HA 0.045 4.685 4.640 0.001 0.000 0.229 114 D C 1.333 177.622 176.300 -0.018 0.000 1.188 114 D CA 0.454 54.479 54.000 0.041 0.000 1.028 114 D CB 0.349 41.207 40.800 0.096 0.000 1.087 114 D HN 0.811 nan 8.370 nan 0.000 0.510 115 T N 0.600 115.085 114.554 -0.115 0.000 2.822 115 T HA -0.253 4.098 4.350 0.001 0.000 0.270 115 T C 1.882 176.480 174.700 -0.170 0.000 1.064 115 T CA 0.894 62.886 62.100 -0.180 0.000 1.131 115 T CB -0.001 68.759 68.868 -0.179 0.000 0.858 115 T HN 0.324 nan 8.240 nan 0.000 0.483 116 R N 1.380 121.802 120.500 -0.129 0.000 2.092 116 R HA 0.014 4.354 4.340 0.001 0.000 0.231 116 R C 2.635 178.862 176.300 -0.121 0.000 1.119 116 R CA 1.380 57.395 56.100 -0.142 0.000 0.970 116 R CB -0.212 30.022 30.300 -0.110 0.000 0.864 116 R HN 0.488 nan 8.270 nan 0.000 0.440 117 K N 0.304 120.683 120.400 -0.035 0.000 2.097 117 K HA -0.147 4.173 4.320 0.001 0.000 0.205 117 K C 1.997 178.634 176.600 0.061 0.000 1.050 117 K CA 1.117 57.424 56.287 0.033 0.000 0.938 117 K CB -0.115 32.465 32.500 0.133 0.000 0.718 117 K HN 0.166 nan 8.250 nan 0.000 0.442 118 L N 1.656 122.890 121.223 0.020 0.000 2.017 118 L HA -0.124 4.217 4.340 0.001 0.000 0.208 118 L C 1.953 178.727 176.870 -0.161 0.000 1.073 118 L CA 2.036 56.810 54.840 -0.110 0.000 0.745 118 L CB -1.026 40.734 42.059 -0.498 0.000 0.894 118 L HN 0.165 nan 8.230 nan 0.000 0.432 119 T N -0.003 114.383 114.554 -0.280 0.000 2.674 119 T HA -0.190 4.161 4.350 0.001 0.000 0.265 119 T C 1.950 176.357 174.700 -0.489 0.000 1.039 119 T CA 1.735 63.501 62.100 -0.556 0.000 1.150 119 T CB -0.250 68.174 68.868 -0.740 0.000 0.864 119 T HN 0.365 nan 8.240 nan 0.000 0.427 120 R N 0.378 120.685 120.500 -0.321 0.000 2.159 120 R HA -0.024 4.317 4.340 0.001 0.000 0.237 120 R C 2.332 178.549 176.300 -0.140 0.000 1.131 120 R CA 0.805 56.765 56.100 -0.234 0.000 0.982 120 R CB -0.527 29.683 30.300 -0.150 0.000 0.868 120 R HN 0.252 nan 8.270 nan 0.000 0.453 121 L N 0.898 122.073 121.223 -0.080 0.000 2.072 121 L HA -0.074 4.266 4.340 0.001 0.000 0.205 121 L C 1.930 178.803 176.870 0.005 0.000 1.079 121 L CA 1.528 56.364 54.840 -0.007 0.000 0.752 121 L CB -0.300 41.798 42.059 0.066 0.000 0.906 121 L HN 0.076 nan 8.230 nan 0.000 0.436 122 L N -0.670 120.551 121.223 -0.004 0.000 2.093 122 L HA -0.169 4.172 4.340 0.001 0.000 0.208 122 L C 2.781 179.678 176.870 0.045 0.000 1.085 122 L CA 1.412 56.295 54.840 0.071 0.000 0.755 122 L CB -0.589 41.574 42.059 0.173 0.000 0.904 122 L HN 0.314 nan 8.230 nan 0.000 0.435 123 R N 0.186 120.607 120.500 -0.132 0.000 2.070 123 R HA -0.172 4.169 4.340 0.001 0.000 0.233 123 R C 2.220 178.543 176.300 0.038 0.000 1.137 123 R CA 1.467 57.398 56.100 -0.282 0.000 0.945 123 R CB -0.032 30.043 30.300 -0.376 0.000 0.845 123 R HN 0.238 nan 8.270 nan 0.000 0.430 124 E N 0.580 120.786 120.200 0.009 0.000 2.072 124 E HA -0.140 4.211 4.350 0.001 0.000 0.191 124 E C 1.483 178.134 176.600 0.085 0.000 0.985 124 E CA 1.380 57.811 56.400 0.052 0.000 0.801 124 E CB 0.113 29.821 29.700 0.014 0.000 0.750 124 E HN 0.384 nan 8.360 nan 0.000 0.452 125 K N -0.703 119.747 120.400 0.085 0.000 2.374 125 K HA 0.254 4.575 4.320 0.001 0.000 0.202 125 K C 0.436 177.102 176.600 0.110 0.000 1.040 125 K CA 0.416 56.753 56.287 0.084 0.000 1.085 125 K CB 1.377 33.914 32.500 0.061 0.000 0.873 125 K HN 0.152 nan 8.250 nan 0.000 0.539 126 G N 1.500 110.400 108.800 0.168 0.000 2.746 126 G HA2 -0.116 3.844 3.960 0.001 0.000 0.685 126 G HA3 -0.116 3.844 3.960 0.001 0.000 0.685 126 G C -0.260 174.732 174.900 0.154 0.000 1.350 126 G CA -0.707 44.512 45.100 0.199 0.000 0.837 126 G HN 0.275 nan 8.290 nan 0.000 0.564 127 A N 0.166 123.074 122.820 0.147 0.000 2.521 127 A HA 0.540 4.860 4.320 0.001 0.000 0.237 127 A C 0.703 178.332 177.584 0.075 0.000 1.087 127 A CA 1.556 53.652 52.037 0.098 0.000 0.777 127 A CB 0.300 19.334 19.000 0.057 0.000 1.035 127 A HN 1.085 nan 8.150 nan 0.000 0.510 128 Q N -0.190 119.648 119.800 0.064 0.000 2.435 128 Q HA 0.251 4.591 4.340 0.001 0.000 0.282 128 Q C -1.333 174.697 176.000 0.049 0.000 1.020 128 Q CA -1.036 54.806 55.803 0.064 0.000 0.820 128 Q CB 1.720 30.496 28.738 0.062 0.000 1.436 128 Q HN 0.845 nan 8.270 nan 0.000 0.395 129 N N -0.132 118.610 118.700 0.071 0.000 2.513 129 N HA 0.655 5.395 4.740 0.001 0.000 0.274 129 N C -0.411 175.088 175.510 -0.018 0.000 1.189 129 N CA 0.186 53.256 53.050 0.034 0.000 0.975 129 N CB 1.541 40.154 38.487 0.209 0.000 1.157 129 N HN 0.739 nan 8.380 nan 0.000 0.465 130 G N -1.228 107.507 108.800 -0.109 0.000 2.660 130 G HA2 0.503 4.464 3.960 0.001 0.000 0.290 130 G HA3 0.503 4.464 3.960 0.001 0.000 0.290 130 G C -1.724 173.107 174.900 -0.114 0.000 1.432 130 G CA -0.389 44.668 45.100 -0.071 0.000 0.807 130 G HN 0.677 nan 8.290 nan 0.000 0.485 131 C N 0.384 119.644 119.300 -0.066 0.000 2.783 131 C HA 0.828 5.288 4.460 0.001 0.000 0.312 131 C C -0.819 174.139 174.990 -0.053 0.000 1.182 131 C CA -0.682 58.295 59.018 -0.069 0.000 1.432 131 C CB 0.101 27.820 27.740 -0.035 0.000 1.933 131 C HN 0.659 nan 8.230 nan 0.000 0.473 132 I N 5.430 125.965 120.570 -0.058 0.000 2.404 132 I HA 0.551 4.721 4.170 0.001 0.000 0.293 132 I C -0.475 175.620 176.117 -0.037 0.000 0.992 132 I CA -0.481 60.789 61.300 -0.051 0.000 1.149 132 I CB 1.639 39.605 38.000 -0.057 0.000 1.315 132 I HN 0.534 nan 8.210 nan 0.000 0.446 133 I N 5.175 125.726 120.570 -0.032 0.000 2.498 133 I HA 0.629 4.800 4.170 0.001 0.000 0.290 133 I C -0.347 175.760 176.117 -0.017 0.000 1.032 133 I CA -0.483 60.805 61.300 -0.020 0.000 1.073 133 I CB 2.085 40.077 38.000 -0.012 0.000 1.251 133 I HN 0.592 nan 8.210 nan 0.000 0.426 134 A N 4.459 127.272 122.820 -0.011 0.000 2.343 134 A HA 0.990 5.311 4.320 0.001 0.000 0.308 134 A C -0.164 177.419 177.584 -0.001 0.000 1.092 134 A CA -0.152 51.881 52.037 -0.006 0.000 0.751 134 A CB 1.458 20.453 19.000 -0.009 0.000 1.203 134 A HN 0.993 nan 8.150 nan 0.000 0.452 135 G N 0.790 109.592 108.800 0.003 0.000 2.345 135 G HA2 0.301 4.262 3.960 0.001 0.000 0.285 135 G HA3 0.301 4.262 3.960 0.001 0.000 0.285 135 G C -0.203 174.702 174.900 0.009 0.000 1.297 135 G CA 0.160 45.263 45.100 0.005 0.000 0.875 135 G HN 0.396 nan 8.290 nan 0.000 0.506 136 D N 0.116 120.521 120.400 0.009 0.000 2.156 136 D HA -0.102 4.538 4.640 0.001 0.000 0.190 136 D C 1.099 177.408 176.300 0.014 0.000 0.998 136 D CA 1.709 55.715 54.000 0.010 0.000 0.842 136 D CB 0.030 40.835 40.800 0.008 0.000 0.974 136 D HN 0.326 nan 8.370 nan 0.000 0.447 137 N N 0.265 118.974 118.700 0.015 0.000 2.723 137 N HA 0.194 4.934 4.740 0.001 0.000 0.290 137 N C -2.672 172.852 175.510 0.023 0.000 1.882 137 N CA -0.797 52.265 53.050 0.020 0.000 0.851 137 N CB 1.478 39.974 38.487 0.016 0.000 1.234 137 N HN -0.018 nan 8.380 nan 0.000 0.491 138 P HA -0.118 nan 4.420 nan 0.000 0.260 138 P C -0.630 176.687 177.300 0.027 0.000 1.147 138 P CA 0.456 63.568 63.100 0.021 0.000 0.758 138 P CB 0.491 32.200 31.700 0.016 0.000 0.744 139 D N 2.587 122.999 120.400 0.019 0.000 2.411 139 D HA 0.315 4.955 4.640 0.001 0.000 0.225 139 D C 1.240 177.550 176.300 0.018 0.000 1.156 139 D CA -0.312 53.700 54.000 0.021 0.000 0.874 139 D CB 0.693 41.503 40.800 0.017 0.000 1.034 139 D HN 0.292 nan 8.370 nan 0.000 0.502 140 A N 3.721 126.557 122.820 0.028 0.000 2.024 140 A HA -0.069 4.252 4.320 0.001 0.000 0.220 140 A C 2.013 179.607 177.584 0.017 0.000 1.164 140 A CA 1.805 53.855 52.037 0.021 0.000 0.643 140 A CB -0.289 18.741 19.000 0.048 0.000 0.806 140 A HN 0.598 nan 8.150 nan 0.000 0.451 141 A N -0.763 122.068 122.820 0.019 0.000 1.898 141 A HA 0.139 4.459 4.320 0.001 0.000 0.214 141 A C 2.019 179.613 177.584 0.017 0.000 1.183 141 A CA 1.377 53.425 52.037 0.017 0.000 0.622 141 A CB -0.517 18.493 19.000 0.016 0.000 0.824 141 A HN 0.518 nan 8.150 nan 0.000 0.444 142 L N 0.295 121.527 121.223 0.016 0.000 1.989 142 L HA -0.147 4.194 4.340 0.001 0.000 0.211 142 L C 2.706 179.586 176.870 0.016 0.000 1.071 142 L CA 2.296 57.146 54.840 0.016 0.000 0.749 142 L CB -1.288 40.779 42.059 0.014 0.000 0.890 142 L HN 0.386 nan 8.230 nan 0.000 0.431 143 A N -0.681 122.145 122.820 0.010 0.000 1.892 143 A HA -0.272 4.048 4.320 0.001 0.000 0.218 143 A C 2.303 179.894 177.584 0.012 0.000 1.188 143 A CA 2.262 54.301 52.037 0.004 0.000 0.631 143 A CB -1.129 17.866 19.000 -0.008 0.000 0.822 143 A HN 0.509 nan 8.150 nan 0.000 0.447 144 L N -0.253 120.979 121.223 0.015 0.000 2.017 144 L HA -0.135 4.206 4.340 0.001 0.000 0.208 144 L C 2.208 179.096 176.870 0.030 0.000 1.073 144 L CA 2.632 57.486 54.840 0.022 0.000 0.745 144 L CB -0.746 41.324 42.059 0.019 0.000 0.894 144 L HN 0.587 nan 8.230 nan 0.000 0.432 145 E N -0.335 119.882 120.200 0.029 0.000 2.013 145 E HA -0.304 4.046 4.350 0.001 0.000 0.202 145 E C 2.153 178.781 176.600 0.048 0.000 1.018 145 E CA 2.094 58.514 56.400 0.034 0.000 0.834 145 E CB -0.106 29.612 29.700 0.030 0.000 0.770 145 E HN 0.459 nan 8.360 nan 0.000 0.459 146 K N -0.085 120.343 120.400 0.046 0.000 2.077 146 K HA -0.261 4.059 4.320 0.001 0.000 0.213 146 K C 2.184 178.834 176.600 0.084 0.000 1.051 146 K CA 1.406 57.730 56.287 0.062 0.000 0.929 146 K CB -0.331 32.193 32.500 0.040 0.000 0.715 146 K HN 0.170 nan 8.250 nan 0.000 0.451 147 A N 1.670 124.522 122.820 0.055 0.000 1.908 147 A HA -0.184 4.137 4.320 0.001 0.000 0.218 147 A C 2.091 179.748 177.584 0.121 0.000 1.181 147 A CA 1.401 53.476 52.037 0.064 0.000 0.627 147 A CB -0.410 18.607 19.000 0.028 0.000 0.818 147 A HN 0.240 nan 8.150 nan 0.000 0.445 148 R N -0.759 119.795 120.500 0.091 0.000 2.115 148 R HA -0.018 4.323 4.340 0.001 0.000 0.230 148 R C 2.294 178.653 176.300 0.098 0.000 1.111 148 R CA 1.032 57.184 56.100 0.087 0.000 0.976 148 R CB -0.352 29.983 30.300 0.058 0.000 0.870 148 R HN 0.520 nan 8.270 nan 0.000 0.445 149 A N 0.965 123.849 122.820 0.106 0.000 2.067 149 A HA -0.059 4.262 4.320 0.001 0.000 0.217 149 A C 0.774 178.432 177.584 0.124 0.000 1.156 149 A CA -0.139 51.954 52.037 0.093 0.000 0.683 149 A CB -0.331 18.717 19.000 0.080 0.000 0.808 149 A HN 0.278 nan 8.150 nan 0.000 0.455 150 F N 1.661 121.623 119.950 0.020 0.000 2.612 150 F HA 0.102 4.629 4.527 0.001 0.000 0.389 150 F C -0.932 174.883 175.800 0.025 0.000 1.055 150 F CA -1.375 56.639 58.000 0.023 0.000 1.232 150 F CB 0.819 39.834 39.000 0.025 0.000 1.044 150 F HN 0.087 nan 8.300 nan 0.000 0.560 151 P HA 0.042 nan 4.420 nan 0.000 0.215 151 P C 0.179 177.210 177.300 -0.448 0.000 1.157 151 P CA 1.676 64.515 63.100 -0.435 0.000 0.868 151 P CB -0.205 31.234 31.700 -0.435 0.000 0.788 152 G N -1.956 106.325 108.800 -0.866 0.000 2.617 152 G HA2 -0.071 3.890 3.960 0.001 0.000 0.686 152 G HA3 -0.071 3.890 3.960 0.001 0.000 0.686 152 G C -0.232 174.606 174.900 -0.103 0.000 1.214 152 G CA -0.583 44.369 45.100 -0.247 0.000 0.796 152 G HN 0.105 nan 8.290 nan 0.000 0.654 153 L N 1.131 122.429 121.223 0.124 0.000 2.313 153 L HA 0.183 4.524 4.340 0.001 0.000 0.214 153 L C 1.756 178.762 176.870 0.227 0.000 1.119 153 L CA 0.648 55.597 54.840 0.181 0.000 0.809 153 L CB -0.680 41.532 42.059 0.254 0.000 0.933 153 L HN 0.674 nan 8.230 nan 0.000 0.449 154 N N -0.008 118.800 118.700 0.179 0.000 2.412 154 N HA 0.140 4.880 4.740 0.001 0.000 0.258 154 N C 1.153 176.719 175.510 0.094 0.000 1.236 154 N CA 0.688 53.864 53.050 0.209 0.000 0.882 154 N CB 0.241 38.804 38.487 0.126 0.000 1.066 154 N HN 0.337 nan 8.380 nan 0.000 0.465 155 G N 2.958 111.792 108.800 0.057 0.000 2.166 155 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 155 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 155 G C 0.084 174.957 174.900 -0.045 0.000 0.986 155 G CA 0.322 45.403 45.100 -0.031 0.000 0.683 155 G HN 0.588 nan 8.290 nan 0.000 0.527 156 M N 1.236 120.823 119.600 -0.022 0.000 2.157 156 M HA 0.429 4.909 4.480 0.001 0.000 0.354 156 M C -0.729 175.547 176.300 -0.040 0.000 1.170 156 M CA -0.789 54.498 55.300 -0.021 0.000 1.060 156 M CB 0.925 33.529 32.600 0.005 0.000 1.615 156 M HN 0.073 nan 8.290 nan 0.000 0.460 157 D N 5.173 125.557 120.400 -0.027 0.000 2.339 157 D HA 0.200 4.840 4.640 0.001 0.000 0.241 157 D C 0.227 176.551 176.300 0.039 0.000 1.183 157 D CA 0.022 54.015 54.000 -0.012 0.000 0.859 157 D CB 0.738 41.560 40.800 0.037 0.000 1.067 157 D HN 0.754 nan 8.370 nan 0.000 0.484 158 L N 3.107 124.354 121.223 0.039 0.000 2.470 158 L HA 0.160 4.500 4.340 0.001 0.000 0.219 158 L C 2.320 179.251 176.870 0.102 0.000 1.071 158 L CA 0.241 55.127 54.840 0.078 0.000 0.850 158 L CB -0.089 42.022 42.059 0.086 0.000 1.040 158 L HN 0.432 nan 8.230 nan 0.000 0.475 159 A N 1.850 124.732 122.820 0.103 0.000 1.940 159 A HA -0.245 4.076 4.320 0.001 0.000 0.219 159 A C 2.213 179.924 177.584 0.212 0.000 1.176 159 A CA 2.099 54.243 52.037 0.177 0.000 0.631 159 A CB -0.405 18.710 19.000 0.190 0.000 0.814 159 A HN 0.532 nan 8.150 nan 0.000 0.446 160 K N -0.753 119.766 120.400 0.199 0.000 2.362 160 K HA -0.072 4.249 4.320 0.001 0.000 0.200 160 K C 1.156 177.805 176.600 0.082 0.000 1.046 160 K CA 1.281 57.629 56.287 0.102 0.000 0.952 160 K CB -0.045 32.471 32.500 0.026 0.000 0.753 160 K HN 0.367 nan 8.250 nan 0.000 0.466 161 E N 1.269 121.532 120.200 0.105 0.000 2.122 161 E HA -0.091 4.260 4.350 0.001 0.000 0.190 161 E C 2.288 178.965 176.600 0.128 0.000 0.977 161 E CA 1.530 57.993 56.400 0.104 0.000 0.820 161 E CB 0.026 29.793 29.700 0.111 0.000 0.770 161 E HN 0.409 nan 8.360 nan 0.000 0.462 162 V N -1.250 118.748 119.914 0.141 0.000 3.174 162 V HA 0.118 4.239 4.120 0.001 0.000 0.254 162 V C 1.472 177.645 176.094 0.132 0.000 1.120 162 V CA 0.329 62.722 62.300 0.154 0.000 1.114 162 V CB -0.208 31.679 31.823 0.106 0.000 0.756 162 V HN -0.015 nan 8.190 nan 0.000 0.467 163 T N 1.554 116.184 114.554 0.127 0.000 2.791 163 T HA 0.141 4.492 4.350 0.001 0.000 0.323 163 T C 0.471 175.236 174.700 0.108 0.000 1.082 163 T CA 1.177 63.344 62.100 0.112 0.000 1.084 163 T CB 0.556 69.498 68.868 0.124 0.000 0.992 163 T HN 0.771 nan 8.240 nan 0.000 0.547 164 T N 1.124 115.750 114.554 0.119 0.000 2.828 164 T HA 0.510 4.860 4.350 0.001 0.000 0.290 164 T C 1.191 175.952 174.700 0.101 0.000 1.019 164 T CA -0.084 62.105 62.100 0.150 0.000 1.031 164 T CB 0.375 69.422 68.868 0.298 0.000 1.001 164 T HN 0.699 nan 8.240 nan 0.000 0.531 165 A N 2.466 125.340 122.820 0.090 0.000 1.956 165 A HA 0.283 4.604 4.320 0.001 0.000 0.212 165 A C 0.699 178.321 177.584 0.062 0.000 1.188 165 A CA 0.478 52.551 52.037 0.059 0.000 0.675 165 A CB -0.197 18.831 19.000 0.046 0.000 0.845 165 A HN 0.897 nan 8.150 nan 0.000 0.455 166 E N -0.916 119.341 120.200 0.096 0.000 2.281 166 E HA 0.723 5.074 4.350 0.001 0.000 0.262 166 E C -0.357 176.344 176.600 0.168 0.000 0.933 166 E CA -0.727 55.734 56.400 0.101 0.000 0.809 166 E CB 1.501 31.247 29.700 0.076 0.000 1.242 166 E HN 0.215 nan 8.360 nan 0.000 0.418 167 A N 1.137 124.024 122.820 0.112 0.000 2.287 167 A HA 0.617 4.937 4.320 0.001 0.000 0.273 167 A C -1.002 176.712 177.584 0.217 0.000 1.091 167 A CA -0.197 51.888 52.037 0.079 0.000 0.817 167 A CB -0.046 18.946 19.000 -0.013 0.000 1.069 167 A HN 0.738 nan 8.150 nan 0.000 0.492 168 Y N -1.992 118.336 120.300 0.045 0.000 2.702 168 Y HA 0.636 5.186 4.550 0.001 0.000 0.336 168 Y C -0.410 175.558 175.900 0.113 0.000 1.203 168 Y CA -0.718 57.425 58.100 0.072 0.000 1.072 168 Y CB 0.366 38.874 38.460 0.079 0.000 1.327 168 Y HN 0.574 nan 8.280 nan 0.000 0.456 169 S N 1.857 117.714 115.700 0.262 0.000 2.586 169 S HA 0.437 4.907 4.470 0.001 0.000 0.274 169 S C -1.580 173.238 174.600 0.363 0.000 1.281 169 S CA -0.432 57.887 58.200 0.199 0.000 1.035 169 S CB 0.445 63.717 63.200 0.120 0.000 0.962 169 S HN 0.709 nan 8.310 nan 0.000 0.512 170 W N 4.021 125.370 121.300 0.080 0.000 2.687 170 W HA 0.353 5.014 4.660 0.001 0.000 0.328 170 W C -0.574 175.987 176.519 0.069 0.000 1.012 170 W CA -0.656 56.754 57.345 0.108 0.000 1.262 170 W CB 1.204 30.715 29.460 0.085 0.000 1.331 170 W HN 0.749 nan 8.180 nan 0.000 0.433 171 T N 1.012 115.471 114.554 -0.158 0.000 3.516 171 T HA 0.158 4.509 4.350 0.001 0.000 0.300 171 T C -0.368 174.259 174.700 -0.121 0.000 0.995 171 T CA -0.206 61.876 62.100 -0.029 0.000 0.982 171 T CB 0.276 69.131 68.868 -0.022 0.000 1.199 171 T HN 0.466 nan 8.240 nan 0.000 0.481 172 Q N 0.773 120.379 119.800 -0.322 0.000 2.307 172 Q HA 0.644 4.984 4.340 0.001 0.000 0.262 172 Q C 0.094 176.177 176.000 0.137 0.000 0.961 172 Q CA -0.657 55.023 55.803 -0.203 0.000 0.882 172 Q CB 1.324 29.805 28.738 -0.429 0.000 1.264 172 Q HN 0.554 nan 8.270 nan 0.000 0.446 173 G N 1.854 110.725 108.800 0.118 0.000 2.568 173 G HA2 0.316 4.276 3.960 0.001 0.000 0.293 173 G HA3 0.316 4.276 3.960 0.001 0.000 0.293 173 G C -0.574 174.436 174.900 0.183 0.000 1.347 173 G CA -0.582 44.622 45.100 0.173 0.000 1.039 173 G HN 0.645 nan 8.290 nan 0.000 0.523 174 S N -0.923 114.878 115.700 0.168 0.000 2.569 174 S HA 0.081 4.552 4.470 0.001 0.000 0.274 174 S C -0.377 174.354 174.600 0.217 0.000 1.353 174 S CA -0.027 58.288 58.200 0.192 0.000 1.023 174 S CB 0.394 63.686 63.200 0.153 0.000 0.876 174 S HN 0.473 nan 8.310 nan 0.000 0.540 175 W N 2.400 123.731 121.300 0.051 0.000 2.303 175 W HA 0.490 5.150 4.660 0.000 0.000 0.334 175 W C 0.149 176.689 176.519 0.034 0.000 1.197 175 W CA -0.307 57.063 57.345 0.041 0.000 1.262 175 W CB 0.588 30.071 29.460 0.038 0.000 1.153 175 W HN 0.667 nan 8.180 nan 0.000 0.596 176 T N 3.179 117.266 114.554 -0.778 0.000 2.896 176 T HA 0.250 4.600 4.350 0.001 0.000 0.297 176 T C 0.064 173.761 174.700 -1.672 0.000 1.108 176 T CA -0.729 60.846 62.100 -0.876 0.000 1.004 176 T CB 1.513 70.137 68.868 -0.406 0.000 1.159 176 T HN 0.699 nan 8.240 nan 0.000 0.499 177 L N 1.892 122.430 121.223 -1.142 0.000 2.012 177 L HA 0.036 4.377 4.340 0.001 0.000 0.210 177 L C 2.448 179.075 176.870 -0.405 0.000 1.073 177 L CA 2.360 56.756 54.840 -0.741 0.000 0.748 177 L CB -1.304 40.667 42.059 -0.147 0.000 0.891 177 L HN 0.956 nan 8.230 nan 0.000 0.431 178 T N -0.746 113.617 114.554 -0.318 0.000 2.668 178 T HA -0.044 4.306 4.350 0.001 0.000 0.262 178 T C 1.315 175.901 174.700 -0.189 0.000 1.045 178 T CA 1.422 63.408 62.100 -0.190 0.000 1.152 178 T CB -0.651 68.126 68.868 -0.152 0.000 0.864 178 T HN 0.541 nan 8.240 nan 0.000 0.419 179 G N -0.276 108.373 108.800 -0.253 0.000 3.690 179 G HA2 0.501 4.462 3.960 0.001 0.000 0.283 179 G HA3 0.501 4.462 3.960 0.001 0.000 0.283 179 G C 0.810 175.585 174.900 -0.208 0.000 1.057 179 G CA 0.277 45.270 45.100 -0.180 0.000 0.821 179 G HN 0.743 nan 8.290 nan 0.000 0.526 180 G N 0.616 109.180 108.800 -0.393 0.000 2.596 180 G HA2 -0.297 3.663 3.960 0.001 0.000 0.295 180 G HA3 -0.297 3.663 3.960 0.001 0.000 0.295 180 G C 0.133 174.942 174.900 -0.151 0.000 1.240 180 G CA 0.166 45.075 45.100 -0.318 0.000 0.985 180 G HN 0.671 nan 8.290 nan 0.000 0.555 181 L N 3.321 124.631 121.223 0.144 0.000 2.290 181 L HA 0.407 4.747 4.340 0.001 0.000 0.284 181 L C -1.197 175.703 176.870 0.050 0.000 1.078 181 L CA -1.603 53.330 54.840 0.155 0.000 0.815 181 L CB 1.137 43.309 42.059 0.187 0.000 1.162 181 L HN 0.484 nan 8.230 nan 0.000 0.435 182 P HA 0.049 nan 4.420 nan 0.000 0.272 182 P C -0.807 176.486 177.300 -0.012 0.000 1.240 182 P CA -0.536 62.563 63.100 -0.001 0.000 0.791 182 P CB 0.684 32.387 31.700 0.006 0.000 0.978 183 Q N -0.168 119.618 119.800 -0.025 0.000 2.454 183 Q HA 0.365 4.705 4.340 0.001 0.000 0.247 183 Q C -0.014 175.952 176.000 -0.057 0.000 1.028 183 Q CA -0.442 55.337 55.803 -0.040 0.000 0.910 183 Q CB 0.545 29.262 28.738 -0.035 0.000 1.276 183 Q HN 0.589 nan 8.270 nan 0.000 0.489 184 A N 2.967 125.733 122.820 -0.089 0.000 2.440 184 A HA 0.150 4.470 4.320 0.001 0.000 0.251 184 A C -0.291 177.249 177.584 -0.072 0.000 1.089 184 A CA -0.050 51.917 52.037 -0.117 0.000 0.779 184 A CB 0.281 19.169 19.000 -0.186 0.000 1.022 184 A HN 0.664 nan 8.150 nan 0.000 0.492 185 K N 1.347 121.714 120.400 -0.055 0.000 2.180 185 K HA 0.206 4.527 4.320 0.001 0.000 0.251 185 K C -0.069 176.509 176.600 -0.038 0.000 1.014 185 K CA -0.030 56.237 56.287 -0.035 0.000 0.913 185 K CB 0.567 33.058 32.500 -0.016 0.000 1.008 185 K HN 0.694 nan 8.250 nan 0.000 0.490 186 K N 1.327 121.707 120.400 -0.033 0.000 2.087 186 K HA 0.072 4.393 4.320 0.001 0.000 0.255 186 K C 0.723 177.302 176.600 -0.035 0.000 0.988 186 K CA -0.390 55.877 56.287 -0.034 0.000 0.915 186 K CB 0.953 33.434 32.500 -0.032 0.000 1.043 186 K HN 0.497 nan 8.250 nan 0.000 0.457 187 E N 1.135 121.311 120.200 -0.039 0.000 2.160 187 E HA -0.202 4.148 4.350 0.001 0.000 0.195 187 E C 0.814 177.384 176.600 -0.051 0.000 0.991 187 E CA 1.521 57.892 56.400 -0.049 0.000 0.810 187 E CB 0.072 29.736 29.700 -0.061 0.000 0.742 187 E HN 0.558 nan 8.360 nan 0.000 0.466 188 D N 0.047 120.420 120.400 -0.045 0.000 2.349 188 D HA -0.099 4.541 4.640 0.001 0.000 0.224 188 D C 0.582 176.850 176.300 -0.054 0.000 1.029 188 D CA 0.400 54.371 54.000 -0.048 0.000 0.879 188 D CB -0.169 40.607 40.800 -0.040 0.000 0.906 188 D HN 0.269 nan 8.370 nan 0.000 0.528 189 E N -0.052 120.118 120.200 -0.050 0.000 2.479 189 E HA 0.217 4.567 4.350 0.001 0.000 0.193 189 E C -0.045 176.517 176.600 -0.064 0.000 1.049 189 E CA 0.022 56.392 56.400 -0.050 0.000 0.870 189 E CB 0.406 30.085 29.700 -0.036 0.000 0.944 189 E HN 0.282 nan 8.360 nan 0.000 0.492 190 L N 0.850 122.027 121.223 -0.077 0.000 2.439 190 L HA 0.310 4.650 4.340 0.001 0.000 0.270 190 L C -2.002 174.762 176.870 -0.177 0.000 0.972 190 L CA -1.840 52.937 54.840 -0.106 0.000 0.836 190 L CB 1.921 43.964 42.059 -0.027 0.000 1.255 190 L HN -0.203 nan 8.230 nan 0.000 0.404 191 P HA -0.031 nan 4.420 nan 0.000 0.219 191 P C -0.078 176.961 177.300 -0.436 0.000 1.150 191 P CA 1.133 63.901 63.100 -0.553 0.000 0.814 191 P CB 0.112 31.176 31.700 -1.061 0.000 0.787 192 F N -1.431 118.544 119.950 0.041 0.000 2.483 192 F HA 0.447 4.975 4.527 0.001 0.000 0.329 192 F C 0.868 176.746 175.800 0.130 0.000 1.064 192 F CA -1.095 56.940 58.000 0.057 0.000 0.986 192 F CB 1.119 40.121 39.000 0.004 0.000 1.218 192 F HN -0.183 nan 8.300 nan 0.000 0.484 193 H N 1.413 120.610 119.070 0.211 0.000 2.708 193 H HA 0.633 5.189 4.556 0.001 0.000 0.320 193 H C -1.781 173.604 175.328 0.095 0.000 0.991 193 H CA -0.643 55.478 56.048 0.122 0.000 1.243 193 H CB 1.426 31.241 29.762 0.088 0.000 1.446 193 H HN 0.471 nan 8.280 nan 0.000 0.502 194 V N 6.065 126.051 119.914 0.120 0.000 2.555 194 V HA 0.187 4.307 4.120 0.001 0.000 0.302 194 V C -0.184 175.832 176.094 -0.130 0.000 1.038 194 V CA -0.813 61.468 62.300 -0.032 0.000 0.887 194 V CB 1.918 33.810 31.823 0.115 0.000 0.991 194 V HN 0.498 nan 8.190 nan 0.000 0.434 195 V N 4.118 123.918 119.914 -0.190 0.000 2.383 195 V HA 0.702 4.823 4.120 0.001 0.000 0.275 195 V C 0.430 176.484 176.094 -0.067 0.000 1.036 195 V CA -0.272 61.918 62.300 -0.183 0.000 0.889 195 V CB 1.365 33.046 31.823 -0.236 0.000 0.985 195 V HN 0.985 nan 8.190 nan 0.000 0.459 196 A N 5.065 127.839 122.820 -0.078 0.000 2.304 196 A HA 0.704 5.024 4.320 0.001 0.000 0.314 196 A C -1.029 176.436 177.584 -0.198 0.000 1.187 196 A CA -0.487 51.558 52.037 0.014 0.000 0.810 196 A CB 0.391 19.480 19.000 0.148 0.000 1.183 196 A HN 0.701 nan 8.150 nan 0.000 0.487 197 Y N 1.679 121.744 120.300 -0.393 0.000 2.436 197 Y HA 0.156 4.706 4.550 0.001 0.000 0.336 197 Y C 0.656 176.057 175.900 -0.832 0.000 1.049 197 Y CA 0.513 58.203 58.100 -0.683 0.000 1.294 197 Y CB 0.834 38.696 38.460 -0.998 0.000 1.179 197 Y HN 0.716 nan 8.280 nan 0.000 0.520 198 D N 4.148 124.265 120.400 -0.471 0.000 2.483 198 D HA 0.063 4.704 4.640 0.001 0.000 0.220 198 D C -0.649 175.551 176.300 -0.166 0.000 1.173 198 D CA -0.035 53.801 54.000 -0.273 0.000 0.964 198 D CB -0.338 40.397 40.800 -0.107 0.000 1.046 198 D HN 0.261 nan 8.370 nan 0.000 0.517 199 F N 1.384 121.346 119.950 0.020 0.000 2.713 199 F HA 0.357 4.884 4.527 0.001 0.000 0.294 199 F C 1.730 177.519 175.800 -0.019 0.000 1.152 199 F CA -0.585 57.424 58.000 0.015 0.000 1.385 199 F CB 0.086 39.062 39.000 -0.040 0.000 0.981 199 F HN 0.502 nan 8.300 nan 0.000 0.514 200 G N 0.432 109.288 108.800 0.093 0.000 2.392 200 G HA2 0.073 4.034 3.960 0.001 0.000 0.215 200 G HA3 0.073 4.034 3.960 0.001 0.000 0.215 200 G C 0.187 175.070 174.900 -0.029 0.000 1.097 200 G CA -0.414 44.691 45.100 0.009 0.000 0.840 200 G HN 0.646 nan 8.290 nan 0.000 0.492 201 A N -0.116 122.682 122.820 -0.037 0.000 2.445 201 A HA 0.657 4.977 4.320 0.001 0.000 0.242 201 A C 0.726 178.268 177.584 -0.069 0.000 1.075 201 A CA 0.434 52.435 52.037 -0.059 0.000 0.777 201 A CB 0.469 19.426 19.000 -0.071 0.000 1.013 201 A HN 0.519 nan 8.150 nan 0.000 0.493 202 K N 0.653 121.015 120.400 -0.064 0.000 2.118 202 K HA 0.273 4.593 4.320 0.001 0.000 0.267 202 K C 0.982 177.515 176.600 -0.112 0.000 0.991 202 K CA -0.577 55.688 56.287 -0.037 0.000 0.916 202 K CB 1.135 33.648 32.500 0.023 0.000 1.041 202 K HN 0.681 nan 8.250 nan 0.000 0.455 203 R N 1.274 121.730 120.500 -0.073 0.000 2.120 203 R HA -0.199 4.142 4.340 0.001 0.000 0.234 203 R C 1.759 178.036 176.300 -0.038 0.000 1.123 203 R CA 2.085 58.121 56.100 -0.107 0.000 0.975 203 R CB -0.368 30.009 30.300 0.127 0.000 0.866 203 R HN 0.723 nan 8.270 nan 0.000 0.446 204 N N 0.638 119.344 118.700 0.010 0.000 2.309 204 N HA -0.113 4.628 4.740 0.001 0.000 0.182 204 N C 1.576 177.083 175.510 -0.004 0.000 1.018 204 N CA 0.832 53.902 53.050 0.032 0.000 0.876 204 N CB 0.048 38.559 38.487 0.040 0.000 0.972 204 N HN 0.053 nan 8.380 nan 0.000 0.434 205 I N 0.846 121.392 120.570 -0.039 0.000 2.286 205 I HA -0.145 4.025 4.170 0.001 0.000 0.245 205 I C 2.166 178.228 176.117 -0.092 0.000 1.104 205 I CA 0.805 62.093 61.300 -0.020 0.000 1.397 205 I CB -1.112 36.891 38.000 0.005 0.000 1.072 205 I HN 0.280 nan 8.210 nan 0.000 0.417 206 L N 0.312 121.389 121.223 -0.243 0.000 2.012 206 L HA -0.199 4.141 4.340 0.001 0.000 0.210 206 L C 2.804 179.663 176.870 -0.019 0.000 1.073 206 L CA 1.469 56.086 54.840 -0.372 0.000 0.748 206 L CB -0.805 40.593 42.059 -1.100 0.000 0.891 206 L HN 0.152 nan 8.230 nan 0.000 0.431 207 R N -0.384 120.187 120.500 0.118 0.000 2.105 207 R HA -0.146 4.194 4.340 0.001 0.000 0.239 207 R C 2.376 178.773 176.300 0.163 0.000 1.135 207 R CA 1.527 57.796 56.100 0.281 0.000 0.967 207 R CB -0.273 30.195 30.300 0.281 0.000 0.861 207 R HN 0.311 nan 8.270 nan 0.000 0.442 208 M N 0.159 119.801 119.600 0.071 0.000 2.067 208 M HA -0.196 4.284 4.480 0.001 0.000 0.260 208 M C 2.103 178.492 176.300 0.149 0.000 1.069 208 M CA 1.737 57.043 55.300 0.010 0.000 1.117 208 M CB -0.264 32.183 32.600 -0.256 0.000 1.334 208 M HN 0.113 nan 8.290 nan 0.000 0.407 209 L N -0.845 120.523 121.223 0.241 0.000 2.081 209 L HA -0.222 4.119 4.340 0.001 0.000 0.212 209 L C 2.332 179.338 176.870 0.225 0.000 1.080 209 L CA 0.925 55.928 54.840 0.272 0.000 0.754 209 L CB -0.930 41.190 42.059 0.101 0.000 0.893 209 L HN 0.152 nan 8.230 nan 0.000 0.433 210 V N -0.446 119.595 119.914 0.211 0.000 2.407 210 V HA -0.265 3.855 4.120 0.001 0.000 0.248 210 V C 2.047 178.242 176.094 0.167 0.000 1.055 210 V CA 1.757 64.183 62.300 0.209 0.000 1.049 210 V CB -0.566 31.412 31.823 0.258 0.000 0.662 210 V HN 0.422 nan 8.190 nan 0.000 0.455 211 D N 0.188 120.682 120.400 0.157 0.000 2.218 211 D HA -0.136 4.505 4.640 0.001 0.000 0.204 211 D C 2.254 178.636 176.300 0.136 0.000 0.976 211 D CA 1.057 55.130 54.000 0.121 0.000 0.853 211 D CB -0.205 40.650 40.800 0.091 0.000 0.939 211 D HN 0.381 nan 8.370 nan 0.000 0.481 212 R N -0.929 119.684 120.500 0.189 0.000 2.310 212 R HA 0.257 4.598 4.340 0.001 0.000 0.202 212 R C 1.168 177.639 176.300 0.284 0.000 0.933 212 R CA 0.531 56.767 56.100 0.227 0.000 1.054 212 R CB 0.578 31.043 30.300 0.276 0.000 0.985 212 R HN 0.158 nan 8.270 nan 0.000 0.489 213 G N -0.283 108.646 108.800 0.214 0.000 2.184 213 G HA2 -0.225 3.735 3.960 0.001 0.000 0.206 213 G HA3 -0.225 3.735 3.960 0.001 0.000 0.206 213 G C -0.014 175.003 174.900 0.196 0.000 0.995 213 G CA -0.474 44.700 45.100 0.124 0.000 0.651 213 G HN 0.296 nan 8.290 nan 0.000 0.511 214 C N 1.586 121.059 119.300 0.287 0.000 2.325 214 C HA 0.693 5.154 4.460 0.001 0.000 0.347 214 C C 0.968 176.084 174.990 0.211 0.000 1.263 214 C CA -0.908 58.279 59.018 0.282 0.000 1.806 214 C CB 0.330 28.219 27.740 0.248 0.000 2.405 214 C HN 0.603 nan 8.230 nan 0.000 0.537 215 R N 3.573 124.192 120.500 0.199 0.000 2.298 215 R HA 0.613 4.953 4.340 0.001 0.000 0.310 215 R C -1.199 175.262 176.300 0.267 0.000 1.068 215 R CA -0.194 56.003 56.100 0.162 0.000 0.957 215 R CB 0.348 30.678 30.300 0.050 0.000 1.003 215 R HN 0.789 nan 8.270 nan 0.000 0.454 216 L N 3.193 124.563 121.223 0.245 0.000 2.346 216 L HA 0.421 4.761 4.340 0.001 0.000 0.274 216 L C -0.280 176.708 176.870 0.196 0.000 1.007 216 L CA -0.909 54.073 54.840 0.236 0.000 0.818 216 L CB 2.424 44.580 42.059 0.163 0.000 1.284 216 L HN 0.667 nan 8.230 nan 0.000 0.424 217 T N 3.743 118.405 114.554 0.180 0.000 2.788 217 T HA 0.457 4.808 4.350 0.001 0.000 0.296 217 T C -0.097 174.517 174.700 -0.143 0.000 1.009 217 T CA -0.385 61.760 62.100 0.075 0.000 0.949 217 T CB 0.505 69.526 68.868 0.256 0.000 0.946 217 T HN 0.145 nan 8.240 nan 0.000 0.453 218 I N 5.363 125.717 120.570 -0.360 0.000 2.352 218 I HA 0.301 4.471 4.170 0.001 0.000 0.290 218 I C 0.596 176.457 176.117 -0.427 0.000 1.036 218 I CA -0.739 60.266 61.300 -0.491 0.000 1.336 218 I CB 0.407 37.862 38.000 -0.909 0.000 1.407 218 I HN 0.343 nan 8.210 nan 0.000 0.497 219 V N 6.012 125.699 119.914 -0.379 0.000 2.667 219 V HA 0.691 4.811 4.120 0.001 0.000 0.308 219 V C -2.600 173.310 176.094 -0.308 0.000 1.048 219 V CA -2.525 59.561 62.300 -0.356 0.000 0.928 219 V CB 1.581 33.082 31.823 -0.537 0.000 1.004 219 V HN 0.422 nan 8.190 nan 0.000 0.444 220 P HA 0.104 nan 4.420 nan 0.000 0.269 220 P C 0.790 178.075 177.300 -0.025 0.000 1.205 220 P CA 0.836 63.897 63.100 -0.065 0.000 0.780 220 P CB 0.604 32.289 31.700 -0.025 0.000 0.858 221 A N 2.265 125.159 122.820 0.124 0.000 1.972 221 A HA -0.224 4.096 4.320 0.001 0.000 0.219 221 A C 1.898 179.841 177.584 0.599 0.000 1.169 221 A CA 1.694 54.017 52.037 0.478 0.000 0.635 221 A CB -0.941 18.468 19.000 0.682 0.000 0.810 221 A HN 0.598 nan 8.150 nan 0.000 0.446 222 Q N -0.529 119.358 119.800 0.145 0.000 2.354 222 Q HA 0.053 4.393 4.340 0.001 0.000 0.203 222 Q C 0.168 176.315 176.000 0.244 0.000 0.933 222 Q CA 0.430 56.272 55.803 0.065 0.000 0.901 222 Q CB -0.110 28.465 28.738 -0.272 0.000 1.007 222 Q HN 0.509 nan 8.270 nan 0.000 0.495 223 T N 1.974 116.658 114.554 0.217 0.000 2.657 223 T HA -0.075 4.276 4.350 0.001 0.000 0.245 223 T C 0.351 175.252 174.700 0.335 0.000 1.021 223 T CA 0.401 62.605 62.100 0.174 0.000 1.155 223 T CB 0.107 68.924 68.868 -0.086 0.000 1.022 223 T HN 0.382 nan 8.240 nan 0.000 0.477 224 S N 2.368 118.186 115.700 0.196 0.000 2.593 224 S HA 0.482 4.953 4.470 0.001 0.000 0.269 224 S C 1.653 176.384 174.600 0.219 0.000 1.334 224 S CA -0.570 57.729 58.200 0.164 0.000 1.015 224 S CB 1.146 64.395 63.200 0.081 0.000 0.912 224 S HN 0.805 nan 8.310 nan 0.000 0.541 225 A N 1.362 124.226 122.820 0.074 0.000 1.930 225 A HA -0.030 4.291 4.320 0.001 0.000 0.217 225 A C 2.003 179.666 177.584 0.133 0.000 1.175 225 A CA 1.592 53.623 52.037 -0.011 0.000 0.627 225 A CB -1.096 17.587 19.000 -0.528 0.000 0.815 225 A HN 0.894 nan 8.150 nan 0.000 0.443 226 E N 0.395 120.631 120.200 0.061 0.000 2.051 226 E HA -0.163 4.188 4.350 0.001 0.000 0.192 226 E C 1.640 178.298 176.600 0.097 0.000 0.991 226 E CA 1.345 57.787 56.400 0.070 0.000 0.799 226 E CB -0.264 29.458 29.700 0.037 0.000 0.748 226 E HN 0.508 nan 8.360 nan 0.000 0.449 227 D N -0.294 120.164 120.400 0.097 0.000 2.123 227 D HA -0.132 4.508 4.640 0.001 0.000 0.196 227 D C 1.902 178.259 176.300 0.095 0.000 0.992 227 D CA 0.752 54.803 54.000 0.084 0.000 0.833 227 D CB -0.140 40.704 40.800 0.073 0.000 0.954 227 D HN 0.007 nan 8.370 nan 0.000 0.455 228 V N 0.713 120.718 119.914 0.150 0.000 2.239 228 V HA -0.191 3.930 4.120 0.001 0.000 0.242 228 V C 2.690 178.870 176.094 0.145 0.000 1.038 228 V CA 1.008 63.398 62.300 0.150 0.000 1.002 228 V CB -0.481 31.529 31.823 0.312 0.000 0.641 228 V HN 0.224 nan 8.190 nan 0.000 0.449 229 L N -0.296 121.056 121.223 0.214 0.000 2.151 229 L HA -0.331 4.009 4.340 0.001 0.000 0.215 229 L C 2.501 179.441 176.870 0.117 0.000 1.084 229 L CA 1.853 56.796 54.840 0.172 0.000 0.764 229 L CB -0.806 41.361 42.059 0.180 0.000 0.891 229 L HN 0.369 nan 8.230 nan 0.000 0.435 230 K N -0.321 120.140 120.400 0.102 0.000 2.281 230 K HA -0.145 4.176 4.320 0.001 0.000 0.203 230 K C 1.810 178.459 176.600 0.082 0.000 1.046 230 K CA 1.149 57.484 56.287 0.081 0.000 0.938 230 K CB -0.081 32.461 32.500 0.070 0.000 0.737 230 K HN 0.424 nan 8.250 nan 0.000 0.458 231 M N 0.544 120.195 119.600 0.085 0.000 2.561 231 M HA 0.041 4.521 4.480 0.001 0.000 0.238 231 M C -0.379 175.988 176.300 0.112 0.000 1.131 231 M CA 0.165 55.524 55.300 0.099 0.000 1.046 231 M CB -0.063 32.589 32.600 0.086 0.000 1.532 231 M HN 0.031 nan 8.290 nan 0.000 0.497 232 N N 0.963 119.722 118.700 0.099 0.000 2.688 232 N HA -0.085 4.655 4.740 0.001 0.000 0.258 232 N C -2.531 173.045 175.510 0.109 0.000 1.016 232 N CA 0.530 53.649 53.050 0.115 0.000 0.747 232 N CB -1.373 37.183 38.487 0.115 0.000 0.895 232 N HN 0.307 nan 8.380 nan 0.000 0.543 233 P HA 0.150 nan 4.420 nan 0.000 0.271 233 P C 0.552 177.856 177.300 0.007 0.000 1.216 233 P CA -0.070 62.968 63.100 -0.103 0.000 0.771 233 P CB 0.845 32.436 31.700 -0.181 0.000 0.864 234 D N 0.825 121.237 120.400 0.020 0.000 2.277 234 D HA 0.086 4.726 4.640 0.001 0.000 0.208 234 D C 1.128 177.342 176.300 -0.144 0.000 0.962 234 D CA 1.200 55.249 54.000 0.082 0.000 0.865 234 D CB 0.183 41.068 40.800 0.141 0.000 0.939 234 D HN 0.579 nan 8.370 nan 0.000 0.510 235 G N -0.409 108.292 108.800 -0.165 0.000 2.673 235 G HA2 0.558 4.518 3.960 0.001 0.000 0.292 235 G HA3 0.558 4.518 3.960 0.001 0.000 0.292 235 G C -1.599 173.300 174.900 -0.001 0.000 1.450 235 G CA -0.687 44.324 45.100 -0.148 0.000 0.837 235 G HN -0.006 nan 8.290 nan 0.000 0.505 236 I N 0.671 121.289 120.570 0.080 0.000 2.436 236 I HA 0.495 4.665 4.170 0.001 0.000 0.289 236 I C -1.227 174.918 176.117 0.046 0.000 1.010 236 I CA -0.757 60.509 61.300 -0.057 0.000 1.098 236 I CB 2.031 39.782 38.000 -0.415 0.000 1.266 236 I HN 0.448 nan 8.210 nan 0.000 0.434 237 F N 7.470 127.337 119.950 -0.139 0.000 2.482 237 F HA 0.599 5.126 4.527 0.001 0.000 0.331 237 F C -1.268 174.375 175.800 -0.262 0.000 1.115 237 F CA -0.673 57.164 58.000 -0.272 0.000 0.955 237 F CB 1.160 40.023 39.000 -0.227 0.000 1.136 237 F HN 0.169 nan 8.300 nan 0.000 0.452 238 L N 6.787 127.327 121.223 -1.139 0.000 2.287 238 L HA 0.336 4.676 4.340 0.001 0.000 0.280 238 L C 0.543 176.757 176.870 -1.093 0.000 1.055 238 L CA -0.650 53.710 54.840 -0.800 0.000 0.863 238 L CB 0.623 42.425 42.059 -0.429 0.000 1.245 238 L HN 0.788 nan 8.230 nan 0.000 0.432 239 S N 2.636 117.861 115.700 -0.793 0.000 2.641 239 S HA 0.123 4.594 4.470 0.001 0.000 0.251 239 S C 0.288 174.752 174.600 -0.226 0.000 1.332 239 S CA -0.610 57.312 58.200 -0.463 0.000 0.968 239 S CB 0.489 63.608 63.200 -0.135 0.000 0.987 239 S HN 0.714 nan 8.310 nan 0.000 0.587 240 N N 0.257 118.853 118.700 -0.174 0.000 2.413 240 N HA 0.653 5.394 4.740 0.001 0.000 0.266 240 N C 0.070 175.568 175.510 -0.019 0.000 1.238 240 N CA -0.139 52.822 53.050 -0.148 0.000 0.972 240 N CB 0.771 39.073 38.487 -0.307 0.000 1.210 240 N HN 1.099 nan 8.380 nan 0.000 0.547 241 G N -1.261 107.543 108.800 0.006 0.000 2.338 241 G HA2 0.344 4.304 3.960 0.001 0.000 0.295 241 G HA3 0.344 4.304 3.960 0.001 0.000 0.295 241 G C -3.355 171.556 174.900 0.019 0.000 1.461 241 G CA -0.839 44.280 45.100 0.032 0.000 0.817 241 G HN 0.536 nan 8.290 nan 0.000 0.556 242 P HA 0.587 nan 4.420 nan 0.000 0.279 242 P C 0.989 178.316 177.300 0.044 0.000 1.276 242 P CA 1.098 64.219 63.100 0.034 0.000 0.801 242 P CB 1.063 32.797 31.700 0.057 0.000 1.127 243 G N 0.023 108.890 108.800 0.113 0.000 2.601 243 G HA2 -0.201 3.760 3.960 0.001 0.000 0.261 243 G HA3 -0.201 3.760 3.960 0.001 0.000 0.261 243 G C -0.692 174.162 174.900 -0.077 0.000 1.289 243 G CA 0.024 45.205 45.100 0.135 0.000 0.920 243 G HN 0.717 nan 8.290 nan 0.000 0.571 244 D N 0.858 121.007 120.400 -0.417 0.000 2.256 244 D HA 0.483 5.123 4.640 0.001 0.000 0.250 244 D C -0.557 175.352 176.300 -0.653 0.000 1.093 244 D CA -1.612 51.722 54.000 -1.111 0.000 0.882 244 D CB 1.603 41.944 40.800 -0.766 0.000 1.185 244 D HN 0.041 nan 8.370 nan 0.000 0.437 245 P HA 0.031 nan 4.420 nan 0.000 0.220 245 P C 1.070 178.096 177.300 -0.457 0.000 1.154 245 P CA 0.757 63.554 63.100 -0.504 0.000 0.830 245 P CB 0.093 31.525 31.700 -0.446 0.000 0.803 246 A N 1.845 124.414 122.820 -0.418 0.000 1.909 246 A HA -0.174 4.147 4.320 0.001 0.000 0.221 246 A C -0.291 177.120 177.584 -0.287 0.000 1.223 246 A CA 2.673 54.519 52.037 -0.317 0.000 0.658 246 A CB -2.565 16.279 19.000 -0.259 0.000 0.831 246 A HN 0.246 nan 8.150 nan 0.000 0.462 247 P HA 0.067 nan 4.420 nan 0.000 0.244 247 P C -0.085 177.053 177.300 -0.269 0.000 1.211 247 P CA 0.278 63.254 63.100 -0.207 0.000 0.760 247 P CB -0.711 30.903 31.700 -0.144 0.000 0.961 248 C N 1.478 120.511 119.300 -0.444 0.000 2.554 248 C HA 0.043 4.503 4.460 0.001 0.000 0.434 248 C C 1.941 176.452 174.990 -0.799 0.000 1.316 248 C CA -0.464 58.052 59.018 -0.837 0.000 1.671 248 C CB -2.097 25.075 27.740 -0.946 0.000 2.172 248 C HN 0.381 nan 8.230 nan 0.000 0.601 249 D N 1.840 121.987 120.400 -0.422 0.000 2.191 249 D HA -0.344 4.297 4.640 0.001 0.000 0.190 249 D C 1.435 177.616 176.300 -0.199 0.000 1.007 249 D CA 2.484 56.344 54.000 -0.233 0.000 0.865 249 D CB -0.892 39.857 40.800 -0.085 0.000 0.929 249 D HN 0.661 nan 8.370 nan 0.000 0.447 250 Y N 0.285 120.538 120.300 -0.078 0.000 2.040 250 Y HA -0.096 4.454 4.550 0.001 0.000 0.275 250 Y C 2.896 178.756 175.900 -0.068 0.000 1.171 250 Y CA 1.363 59.437 58.100 -0.043 0.000 1.123 250 Y CB -1.339 37.130 38.460 0.015 0.000 0.963 250 Y HN 0.133 nan 8.280 nan 0.000 0.493 251 A N 1.564 124.212 122.820 -0.287 0.000 1.858 251 A HA -0.140 4.181 4.320 0.001 0.000 0.216 251 A C 2.326 179.748 177.584 -0.270 0.000 1.190 251 A CA 2.186 54.075 52.037 -0.248 0.000 0.617 251 A CB -1.271 17.393 19.000 -0.560 0.000 0.827 251 A HN 0.607 nan 8.150 nan 0.000 0.443 252 I N -0.324 120.048 120.570 -0.330 0.000 2.151 252 I HA -0.297 3.873 4.170 0.001 0.000 0.243 252 I C 2.633 178.629 176.117 -0.203 0.000 1.080 252 I CA 1.913 63.058 61.300 -0.258 0.000 1.339 252 I CB -1.140 36.707 38.000 -0.254 0.000 1.039 252 I HN 0.288 nan 8.210 nan 0.000 0.409 253 T N 1.031 115.479 114.554 -0.177 0.000 2.607 253 T HA -0.249 4.102 4.350 0.001 0.000 0.267 253 T C 2.120 176.687 174.700 -0.223 0.000 1.049 253 T CA 1.826 63.833 62.100 -0.155 0.000 1.162 253 T CB -0.537 68.272 68.868 -0.100 0.000 0.863 253 T HN 0.522 nan 8.240 nan 0.000 0.424 254 A N 1.253 123.931 122.820 -0.237 0.000 1.903 254 A HA -0.138 4.182 4.320 0.001 0.000 0.219 254 A C 2.329 179.433 177.584 -0.801 0.000 1.191 254 A CA 1.787 53.556 52.037 -0.447 0.000 0.638 254 A CB -1.028 17.817 19.000 -0.259 0.000 0.823 254 A HN 0.579 nan 8.150 nan 0.000 0.451 255 I N -0.736 119.607 120.570 -0.377 0.000 2.264 255 I HA -0.332 3.838 4.170 0.001 0.000 0.248 255 I C 2.738 178.788 176.117 -0.112 0.000 1.111 255 I CA 1.648 62.909 61.300 -0.065 0.000 1.382 255 I CB -0.514 37.463 38.000 -0.038 0.000 1.060 255 I HN 0.482 nan 8.210 nan 0.000 0.418 256 Q N 0.524 120.211 119.800 -0.189 0.000 2.170 256 Q HA -0.227 4.114 4.340 0.001 0.000 0.203 256 Q C 2.154 178.072 176.000 -0.137 0.000 0.976 256 Q CA 1.355 57.080 55.803 -0.130 0.000 0.858 256 Q CB 0.000 28.662 28.738 -0.127 0.000 0.907 256 Q HN 0.303 nan 8.270 nan 0.000 0.433 257 K N 0.215 120.450 120.400 -0.275 0.000 1.985 257 K HA -0.124 4.197 4.320 0.001 0.000 0.210 257 K C 1.609 178.130 176.600 -0.132 0.000 1.047 257 K CA 1.359 57.491 56.287 -0.259 0.000 0.932 257 K CB -0.292 31.958 32.500 -0.416 0.000 0.716 257 K HN 0.069 nan 8.250 nan 0.000 0.439 258 F N 0.963 120.902 119.950 -0.019 0.000 2.115 258 F HA -0.175 4.353 4.527 0.001 0.000 0.300 258 F C 1.714 177.504 175.800 -0.016 0.000 1.092 258 F CA 1.019 59.009 58.000 -0.016 0.000 1.245 258 F CB -0.901 38.077 39.000 -0.035 0.000 0.995 258 F HN -0.034 nan 8.300 nan 0.000 0.481 259 L N -0.358 120.958 121.223 0.155 0.000 2.633 259 L HA -0.135 4.205 4.340 0.001 0.000 0.235 259 L C 1.733 178.637 176.870 0.056 0.000 1.163 259 L CA 0.843 55.734 54.840 0.084 0.000 0.859 259 L CB -0.569 41.515 42.059 0.042 0.000 0.973 259 L HN 0.276 nan 8.230 nan 0.000 0.451 260 E N -1.362 118.871 120.200 0.054 0.000 2.340 260 E HA 0.026 4.377 4.350 0.001 0.000 0.198 260 E C 0.942 177.580 176.600 0.064 0.000 0.961 260 E CA -0.003 56.422 56.400 0.041 0.000 0.905 260 E CB 0.539 30.249 29.700 0.018 0.000 0.884 260 E HN 0.217 nan 8.360 nan 0.000 0.491 261 T N 0.309 114.917 114.554 0.090 0.000 2.732 261 T HA 0.019 4.370 4.350 0.001 0.000 0.287 261 T C 0.261 175.028 174.700 0.112 0.000 0.993 261 T CA -0.104 62.064 62.100 0.114 0.000 0.966 261 T CB 0.454 69.411 68.868 0.150 0.000 1.047 261 T HN -0.076 nan 8.240 nan 0.000 0.527 262 D N 0.400 120.889 120.400 0.149 0.000 2.395 262 D HA 0.260 4.900 4.640 0.001 0.000 0.213 262 D C 0.313 176.637 176.300 0.041 0.000 1.110 262 D CA -0.006 54.090 54.000 0.161 0.000 0.835 262 D CB 0.076 41.012 40.800 0.227 0.000 0.965 262 D HN 0.401 nan 8.370 nan 0.000 0.505 263 I N 3.211 123.707 120.570 -0.124 0.000 2.598 263 I HA 0.035 4.206 4.170 0.001 0.000 0.284 263 I C -2.000 173.927 176.117 -0.317 0.000 1.140 263 I CA -1.295 59.698 61.300 -0.513 0.000 1.420 263 I CB 0.392 38.211 38.000 -0.301 0.000 1.387 263 I HN -0.324 nan 8.210 nan 0.000 0.553 264 P HA 0.087 nan 4.420 nan 0.000 0.268 264 P C -0.707 176.627 177.300 0.056 0.000 1.204 264 P CA 0.032 63.071 63.100 -0.102 0.000 0.768 264 P CB 0.723 32.349 31.700 -0.123 0.000 0.842 265 V N 4.949 124.925 119.914 0.104 0.000 2.483 265 V HA 0.442 4.562 4.120 0.001 0.000 0.297 265 V C -0.775 175.268 176.094 -0.086 0.000 1.027 265 V CA -0.417 61.886 62.300 0.006 0.000 0.855 265 V CB 1.429 33.208 31.823 -0.073 0.000 0.995 265 V HN 0.382 nan 8.190 nan 0.000 0.424 266 F N 3.708 123.296 119.950 -0.603 0.000 2.518 266 F HA 0.886 5.414 4.527 0.001 0.000 0.323 266 F C 0.231 175.498 175.800 -0.888 0.000 1.129 266 F CA -1.282 56.078 58.000 -1.066 0.000 0.920 266 F CB 1.859 39.672 39.000 -1.978 0.000 1.160 266 F HN 0.546 nan 8.300 nan 0.000 0.440 267 G N 6.315 114.556 108.800 -0.932 0.000 2.542 267 G HA2 0.653 4.613 3.960 0.001 0.000 0.311 267 G HA3 0.653 4.613 3.960 0.001 0.000 0.311 267 G C -1.949 172.422 174.900 -0.882 0.000 1.298 267 G CA -0.574 43.955 45.100 -0.951 0.000 0.973 267 G HN 0.421 nan 8.290 nan 0.000 0.487 268 I N 1.341 121.433 120.570 -0.797 0.000 2.465 268 I HA 0.353 4.523 4.170 0.001 0.000 0.291 268 I C 1.211 177.131 176.117 -0.328 0.000 1.014 268 I CA -0.420 60.596 61.300 -0.473 0.000 1.093 268 I CB 0.714 38.470 38.000 -0.406 0.000 1.267 268 I HN 0.909 nan 8.210 nan 0.000 0.431 269 C N 5.421 124.567 119.300 -0.257 0.000 5.479 269 C HA -0.345 4.115 4.460 0.001 0.000 0.305 269 C C 2.308 177.225 174.990 -0.121 0.000 2.266 269 C CA 1.800 60.705 59.018 -0.188 0.000 2.053 269 C CB -1.622 26.049 27.740 -0.115 0.000 3.233 269 C HN 0.856 nan 8.230 nan 0.000 0.475 270 L N 2.158 123.307 121.223 -0.122 0.000 2.012 270 L HA 0.146 4.487 4.340 0.001 0.000 0.210 270 L C 2.588 179.320 176.870 -0.229 0.000 1.073 270 L CA 3.369 58.111 54.840 -0.162 0.000 0.748 270 L CB -1.229 40.742 42.059 -0.147 0.000 0.891 270 L HN 0.870 nan 8.230 nan 0.000 0.431 271 G N -1.838 106.841 108.800 -0.201 0.000 2.476 271 G HA2 -0.429 3.531 3.960 0.001 0.000 0.218 271 G HA3 -0.429 3.531 3.960 0.001 0.000 0.218 271 G C 1.524 176.268 174.900 -0.260 0.000 1.164 271 G CA 1.228 46.181 45.100 -0.244 0.000 0.768 271 G HN 0.670 nan 8.290 nan 0.000 0.560 272 H N 0.331 119.197 119.070 -0.339 0.000 2.387 272 H HA -0.029 4.528 4.556 0.001 0.000 0.299 272 H C 2.532 177.718 175.328 -0.237 0.000 1.099 272 H CA 2.140 58.019 56.048 -0.282 0.000 1.315 272 H CB -0.142 29.457 29.762 -0.272 0.000 1.380 272 H HN 0.449 nan 8.280 nan 0.000 0.513 273 Q N 0.015 119.607 119.800 -0.347 0.000 2.079 273 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 273 Q C 2.523 178.298 176.000 -0.374 0.000 0.974 273 Q CA 1.451 57.017 55.803 -0.396 0.000 0.840 273 Q CB 0.075 28.658 28.738 -0.259 0.000 0.898 273 Q HN 0.504 nan 8.270 nan 0.000 0.430 274 L N 0.221 121.223 121.223 -0.368 0.000 1.976 274 L HA -0.217 4.124 4.340 0.001 0.000 0.209 274 L C 2.447 179.139 176.870 -0.296 0.000 1.071 274 L CA 0.693 55.311 54.840 -0.371 0.000 0.746 274 L CB -0.691 41.091 42.059 -0.461 0.000 0.890 274 L HN 0.261 nan 8.230 nan 0.000 0.432 275 L N 0.670 121.729 121.223 -0.274 0.000 2.010 275 L HA -0.279 4.062 4.340 0.001 0.000 0.219 275 L C 2.656 179.396 176.870 -0.217 0.000 1.077 275 L CA 2.303 57.013 54.840 -0.217 0.000 0.773 275 L CB -0.868 41.070 42.059 -0.202 0.000 0.892 275 L HN 0.210 nan 8.230 nan 0.000 0.436 276 A N -0.661 121.982 122.820 -0.296 0.000 1.917 276 A HA -0.213 4.108 4.320 0.001 0.000 0.219 276 A C 2.296 179.762 177.584 -0.198 0.000 1.182 276 A CA 2.182 54.066 52.037 -0.255 0.000 0.633 276 A CB -0.993 17.798 19.000 -0.348 0.000 0.819 276 A HN 0.566 nan 8.150 nan 0.000 0.448 277 L N -0.869 120.219 121.223 -0.225 0.000 1.970 277 L HA -0.250 4.090 4.340 0.001 0.000 0.212 277 L C 3.104 179.876 176.870 -0.164 0.000 1.071 277 L CA 1.332 56.054 54.840 -0.197 0.000 0.751 277 L CB -0.668 41.249 42.059 -0.236 0.000 0.889 277 L HN 0.447 nan 8.230 nan 0.000 0.432 278 A N -0.890 121.827 122.820 -0.171 0.000 2.076 278 A HA -0.174 4.147 4.320 0.001 0.000 0.220 278 A C 2.228 179.752 177.584 -0.101 0.000 1.160 278 A CA 2.003 53.957 52.037 -0.138 0.000 0.653 278 A CB -0.451 18.467 19.000 -0.137 0.000 0.801 278 A HN 0.451 nan 8.150 nan 0.000 0.455 279 S N -1.715 113.926 115.700 -0.099 0.000 2.605 279 S HA 0.392 4.862 4.470 0.001 0.000 0.217 279 S C 1.293 175.856 174.600 -0.062 0.000 0.958 279 S CA 0.656 58.816 58.200 -0.066 0.000 0.919 279 S CB 0.166 63.334 63.200 -0.052 0.000 0.780 279 S HN 1.610 nan 8.310 nan 0.000 0.507 280 G N 1.160 109.913 108.800 -0.078 0.000 2.157 280 G HA2 -0.155 3.805 3.960 0.001 0.000 0.239 280 G HA3 -0.155 3.805 3.960 0.001 0.000 0.239 280 G C 0.189 175.046 174.900 -0.071 0.000 0.982 280 G CA -0.099 44.960 45.100 -0.069 0.000 0.650 280 G HN 0.812 nan 8.290 nan 0.000 0.527 281 A N -0.445 122.322 122.820 -0.088 0.000 2.259 281 A HA 0.806 5.127 4.320 0.001 0.000 0.278 281 A C 0.438 177.965 177.584 -0.096 0.000 1.107 281 A CA 0.148 52.133 52.037 -0.086 0.000 0.828 281 A CB 0.653 19.596 19.000 -0.095 0.000 1.111 281 A HN 0.374 nan 8.150 nan 0.000 0.498 282 K N -0.113 120.238 120.400 -0.082 0.000 2.203 282 K HA 0.555 4.875 4.320 0.001 0.000 0.251 282 K C -0.481 176.071 176.600 -0.080 0.000 0.944 282 K CA -0.376 55.864 56.287 -0.079 0.000 0.829 282 K CB 1.893 34.360 32.500 -0.055 0.000 1.125 282 K HN 0.839 nan 8.250 nan 0.000 0.430 283 T N -1.468 113.037 114.554 -0.083 0.000 2.888 283 T HA 0.662 5.013 4.350 0.001 0.000 0.284 283 T C -0.145 174.559 174.700 0.006 0.000 1.017 283 T CA -0.794 61.272 62.100 -0.057 0.000 1.022 283 T CB 1.202 70.007 68.868 -0.105 0.000 1.013 283 T HN 0.348 nan 8.240 nan 0.000 0.465 284 V N -0.474 119.477 119.914 0.061 0.000 3.074 284 V HA 0.761 4.882 4.120 0.001 0.000 0.314 284 V C -0.592 175.617 176.094 0.191 0.000 1.117 284 V CA -1.334 61.020 62.300 0.090 0.000 1.014 284 V CB 1.876 33.712 31.823 0.020 0.000 1.057 284 V HN 1.183 nan 8.190 nan 0.000 0.438 285 K N 2.362 122.828 120.400 0.110 0.000 2.206 285 K HA 0.573 4.894 4.320 0.001 0.000 0.264 285 K C -0.547 175.911 176.600 -0.236 0.000 0.967 285 K CA -0.730 55.462 56.287 -0.158 0.000 0.844 285 K CB 1.614 33.953 32.500 -0.269 0.000 1.099 285 K HN 0.887 nan 8.250 nan 0.000 0.441 286 M N 3.692 123.075 119.600 -0.361 0.000 2.243 286 M HA 0.026 4.506 4.480 0.001 0.000 0.341 286 M C 1.470 177.601 176.300 -0.281 0.000 1.130 286 M CA 0.312 55.413 55.300 -0.332 0.000 1.162 286 M CB 1.024 33.349 32.600 -0.458 0.000 1.497 286 M HN 0.706 nan 8.290 nan 0.000 0.456 287 K N 2.041 122.289 120.400 -0.254 0.000 2.034 287 K HA -0.214 4.106 4.320 0.001 0.000 0.214 287 K C 0.924 177.518 176.600 -0.010 0.000 1.051 287 K CA 2.463 58.674 56.287 -0.127 0.000 0.931 287 K CB 0.056 32.498 32.500 -0.096 0.000 0.715 287 K HN 0.728 nan 8.250 nan 0.000 0.446 288 F N -3.425 116.480 119.950 -0.075 0.000 2.938 288 F HA 0.442 4.970 4.527 0.001 0.000 0.370 288 F C 0.388 176.118 175.800 -0.116 0.000 0.981 288 F CA 0.070 58.032 58.000 -0.064 0.000 1.108 288 F CB 0.398 39.416 39.000 0.031 0.000 1.086 288 F HN 0.184 nan 8.300 nan 0.000 0.569 289 G N 1.042 109.591 108.800 -0.419 0.000 2.627 289 G HA2 -0.074 3.887 3.960 0.001 0.000 0.214 289 G HA3 -0.074 3.887 3.960 0.001 0.000 0.214 289 G C -1.369 173.277 174.900 -0.425 0.000 1.331 289 G CA -0.463 44.309 45.100 -0.547 0.000 0.891 289 G HN 0.775 nan 8.290 nan 0.000 0.539 290 H N 0.211 118.742 119.070 -0.897 0.000 2.860 290 H HA 0.557 5.113 4.556 0.001 0.000 0.312 290 H C -0.983 173.869 175.328 -0.792 0.000 0.995 290 H CA -0.562 55.125 56.048 -0.602 0.000 1.311 290 H CB 1.191 30.573 29.762 -0.632 0.000 1.478 290 H HN 0.582 nan 8.280 nan 0.000 0.508 291 H N 2.284 121.396 119.070 0.070 0.000 3.108 291 H HA 0.510 5.066 4.556 0.001 0.000 0.301 291 H C 0.050 175.449 175.328 0.119 0.000 1.139 291 H CA -0.483 55.606 56.048 0.067 0.000 1.552 291 H CB 1.613 31.389 29.762 0.024 0.000 1.663 291 H HN 0.909 nan 8.280 nan 0.000 0.517 292 G N 0.028 108.959 108.800 0.217 0.000 2.340 292 G HA2 0.421 4.382 3.960 0.001 0.000 0.299 292 G HA3 0.421 4.382 3.960 0.001 0.000 0.299 292 G C -0.331 174.663 174.900 0.157 0.000 1.291 292 G CA -0.244 44.980 45.100 0.206 0.000 0.841 292 G HN 0.559 nan 8.290 nan 0.000 0.500 293 G N -0.489 108.399 108.800 0.148 0.000 4.424 293 G HA2 0.398 4.358 3.960 0.001 0.000 0.287 293 G HA3 0.398 4.358 3.960 0.001 0.000 0.287 293 G C 0.246 175.209 174.900 0.105 0.000 1.023 293 G CA 0.646 45.812 45.100 0.110 0.000 0.790 293 G HN 1.071 nan 8.290 nan 0.000 0.468 294 N N -0.983 117.799 118.700 0.137 0.000 2.307 294 N HA 0.096 4.836 4.740 0.001 0.000 0.248 294 N C -0.600 174.927 175.510 0.028 0.000 1.322 294 N CA -0.622 52.491 53.050 0.104 0.000 0.861 294 N CB -0.632 37.945 38.487 0.150 0.000 1.303 294 N HN 0.314 nan 8.380 nan 0.000 0.498 295 H N 2.379 121.385 119.070 -0.107 0.000 2.800 295 H HA 0.284 4.841 4.556 0.001 0.000 0.291 295 H C -2.243 172.820 175.328 -0.443 0.000 1.076 295 H CA -1.444 54.340 56.048 -0.440 0.000 1.452 295 H CB 1.109 30.719 29.762 -0.252 0.000 1.461 295 H HN 0.094 nan 8.280 nan 0.000 0.488 296 P HA 0.023 nan 4.420 nan 0.000 0.276 296 P C -0.995 176.264 177.300 -0.067 0.000 1.243 296 P CA -0.083 62.848 63.100 -0.281 0.000 0.768 296 P CB 1.316 32.791 31.700 -0.375 0.000 0.856 297 V N 4.680 124.620 119.914 0.044 0.000 2.588 297 V HA 0.330 4.450 4.120 0.001 0.000 0.304 297 V C 0.357 176.545 176.094 0.157 0.000 1.042 297 V CA -0.781 61.595 62.300 0.127 0.000 0.877 297 V CB 2.114 34.054 31.823 0.195 0.000 0.996 297 V HN 0.438 nan 8.190 nan 0.000 0.425 298 K N 2.973 123.464 120.400 0.151 0.000 2.201 298 K HA 0.276 4.597 4.320 0.001 0.000 0.278 298 K C -0.396 176.300 176.600 0.160 0.000 1.027 298 K CA -0.514 55.851 56.287 0.130 0.000 0.909 298 K CB 0.873 33.420 32.500 0.079 0.000 1.062 298 K HN 0.726 nan 8.250 nan 0.000 0.465 299 D N 5.037 125.499 120.400 0.103 0.000 2.393 299 D HA -0.019 4.621 4.640 0.001 0.000 0.232 299 D C 1.186 177.419 176.300 -0.112 0.000 1.192 299 D CA -0.365 53.566 54.000 -0.115 0.000 0.882 299 D CB 0.987 41.754 40.800 -0.055 0.000 1.038 299 D HN 0.407 nan 8.370 nan 0.000 0.499 300 V N 2.199 122.035 119.914 -0.131 0.000 2.407 300 V HA -0.201 3.920 4.120 0.001 0.000 0.248 300 V C 1.832 177.882 176.094 -0.073 0.000 1.055 300 V CA 1.418 63.678 62.300 -0.066 0.000 1.049 300 V CB -0.661 31.139 31.823 -0.037 0.000 0.662 300 V HN 0.404 nan 8.190 nan 0.000 0.455 301 E N 0.648 120.779 120.200 -0.115 0.000 2.038 301 E HA -0.216 4.134 4.350 0.001 0.000 0.195 301 E C 2.285 178.840 176.600 -0.075 0.000 1.000 301 E CA 2.065 58.406 56.400 -0.097 0.000 0.803 301 E CB -0.182 29.442 29.700 -0.127 0.000 0.750 301 E HN 0.656 nan 8.360 nan 0.000 0.448 302 K N -0.225 120.128 120.400 -0.077 0.000 2.314 302 K HA 0.017 4.337 4.320 0.001 0.000 0.198 302 K C 0.432 177.015 176.600 -0.029 0.000 1.045 302 K CA 0.391 56.648 56.287 -0.050 0.000 0.988 302 K CB 0.239 32.711 32.500 -0.046 0.000 0.783 302 K HN 0.000 nan 8.250 nan 0.000 0.484 303 N N 0.405 119.089 118.700 -0.027 0.000 2.758 303 N HA -0.142 4.598 4.740 0.001 0.000 0.248 303 N C -1.149 174.363 175.510 0.003 0.000 1.076 303 N CA 0.773 53.818 53.050 -0.008 0.000 0.696 303 N CB -1.318 37.165 38.487 -0.007 0.000 0.979 303 N HN 0.112 nan 8.380 nan 0.000 0.550 304 V N -3.124 116.796 119.914 0.009 0.000 2.864 304 V HA 0.882 5.003 4.120 0.001 0.000 0.314 304 V C 0.435 176.554 176.094 0.042 0.000 1.073 304 V CA -0.951 61.362 62.300 0.021 0.000 0.956 304 V CB 2.327 34.160 31.823 0.017 0.000 1.023 304 V HN -0.053 nan 8.190 nan 0.000 0.435 305 V N 4.880 124.817 119.914 0.039 0.000 2.472 305 V HA 0.571 4.692 4.120 0.001 0.000 0.290 305 V C 0.227 176.351 176.094 0.050 0.000 1.037 305 V CA -0.415 61.913 62.300 0.046 0.000 0.908 305 V CB 1.474 33.313 31.823 0.026 0.000 0.985 305 V HN 0.977 nan 8.190 nan 0.000 0.454 306 M N 5.032 124.673 119.600 0.069 0.000 2.456 306 M HA 0.631 5.112 4.480 0.001 0.000 0.324 306 M C -1.296 175.033 176.300 0.049 0.000 1.124 306 M CA -0.788 54.549 55.300 0.063 0.000 0.959 306 M CB 2.165 34.814 32.600 0.080 0.000 1.692 306 M HN 0.219 nan 8.290 nan 0.000 0.444 307 I N 3.227 123.820 120.570 0.038 0.000 2.304 307 I HA 0.364 4.534 4.170 0.001 0.000 0.291 307 I C 0.520 176.672 176.117 0.059 0.000 1.018 307 I CA 0.056 61.372 61.300 0.027 0.000 1.260 307 I CB 0.817 38.830 38.000 0.023 0.000 1.390 307 I HN 0.848 nan 8.210 nan 0.000 0.475 308 T N 2.698 117.297 114.554 0.075 0.000 2.926 308 T HA 0.871 5.221 4.350 0.001 0.000 0.289 308 T C -0.309 174.452 174.700 0.102 0.000 1.054 308 T CA -0.945 61.222 62.100 0.112 0.000 1.015 308 T CB 2.205 71.168 68.868 0.159 0.000 1.167 308 T HN 0.587 nan 8.240 nan 0.000 0.526 309 A N 1.604 124.486 122.820 0.104 0.000 2.276 309 A HA 0.675 4.995 4.320 0.001 0.000 0.316 309 A C -0.254 177.334 177.584 0.006 0.000 1.229 309 A CA -0.692 51.385 52.037 0.067 0.000 0.851 309 A CB 0.520 19.562 19.000 0.070 0.000 1.165 309 A HN 0.662 nan 8.150 nan 0.000 0.513 310 Q N 1.316 121.106 119.800 -0.017 0.000 2.353 310 Q HA 0.437 4.777 4.340 0.001 0.000 0.268 310 Q C -1.404 174.546 176.000 -0.084 0.000 1.045 310 Q CA -0.464 55.318 55.803 -0.035 0.000 0.811 310 Q CB 1.948 30.680 28.738 -0.010 0.000 1.305 310 Q HN 0.784 nan 8.270 nan 0.000 0.447 311 N N 1.359 119.980 118.700 -0.132 0.000 2.673 311 N HA 0.171 4.911 4.740 0.001 0.000 0.265 311 N C -1.461 173.984 175.510 -0.107 0.000 1.709 311 N CA -0.478 52.489 53.050 -0.139 0.000 0.792 311 N CB 0.506 38.862 38.487 -0.219 0.000 1.286 311 N HN 0.598 nan 8.380 nan 0.000 0.506 312 H N -3.528 115.294 119.070 -0.412 0.000 2.980 312 H HA 0.744 5.300 4.556 0.001 0.000 0.367 312 H C 0.316 175.445 175.328 -0.331 0.000 1.206 312 H CA -1.276 54.623 56.048 -0.250 0.000 1.126 312 H CB 1.594 31.255 29.762 -0.168 0.000 1.838 312 H HN 0.035 nan 8.280 nan 0.000 0.552 313 G N 0.392 109.095 108.800 -0.162 0.000 3.274 313 G HA2 0.241 4.201 3.960 0.001 0.000 0.250 313 G HA3 0.241 4.201 3.960 0.001 0.000 0.250 313 G C -0.805 173.759 174.900 -0.560 0.000 1.024 313 G CA -0.053 44.824 45.100 -0.372 0.000 0.840 313 G HN 0.355 nan 8.290 nan 0.000 0.522 314 F N 0.069 119.986 119.950 -0.056 0.000 2.618 314 F HA 0.826 5.353 4.527 0.001 0.000 0.332 314 F C 0.251 176.055 175.800 0.006 0.000 1.061 314 F CA -0.932 57.038 58.000 -0.050 0.000 0.974 314 F CB 2.416 41.381 39.000 -0.058 0.000 1.310 314 F HN 0.094 nan 8.300 nan 0.000 0.491 315 A N 0.125 123.049 122.820 0.173 0.000 2.612 315 A HA 0.671 4.991 4.320 0.001 0.000 0.293 315 A C -1.873 175.726 177.584 0.025 0.000 1.075 315 A CA -0.746 51.337 52.037 0.076 0.000 0.680 315 A CB 0.978 19.992 19.000 0.025 0.000 1.279 315 A HN 0.447 nan 8.150 nan 0.000 0.411 316 V N 2.198 122.108 119.914 -0.006 0.000 2.470 316 V HA 0.198 4.318 4.120 0.001 0.000 0.276 316 V C 0.157 176.242 176.094 -0.015 0.000 1.040 316 V CA 0.016 62.287 62.300 -0.049 0.000 1.008 316 V CB 1.008 32.764 31.823 -0.111 0.000 0.990 316 V HN 0.863 nan 8.190 nan 0.000 0.477 317 D N 3.709 124.095 120.400 -0.023 0.000 2.343 317 D HA 0.022 4.663 4.640 0.001 0.000 0.255 317 D C 1.087 177.384 176.300 -0.005 0.000 1.187 317 D CA 0.146 54.139 54.000 -0.010 0.000 0.875 317 D CB 1.079 41.870 40.800 -0.014 0.000 1.136 317 D HN 0.719 nan 8.370 nan 0.000 0.469 318 E N 3.166 123.372 120.200 0.011 0.000 2.110 318 E HA -0.217 4.134 4.350 0.001 0.000 0.193 318 E C 1.577 178.184 176.600 0.011 0.000 0.988 318 E CA 0.925 57.337 56.400 0.019 0.000 0.804 318 E CB 0.043 29.764 29.700 0.034 0.000 0.745 318 E HN 0.610 nan 8.360 nan 0.000 0.458 319 A N 0.506 123.331 122.820 0.007 0.000 2.070 319 A HA -0.141 4.179 4.320 0.001 0.000 0.220 319 A C 2.207 179.790 177.584 -0.002 0.000 1.159 319 A CA 1.921 53.960 52.037 0.004 0.000 0.656 319 A CB -0.637 18.365 19.000 0.003 0.000 0.800 319 A HN 0.430 nan 8.150 nan 0.000 0.453 320 T N -3.293 111.255 114.554 -0.009 0.000 3.145 320 T HA 0.403 4.753 4.350 0.001 0.000 0.255 320 T C 0.201 174.890 174.700 -0.019 0.000 1.039 320 T CA -0.421 61.669 62.100 -0.016 0.000 0.928 320 T CB -0.447 68.406 68.868 -0.025 0.000 1.029 320 T HN 0.017 nan 8.240 nan 0.000 0.554 321 L N 3.878 125.095 121.223 -0.011 0.000 2.534 321 L HA 0.346 4.686 4.340 0.001 0.000 0.271 321 L C -2.011 174.856 176.870 -0.006 0.000 1.178 321 L CA -1.688 53.147 54.840 -0.008 0.000 0.907 321 L CB 0.184 42.247 42.059 0.007 0.000 1.164 321 L HN 0.098 nan 8.230 nan 0.000 0.482 322 P HA 0.044 nan 4.420 nan 0.000 0.269 322 P C -0.156 177.147 177.300 0.005 0.000 1.217 322 P CA -0.136 62.960 63.100 -0.007 0.000 0.783 322 P CB 0.618 32.310 31.700 -0.013 0.000 0.898 323 A N 1.986 124.809 122.820 0.006 0.000 2.235 323 A HA -0.095 4.226 4.320 0.001 0.000 0.208 323 A C 1.299 178.895 177.584 0.020 0.000 1.172 323 A CA 0.839 52.883 52.037 0.012 0.000 0.786 323 A CB -1.324 17.681 19.000 0.008 0.000 0.804 323 A HN 0.785 nan 8.150 nan 0.000 0.479 324 N N -0.958 117.756 118.700 0.023 0.000 2.322 324 N HA 0.243 4.984 4.740 0.001 0.000 0.194 324 N C -0.301 175.243 175.510 0.056 0.000 1.126 324 N CA -0.171 52.900 53.050 0.036 0.000 0.845 324 N CB 0.167 38.672 38.487 0.030 0.000 0.976 324 N HN 0.310 nan 8.380 nan 0.000 0.475 325 L N 2.070 123.323 121.223 0.049 0.000 2.345 325 L HA 0.347 4.687 4.340 0.001 0.000 0.274 325 L C -0.275 176.641 176.870 0.077 0.000 0.999 325 L CA -0.913 53.969 54.840 0.070 0.000 0.849 325 L CB 1.516 43.600 42.059 0.042 0.000 1.220 325 L HN 0.255 nan 8.230 nan 0.000 0.422 326 R N 3.526 124.091 120.500 0.108 0.000 2.308 326 R HA 0.453 4.793 4.340 0.001 0.000 0.305 326 R C -1.080 175.292 176.300 0.120 0.000 1.053 326 R CA -0.546 55.609 56.100 0.091 0.000 0.957 326 R CB 1.475 31.814 30.300 0.064 0.000 1.022 326 R HN 0.307 nan 8.270 nan 0.000 0.461 327 V N 4.652 124.620 119.914 0.091 0.000 2.508 327 V HA 0.019 4.139 4.120 0.001 0.000 0.281 327 V C 1.377 177.532 176.094 0.102 0.000 1.041 327 V CA 0.533 62.898 62.300 0.109 0.000 1.016 327 V CB 1.145 33.017 31.823 0.080 0.000 0.984 327 V HN 1.098 nan 8.190 nan 0.000 0.478 328 T N 1.047 115.696 114.554 0.159 0.000 3.000 328 T HA 0.223 4.573 4.350 0.001 0.000 0.248 328 T C 0.378 174.987 174.700 -0.152 0.000 1.034 328 T CA 0.202 62.331 62.100 0.047 0.000 1.060 328 T CB 0.146 69.132 68.868 0.196 0.000 0.983 328 T HN 0.668 nan 8.240 nan 0.000 0.482 329 H N -0.116 119.049 119.070 0.158 0.000 2.996 329 H HA 0.779 5.335 4.556 0.001 0.000 0.368 329 H C -1.195 174.199 175.328 0.110 0.000 1.185 329 H CA -0.820 55.322 56.048 0.158 0.000 1.160 329 H CB 1.881 31.810 29.762 0.278 0.000 1.820 329 H HN 0.075 nan 8.280 nan 0.000 0.547 330 K N 0.495 121.029 120.400 0.223 0.000 2.469 330 K HA 0.470 4.790 4.320 0.001 0.000 0.254 330 K C -0.687 175.999 176.600 0.143 0.000 0.939 330 K CA -0.942 55.434 56.287 0.149 0.000 0.812 330 K CB 2.751 35.320 32.500 0.114 0.000 1.301 330 K HN 0.486 nan 8.250 nan 0.000 0.433 331 S N 1.853 117.638 115.700 0.142 0.000 2.510 331 S HA 0.088 4.559 4.470 0.001 0.000 0.279 331 S C 0.766 175.462 174.600 0.161 0.000 1.284 331 S CA -0.428 57.881 58.200 0.182 0.000 1.059 331 S CB 0.277 63.670 63.200 0.320 0.000 0.901 331 S HN 0.498 nan 8.310 nan 0.000 0.491 332 L N 5.767 127.045 121.223 0.092 0.000 2.418 332 L HA 0.245 4.585 4.340 0.001 0.000 0.218 332 L C 1.422 178.376 176.870 0.140 0.000 1.125 332 L CA 1.055 55.934 54.840 0.065 0.000 0.835 332 L CB -0.677 41.381 42.059 -0.001 0.000 0.953 332 L HN 0.679 nan 8.230 nan 0.000 0.454 333 F N 0.428 120.377 119.950 -0.001 0.000 2.149 333 F HA -0.067 4.461 4.527 0.001 0.000 0.294 333 F C 1.904 177.720 175.800 0.026 0.000 1.095 333 F CA 1.266 59.208 58.000 -0.098 0.000 1.276 333 F CB -0.435 38.311 39.000 -0.423 0.000 1.023 333 F HN 0.337 nan 8.300 nan 0.000 0.480 334 D N -3.034 117.564 120.400 0.331 0.000 2.520 334 D HA 0.225 4.866 4.640 0.001 0.000 0.223 334 D C 1.523 177.931 176.300 0.179 0.000 1.186 334 D CA 0.713 54.855 54.000 0.236 0.000 0.821 334 D CB -0.015 40.932 40.800 0.245 0.000 1.072 334 D HN 0.288 nan 8.370 nan 0.000 0.518 335 G N 0.692 109.598 108.800 0.177 0.000 2.162 335 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 335 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 335 G C 0.537 175.509 174.900 0.120 0.000 0.976 335 G CA 0.695 45.871 45.100 0.128 0.000 0.655 335 G HN 0.852 nan 8.290 nan 0.000 0.533 336 T N -1.309 113.339 114.554 0.156 0.000 2.868 336 T HA 0.604 4.954 4.350 0.001 0.000 0.292 336 T C 0.593 175.358 174.700 0.108 0.000 1.028 336 T CA -0.511 61.663 62.100 0.123 0.000 1.059 336 T CB 2.055 70.996 68.868 0.122 0.000 0.991 336 T HN 0.886 nan 8.240 nan 0.000 0.531 337 L N 2.408 123.677 121.223 0.078 0.000 2.513 337 L HA 0.178 4.519 4.340 0.001 0.000 0.272 337 L C 1.102 177.985 176.870 0.022 0.000 1.187 337 L CA 0.760 55.647 54.840 0.079 0.000 0.895 337 L CB 0.137 42.251 42.059 0.091 0.000 1.147 337 L HN 0.748 nan 8.230 nan 0.000 0.483 338 Q N 3.432 123.236 119.800 0.007 0.000 2.210 338 Q HA 0.378 4.719 4.340 0.001 0.000 0.252 338 Q C 0.219 176.076 176.000 -0.238 0.000 0.811 338 Q CA 0.505 56.170 55.803 -0.229 0.000 0.953 338 Q CB 1.561 30.200 28.738 -0.166 0.000 1.136 338 Q HN 0.804 nan 8.270 nan 0.000 0.491 339 G N 1.302 110.199 108.800 0.163 0.000 2.690 339 G HA2 0.700 4.661 3.960 0.001 0.000 0.293 339 G HA3 0.700 4.661 3.960 0.001 0.000 0.293 339 G C -1.129 174.007 174.900 0.394 0.000 1.399 339 G CA -0.537 44.795 45.100 0.387 0.000 0.890 339 G HN 0.107 nan 8.290 nan 0.000 0.485 340 I N -1.831 118.991 120.570 0.420 0.000 2.908 340 I HA 0.677 4.847 4.170 0.001 0.000 0.300 340 I C -2.047 174.297 176.117 0.378 0.000 1.385 340 I CA -1.126 60.373 61.300 0.331 0.000 1.004 340 I CB 2.841 40.979 38.000 0.230 0.000 1.309 340 I HN 0.586 nan 8.210 nan 0.000 0.449 341 H N 3.042 122.252 119.070 0.233 0.000 2.806 341 H HA 0.525 5.082 4.556 0.001 0.000 0.367 341 H C -1.208 174.209 175.328 0.147 0.000 1.136 341 H CA -0.745 55.448 56.048 0.241 0.000 1.178 341 H CB 2.676 32.562 29.762 0.207 0.000 1.718 341 H HN 0.548 nan 8.280 nan 0.000 0.540 342 R N 1.804 122.576 120.500 0.453 0.000 2.347 342 R HA 0.062 4.402 4.340 0.001 0.000 0.304 342 R C 1.100 177.570 176.300 0.283 0.000 1.072 342 R CA 0.212 56.480 56.100 0.279 0.000 0.980 342 R CB 0.507 30.924 30.300 0.195 0.000 0.986 342 R HN 0.808 nan 8.270 nan 0.000 0.448 343 T N -2.033 112.604 114.554 0.139 0.000 3.072 343 T HA -0.098 4.252 4.350 0.001 0.000 0.266 343 T C 0.793 175.526 174.700 0.055 0.000 1.127 343 T CA 1.093 63.231 62.100 0.064 0.000 1.107 343 T CB 0.060 68.951 68.868 0.038 0.000 0.910 343 T HN 0.585 nan 8.240 nan 0.000 0.513 344 D N -0.681 119.767 120.400 0.080 0.000 2.469 344 D HA 0.181 4.821 4.640 0.001 0.000 0.213 344 D C 0.399 176.750 176.300 0.084 0.000 1.135 344 D CA -0.242 53.798 54.000 0.066 0.000 0.834 344 D CB 0.412 41.242 40.800 0.050 0.000 1.009 344 D HN 0.196 nan 8.370 nan 0.000 0.507 345 K N 0.706 121.180 120.400 0.123 0.000 2.512 345 K HA 0.346 4.666 4.320 0.001 0.000 0.263 345 K C -2.834 173.880 176.600 0.190 0.000 0.966 345 K CA -1.656 54.707 56.287 0.127 0.000 0.851 345 K CB 2.507 35.066 32.500 0.099 0.000 1.395 345 K HN -0.242 nan 8.250 nan 0.000 0.440 346 P HA 0.173 nan 4.420 nan 0.000 0.226 346 P C -1.175 176.207 177.300 0.136 0.000 1.783 346 P CA -0.055 63.141 63.100 0.160 0.000 0.980 346 P CB -0.199 31.544 31.700 0.071 0.000 1.967 347 A N 2.376 125.272 122.820 0.126 0.000 2.437 347 A HA 0.764 5.085 4.320 0.001 0.000 0.293 347 A C -0.975 176.582 177.584 -0.045 0.000 1.038 347 A CA -0.627 51.448 52.037 0.063 0.000 0.708 347 A CB 1.169 20.192 19.000 0.039 0.000 1.251 347 A HN 0.311 nan 8.150 nan 0.000 0.409 348 F N 0.524 120.291 119.950 -0.305 0.000 2.686 348 F HA 0.890 5.417 4.527 0.001 0.000 0.311 348 F C -0.343 175.501 175.800 0.073 0.000 1.128 348 F CA -0.302 57.545 58.000 -0.254 0.000 0.946 348 F CB 1.606 40.254 39.000 -0.586 0.000 1.336 348 F HN 0.964 nan 8.300 nan 0.000 0.457 349 S N 1.132 116.839 115.700 0.012 0.000 2.565 349 S HA 0.759 5.230 4.470 0.001 0.000 0.269 349 S C -2.133 172.609 174.600 0.237 0.000 1.153 349 S CA -0.685 57.520 58.200 0.009 0.000 0.835 349 S CB 2.116 65.310 63.200 -0.010 0.000 1.122 349 S HN 1.121 nan 8.310 nan 0.000 0.462 350 F N 1.602 121.448 119.950 -0.174 0.000 2.547 350 F HA 0.599 5.126 4.527 0.001 0.000 0.316 350 F C 1.022 176.452 175.800 -0.615 0.000 1.121 350 F CA -0.849 56.927 58.000 -0.373 0.000 0.911 350 F CB 2.465 41.374 39.000 -0.150 0.000 1.179 350 F HN 0.801 nan 8.300 nan 0.000 0.443 351 Q N 3.636 122.526 119.800 -1.517 0.000 2.079 351 Q HA 0.162 4.503 4.340 0.001 0.000 0.200 351 Q C 1.006 176.439 176.000 -0.945 0.000 0.974 351 Q CA 1.669 56.734 55.803 -1.231 0.000 0.840 351 Q CB -0.524 27.556 28.738 -1.096 0.000 0.898 351 Q HN 0.856 nan 8.270 nan 0.000 0.430 352 G N -1.105 106.897 108.800 -1.330 0.000 2.563 352 G HA2 0.174 4.134 3.960 0.001 0.000 0.283 352 G HA3 0.174 4.134 3.960 0.001 0.000 0.283 352 G C -0.995 174.022 174.900 0.194 0.000 1.309 352 G CA -0.488 44.360 45.100 -0.420 0.000 1.022 352 G HN 0.483 nan 8.290 nan 0.000 0.501 353 H N 1.178 120.331 119.070 0.138 0.000 2.683 353 H HA 0.220 4.776 4.556 0.001 0.000 0.270 353 H C -1.896 173.553 175.328 0.201 0.000 1.201 353 H CA -1.510 54.642 56.048 0.174 0.000 1.277 353 H CB 0.915 30.740 29.762 0.105 0.000 1.400 353 H HN 0.237 nan 8.280 nan 0.000 0.504 354 P HA -0.104 nan 4.420 nan 0.000 0.268 354 P C 0.034 177.372 177.300 0.064 0.000 1.189 354 P CA 0.662 63.872 63.100 0.184 0.000 0.771 354 P CB 1.345 33.221 31.700 0.292 0.000 0.822 355 E N -0.368 119.818 120.200 -0.022 0.000 2.393 355 E HA 0.598 4.949 4.350 0.001 0.000 0.273 355 E C -1.116 175.427 176.600 -0.096 0.000 0.918 355 E CA -1.150 55.223 56.400 -0.046 0.000 0.773 355 E CB 2.525 32.233 29.700 0.014 0.000 1.275 355 E HN 0.449 nan 8.360 nan 0.000 0.451 356 A N 1.073 123.848 122.820 -0.075 0.000 2.331 356 A HA 0.267 4.588 4.320 0.001 0.000 0.283 356 A C 0.790 178.373 177.584 -0.001 0.000 1.142 356 A CA 0.129 52.132 52.037 -0.057 0.000 0.812 356 A CB 1.173 20.152 19.000 -0.036 0.000 1.074 356 A HN 0.554 nan 8.150 nan 0.000 0.497 357 S N 2.206 117.904 115.700 -0.002 0.000 2.404 357 S HA 0.162 4.632 4.470 0.001 0.000 0.223 357 S C -0.433 174.188 174.600 0.035 0.000 1.040 357 S CA 0.720 58.932 58.200 0.020 0.000 0.957 357 S CB -0.949 62.258 63.200 0.013 0.000 0.826 357 S HN 0.768 nan 8.310 nan 0.000 0.491 364 A N -0.311 122.528 122.820 0.030 0.000 2.905 364 A HA -0.129 4.192 4.320 0.001 0.000 0.260 364 A C -0.485 177.183 177.584 0.140 0.000 1.398 364 A CA 1.388 53.474 52.037 0.081 0.000 0.840 364 A CB -2.361 16.674 19.000 0.057 0.000 1.059 364 A HN 0.543 nan 8.150 nan 0.000 0.647 365 P HA -0.126 nan 4.420 nan 0.000 0.216 365 P C 1.631 178.997 177.300 0.109 0.000 1.150 365 P CA 1.349 64.491 63.100 0.070 0.000 0.837 365 P CB -0.049 31.670 31.700 0.032 0.000 0.786 366 L N -2.474 118.846 121.223 0.162 0.000 2.005 366 L HA -0.131 4.210 4.340 0.001 0.000 0.207 366 L C 2.560 179.516 176.870 0.142 0.000 1.072 366 L CA 1.414 56.386 54.840 0.220 0.000 0.744 366 L CB -1.023 41.180 42.059 0.241 0.000 0.895 366 L HN -0.151 nan 8.230 nan 0.000 0.433 367 F N 0.754 120.751 119.950 0.078 0.000 2.069 367 F HA -0.274 4.254 4.527 0.001 0.000 0.298 367 F C 2.479 178.343 175.800 0.107 0.000 1.113 367 F CA 1.659 59.729 58.000 0.117 0.000 1.214 367 F CB -0.604 38.483 39.000 0.145 0.000 0.978 367 F HN 0.182 nan 8.300 nan 0.000 0.474 368 D N -1.561 118.995 120.400 0.260 0.000 2.182 368 D HA -0.218 4.422 4.640 0.001 0.000 0.201 368 D C 2.021 178.380 176.300 0.099 0.000 0.986 368 D CA 1.458 55.548 54.000 0.149 0.000 0.847 368 D CB -0.562 40.310 40.800 0.121 0.000 0.942 368 D HN 0.339 nan 8.370 nan 0.000 0.467 369 H N 0.408 119.446 119.070 -0.054 0.000 2.326 369 H HA -0.131 4.426 4.556 0.001 0.000 0.301 369 H C 1.829 177.080 175.328 -0.128 0.000 1.081 369 H CA 1.065 57.004 56.048 -0.181 0.000 1.334 369 H CB -0.681 28.815 29.762 -0.444 0.000 1.385 369 H HN 0.010 nan 8.280 nan 0.000 0.504 370 F N 1.057 120.827 119.950 -0.299 0.000 2.065 370 F HA -0.215 4.313 4.527 0.001 0.000 0.298 370 F C 2.256 177.891 175.800 -0.275 0.000 1.112 370 F CA 1.250 59.060 58.000 -0.317 0.000 1.212 370 F CB -0.799 37.924 39.000 -0.462 0.000 0.975 370 F HN 0.166 nan 8.300 nan 0.000 0.476 371 I N 1.134 121.544 120.570 -0.266 0.000 2.264 371 I HA -0.291 3.880 4.170 0.001 0.000 0.248 371 I C 2.517 178.410 176.117 -0.373 0.000 1.111 371 I CA 1.871 62.918 61.300 -0.422 0.000 1.382 371 I CB -1.700 36.193 38.000 -0.179 0.000 1.060 371 I HN 0.439 nan 8.210 nan 0.000 0.418 372 E N 1.371 121.450 120.200 -0.202 0.000 2.051 372 E HA -0.215 4.135 4.350 0.001 0.000 0.192 372 E C 2.295 178.789 176.600 -0.176 0.000 0.991 372 E CA 1.236 57.556 56.400 -0.133 0.000 0.799 372 E CB -0.533 29.161 29.700 -0.010 0.000 0.748 372 E HN 0.462 nan 8.360 nan 0.000 0.449 373 L N 0.482 121.552 121.223 -0.255 0.000 2.131 373 L HA -0.151 4.189 4.340 0.001 0.000 0.210 373 L C 2.701 179.452 176.870 -0.199 0.000 1.092 373 L CA 0.869 55.582 54.840 -0.211 0.000 0.759 373 L CB -0.402 41.509 42.059 -0.247 0.000 0.903 373 L HN 0.251 nan 8.230 nan 0.000 0.435 374 I N -0.202 120.140 120.570 -0.381 0.000 2.179 374 I HA -0.278 3.892 4.170 0.001 0.000 0.242 374 I C 2.518 178.520 176.117 -0.193 0.000 1.088 374 I CA 1.332 62.391 61.300 -0.401 0.000 1.357 374 I CB -0.158 37.369 38.000 -0.788 0.000 1.051 374 I HN 0.266 nan 8.210 nan 0.000 0.409 375 E N 0.394 120.446 120.200 -0.246 0.000 2.012 375 E HA -0.341 4.009 4.350 0.001 0.000 0.197 375 E C 2.124 178.720 176.600 -0.007 0.000 1.007 375 E CA 1.685 58.035 56.400 -0.084 0.000 0.816 375 E CB -0.401 29.259 29.700 -0.066 0.000 0.762 375 E HN 0.536 nan 8.360 nan 0.000 0.451 376 Q N 0.688 120.481 119.800 -0.012 0.000 2.156 376 Q HA -0.294 4.047 4.340 0.001 0.000 0.211 376 Q C 2.087 178.116 176.000 0.050 0.000 0.995 376 Q CA 1.919 57.733 55.803 0.018 0.000 0.877 376 Q CB -0.533 28.216 28.738 0.020 0.000 0.920 376 Q HN 0.474 nan 8.270 nan 0.000 0.416 377 Y N 0.714 120.975 120.300 -0.064 0.000 2.274 377 Y HA -0.117 4.434 4.550 0.001 0.000 0.290 377 Y C 2.038 177.924 175.900 -0.023 0.000 1.145 377 Y CA 1.799 59.873 58.100 -0.045 0.000 1.203 377 Y CB 0.145 38.564 38.460 -0.068 0.000 0.984 377 Y HN 0.078 nan 8.280 nan 0.000 0.533 378 R N -0.247 120.232 120.500 -0.036 0.000 2.210 378 R HA -0.002 4.338 4.340 0.001 0.000 0.203 378 R C 2.104 178.362 176.300 -0.070 0.000 1.010 378 R CA 0.619 56.672 56.100 -0.079 0.000 1.008 378 R CB -0.044 30.293 30.300 0.061 0.000 0.923 378 R HN 0.160 nan 8.270 nan 0.000 0.469 379 K N 0.176 120.553 120.400 -0.039 0.000 2.283 379 K HA -0.016 4.305 4.320 0.001 0.000 0.202 379 K C 0.207 176.773 176.600 -0.056 0.000 1.048 379 K CA 0.876 57.147 56.287 -0.028 0.000 0.948 379 K CB 0.253 32.750 32.500 -0.006 0.000 0.742 379 K HN 0.044 nan 8.250 nan 0.000 0.458 380 T N 0.000 114.490 114.554 -0.107 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 380 T CB 0.000 68.794 68.868 -0.124 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658