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 3msm_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYNI 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 -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.817 175.800 0.028 0.000 0.967 -1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 -1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 0 V N -1.550 118.439 119.914 0.125 0.000 3.078 0 V HA -0.156 3.966 4.120 0.003 0.000 0.265 0 V C 2.004 178.152 176.094 0.090 0.000 1.122 0 V CA 2.049 64.401 62.300 0.087 0.000 1.141 0 V CB -0.595 31.253 31.823 0.041 0.000 0.735 0 V HN 0.582 nan 8.190 nan 0.000 0.498 1 E N 1.349 121.617 120.200 0.114 0.000 2.097 1 E HA -0.289 4.063 4.350 0.003 0.000 0.196 1 E C 1.952 178.642 176.600 0.150 0.000 1.000 1 E CA 2.197 58.676 56.400 0.131 0.000 0.804 1 E CB -0.477 29.305 29.700 0.137 0.000 0.740 1 E HN 0.645 nan 8.360 nan 0.000 0.454 2 M N 1.166 120.863 119.600 0.163 0.000 2.441 2 M HA 0.154 4.636 4.480 0.003 0.000 0.244 2 M C 0.278 176.632 176.300 0.089 0.000 1.122 2 M CA -0.156 55.227 55.300 0.139 0.000 1.041 2 M CB 1.130 33.817 32.600 0.146 0.000 1.438 2 M HN -0.146 nan 8.290 nan 0.000 0.484 3 V N 2.214 122.171 119.914 0.072 0.000 2.655 3 V HA -0.060 4.062 4.120 0.003 0.000 0.300 3 V C 0.720 176.814 176.094 0.001 0.000 1.044 3 V CA 0.627 62.949 62.300 0.036 0.000 1.095 3 V CB 0.727 32.567 31.823 0.029 0.000 0.952 3 V HN 0.530 nan 8.190 nan 0.000 0.485 4 D N 3.001 123.397 120.400 -0.006 0.000 3.012 4 D HA -0.184 4.458 4.640 0.003 0.000 0.222 4 D C 0.990 177.257 176.300 -0.054 0.000 1.167 4 D CA 1.165 55.148 54.000 -0.028 0.000 0.854 4 D CB -0.828 39.950 40.800 -0.038 0.000 1.107 4 D HN 0.884 nan 8.370 nan 0.000 0.421 5 N N 0.124 118.806 118.700 -0.030 0.000 2.434 5 N HA -0.003 4.739 4.740 0.003 0.000 0.196 5 N C 0.361 175.869 175.510 -0.005 0.000 1.183 5 N CA 0.171 53.211 53.050 -0.018 0.000 0.849 5 N CB -0.073 38.457 38.487 0.072 0.000 0.992 5 N HN 0.393 nan 8.380 nan 0.000 0.460 6 L N 0.258 121.464 121.223 -0.027 0.000 2.329 6 L HA 0.522 4.864 4.340 0.003 0.000 0.279 6 L C 0.280 177.079 176.870 -0.119 0.000 1.014 6 L CA -0.710 54.102 54.840 -0.046 0.000 0.814 6 L CB 1.709 43.781 42.059 0.021 0.000 1.257 6 L HN -0.025 nan 8.230 nan 0.000 0.424 7 R N 0.632 120.901 120.500 -0.384 0.000 2.905 7 R HA 0.907 5.249 4.340 0.003 0.000 0.260 7 R C -0.528 175.261 176.300 -0.852 0.000 1.086 7 R CA -0.542 55.238 56.100 -0.533 0.000 0.978 7 R CB 2.381 32.385 30.300 -0.495 0.000 1.215 7 R HN 0.800 nan 8.270 nan 0.000 0.480 8 G N 0.365 108.851 108.800 -0.523 0.000 2.327 8 G HA2 0.218 4.180 3.960 0.003 0.000 0.291 8 G HA3 0.218 4.180 3.960 0.003 0.000 0.291 8 G C -1.846 172.990 174.900 -0.108 0.000 1.290 8 G CA -0.819 44.099 45.100 -0.303 0.000 0.857 8 G HN 0.314 nan 8.290 nan 0.000 0.520 9 K N -0.112 120.260 120.400 -0.048 0.000 2.422 9 K HA 0.630 4.952 4.320 0.003 0.000 0.251 9 K C -0.163 176.395 176.600 -0.069 0.000 0.933 9 K CA -0.622 55.648 56.287 -0.030 0.000 0.798 9 K CB 2.199 34.722 32.500 0.038 0.000 1.238 9 K HN 0.577 nan 8.250 nan 0.000 0.428 10 S N 0.963 116.628 115.700 -0.059 0.000 2.596 10 S HA 0.138 4.610 4.470 0.003 0.000 0.298 10 S C 1.179 175.764 174.600 -0.026 0.000 1.255 10 S CA 1.651 59.820 58.200 -0.051 0.000 1.083 10 S CB -0.564 62.623 63.200 -0.021 0.000 0.837 10 S HN 0.868 nan 8.310 nan 0.000 0.499 11 G N 4.238 113.021 108.800 -0.029 0.000 2.184 11 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 11 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 11 G C 0.404 175.321 174.900 0.028 0.000 0.975 11 G CA 0.685 45.787 45.100 0.004 0.000 0.642 11 G HN 0.770 nan 8.290 nan 0.000 0.536 12 Q N 0.080 119.903 119.800 0.038 0.000 2.198 12 Q HA 0.477 4.819 4.340 0.003 0.000 0.209 12 Q C 1.199 177.302 176.000 0.172 0.000 0.848 12 Q CA 0.122 56.019 55.803 0.157 0.000 0.974 12 Q CB 1.039 29.898 28.738 0.203 0.000 1.115 12 Q HN 1.704 nan 8.270 nan 0.000 0.494 13 G N 0.928 109.715 108.800 -0.021 0.000 2.781 13 G HA2 -0.267 3.695 3.960 0.003 0.000 0.683 13 G HA3 -0.267 3.695 3.960 0.003 0.000 0.683 13 G C -1.244 173.530 174.900 -0.211 0.000 1.390 13 G CA -0.928 44.114 45.100 -0.096 0.000 0.850 13 G HN 0.218 nan 8.290 nan 0.000 0.557 14 Y N 0.248 120.493 120.300 -0.092 0.000 2.330 14 Y HA 0.628 5.180 4.550 0.003 0.000 0.336 14 Y C 0.697 176.523 175.900 -0.122 0.000 1.036 14 Y CA -0.201 57.815 58.100 -0.140 0.000 1.125 14 Y CB 1.580 39.963 38.460 -0.129 0.000 1.194 14 Y HN 0.761 nan 8.280 nan 0.000 0.469 15 Y N 0.526 120.862 120.300 0.060 0.000 2.524 15 Y HA 0.817 5.369 4.550 0.003 0.000 0.344 15 Y C -1.462 174.460 175.900 0.037 0.000 1.012 15 Y CA -1.779 56.329 58.100 0.013 0.000 1.068 15 Y CB 0.914 39.413 38.460 0.065 0.000 1.249 15 Y HN 0.402 nan 8.280 nan 0.000 0.468 16 V N 2.457 122.486 119.914 0.192 0.000 2.715 16 V HA 0.372 4.494 4.120 0.003 0.000 0.310 16 V C -0.608 175.585 176.094 0.164 0.000 1.054 16 V CA -0.879 61.496 62.300 0.126 0.000 0.928 16 V CB 1.736 33.569 31.823 0.018 0.000 1.007 16 V HN 0.995 nan 8.190 nan 0.000 0.437 17 E N 5.479 125.777 120.200 0.163 0.000 2.354 17 E HA 0.468 4.820 4.350 0.003 0.000 0.269 17 E C -0.884 175.737 176.600 0.035 0.000 1.036 17 E CA -0.218 56.254 56.400 0.120 0.000 0.876 17 E CB 0.882 30.669 29.700 0.146 0.000 1.009 17 E HN 0.671 nan 8.360 nan 0.000 0.416 18 M N 2.150 121.754 119.600 0.006 0.000 2.569 18 M HA 0.273 4.755 4.480 0.003 0.000 0.279 18 M C -0.902 175.387 176.300 -0.019 0.000 1.253 18 M CA -0.888 54.388 55.300 -0.040 0.000 0.867 18 M CB 2.554 35.114 32.600 -0.068 0.000 1.727 18 M HN 0.643 nan 8.290 nan 0.000 0.467 19 T N -0.435 114.105 114.554 -0.023 0.000 2.887 19 T HA 0.858 5.210 4.350 0.003 0.000 0.288 19 T C -0.901 173.802 174.700 0.005 0.000 1.021 19 T CA -0.704 61.391 62.100 -0.008 0.000 1.000 19 T CB 1.682 70.546 68.868 -0.006 0.000 1.034 19 T HN 0.425 nan 8.240 nan 0.000 0.467 20 V N 1.417 121.323 119.914 -0.012 0.000 2.789 20 V HA 0.895 5.017 4.120 0.003 0.000 0.311 20 V C 0.868 176.991 176.094 0.047 0.000 1.073 20 V CA 0.146 62.431 62.300 -0.025 0.000 0.921 20 V CB 0.943 32.616 31.823 -0.250 0.000 1.009 20 V HN 1.680 nan 8.190 nan 0.000 0.426 21 G N 3.505 112.369 108.800 0.107 0.000 2.795 21 G HA2 -0.041 3.921 3.960 0.003 0.000 0.664 21 G HA3 -0.041 3.921 3.960 0.003 0.000 0.664 21 G C -0.425 174.543 174.900 0.113 0.000 1.381 21 G CA -0.256 44.944 45.100 0.168 0.000 0.853 21 G HN 1.053 nan 8.290 nan 0.000 0.545 22 S N 2.575 118.342 115.700 0.111 0.000 2.552 22 S HA 0.733 5.205 4.470 0.003 0.000 0.314 22 S C -2.050 172.590 174.600 0.066 0.000 1.099 22 S CA -0.743 57.502 58.200 0.075 0.000 1.070 22 S CB 2.494 65.733 63.200 0.066 0.000 0.998 22 S HN 0.786 nan 8.310 nan 0.000 0.474 23 P HA 0.228 nan 4.420 nan 0.000 0.271 23 P C -2.825 174.501 177.300 0.045 0.000 1.233 23 P CA -1.487 61.636 63.100 0.039 0.000 0.789 23 P CB -0.883 30.833 31.700 0.026 0.000 0.951 24 P HA 0.104 nan 4.420 nan 0.000 0.267 24 P C -0.623 176.692 177.300 0.026 0.000 1.205 24 P CA 0.454 63.573 63.100 0.031 0.000 0.765 24 P CB 0.287 31.996 31.700 0.016 0.000 0.828 25 Q N 1.232 121.052 119.800 0.033 0.000 2.314 25 Q HA 0.311 4.653 4.340 0.003 0.000 0.259 25 Q C -0.121 175.880 176.000 0.002 0.000 0.951 25 Q CA -0.449 55.366 55.803 0.021 0.000 0.909 25 Q CB 0.907 29.679 28.738 0.056 0.000 1.236 25 Q HN 0.340 nan 8.270 nan 0.000 0.444 26 T N 3.941 118.491 114.554 -0.007 0.000 2.814 26 T HA 0.391 4.743 4.350 0.003 0.000 0.297 26 T C -0.246 174.447 174.700 -0.012 0.000 0.956 26 T CA -0.024 62.071 62.100 -0.009 0.000 1.123 26 T CB 0.112 68.975 68.868 -0.009 0.000 0.902 26 T HN 0.323 nan 8.240 nan 0.000 0.528 27 L N 3.505 124.727 121.223 -0.002 0.000 2.409 27 L HA 0.496 4.838 4.340 0.003 0.000 0.262 27 L C -0.245 176.637 176.870 0.020 0.000 0.992 27 L CA -1.290 53.551 54.840 0.002 0.000 0.817 27 L CB 1.923 43.989 42.059 0.012 0.000 1.350 27 L HN 0.424 nan 8.230 nan 0.000 0.411 28 N N 3.040 121.733 118.700 -0.011 0.000 2.472 28 N HA 0.513 5.255 4.740 0.003 0.000 0.277 28 N C -0.975 174.592 175.510 0.095 0.000 1.081 28 N CA -0.245 52.808 53.050 0.005 0.000 0.973 28 N CB 1.794 40.098 38.487 -0.304 0.000 1.105 28 N HN 0.319 nan 8.380 nan 0.000 0.470 29 I N 2.415 123.077 120.570 0.153 0.000 2.499 29 I HA 0.250 4.422 4.170 0.003 0.000 0.288 29 I C 0.122 176.270 176.117 0.053 0.000 1.048 29 I CA -0.744 60.630 61.300 0.124 0.000 1.062 29 I CB 1.773 39.829 38.000 0.094 0.000 1.238 29 I HN 0.315 nan 8.210 nan 0.000 0.426 30 L N 6.982 128.122 121.223 -0.139 0.000 2.455 30 L HA 0.197 4.539 4.340 0.003 0.000 0.272 30 L C -0.331 176.399 176.870 -0.232 0.000 1.174 30 L CA 0.045 54.669 54.840 -0.360 0.000 0.869 30 L CB 0.766 42.208 42.059 -1.028 0.000 1.130 30 L HN 0.330 nan 8.230 nan 0.000 0.474 31 V N 4.661 124.475 119.914 -0.166 0.000 2.406 31 V HA 0.249 4.371 4.120 0.003 0.000 0.272 31 V C -0.369 175.618 176.094 -0.179 0.000 1.043 31 V CA -0.245 61.950 62.300 -0.176 0.000 0.915 31 V CB 1.193 32.925 31.823 -0.151 0.000 0.988 31 V HN 0.742 nan 8.190 nan 0.000 0.466 32 D N 3.079 123.367 120.400 -0.186 0.000 2.402 32 D HA 0.201 4.843 4.640 0.003 0.000 0.252 32 D C 0.924 177.166 176.300 -0.098 0.000 1.294 32 D CA -0.201 53.721 54.000 -0.129 0.000 0.948 32 D CB 1.799 42.530 40.800 -0.116 0.000 1.202 32 D HN 0.582 nan 8.370 nan 0.000 0.561 33 T N 0.080 114.588 114.554 -0.077 0.000 3.215 33 T HA 0.184 4.536 4.350 0.003 0.000 0.254 33 T C 1.350 176.166 174.700 0.192 0.000 1.149 33 T CA 0.318 62.431 62.100 0.022 0.000 1.042 33 T CB 0.085 68.884 68.868 -0.116 0.000 0.966 33 T HN 0.300 nan 8.240 nan 0.000 0.534 34 G N 0.585 109.459 108.800 0.123 0.000 3.393 34 G HA2 0.469 4.431 3.960 0.003 0.000 0.255 34 G HA3 0.469 4.431 3.960 0.003 0.000 0.255 34 G C 0.228 175.209 174.900 0.136 0.000 1.097 34 G CA 0.117 45.338 45.100 0.202 0.000 0.780 34 G HN 0.794 nan 8.290 nan 0.000 0.540 35 S N -1.963 113.755 115.700 0.030 0.000 2.672 35 S HA 0.638 5.110 4.470 0.003 0.000 0.271 35 S C -0.103 174.485 174.600 -0.020 0.000 1.171 35 S CA -0.075 58.119 58.200 -0.009 0.000 0.817 35 S CB 1.606 64.855 63.200 0.081 0.000 1.150 35 S HN -0.014 nan 8.310 nan 0.000 0.478 36 S N 0.065 115.778 115.700 0.021 0.000 2.893 36 S HA 0.373 4.845 4.470 0.003 0.000 0.258 36 S C -0.569 174.105 174.600 0.123 0.000 1.034 36 S CA -0.446 57.779 58.200 0.041 0.000 1.167 36 S CB -0.290 62.919 63.200 0.014 0.000 1.137 36 S HN 0.684 nan 8.310 nan 0.000 0.650 37 N N 1.420 120.224 118.700 0.174 0.000 2.456 37 N HA 0.406 5.148 4.740 0.003 0.000 0.288 37 N C -1.179 174.476 175.510 0.241 0.000 1.059 37 N CA -0.428 52.763 53.050 0.236 0.000 0.946 37 N CB 0.536 39.228 38.487 0.342 0.000 1.150 37 N HN 0.085 nan 8.380 nan 0.000 0.479 38 F N 2.641 122.626 119.950 0.059 0.000 2.434 38 F HA 0.543 5.072 4.527 0.003 0.000 0.358 38 F C -0.233 175.534 175.800 -0.055 0.000 1.136 38 F CA -1.523 56.468 58.000 -0.014 0.000 1.157 38 F CB -0.768 38.244 39.000 0.020 0.000 1.167 38 F HN 0.451 nan 8.300 nan 0.000 0.539 39 A N 5.855 128.544 122.820 -0.217 0.000 2.386 39 A HA 0.840 5.162 4.320 0.003 0.000 0.311 39 A C -1.315 176.042 177.584 -0.378 0.000 1.068 39 A CA -0.310 51.425 52.037 -0.503 0.000 0.743 39 A CB 1.622 19.964 19.000 -1.097 0.000 1.258 39 A HN 1.104 nan 8.150 nan 0.000 0.429 40 V N -0.592 119.150 119.914 -0.286 0.000 2.932 40 V HA 0.874 4.996 4.120 0.003 0.000 0.307 40 V C 0.238 176.405 176.094 0.121 0.000 1.147 40 V CA -0.235 62.026 62.300 -0.064 0.000 0.951 40 V CB 1.123 32.815 31.823 -0.219 0.000 1.031 40 V HN 1.741 nan 8.190 nan 0.000 0.426 41 G N 1.733 110.692 108.800 0.266 0.000 2.305 41 G HA2 0.518 4.480 3.960 0.003 0.000 0.243 41 G HA3 0.518 4.480 3.960 0.003 0.000 0.243 41 G C 0.664 175.697 174.900 0.222 0.000 1.288 41 G CA 0.256 45.511 45.100 0.259 0.000 0.901 41 G HN 1.974 nan 8.290 nan 0.000 0.516 42 A N 1.616 124.531 122.820 0.159 0.000 2.498 42 A HA 0.767 5.089 4.320 0.003 0.000 0.238 42 A C 1.025 178.608 177.584 -0.000 0.000 1.225 42 A CA 0.949 53.069 52.037 0.138 0.000 0.978 42 A CB 0.353 19.395 19.000 0.070 0.000 1.142 42 A HN 1.602 nan 8.150 nan 0.000 0.552 43 A N 0.680 123.393 122.820 -0.178 0.000 2.413 43 A HA 0.725 5.047 4.320 0.003 0.000 0.307 43 A C -2.916 174.173 177.584 -0.825 0.000 1.087 43 A CA -1.829 49.950 52.037 -0.430 0.000 0.750 43 A CB 0.865 19.758 19.000 -0.179 0.000 1.296 43 A HN 0.002 nan 8.150 nan 0.000 0.423 44 P HA -0.013 nan 4.420 nan 0.000 0.238 44 P C -0.317 176.788 177.300 -0.325 0.000 1.729 44 P CA 0.267 62.882 63.100 -0.809 0.000 1.055 44 P CB -0.677 30.757 31.700 -0.444 0.000 1.980 45 H N 4.481 123.342 119.070 -0.347 0.000 2.928 45 H HA 0.039 4.597 4.556 0.003 0.000 0.338 45 H C -1.074 174.097 175.328 -0.262 0.000 1.047 45 H CA -0.878 55.009 56.048 -0.267 0.000 1.435 45 H CB 1.093 30.724 29.762 -0.218 0.000 1.428 45 H HN 0.162 nan 8.280 nan 0.000 0.590 46 P HA -0.124 nan 4.420 nan 0.000 0.223 46 P C 1.050 178.378 177.300 0.047 0.000 1.151 46 P CA 0.810 63.775 63.100 -0.225 0.000 0.787 46 P CB 0.030 31.545 31.700 -0.308 0.000 0.788 47 F N -0.296 119.709 119.950 0.092 0.000 2.661 47 F HA 0.120 4.649 4.527 0.003 0.000 0.298 47 F C 1.553 177.227 175.800 -0.210 0.000 1.137 47 F CA -0.493 57.488 58.000 -0.032 0.000 1.454 47 F CB -1.207 37.811 39.000 0.030 0.000 1.103 47 F HN -0.169 nan 8.300 nan 0.000 0.577 48 L N -0.541 120.663 121.223 -0.031 0.000 2.350 48 L HA 0.174 4.516 4.340 0.003 0.000 0.275 48 L C 1.355 178.179 176.870 -0.077 0.000 1.099 48 L CA -0.372 54.370 54.840 -0.164 0.000 0.808 48 L CB 1.038 42.968 42.059 -0.217 0.000 1.149 48 L HN -0.001 nan 8.230 nan 0.000 0.442 49 H N 1.388 120.400 119.070 -0.096 0.000 2.384 49 H HA 0.097 4.655 4.556 0.003 0.000 0.300 49 H C 0.172 175.479 175.328 -0.035 0.000 1.057 49 H CA 0.834 56.846 56.048 -0.060 0.000 1.370 49 H CB 0.319 30.024 29.762 -0.094 0.000 1.417 49 H HN 0.475 nan 8.280 nan 0.000 0.527 50 R N -0.629 119.927 120.500 0.094 0.000 2.817 50 R HA 0.450 4.792 4.340 0.003 0.000 0.268 50 R C -1.617 174.718 176.300 0.058 0.000 1.027 50 R CA -1.102 54.983 56.100 -0.025 0.000 0.928 50 R CB 1.776 32.033 30.300 -0.071 0.000 1.228 50 R HN 0.155 nan 8.270 nan 0.000 0.469 51 Y N -2.725 117.573 120.300 -0.003 0.000 2.624 51 Y HA 0.426 4.977 4.550 0.003 0.000 0.334 51 Y C -1.479 174.476 175.900 0.092 0.000 1.155 51 Y CA -1.714 56.397 58.100 0.018 0.000 1.046 51 Y CB 0.577 39.031 38.460 -0.010 0.000 1.316 51 Y HN 0.562 nan 8.280 nan 0.000 0.457 52 Y N 2.962 123.335 120.300 0.121 0.000 2.496 52 Y HA 0.297 4.849 4.550 0.003 0.000 0.334 52 Y C -0.543 175.395 175.900 0.064 0.000 1.080 52 Y CA -0.733 57.386 58.100 0.031 0.000 1.355 52 Y CB 0.733 39.191 38.460 -0.003 0.000 1.193 52 Y HN 0.698 nan 8.280 nan 0.000 0.523 53 Q N 7.189 126.976 119.800 -0.022 0.000 2.425 53 Q HA 0.293 4.635 4.340 0.003 0.000 0.254 53 Q C 0.750 176.506 176.000 -0.407 0.000 1.032 53 Q CA -0.499 55.198 55.803 -0.176 0.000 0.798 53 Q CB 1.240 29.929 28.738 -0.083 0.000 1.210 53 Q HN 0.774 nan 8.270 nan 0.000 0.491 54 R N 1.055 121.115 120.500 -0.733 0.000 2.148 54 R HA -0.164 4.178 4.340 0.003 0.000 0.227 54 R C 2.128 178.179 176.300 -0.415 0.000 1.103 54 R CA 1.097 56.684 56.100 -0.854 0.000 0.983 54 R CB 0.153 29.637 30.300 -1.360 0.000 0.874 54 R HN 0.593 nan 8.270 nan 0.000 0.451 55 Q N 1.076 120.711 119.800 -0.275 0.000 2.291 55 Q HA -0.144 4.198 4.340 0.003 0.000 0.206 55 Q C 1.607 177.565 176.000 -0.070 0.000 0.976 55 Q CA 1.457 57.179 55.803 -0.136 0.000 0.875 55 Q CB -0.178 28.503 28.738 -0.095 0.000 0.927 55 Q HN 0.432 nan 8.270 nan 0.000 0.450 56 L N 0.955 122.138 121.223 -0.068 0.000 2.492 56 L HA 0.145 4.487 4.340 0.003 0.000 0.223 56 L C 1.122 178.005 176.870 0.021 0.000 1.132 56 L CA 0.005 54.835 54.840 -0.017 0.000 0.850 56 L CB 0.198 42.249 42.059 -0.013 0.000 0.966 56 L HN 0.024 nan 8.230 nan 0.000 0.454 57 S N -0.561 115.159 115.700 0.033 0.000 2.438 57 S HA 0.150 4.622 4.470 0.003 0.000 0.293 57 S C 1.184 175.855 174.600 0.119 0.000 1.141 57 S CA -0.460 57.804 58.200 0.107 0.000 1.080 57 S CB 1.205 64.523 63.200 0.197 0.000 0.978 57 S HN 0.296 nan 8.310 nan 0.000 0.479 58 S N 2.834 118.593 115.700 0.099 0.000 2.527 58 S HA -0.036 4.436 4.470 0.003 0.000 0.222 58 S C 1.242 175.904 174.600 0.103 0.000 0.985 58 S CA 0.716 58.969 58.200 0.088 0.000 0.921 58 S CB -0.460 62.776 63.200 0.060 0.000 0.772 58 S HN 0.815 nan 8.310 nan 0.000 0.529 59 T N -1.913 112.720 114.554 0.131 0.000 3.069 59 T HA 0.247 4.599 4.350 0.003 0.000 0.252 59 T C 0.139 174.932 174.700 0.156 0.000 1.053 59 T CA -0.595 61.576 62.100 0.119 0.000 0.964 59 T CB -0.644 68.286 68.868 0.104 0.000 1.005 59 T HN 0.469 nan 8.240 nan 0.000 0.532 60 Y N 2.849 123.199 120.300 0.084 0.000 2.411 60 Y HA 0.487 5.040 4.550 0.005 0.000 0.333 60 Y C 0.009 175.951 175.900 0.069 0.000 1.186 60 Y CA -0.945 57.215 58.100 0.100 0.000 1.381 60 Y CB 0.531 39.045 38.460 0.090 0.000 1.273 60 Y HN -0.022 nan 8.280 nan 0.000 0.546 61 R N 4.599 124.598 120.500 -0.837 0.000 2.483 61 R HA 0.160 4.502 4.340 0.003 0.000 0.303 61 R C -1.563 174.181 176.300 -0.927 0.000 0.987 61 R CA -0.960 54.731 56.100 -0.682 0.000 0.881 61 R CB 1.052 31.188 30.300 -0.273 0.000 1.177 61 R HN 0.668 nan 8.270 nan 0.000 0.451 62 D N 3.044 123.025 120.400 -0.697 0.000 2.383 62 D HA 0.023 4.665 4.640 0.003 0.000 0.252 62 D C 0.628 176.858 176.300 -0.117 0.000 1.166 62 D CA 0.124 53.963 54.000 -0.269 0.000 0.879 62 D CB 1.122 41.935 40.800 0.021 0.000 1.164 62 D HN 0.497 nan 8.370 nan 0.000 0.462 63 L N 3.851 125.051 121.223 -0.038 0.000 2.591 63 L HA 0.162 4.504 4.340 0.003 0.000 0.228 63 L C 0.785 177.671 176.870 0.025 0.000 1.133 63 L CA -0.125 54.715 54.840 0.000 0.000 0.880 63 L CB -0.167 41.906 42.059 0.024 0.000 1.033 63 L HN 0.386 nan 8.230 nan 0.000 0.450 64 R N 1.072 121.596 120.500 0.039 0.000 3.092 64 R HA -0.207 4.135 4.340 0.003 0.000 0.245 64 R C -0.335 175.990 176.300 0.042 0.000 0.881 64 R CA 0.363 56.488 56.100 0.043 0.000 0.614 64 R CB -1.505 28.811 30.300 0.028 0.000 1.128 64 R HN 0.106 nan 8.270 nan 0.000 0.483 65 K N 0.036 120.469 120.400 0.056 0.000 2.575 65 K HA 0.386 4.708 4.320 0.003 0.000 0.255 65 K C -0.516 176.123 176.600 0.065 0.000 0.953 65 K CA 0.077 56.395 56.287 0.052 0.000 0.840 65 K CB 1.797 34.327 32.500 0.049 0.000 1.303 65 K HN 0.239 nan 8.250 nan 0.000 0.438 66 G N 1.280 110.111 108.800 0.053 0.000 2.451 66 G HA2 0.579 4.541 3.960 0.003 0.000 0.303 66 G HA3 0.579 4.541 3.960 0.003 0.000 0.303 66 G C -1.227 173.702 174.900 0.048 0.000 1.166 66 G CA -0.549 44.587 45.100 0.059 0.000 0.884 66 G HN 0.452 nan 8.290 nan 0.000 0.514 67 V N 1.223 121.160 119.914 0.039 0.000 2.588 67 V HA 0.651 4.773 4.120 0.003 0.000 0.304 67 V C -1.777 174.236 176.094 -0.134 0.000 1.042 67 V CA -0.982 61.288 62.300 -0.050 0.000 0.877 67 V CB 1.655 33.419 31.823 -0.098 0.000 0.996 67 V HN 0.705 nan 8.190 nan 0.000 0.425 68 Y N 5.205 125.328 120.300 -0.295 0.000 2.326 68 Y HA 0.696 5.247 4.550 0.003 0.000 0.331 68 Y C -0.675 174.944 175.900 -0.469 0.000 0.962 68 Y CA -0.571 57.315 58.100 -0.355 0.000 1.167 68 Y CB 1.961 40.295 38.460 -0.211 0.000 1.148 68 Y HN 0.414 nan 8.280 nan 0.000 0.463 69 V N 9.191 128.473 119.914 -1.054 0.000 2.305 69 V HA 0.388 4.510 4.120 0.003 0.000 0.275 69 V C -2.433 173.203 176.094 -0.764 0.000 1.020 69 V CA -1.608 60.160 62.300 -0.888 0.000 0.811 69 V CB 0.890 31.938 31.823 -1.292 0.000 1.031 69 V HN 0.622 nan 8.190 nan 0.000 0.439 70 P HA 0.578 nan 4.420 nan 0.000 0.287 70 P C -1.560 175.648 177.300 -0.153 0.000 1.270 70 P CA -0.325 62.536 63.100 -0.397 0.000 0.844 70 P CB 1.785 33.411 31.700 -0.123 0.000 1.068 71 Y N -2.583 117.693 120.300 -0.041 0.000 2.876 71 Y HA 0.502 5.054 4.550 0.003 0.000 0.317 71 Y C 1.716 177.633 175.900 0.028 0.000 1.369 71 Y CA -0.875 57.234 58.100 0.015 0.000 1.101 71 Y CB -0.832 37.662 38.460 0.056 0.000 1.346 71 Y HN 0.133 nan 8.280 nan 0.000 0.505 72 T N -0.507 114.229 114.554 0.304 0.000 2.635 72 T HA -0.176 4.176 4.350 0.003 0.000 0.267 72 T C 1.398 176.175 174.700 0.128 0.000 1.040 72 T CA 2.328 64.528 62.100 0.166 0.000 1.156 72 T CB -0.211 68.740 68.868 0.139 0.000 0.863 72 T HN 0.512 nan 8.240 nan 0.000 0.430 73 Q N -0.172 119.761 119.800 0.222 0.000 2.373 73 Q HA 0.354 4.696 4.340 0.003 0.000 0.210 73 Q C 1.083 177.094 176.000 0.019 0.000 0.913 73 Q CA 0.561 56.449 55.803 0.141 0.000 0.911 73 Q CB 0.471 29.331 28.738 0.203 0.000 1.040 73 Q HN 0.582 nan 8.270 nan 0.000 0.521 74 G N -0.580 108.078 108.800 -0.238 0.000 2.896 74 G HA2 0.567 4.529 3.960 0.003 0.000 0.247 74 G HA3 0.567 4.529 3.960 0.003 0.000 0.247 74 G C -1.369 172.853 174.900 -1.129 0.000 1.187 74 G CA -0.326 44.485 45.100 -0.480 0.000 0.837 74 G HN 0.007 nan 8.290 nan 0.000 0.559 75 K N -0.858 119.014 120.400 -0.881 0.000 2.625 75 K HA 0.281 4.603 4.320 0.003 0.000 0.284 75 K C -2.036 174.345 176.600 -0.364 0.000 0.984 75 K CA -0.777 55.038 56.287 -0.785 0.000 0.865 75 K CB 1.685 33.782 32.500 -0.671 0.000 1.468 75 K HN 0.993 nan 8.250 nan 0.000 0.407 76 W N 2.196 123.178 121.300 -0.530 0.000 2.761 76 W HA 0.665 5.326 4.660 0.003 0.000 0.340 76 W C -1.177 175.048 176.519 -0.490 0.000 1.072 76 W CA -0.752 56.242 57.345 -0.586 0.000 1.215 76 W CB 1.149 29.992 29.460 -1.028 0.000 1.420 76 W HN 0.776 nan 8.180 nan 0.000 0.519 77 E N 1.993 122.144 120.200 -0.081 0.000 2.367 77 E HA 0.820 5.172 4.350 0.003 0.000 0.273 77 E C -0.880 175.842 176.600 0.203 0.000 0.903 77 E CA -0.931 55.423 56.400 -0.078 0.000 0.764 77 E CB 2.339 32.015 29.700 -0.040 0.000 1.252 77 E HN 0.763 nan 8.360 nan 0.000 0.446 78 G N 0.899 109.814 108.800 0.191 0.000 2.548 78 G HA2 0.409 4.371 3.960 0.003 0.000 0.301 78 G HA3 0.409 4.371 3.960 0.003 0.000 0.301 78 G C -1.653 173.354 174.900 0.178 0.000 1.349 78 G CA -0.823 44.423 45.100 0.244 0.000 0.792 78 G HN 0.493 nan 8.290 nan 0.000 0.481 79 E N -0.122 120.181 120.200 0.172 0.000 2.210 79 E HA 0.498 4.850 4.350 0.003 0.000 0.266 79 E C -0.468 176.240 176.600 0.181 0.000 0.883 79 E CA -0.565 55.924 56.400 0.147 0.000 0.761 79 E CB 2.651 32.424 29.700 0.122 0.000 1.156 79 E HN 0.309 nan 8.360 nan 0.000 0.412 80 L N 1.975 123.295 121.223 0.162 0.000 2.418 80 L HA 0.688 5.030 4.340 0.003 0.000 0.265 80 L C 0.664 177.637 176.870 0.172 0.000 1.143 80 L CA -0.124 54.815 54.840 0.165 0.000 0.809 80 L CB 0.963 43.099 42.059 0.128 0.000 1.124 80 L HN 0.700 nan 8.230 nan 0.000 0.456 81 G N 0.025 108.930 108.800 0.175 0.000 2.559 81 G HA2 0.573 4.535 3.960 0.003 0.000 0.291 81 G HA3 0.573 4.535 3.960 0.003 0.000 0.291 81 G C -1.281 173.679 174.900 0.100 0.000 1.424 81 G CA -0.274 44.897 45.100 0.119 0.000 0.786 81 G HN 0.564 nan 8.290 nan 0.000 0.485 82 T N -1.733 112.821 114.554 0.000 0.000 2.907 82 T HA 0.793 5.145 4.350 0.003 0.000 0.292 82 T C -1.332 173.437 174.700 0.116 0.000 1.043 82 T CA -0.677 61.468 62.100 0.075 0.000 1.003 82 T CB 2.914 71.801 68.868 0.031 0.000 1.084 82 T HN 0.618 nan 8.240 nan 0.000 0.483 83 D N 0.096 120.602 120.400 0.177 0.000 2.665 83 D HA 0.302 4.944 4.640 0.003 0.000 0.287 83 D C -0.977 175.417 176.300 0.157 0.000 1.266 83 D CA -0.701 53.418 54.000 0.197 0.000 0.830 83 D CB 1.877 42.873 40.800 0.327 0.000 1.356 83 D HN 0.652 nan 8.370 nan 0.000 0.437 84 L N 1.428 122.732 121.223 0.135 0.000 2.369 84 L HA 0.366 4.708 4.340 0.003 0.000 0.279 84 L C -0.135 176.801 176.870 0.110 0.000 1.108 84 L CA -0.450 54.453 54.840 0.106 0.000 0.852 84 L CB 0.920 43.027 42.059 0.080 0.000 1.169 84 L HN 0.065 nan 8.230 nan 0.000 0.452 85 V N 2.680 122.670 119.914 0.127 0.000 2.628 85 V HA 0.651 4.773 4.120 0.003 0.000 0.306 85 V C 0.043 176.195 176.094 0.095 0.000 1.045 85 V CA -0.392 61.984 62.300 0.127 0.000 0.905 85 V CB 1.985 33.930 31.823 0.204 0.000 0.997 85 V HN 0.918 nan 8.190 nan 0.000 0.436 86 S N 4.131 119.857 115.700 0.043 0.000 2.638 86 S HA 0.783 5.255 4.470 0.003 0.000 0.274 86 S C -1.231 173.359 174.600 -0.017 0.000 1.157 86 S CA -0.775 57.442 58.200 0.028 0.000 0.826 86 S CB 2.014 65.224 63.200 0.016 0.000 1.139 86 S HN 0.493 nan 8.310 nan 0.000 0.474 87 I N 2.038 122.601 120.570 -0.013 0.000 2.495 87 I HA 0.335 4.507 4.170 0.003 0.000 0.277 87 I C -2.140 173.944 176.117 -0.054 0.000 1.045 87 I CA -2.321 58.958 61.300 -0.035 0.000 1.135 87 I CB 2.068 40.063 38.000 -0.009 0.000 1.241 87 I HN 0.457 nan 8.210 nan 0.000 0.469 88 P HA -0.188 nan 4.420 nan 0.000 0.214 88 P C 0.599 177.699 177.300 -0.334 0.000 1.169 88 P CA 1.561 64.500 63.100 -0.269 0.000 0.908 88 P CB 0.046 31.502 31.700 -0.407 0.000 0.791 89 H N -0.759 118.330 119.070 0.032 0.000 2.820 89 H HA 0.479 5.037 4.556 0.004 0.000 0.291 89 H C 1.060 176.416 175.328 0.046 0.000 1.412 89 H CA 0.183 56.255 56.048 0.039 0.000 1.176 89 H CB -0.726 29.057 29.762 0.035 0.000 1.467 89 H HN 0.132 nan 8.280 nan 0.000 0.517 90 G N 0.870 109.721 108.800 0.085 0.000 3.086 90 G HA2 0.347 4.309 3.960 0.003 0.000 0.282 90 G HA3 0.347 4.309 3.960 0.003 0.000 0.282 90 G C -2.732 172.223 174.900 0.090 0.000 1.343 90 G CA -1.543 43.611 45.100 0.090 0.000 0.895 90 G HN -0.059 nan 8.290 nan 0.000 0.557 91 P HA 0.080 nan 4.420 nan 0.000 0.269 91 P C -0.609 176.726 177.300 0.058 0.000 1.209 91 P CA -0.285 62.871 63.100 0.094 0.000 0.776 91 P CB 0.727 32.479 31.700 0.086 0.000 0.876 92 N N 2.284 121.016 118.700 0.053 0.000 2.819 92 N HA 0.218 4.960 4.740 0.003 0.000 0.284 92 N C -0.637 174.889 175.510 0.027 0.000 1.196 92 N CA -0.090 52.979 53.050 0.033 0.000 1.114 92 N CB -0.933 37.572 38.487 0.030 0.000 1.437 92 N HN 0.218 nan 8.380 nan 0.000 0.518 93 V N -1.230 118.696 119.914 0.020 0.000 3.147 93 V HA 0.699 4.821 4.120 0.003 0.000 0.306 93 V C -0.254 175.845 176.094 0.009 0.000 1.209 93 V CA -0.856 61.450 62.300 0.010 0.000 1.023 93 V CB 1.868 33.689 31.823 -0.003 0.000 1.059 93 V HN 0.128 nan 8.190 nan 0.000 0.435 94 T N 2.380 116.936 114.554 0.004 0.000 2.861 94 T HA 0.814 5.166 4.350 0.003 0.000 0.287 94 T C -0.508 174.191 174.700 -0.002 0.000 1.003 94 T CA -0.396 61.712 62.100 0.013 0.000 0.977 94 T CB 1.506 70.385 68.868 0.019 0.000 0.996 94 T HN 1.649 nan 8.240 nan 0.000 0.448 95 V N 0.954 120.874 119.914 0.010 0.000 2.925 95 V HA 0.708 4.830 4.120 0.003 0.000 0.311 95 V C -0.400 175.709 176.094 0.025 0.000 1.104 95 V CA -1.617 60.669 62.300 -0.023 0.000 0.954 95 V CB 1.896 33.647 31.823 -0.119 0.000 1.022 95 V HN 0.844 nan 8.190 nan 0.000 0.427 96 R N 2.418 122.923 120.500 0.010 0.000 2.296 96 R HA 0.719 5.061 4.340 0.003 0.000 0.323 96 R C -0.116 176.213 176.300 0.049 0.000 1.067 96 R CA 0.696 56.820 56.100 0.040 0.000 0.946 96 R CB 0.348 30.660 30.300 0.020 0.000 0.991 96 R HN 1.284 nan 8.270 nan 0.000 0.448 97 A N 4.220 127.117 122.820 0.128 0.000 2.430 97 A HA 0.452 4.774 4.320 0.003 0.000 0.300 97 A C -1.007 176.712 177.584 0.225 0.000 1.124 97 A CA -1.102 51.046 52.037 0.185 0.000 0.766 97 A CB 1.208 20.417 19.000 0.350 0.000 1.328 97 A HN 0.788 nan 8.150 nan 0.000 0.424 98 N N 0.279 119.119 118.700 0.234 0.000 2.518 98 N HA 0.397 5.139 4.740 0.003 0.000 0.266 98 N C -0.932 174.751 175.510 0.288 0.000 1.196 98 N CA 0.617 53.802 53.050 0.225 0.000 0.947 98 N CB 0.724 39.327 38.487 0.193 0.000 1.098 98 N HN 0.509 nan 8.380 nan 0.000 0.450 99 I N 0.779 121.460 120.570 0.186 0.000 2.534 99 I HA 0.322 4.494 4.170 0.003 0.000 0.288 99 I C -0.337 175.826 176.117 0.077 0.000 1.077 99 I CA -0.999 60.310 61.300 0.015 0.000 1.051 99 I CB 1.973 39.932 38.000 -0.069 0.000 1.234 99 I HN 0.373 nan 8.210 nan 0.000 0.425 100 A N 4.801 127.623 122.820 0.004 0.000 2.276 100 A HA 0.774 5.096 4.320 0.003 0.000 0.300 100 A C 0.190 177.803 177.584 0.049 0.000 1.235 100 A CA -0.431 51.670 52.037 0.108 0.000 0.867 100 A CB 0.629 19.770 19.000 0.235 0.000 1.137 100 A HN 0.807 nan 8.150 nan 0.000 0.527 101 A N 4.133 127.045 122.820 0.153 0.000 2.415 101 A HA 0.533 4.855 4.320 0.003 0.000 0.309 101 A C 0.104 177.765 177.584 0.129 0.000 1.356 101 A CA -0.323 51.806 52.037 0.153 0.000 0.998 101 A CB -0.490 18.584 19.000 0.123 0.000 1.145 101 A HN 0.760 nan 8.150 nan 0.000 0.545 102 I N 3.250 123.879 120.570 0.098 0.000 2.517 102 I HA 0.089 4.261 4.170 0.003 0.000 0.285 102 I C 1.415 177.613 176.117 0.135 0.000 1.106 102 I CA 0.368 61.741 61.300 0.123 0.000 1.402 102 I CB 1.086 39.117 38.000 0.052 0.000 1.399 102 I HN 0.808 nan 8.210 nan 0.000 0.535 103 T N 0.815 115.444 114.554 0.125 0.000 2.975 103 T HA 0.242 4.594 4.350 0.003 0.000 0.257 103 T C 0.209 174.957 174.700 0.081 0.000 1.003 103 T CA -0.304 61.845 62.100 0.083 0.000 0.932 103 T CB 0.381 69.286 68.868 0.061 0.000 1.087 103 T HN 0.648 nan 8.240 nan 0.000 0.512 104 E N 0.931 121.187 120.200 0.094 0.000 2.363 104 E HA 0.539 4.891 4.350 0.003 0.000 0.281 104 E C -1.574 175.058 176.600 0.052 0.000 0.953 104 E CA -0.596 55.852 56.400 0.079 0.000 0.778 104 E CB 1.897 31.633 29.700 0.060 0.000 1.220 104 E HN 0.324 nan 8.360 nan 0.000 0.431 105 S N 2.694 118.427 115.700 0.056 0.000 2.570 105 S HA 0.668 5.140 4.470 0.003 0.000 0.270 105 S C -1.586 173.045 174.600 0.053 0.000 1.149 105 S CA -1.060 57.137 58.200 -0.004 0.000 0.837 105 S CB 1.806 64.949 63.200 -0.094 0.000 1.124 105 S HN 0.371 nan 8.310 nan 0.000 0.465 106 D N 0.805 121.225 120.400 0.034 0.000 2.863 106 D HA 0.431 5.073 4.640 0.003 0.000 0.245 106 D C -0.902 175.491 176.300 0.155 0.000 1.211 106 D CA -0.438 53.610 54.000 0.081 0.000 0.888 106 D CB 1.585 42.398 40.800 0.022 0.000 1.483 106 D HN 0.734 nan 8.370 nan 0.000 0.533 107 K N 1.106 121.642 120.400 0.228 0.000 3.156 107 K HA -0.251 4.071 4.320 0.003 0.000 0.266 107 K C 0.080 176.923 176.600 0.406 0.000 0.966 107 K CA 0.299 56.759 56.287 0.287 0.000 0.719 107 K CB -1.022 31.624 32.500 0.242 0.000 1.333 107 K HN 0.417 nan 8.250 nan 0.000 0.468 108 F N 0.097 120.139 119.950 0.152 0.000 2.536 108 F HA 0.267 4.796 4.527 0.003 0.000 0.278 108 F C 0.584 176.403 175.800 0.030 0.000 0.945 108 F CA -0.124 57.920 58.000 0.074 0.000 1.244 108 F CB 0.384 39.292 39.000 -0.155 0.000 1.118 108 F HN -0.060 nan 8.300 nan 0.000 0.725 109 F N 2.056 122.078 119.950 0.119 0.000 2.444 109 F HA 0.300 4.828 4.527 0.003 0.000 0.331 109 F C 0.264 176.022 175.800 -0.070 0.000 1.167 109 F CA -0.641 57.260 58.000 -0.164 0.000 1.262 109 F CB 0.085 38.969 39.000 -0.193 0.000 1.196 109 F HN -0.259 nan 8.300 nan 0.000 0.583 110 I N 2.390 122.907 120.570 -0.087 0.000 2.339 110 I HA 0.149 4.321 4.170 0.003 0.000 0.290 110 I C -0.143 175.775 176.117 -0.332 0.000 0.994 110 I CA -0.923 60.296 61.300 -0.134 0.000 1.191 110 I CB 1.155 39.102 38.000 -0.089 0.000 1.343 110 I HN 0.449 nan 8.210 nan 0.000 0.458 111 N N 4.585 122.931 118.700 -0.591 0.000 2.447 111 N HA 0.137 4.879 4.740 0.003 0.000 0.263 111 N C 0.907 176.129 175.510 -0.480 0.000 1.226 111 N CA 1.593 54.029 53.050 -1.024 0.000 0.906 111 N CB 0.791 38.509 38.487 -1.282 0.000 1.060 111 N HN 0.887 nan 8.380 nan 0.000 0.468 112 G N 1.428 110.012 108.800 -0.360 0.000 2.194 112 G HA2 -0.261 3.701 3.960 0.003 0.000 0.236 112 G HA3 -0.261 3.701 3.960 0.003 0.000 0.236 112 G C 0.186 175.017 174.900 -0.114 0.000 0.987 112 G CA 0.455 45.442 45.100 -0.189 0.000 0.635 112 G HN 1.021 nan 8.290 nan 0.000 0.520 113 S N -0.481 115.105 115.700 -0.189 0.000 2.632 113 S HA 0.566 5.038 4.470 0.003 0.000 0.267 113 S C 0.518 175.020 174.600 -0.162 0.000 1.276 113 S CA 0.378 58.465 58.200 -0.188 0.000 0.998 113 S CB 1.691 64.619 63.200 -0.453 0.000 0.953 113 S HN 0.385 nan 8.310 nan 0.000 0.547 114 N N 1.080 119.666 118.700 -0.191 0.000 2.321 114 N HA 0.236 4.978 4.740 0.003 0.000 0.242 114 N C -0.616 174.526 175.510 -0.613 0.000 1.141 114 N CA -0.793 52.018 53.050 -0.397 0.000 0.864 114 N CB 0.191 38.443 38.487 -0.392 0.000 1.100 114 N HN 0.752 nan 8.380 nan 0.000 0.510 115 W N -0.616 120.430 121.300 -0.424 0.000 2.655 115 W HA 0.578 5.240 4.660 0.003 0.000 0.358 115 W C -0.616 175.816 176.519 -0.144 0.000 1.100 115 W CA -0.689 56.446 57.345 -0.350 0.000 1.195 115 W CB 0.661 29.995 29.460 -0.210 0.000 1.403 115 W HN -0.086 nan 8.180 nan 0.000 0.589 116 E N 0.682 121.054 120.200 0.285 0.000 2.702 116 E HA 0.363 4.715 4.350 0.003 0.000 0.225 116 E C 0.315 177.146 176.600 0.384 0.000 0.942 116 E CA 0.017 56.480 56.400 0.105 0.000 1.210 116 E CB 1.464 31.169 29.700 0.008 0.000 1.143 116 E HN 0.704 nan 8.360 nan 0.000 0.544 117 G N 0.230 109.392 108.800 0.603 0.000 2.441 117 G HA2 0.497 4.460 3.960 0.003 0.000 0.294 117 G HA3 0.497 4.460 3.960 0.003 0.000 0.294 117 G C -1.894 173.138 174.900 0.220 0.000 1.393 117 G CA -0.729 44.623 45.100 0.420 0.000 0.796 117 G HN 0.046 nan 8.290 nan 0.000 0.494 118 I N -0.089 120.536 120.570 0.093 0.000 2.569 118 I HA 0.661 4.833 4.170 0.003 0.000 0.290 118 I C -1.591 174.558 176.117 0.054 0.000 1.088 118 I CA -1.201 60.072 61.300 -0.044 0.000 1.047 118 I CB 1.923 39.902 38.000 -0.034 0.000 1.237 118 I HN 0.503 nan 8.210 nan 0.000 0.421 119 L N 8.189 129.390 121.223 -0.037 0.000 2.301 119 L HA 0.643 4.985 4.340 0.003 0.000 0.278 119 L C -0.033 176.786 176.870 -0.086 0.000 1.022 119 L CA -0.061 54.739 54.840 -0.068 0.000 0.854 119 L CB 0.994 42.890 42.059 -0.272 0.000 1.226 119 L HN 0.622 nan 8.230 nan 0.000 0.429 120 G N 5.046 113.849 108.800 0.004 0.000 2.351 120 G HA2 0.380 4.342 3.960 0.003 0.000 0.287 120 G HA3 0.380 4.342 3.960 0.003 0.000 0.287 120 G C 0.391 175.272 174.900 -0.032 0.000 1.159 120 G CA -0.386 44.714 45.100 -0.001 0.000 0.929 120 G HN 0.736 nan 8.290 nan 0.000 0.435 121 L N 1.925 123.090 121.223 -0.098 0.000 2.640 121 L HA 0.277 4.619 4.340 0.003 0.000 0.230 121 L C 1.797 178.616 176.870 -0.085 0.000 1.123 121 L CA -0.105 54.634 54.840 -0.169 0.000 0.900 121 L CB 0.033 41.795 42.059 -0.495 0.000 1.146 121 L HN 0.609 nan 8.230 nan 0.000 0.484 122 A N -1.068 121.689 122.820 -0.104 0.000 2.388 122 A HA 0.480 4.802 4.320 0.003 0.000 0.280 122 A C -0.807 176.571 177.584 -0.343 0.000 1.377 122 A CA -0.176 51.639 52.037 -0.370 0.000 0.863 122 A CB 0.110 18.937 19.000 -0.288 0.000 1.416 122 A HN 0.062 nan 8.150 nan 0.000 0.517 123 Y N -1.944 118.257 120.300 -0.165 0.000 2.374 123 Y HA 0.459 5.011 4.550 0.002 0.000 0.322 123 Y C 1.665 177.559 175.900 -0.010 0.000 1.275 123 Y CA 0.202 58.269 58.100 -0.055 0.000 1.307 123 Y CB 0.973 39.407 38.460 -0.042 0.000 1.282 123 Y HN 0.663 nan 8.280 nan 0.000 0.509 124 A N 0.680 123.633 122.820 0.222 0.000 1.948 124 A HA -0.278 4.044 4.320 0.003 0.000 0.220 124 A C 1.937 179.593 177.584 0.119 0.000 1.177 124 A CA 2.110 54.232 52.037 0.141 0.000 0.636 124 A CB -0.825 18.249 19.000 0.125 0.000 0.815 124 A HN 0.897 nan 8.150 nan 0.000 0.449 125 E N 0.697 120.981 120.200 0.140 0.000 2.267 125 E HA -0.158 4.194 4.350 0.003 0.000 0.197 125 E C 1.326 178.008 176.600 0.137 0.000 0.998 125 E CA 1.627 58.104 56.400 0.129 0.000 0.830 125 E CB -0.505 29.277 29.700 0.136 0.000 0.751 125 E HN 0.812 nan 8.360 nan 0.000 0.491 126 I N -3.049 117.573 120.570 0.088 0.000 4.009 126 I HA 0.525 4.697 4.170 0.003 0.000 0.331 126 I C 0.580 176.702 176.117 0.009 0.000 1.462 126 I CA -0.578 60.726 61.300 0.007 0.000 1.117 126 I CB 0.270 38.121 38.000 -0.249 0.000 1.091 126 I HN 0.058 nan 8.210 nan 0.000 0.410 127 A N 1.743 124.594 122.820 0.052 0.000 2.483 127 A HA 0.468 4.790 4.320 0.003 0.000 0.238 127 A C 0.094 177.724 177.584 0.078 0.000 1.070 127 A CA 0.110 52.194 52.037 0.080 0.000 0.770 127 A CB 0.213 19.270 19.000 0.097 0.000 1.008 127 A HN 0.575 nan 8.150 nan 0.000 0.497 128 R N 1.681 122.239 120.500 0.095 0.000 2.637 128 R HA 0.447 4.789 4.340 0.003 0.000 0.291 128 R C -1.879 174.463 176.300 0.069 0.000 0.963 128 R CA -1.670 54.465 56.100 0.058 0.000 0.901 128 R CB 1.681 31.984 30.300 0.004 0.000 1.160 128 R HN 0.552 nan 8.270 nan 0.000 0.457 129 P HA -0.027 nan 4.420 nan 0.000 0.236 129 P C -0.973 176.349 177.300 0.036 0.000 1.177 129 P CA 0.893 64.006 63.100 0.022 0.000 0.773 129 P CB 0.239 31.950 31.700 0.018 0.000 0.878 130 D N -2.073 118.356 120.400 0.049 0.000 2.692 130 D HA -0.003 4.639 4.640 0.003 0.000 0.290 130 D C 0.079 176.415 176.300 0.060 0.000 1.281 130 D CA -0.714 53.316 54.000 0.051 0.000 0.804 130 D CB -0.335 40.489 40.800 0.041 0.000 1.331 130 D HN -0.231 nan 8.370 nan 0.000 0.432 131 D N -0.528 119.907 120.400 0.058 0.000 2.378 131 D HA -0.111 4.531 4.640 0.003 0.000 0.227 131 D C 0.970 177.306 176.300 0.059 0.000 1.012 131 D CA 0.691 54.729 54.000 0.064 0.000 0.905 131 D CB -0.071 40.766 40.800 0.062 0.000 0.895 131 D HN 0.305 nan 8.370 nan 0.000 0.532 132 S N 0.011 115.743 115.700 0.053 0.000 2.527 132 S HA -0.029 4.443 4.470 0.003 0.000 0.222 132 S C 0.930 175.565 174.600 0.057 0.000 0.985 132 S CA -0.516 57.713 58.200 0.048 0.000 0.921 132 S CB -0.341 62.882 63.200 0.039 0.000 0.772 132 S HN 0.169 nan 8.310 nan 0.000 0.529 133 L N 3.271 124.536 121.223 0.071 0.000 2.356 133 L HA 0.370 4.712 4.340 0.003 0.000 0.282 133 L C 0.216 177.143 176.870 0.096 0.000 1.132 133 L CA -0.178 54.714 54.840 0.087 0.000 0.923 133 L CB 0.023 42.144 42.059 0.102 0.000 1.278 133 L HN 0.263 nan 8.230 nan 0.000 0.436 134 E N 6.034 126.284 120.200 0.084 0.000 2.729 134 E HA -0.019 4.333 4.350 0.003 0.000 0.246 134 E C -2.074 174.588 176.600 0.104 0.000 0.984 134 E CA -1.158 55.289 56.400 0.079 0.000 0.951 134 E CB 0.486 30.215 29.700 0.050 0.000 0.914 134 E HN 0.413 nan 8.360 nan 0.000 0.509 135 P HA -0.055 nan 4.420 nan 0.000 0.272 135 P C 0.074 177.456 177.300 0.137 0.000 1.230 135 P CA -0.164 63.021 63.100 0.142 0.000 0.788 135 P CB 0.370 32.144 31.700 0.123 0.000 0.949 136 F N 1.392 121.363 119.950 0.034 0.000 2.120 136 F HA -0.227 4.303 4.527 0.005 0.000 0.300 136 F C 1.870 177.643 175.800 -0.046 0.000 1.095 136 F CA 1.604 59.573 58.000 -0.051 0.000 1.249 136 F CB -0.649 38.223 39.000 -0.213 0.000 0.995 136 F HN 0.199 nan 8.300 nan 0.000 0.480 137 F N 0.917 120.759 119.950 -0.180 0.000 2.325 137 F HA -0.106 4.424 4.527 0.005 0.000 0.299 137 F C 2.138 177.807 175.800 -0.219 0.000 1.090 137 F CA 1.425 59.263 58.000 -0.271 0.000 1.392 137 F CB -0.446 38.501 39.000 -0.088 0.000 1.053 137 F HN -0.065 nan 8.300 nan 0.000 0.521 138 D N -0.519 119.887 120.400 0.009 0.000 2.097 138 D HA -0.153 4.489 4.640 0.003 0.000 0.195 138 D C 2.434 178.636 176.300 -0.163 0.000 0.989 138 D CA 1.577 55.569 54.000 -0.013 0.000 0.827 138 D CB -0.585 40.251 40.800 0.061 0.000 0.966 138 D HN 0.167 nan 8.370 nan 0.000 0.456 139 S N 0.825 116.388 115.700 -0.229 0.000 2.374 139 S HA -0.175 4.297 4.470 0.003 0.000 0.227 139 S C 1.967 176.335 174.600 -0.386 0.000 1.037 139 S CA 0.668 58.709 58.200 -0.265 0.000 1.024 139 S CB -0.399 62.654 63.200 -0.244 0.000 0.861 139 S HN 0.211 nan 8.310 nan 0.000 0.456 140 L N 1.734 122.559 121.223 -0.664 0.000 2.017 140 L HA -0.060 4.282 4.340 0.003 0.000 0.208 140 L C 2.193 178.775 176.870 -0.480 0.000 1.073 140 L CA 1.607 56.027 54.840 -0.700 0.000 0.745 140 L CB -0.533 40.855 42.059 -1.118 0.000 0.894 140 L HN 0.132 nan 8.230 nan 0.000 0.432 141 V N -0.275 119.363 119.914 -0.459 0.000 2.427 141 V HA -0.265 3.857 4.120 0.003 0.000 0.248 141 V C 2.626 178.614 176.094 -0.176 0.000 1.051 141 V CA 2.049 64.195 62.300 -0.256 0.000 1.048 141 V CB -0.618 31.131 31.823 -0.122 0.000 0.666 141 V HN 0.506 nan 8.190 nan 0.000 0.456 142 K N -0.108 120.193 120.400 -0.166 0.000 2.057 142 K HA -0.182 4.140 4.320 0.003 0.000 0.206 142 K C 2.086 178.598 176.600 -0.147 0.000 1.050 142 K CA 1.524 57.739 56.287 -0.120 0.000 0.935 142 K CB -0.050 32.396 32.500 -0.090 0.000 0.715 142 K HN 0.491 nan 8.250 nan 0.000 0.439 143 Q N -0.168 119.527 119.800 -0.175 0.000 2.425 143 Q HA 0.024 4.367 4.340 0.003 0.000 0.204 143 Q C 0.114 175.998 176.000 -0.193 0.000 0.933 143 Q CA 0.700 56.404 55.803 -0.164 0.000 0.939 143 Q CB 0.986 29.639 28.738 -0.142 0.000 1.044 143 Q HN 0.401 nan 8.270 nan 0.000 0.513 144 T N -4.143 110.275 114.554 -0.227 0.000 2.669 144 T HA 0.253 4.605 4.350 0.003 0.000 0.283 144 T C 0.165 174.685 174.700 -0.299 0.000 1.019 144 T CA -0.820 61.137 62.100 -0.239 0.000 1.039 144 T CB 0.876 69.664 68.868 -0.133 0.000 1.374 144 T HN 0.004 nan 8.240 nan 0.000 0.523 145 H N -0.478 118.573 119.070 -0.032 0.000 2.505 145 H HA 0.394 4.950 4.556 0.001 0.000 0.289 145 H C 0.180 175.509 175.328 0.002 0.000 1.052 145 H CA -0.076 55.966 56.048 -0.010 0.000 1.156 145 H CB -0.037 29.727 29.762 0.003 0.000 1.507 145 H HN 0.257 nan 8.280 nan 0.000 0.548 146 V N 3.874 123.817 119.914 0.049 0.000 2.585 146 V HA 0.034 4.156 4.120 0.003 0.000 0.296 146 V C -1.709 174.423 176.094 0.064 0.000 1.035 146 V CA -1.102 61.225 62.300 0.046 0.000 1.084 146 V CB 0.812 32.611 31.823 -0.039 0.000 0.953 146 V HN 0.172 nan 8.190 nan 0.000 0.483 147 P HA 0.116 nan 4.420 nan 0.000 0.272 147 P C -0.246 177.164 177.300 0.183 0.000 1.223 147 P CA -0.442 62.736 63.100 0.130 0.000 0.784 147 P CB 0.349 32.129 31.700 0.133 0.000 0.923 148 N N 2.056 120.870 118.700 0.191 0.000 3.178 148 N HA 0.262 5.004 4.740 0.003 0.000 0.300 148 N C -1.126 174.550 175.510 0.277 0.000 1.242 148 N CA -0.043 53.184 53.050 0.296 0.000 1.192 148 N CB -1.357 37.266 38.487 0.227 0.000 1.463 148 N HN 0.242 nan 8.380 nan 0.000 0.539 149 L N -1.231 120.177 121.223 0.308 0.000 2.724 149 L HA 0.724 5.066 4.340 0.003 0.000 0.258 149 L C -1.257 175.702 176.870 0.148 0.000 0.967 149 L CA -1.350 53.550 54.840 0.101 0.000 0.891 149 L CB 0.629 42.688 42.059 -0.000 0.000 1.456 149 L HN -0.040 nan 8.230 nan 0.000 0.416 150 F N -0.903 118.956 119.950 -0.151 0.000 2.650 150 F HA 1.009 5.538 4.527 0.003 0.000 0.320 150 F C -0.411 175.300 175.800 -0.149 0.000 1.091 150 F CA -0.524 57.379 58.000 -0.162 0.000 0.962 150 F CB 1.678 40.509 39.000 -0.281 0.000 1.363 150 F HN 0.794 nan 8.300 nan 0.000 0.482 151 S N 1.003 116.678 115.700 -0.042 0.000 2.549 151 S HA 0.820 5.292 4.470 0.003 0.000 0.280 151 S C -1.501 173.084 174.600 -0.025 0.000 1.109 151 S CA -0.871 57.199 58.200 -0.217 0.000 0.905 151 S CB 1.742 64.638 63.200 -0.506 0.000 1.081 151 S HN 0.817 nan 8.310 nan 0.000 0.477 152 L N 2.056 123.238 121.223 -0.068 0.000 2.305 152 L HA 0.543 4.885 4.340 0.003 0.000 0.284 152 L C -0.078 176.840 176.870 0.080 0.000 1.013 152 L CA -0.413 54.437 54.840 0.016 0.000 0.819 152 L CB 1.726 43.791 42.059 0.010 0.000 1.227 152 L HN 0.737 nan 8.230 nan 0.000 0.417 153 Q N 4.994 124.891 119.800 0.162 0.000 2.431 153 Q HA 0.450 4.792 4.340 0.003 0.000 0.249 153 Q C -1.422 174.552 176.000 -0.043 0.000 1.025 153 Q CA -0.579 55.314 55.803 0.151 0.000 0.835 153 Q CB 1.041 29.883 28.738 0.173 0.000 1.207 153 Q HN 0.620 nan 8.270 nan 0.000 0.490 154 L N 3.520 124.664 121.223 -0.131 0.000 2.264 154 L HA 0.316 4.658 4.340 0.003 0.000 0.289 154 L C 0.509 177.358 176.870 -0.036 0.000 1.044 154 L CA -0.732 53.914 54.840 -0.324 0.000 0.807 154 L CB 0.950 42.656 42.059 -0.589 0.000 1.192 154 L HN 0.759 nan 8.230 nan 0.000 0.425 155 c N 1.229 119.878 118.600 0.082 0.000 3.082 155 c HA 0.422 4.994 4.570 0.003 0.000 0.281 155 c C 1.252 175.446 174.090 0.174 0.000 1.450 155 c CA 0.446 56.845 56.329 0.116 0.000 1.688 155 c CB -0.494 42.067 42.510 0.084 0.000 2.049 155 c HN 1.086 nan 8.230 nan 0.000 0.641 156 G N 0.859 109.787 108.800 0.215 0.000 2.788 156 G HA2 0.429 4.391 3.960 0.003 0.000 0.249 156 G HA3 0.429 4.391 3.960 0.003 0.000 0.249 156 G C -0.010 174.919 174.900 0.048 0.000 1.008 156 G CA 0.120 45.294 45.100 0.122 0.000 1.220 156 G HN 2.292 nan 8.290 nan 0.000 0.506 169 S N 0.727 116.415 115.700 -0.020 0.000 2.480 169 S HA 0.623 5.095 4.470 0.003 0.000 0.286 169 S C -0.066 174.506 174.600 -0.048 0.000 1.180 169 S CA 0.248 58.429 58.200 -0.031 0.000 1.075 169 S CB 0.971 64.162 63.200 -0.016 0.000 0.996 169 S HN 1.661 nan 8.310 nan 0.000 0.487 170 V N 2.096 121.956 119.914 -0.090 0.000 3.074 170 V HA 1.089 5.211 4.120 0.003 0.000 0.314 170 V C 0.238 176.301 176.094 -0.052 0.000 1.117 170 V CA -0.326 61.922 62.300 -0.087 0.000 1.014 170 V CB 1.338 33.024 31.823 -0.229 0.000 1.057 170 V HN 1.024 nan 8.190 nan 0.000 0.438 171 G N -0.965 107.880 108.800 0.077 0.000 2.682 171 G HA2 0.943 4.905 3.960 0.003 0.000 0.290 171 G HA3 0.943 4.905 3.960 0.003 0.000 0.290 171 G C -0.485 174.520 174.900 0.175 0.000 1.425 171 G CA -0.180 44.971 45.100 0.086 0.000 0.807 171 G HN 1.810 nan 8.290 nan 0.000 0.482 172 G N -1.387 107.459 108.800 0.077 0.000 2.341 172 G HA2 0.609 4.571 3.960 0.003 0.000 0.299 172 G HA3 0.609 4.571 3.960 0.003 0.000 0.299 172 G C -1.406 173.491 174.900 -0.005 0.000 1.274 172 G CA 0.097 45.205 45.100 0.013 0.000 0.853 172 G HN 1.308 nan 8.290 nan 0.000 0.493 173 S N -0.267 115.427 115.700 -0.011 0.000 2.575 173 S HA 0.590 5.062 4.470 0.003 0.000 0.278 173 S C -0.592 174.025 174.600 0.029 0.000 1.139 173 S CA -0.480 57.731 58.200 0.019 0.000 0.954 173 S CB 1.663 64.887 63.200 0.040 0.000 1.054 173 S HN 0.782 nan 8.310 nan 0.000 0.483 174 M N 4.901 124.515 119.600 0.022 0.000 2.066 174 M HA 0.464 4.946 4.480 0.003 0.000 0.340 174 M C -1.525 174.807 176.300 0.053 0.000 1.053 174 M CA -0.673 54.646 55.300 0.031 0.000 0.983 174 M CB 0.115 32.703 32.600 -0.020 0.000 1.520 174 M HN 0.462 nan 8.290 nan 0.000 0.428 175 I N 6.702 127.307 120.570 0.058 0.000 2.301 175 I HA 0.239 4.411 4.170 0.003 0.000 0.292 175 I C -0.067 176.040 176.117 -0.016 0.000 1.046 175 I CA -0.436 60.845 61.300 -0.032 0.000 1.282 175 I CB 0.211 38.135 38.000 -0.127 0.000 1.409 175 I HN 0.598 nan 8.210 nan 0.000 0.484 176 I N 5.551 126.134 120.570 0.022 0.000 2.312 176 I HA 0.284 4.456 4.170 0.003 0.000 0.291 176 I C 1.262 177.426 176.117 0.078 0.000 1.031 176 I CA 0.136 61.526 61.300 0.148 0.000 1.293 176 I CB 0.478 38.582 38.000 0.173 0.000 1.403 176 I HN 0.898 nan 8.210 nan 0.000 0.484 177 G N 4.401 113.289 108.800 0.147 0.000 2.141 177 G HA2 -0.094 3.868 3.960 0.003 0.000 0.242 177 G HA3 -0.094 3.868 3.960 0.003 0.000 0.242 177 G C 0.354 175.230 174.900 -0.041 0.000 0.982 177 G CA -0.033 45.135 45.100 0.112 0.000 0.662 177 G HN 1.180 nan 8.290 nan 0.000 0.527 178 G N -1.337 107.296 108.800 -0.279 0.000 2.490 178 G HA2 0.637 4.599 3.960 0.003 0.000 0.308 178 G HA3 0.637 4.599 3.960 0.003 0.000 0.308 178 G C -1.512 173.158 174.900 -0.382 0.000 1.286 178 G CA -0.413 44.440 45.100 -0.412 0.000 0.825 178 G HN 0.768 nan 8.290 nan 0.000 0.479 179 I N 0.725 121.150 120.570 -0.241 0.000 2.545 179 I HA 0.349 4.521 4.170 0.003 0.000 0.292 179 I C -1.438 174.659 176.117 -0.034 0.000 1.040 179 I CA -0.702 60.580 61.300 -0.030 0.000 1.068 179 I CB 2.408 40.442 38.000 0.056 0.000 1.251 179 I HN 0.363 nan 8.210 nan 0.000 0.424 180 D N 4.939 125.378 120.400 0.064 0.000 2.392 180 D HA 0.202 4.844 4.640 0.003 0.000 0.228 180 D C 0.865 177.116 176.300 -0.082 0.000 1.074 180 D CA -0.220 53.793 54.000 0.022 0.000 0.838 180 D CB 0.844 41.692 40.800 0.079 0.000 1.067 180 D HN 0.461 nan 8.370 nan 0.000 0.511 181 H N 1.708 120.830 119.070 0.086 0.000 2.521 181 H HA -0.080 4.478 4.556 0.003 0.000 0.286 181 H C 1.748 176.885 175.328 -0.318 0.000 1.034 181 H CA 1.063 57.040 56.048 -0.117 0.000 1.278 181 H CB 0.110 29.815 29.762 -0.096 0.000 1.386 181 H HN 0.399 nan 8.280 nan 0.000 0.567 182 S N 0.317 115.961 115.700 -0.093 0.000 2.561 182 S HA 0.033 4.505 4.470 0.003 0.000 0.225 182 S C 1.864 176.364 174.600 -0.167 0.000 0.977 182 S CA 0.034 58.160 58.200 -0.124 0.000 0.926 182 S CB -0.416 62.749 63.200 -0.059 0.000 0.769 182 S HN 0.275 nan 8.310 nan 0.000 0.533 183 L N 0.186 121.257 121.223 -0.254 0.000 2.509 183 L HA 0.295 4.637 4.340 0.003 0.000 0.222 183 L C 0.609 177.359 176.870 -0.201 0.000 1.123 183 L CA -0.006 54.635 54.840 -0.332 0.000 0.856 183 L CB -0.310 41.313 42.059 -0.727 0.000 0.985 183 L HN 0.610 nan 8.230 nan 0.000 0.456 184 Y N -2.382 117.771 120.300 -0.245 0.000 2.644 184 Y HA 0.702 5.253 4.550 0.003 0.000 0.338 184 Y C -0.245 175.650 175.900 -0.008 0.000 1.119 184 Y CA -1.233 56.825 58.100 -0.070 0.000 1.060 184 Y CB 1.152 39.638 38.460 0.043 0.000 1.294 184 Y HN -0.135 nan 8.280 nan 0.000 0.472 185 T N -1.564 113.069 114.554 0.132 0.000 2.907 185 T HA 0.741 5.093 4.350 0.003 0.000 0.290 185 T C 0.508 175.322 174.700 0.191 0.000 1.066 185 T CA -0.289 61.831 62.100 0.033 0.000 1.012 185 T CB 1.041 69.915 68.868 0.009 0.000 1.184 185 T HN 2.158 nan 8.240 nan 0.000 0.522 186 G N 1.120 109.988 108.800 0.114 0.000 2.581 186 G HA2 -0.086 3.876 3.960 0.003 0.000 0.291 186 G HA3 -0.086 3.876 3.960 0.003 0.000 0.291 186 G C 0.104 175.162 174.900 0.263 0.000 1.277 186 G CA 0.195 45.392 45.100 0.162 0.000 0.959 186 G HN 1.686 nan 8.290 nan 0.000 0.554 187 S N -1.429 114.426 115.700 0.259 0.000 2.568 187 S HA 0.698 5.170 4.470 0.003 0.000 0.302 187 S C 0.130 174.774 174.600 0.073 0.000 1.082 187 S CA -0.617 57.695 58.200 0.186 0.000 1.009 187 S CB 1.167 64.400 63.200 0.055 0.000 1.069 187 S HN 0.804 nan 8.310 nan 0.000 0.500 188 L N 3.241 124.368 121.223 -0.160 0.000 2.380 188 L HA 0.343 4.685 4.340 0.003 0.000 0.273 188 L C -0.999 175.496 176.870 -0.625 0.000 1.138 188 L CA -0.131 54.445 54.840 -0.440 0.000 0.832 188 L CB 0.477 42.159 42.059 -0.629 0.000 1.124 188 L HN 0.688 nan 8.230 nan 0.000 0.454 189 W N 2.725 123.606 121.300 -0.699 0.000 2.656 189 W HA 0.452 5.114 4.660 0.004 0.000 0.327 189 W C -0.798 175.113 176.519 -1.012 0.000 1.041 189 W CA -0.270 56.511 57.345 -0.940 0.000 1.229 189 W CB 1.109 29.653 29.460 -1.528 0.000 1.397 189 W HN 0.180 nan 8.180 nan 0.000 0.479 190 Y N 1.408 121.508 120.300 -0.333 0.000 2.409 190 Y HA 0.568 5.120 4.550 0.004 0.000 0.339 190 Y C 0.555 176.605 175.900 0.250 0.000 1.033 190 Y CA -0.788 57.280 58.100 -0.053 0.000 1.094 190 Y CB 2.232 40.642 38.460 -0.084 0.000 1.210 190 Y HN 0.161 nan 8.280 nan 0.000 0.456 191 T N 4.268 119.123 114.554 0.503 0.000 2.887 191 T HA 0.522 4.874 4.350 0.003 0.000 0.288 191 T C -2.889 171.983 174.700 0.288 0.000 1.021 191 T CA -2.639 59.736 62.100 0.458 0.000 1.000 191 T CB 1.199 70.323 68.868 0.427 0.000 1.034 191 T HN 0.245 nan 8.240 nan 0.000 0.467 192 P HA 0.322 nan 4.420 nan 0.000 0.275 192 P C -0.575 176.835 177.300 0.183 0.000 1.227 192 P CA -0.274 62.929 63.100 0.172 0.000 0.781 192 P CB 0.334 32.117 31.700 0.138 0.000 0.906 193 I N 3.598 124.278 120.570 0.183 0.000 2.421 193 I HA 0.114 4.286 4.170 0.003 0.000 0.291 193 I C 1.986 178.207 176.117 0.174 0.000 1.089 193 I CA 0.053 61.487 61.300 0.224 0.000 1.354 193 I CB 0.386 38.552 38.000 0.278 0.000 1.413 193 I HN 0.439 nan 8.210 nan 0.000 0.513 194 R N 5.577 126.192 120.500 0.193 0.000 2.070 194 R HA -0.058 4.284 4.340 0.003 0.000 0.232 194 R C 0.967 177.330 176.300 0.105 0.000 1.138 194 R CA 1.412 57.602 56.100 0.150 0.000 0.936 194 R CB 0.246 30.654 30.300 0.180 0.000 0.839 194 R HN 0.612 nan 8.270 nan 0.000 0.429 195 R N -0.077 120.514 120.500 0.151 0.000 2.771 195 R HA 0.150 4.492 4.340 0.003 0.000 0.274 195 R C -1.459 174.884 176.300 0.072 0.000 0.987 195 R CA -0.504 55.607 56.100 0.018 0.000 0.908 195 R CB 1.707 31.905 30.300 -0.168 0.000 1.213 195 R HN 0.008 nan 8.270 nan 0.000 0.468 196 E N 3.909 123.985 120.200 -0.205 0.000 1.932 196 E HA 0.112 4.464 4.350 0.003 0.000 0.259 196 E C -0.451 176.041 176.600 -0.180 0.000 1.099 196 E CA -0.234 55.752 56.400 -0.690 0.000 0.970 196 E CB 0.257 29.165 29.700 -1.320 0.000 1.143 196 E HN 0.534 nan 8.360 nan 0.000 0.441 197 W N 1.537 122.801 121.300 -0.061 0.000 4.600 197 W HA 0.218 4.880 4.660 0.003 0.000 0.182 197 W C -0.093 176.449 176.519 0.038 0.000 2.575 197 W CA -0.247 57.121 57.345 0.039 0.000 2.151 197 W CB -0.741 28.734 29.460 0.025 0.000 1.520 197 W HN 0.051 nan 8.180 nan 0.000 0.733 198 Y N 0.566 120.680 120.300 -0.311 0.000 2.289 198 Y HA 0.247 4.799 4.550 0.004 0.000 0.332 198 Y C -0.069 175.795 175.900 -0.059 0.000 1.324 198 Y CA -0.324 57.590 58.100 -0.310 0.000 1.478 198 Y CB -0.014 38.104 38.460 -0.571 0.000 1.378 198 Y HN -0.188 nan 8.280 nan 0.000 0.558 199 Y N 0.972 121.490 120.300 0.363 0.000 2.568 199 Y HA 0.103 4.655 4.550 0.003 0.000 0.338 199 Y C 0.452 176.523 175.900 0.285 0.000 1.245 199 Y CA -0.359 57.965 58.100 0.373 0.000 1.667 199 Y CB -0.529 38.157 38.460 0.377 0.000 1.568 199 Y HN 0.388 nan 8.280 nan 0.000 0.471 200 E N 2.520 122.964 120.200 0.405 0.000 2.283 200 E HA 0.505 4.857 4.350 0.003 0.000 0.278 200 E C -0.783 175.994 176.600 0.295 0.000 1.027 200 E CA -0.482 56.121 56.400 0.339 0.000 0.843 200 E CB 1.007 31.005 29.700 0.497 0.000 1.062 200 E HN 0.418 nan 8.360 nan 0.000 0.401 201 V N 1.147 121.197 119.914 0.227 0.000 3.181 201 V HA 0.616 4.738 4.120 0.003 0.000 0.308 201 V C -0.777 175.403 176.094 0.144 0.000 1.214 201 V CA -0.989 61.422 62.300 0.186 0.000 1.053 201 V CB 1.696 33.625 31.823 0.178 0.000 1.069 201 V HN 0.583 nan 8.190 nan 0.000 0.441 202 I N 2.063 122.700 120.570 0.111 0.000 2.382 202 I HA 0.498 4.670 4.170 0.003 0.000 0.286 202 I C -0.495 175.642 176.117 0.033 0.000 1.002 202 I CA -0.427 60.929 61.300 0.092 0.000 1.135 202 I CB 1.718 39.779 38.000 0.103 0.000 1.288 202 I HN 0.514 nan 8.210 nan 0.000 0.448 203 I N 6.718 127.306 120.570 0.030 0.000 2.441 203 I HA 0.090 4.262 4.170 0.003 0.000 0.287 203 I C 1.124 177.266 176.117 0.042 0.000 1.049 203 I CA -0.132 61.145 61.300 -0.038 0.000 1.381 203 I CB 1.286 39.245 38.000 -0.070 0.000 1.409 203 I HN 0.501 nan 8.210 nan 0.000 0.523 204 V N 2.570 122.475 119.914 -0.015 0.000 3.477 204 V HA 0.466 4.588 4.120 0.003 0.000 0.297 204 V C 0.435 176.544 176.094 0.025 0.000 1.433 204 V CA -0.096 62.232 62.300 0.047 0.000 1.052 204 V CB -0.147 31.677 31.823 0.002 0.000 0.895 204 V HN 0.875 nan 8.190 nan 0.000 0.438 205 R N -0.547 119.876 120.500 -0.128 0.000 2.725 205 R HA 0.650 4.992 4.340 0.003 0.000 0.254 205 R C -2.414 173.672 176.300 -0.357 0.000 1.076 205 R CA -0.308 55.653 56.100 -0.232 0.000 0.940 205 R CB 2.453 32.468 30.300 -0.475 0.000 1.260 205 R HN 0.056 nan 8.270 nan 0.000 0.466 206 V N 2.653 122.317 119.914 -0.417 0.000 2.623 206 V HA 0.478 4.600 4.120 0.003 0.000 0.304 206 V C -0.816 175.198 176.094 -0.134 0.000 1.054 206 V CA -0.738 61.353 62.300 -0.348 0.000 0.882 206 V CB 1.961 33.421 31.823 -0.606 0.000 1.002 206 V HN 0.740 nan 8.190 nan 0.000 0.424 207 E N 3.561 123.722 120.200 -0.065 0.000 2.248 207 E HA 0.634 4.986 4.350 0.003 0.000 0.267 207 E C -1.563 175.012 176.600 -0.041 0.000 0.877 207 E CA -0.802 55.581 56.400 -0.028 0.000 0.759 207 E CB 2.863 32.583 29.700 0.033 0.000 1.182 207 E HN 0.503 nan 8.360 nan 0.000 0.418 208 I N 3.838 124.391 120.570 -0.029 0.000 2.355 208 I HA 0.185 4.357 4.170 0.003 0.000 0.288 208 I C 0.411 176.534 176.117 0.010 0.000 0.999 208 I CA 0.036 61.327 61.300 -0.015 0.000 1.163 208 I CB 0.997 38.980 38.000 -0.028 0.000 1.316 208 I HN 0.532 nan 8.210 nan 0.000 0.454 209 N N 4.616 123.335 118.700 0.032 0.000 2.922 209 N HA -0.254 4.488 4.740 0.003 0.000 0.224 209 N C 1.031 176.557 175.510 0.026 0.000 0.833 209 N CA 2.116 55.190 53.050 0.040 0.000 1.103 209 N CB -0.859 37.653 38.487 0.043 0.000 1.000 209 N HN 0.994 nan 8.380 nan 0.000 0.621 210 G N -2.205 106.604 108.800 0.013 0.000 3.382 210 G HA2 -0.148 3.814 3.960 0.003 0.000 0.214 210 G HA3 -0.148 3.814 3.960 0.003 0.000 0.214 210 G C -0.633 174.267 174.900 0.000 0.000 1.025 210 G CA -0.010 45.097 45.100 0.012 0.000 0.869 210 G HN 0.214 nan 8.290 nan 0.000 0.458 211 Q N 2.210 122.008 119.800 -0.003 0.000 2.301 211 Q HA 0.241 4.583 4.340 0.003 0.000 0.262 211 Q C 0.168 176.156 176.000 -0.021 0.000 1.168 211 Q CA 0.238 56.033 55.803 -0.012 0.000 0.908 211 Q CB 1.119 29.850 28.738 -0.012 0.000 1.348 211 Q HN 0.615 nan 8.270 nan 0.000 0.441 212 D N 1.876 122.256 120.400 -0.032 0.000 2.278 212 D HA -0.062 4.580 4.640 0.003 0.000 0.240 212 D C 0.676 176.964 176.300 -0.019 0.000 1.347 212 D CA 0.260 54.234 54.000 -0.043 0.000 0.945 212 D CB 0.631 41.383 40.800 -0.080 0.000 1.175 212 D HN 0.457 nan 8.370 nan 0.000 0.519 213 L N -0.487 120.742 121.223 0.010 0.000 2.878 213 L HA 0.252 4.594 4.340 0.003 0.000 0.253 213 L C 0.575 177.472 176.870 0.046 0.000 1.135 213 L CA -0.235 54.628 54.840 0.039 0.000 0.943 213 L CB 0.035 42.149 42.059 0.092 0.000 1.307 213 L HN 0.519 nan 8.230 nan 0.000 0.545 214 K N 0.940 121.363 120.400 0.039 0.000 3.129 214 K HA -0.151 4.171 4.320 0.003 0.000 0.273 214 K C -0.195 176.395 176.600 -0.017 0.000 1.123 214 K CA 0.769 57.057 56.287 0.002 0.000 0.800 214 K CB -1.152 31.339 32.500 -0.015 0.000 1.238 214 K HN 0.312 nan 8.250 nan 0.000 0.492 215 M N 0.486 120.075 119.600 -0.017 0.000 2.478 215 M HA 0.138 4.620 4.480 0.003 0.000 0.327 215 M C 0.324 176.480 176.300 -0.240 0.000 1.187 215 M CA -0.747 54.464 55.300 -0.148 0.000 1.022 215 M CB 1.037 33.483 32.600 -0.256 0.000 1.629 215 M HN -0.043 nan 8.290 nan 0.000 0.461 216 D N 1.735 121.999 120.400 -0.226 0.000 2.479 216 D HA -0.036 4.606 4.640 0.003 0.000 0.257 216 D C 1.263 177.341 176.300 -0.369 0.000 1.230 216 D CA -0.118 53.753 54.000 -0.216 0.000 0.912 216 D CB 0.707 41.409 40.800 -0.163 0.000 1.130 216 D HN 0.773 nan 8.370 nan 0.000 0.515 217 c N 3.798 122.239 118.600 -0.265 0.000 2.403 217 c HA -0.109 4.463 4.570 0.003 0.000 0.282 217 c C 2.288 176.251 174.090 -0.212 0.000 1.297 217 c CA 0.381 56.560 56.329 -0.249 0.000 1.785 217 c CB -0.748 41.804 42.510 0.070 0.000 1.963 217 c HN 0.712 nan 8.230 nan 0.000 0.507 218 K N 0.759 121.076 120.400 -0.139 0.000 2.152 218 K HA -0.148 4.174 4.320 0.003 0.000 0.206 218 K C 2.174 178.748 176.600 -0.043 0.000 1.048 218 K CA 1.587 57.850 56.287 -0.041 0.000 0.933 218 K CB -0.130 32.353 32.500 -0.029 0.000 0.721 218 K HN 0.517 nan 8.250 nan 0.000 0.447 219 E N -0.003 120.084 120.200 -0.188 0.000 2.118 219 E HA -0.223 4.129 4.350 0.003 0.000 0.195 219 E C 1.811 178.422 176.600 0.019 0.000 0.992 219 E CA 1.445 57.772 56.400 -0.122 0.000 0.804 219 E CB -0.470 29.095 29.700 -0.225 0.000 0.741 219 E HN 0.575 nan 8.360 nan 0.000 0.458 220 Y N 0.782 121.119 120.300 0.061 0.000 2.384 220 Y HA -0.093 4.459 4.550 0.003 0.000 0.289 220 Y C 1.228 177.167 175.900 0.065 0.000 1.152 220 Y CA 0.490 58.619 58.100 0.047 0.000 1.258 220 Y CB 0.064 38.533 38.460 0.014 0.000 0.979 220 Y HN 0.023 nan 8.280 nan 0.000 0.549 221 N N -0.985 117.849 118.700 0.224 0.000 2.497 221 N HA 0.009 4.751 4.740 0.003 0.000 0.284 221 N C -1.399 174.240 175.510 0.215 0.000 1.459 221 N CA -0.098 53.067 53.050 0.193 0.000 0.899 221 N CB 0.372 38.974 38.487 0.192 0.000 1.316 221 N HN 0.164 nan 8.380 nan 0.000 0.500 222 Y N 2.752 123.065 120.300 0.022 0.000 2.417 222 Y HA 0.199 4.751 4.550 0.003 0.000 0.336 222 Y C 0.385 176.218 175.900 -0.111 0.000 0.961 222 Y CA -1.454 56.606 58.100 -0.066 0.000 1.215 222 Y CB 0.546 38.979 38.460 -0.044 0.000 1.120 222 Y HN 0.028 nan 8.280 nan 0.000 0.499 223 D N 4.028 124.130 120.400 -0.497 0.000 2.368 223 D HA 0.119 4.761 4.640 0.003 0.000 0.218 223 D C -0.582 175.690 176.300 -0.046 0.000 1.112 223 D CA -0.012 53.757 54.000 -0.385 0.000 0.834 223 D CB 0.063 40.389 40.800 -0.790 0.000 0.953 223 D HN 0.615 nan 8.370 nan 0.000 0.505 224 K N -2.103 118.294 120.400 -0.004 0.000 2.625 224 K HA 0.544 4.866 4.320 0.003 0.000 0.284 224 K C -1.640 174.976 176.600 0.026 0.000 0.984 224 K CA -0.821 55.515 56.287 0.083 0.000 0.865 224 K CB 1.063 33.614 32.500 0.086 0.000 1.468 224 K HN -0.176 nan 8.250 nan 0.000 0.407 225 S N 1.468 117.207 115.700 0.065 0.000 2.561 225 S HA 0.645 5.117 4.470 0.003 0.000 0.303 225 S C -0.370 174.254 174.600 0.040 0.000 1.110 225 S CA -0.863 57.360 58.200 0.038 0.000 1.034 225 S CB 0.570 63.811 63.200 0.068 0.000 1.010 225 S HN 0.595 nan 8.310 nan 0.000 0.482 226 I N -0.701 119.867 120.570 -0.002 0.000 3.108 226 I HA 0.821 4.993 4.170 0.003 0.000 0.312 226 I C -1.322 174.865 176.117 0.116 0.000 1.095 226 I CA -1.328 60.001 61.300 0.048 0.000 1.000 226 I CB 1.813 39.760 38.000 -0.089 0.000 1.229 226 I HN 0.265 nan 8.210 nan 0.000 0.454 227 V N 2.151 122.197 119.914 0.220 0.000 2.370 227 V HA 0.442 4.564 4.120 0.003 0.000 0.283 227 V C -1.073 175.174 176.094 0.254 0.000 1.023 227 V CA -0.017 62.425 62.300 0.236 0.000 0.857 227 V CB 0.946 32.910 31.823 0.235 0.000 0.985 227 V HN 0.749 nan 8.190 nan 0.000 0.443 228 D N 2.685 123.188 120.400 0.171 0.000 2.476 228 D HA 0.236 4.878 4.640 0.003 0.000 0.251 228 D C 1.004 177.357 176.300 0.090 0.000 1.291 228 D CA -0.086 53.991 54.000 0.130 0.000 0.939 228 D CB 2.009 42.860 40.800 0.085 0.000 1.221 228 D HN 0.487 nan 8.370 nan 0.000 0.567 229 S N 1.455 117.192 115.700 0.062 0.000 2.547 229 S HA 0.010 4.482 4.470 0.003 0.000 0.235 229 S C 1.688 176.305 174.600 0.028 0.000 0.980 229 S CA 0.634 58.853 58.200 0.031 0.000 0.941 229 S CB 0.047 63.224 63.200 -0.038 0.000 0.763 229 S HN 0.415 nan 8.310 nan 0.000 0.532 230 G N 0.017 108.821 108.800 0.006 0.000 3.042 230 G HA2 0.319 4.281 3.960 0.003 0.000 0.212 230 G HA3 0.319 4.281 3.960 0.003 0.000 0.212 230 G C 0.088 174.975 174.900 -0.021 0.000 1.166 230 G CA -0.059 45.020 45.100 -0.035 0.000 0.767 230 G HN 0.480 nan 8.290 nan 0.000 0.546 231 T N -0.311 114.251 114.554 0.013 0.000 2.841 231 T HA 0.406 4.758 4.350 0.003 0.000 0.283 231 T C 1.070 175.792 174.700 0.037 0.000 1.000 231 T CA -0.377 61.730 62.100 0.012 0.000 0.977 231 T CB 2.110 70.982 68.868 0.007 0.000 0.979 231 T HN -0.059 nan 8.240 nan 0.000 0.446 232 T N 2.368 116.940 114.554 0.031 0.000 2.852 232 T HA 0.054 4.406 4.350 0.003 0.000 0.256 232 T C 1.084 175.807 174.700 0.040 0.000 1.038 232 T CA 0.536 62.664 62.100 0.046 0.000 1.141 232 T CB -0.054 68.835 68.868 0.036 0.000 0.869 232 T HN 0.350 nan 8.240 nan 0.000 0.439 233 N N 1.310 120.019 118.700 0.015 0.000 2.424 233 N HA 0.307 5.049 4.740 0.003 0.000 0.257 233 N C -0.744 174.767 175.510 0.001 0.000 1.250 233 N CA -0.606 52.443 53.050 -0.003 0.000 0.946 233 N CB 0.312 38.781 38.487 -0.029 0.000 1.175 233 N HN 0.086 nan 8.380 nan 0.000 0.477 234 L N 1.664 122.878 121.223 -0.016 0.000 2.283 234 L HA 0.280 4.622 4.340 0.003 0.000 0.287 234 L C -0.234 176.623 176.870 -0.022 0.000 1.073 234 L CA 0.121 54.952 54.840 -0.015 0.000 0.822 234 L CB -0.143 41.900 42.059 -0.027 0.000 1.186 234 L HN 0.355 nan 8.230 nan 0.000 0.436 235 R N 5.971 126.461 120.500 -0.016 0.000 2.445 235 R HA 0.682 5.024 4.340 0.003 0.000 0.308 235 R C -1.255 175.046 176.300 0.003 0.000 0.961 235 R CA -0.745 55.340 56.100 -0.025 0.000 0.862 235 R CB 1.439 31.709 30.300 -0.051 0.000 1.144 235 R HN 0.585 nan 8.270 nan 0.000 0.447 236 L N 3.735 124.983 121.223 0.042 0.000 2.354 236 L HA 0.547 4.889 4.340 0.003 0.000 0.269 236 L C -2.305 174.619 176.870 0.091 0.000 1.005 236 L CA -2.684 52.216 54.840 0.101 0.000 0.819 236 L CB 2.063 44.239 42.059 0.195 0.000 1.311 236 L HN 0.270 nan 8.230 nan 0.000 0.423 237 P HA 0.064 nan 4.420 nan 0.000 0.269 237 P C -0.041 177.336 177.300 0.129 0.000 1.217 237 P CA -0.229 62.915 63.100 0.074 0.000 0.783 237 P CB 0.555 32.322 31.700 0.111 0.000 0.898 238 K N 1.541 121.998 120.400 0.096 0.000 2.052 238 K HA -0.267 4.055 4.320 0.003 0.000 0.215 238 K C 1.831 178.549 176.600 0.197 0.000 1.053 238 K CA 1.942 58.309 56.287 0.132 0.000 0.934 238 K CB -0.389 32.168 32.500 0.094 0.000 0.717 238 K HN 0.340 nan 8.250 nan 0.000 0.450 239 K N 0.845 121.337 120.400 0.153 0.000 2.148 239 K HA -0.087 4.235 4.320 0.003 0.000 0.204 239 K C 1.938 178.609 176.600 0.117 0.000 1.050 239 K CA 0.890 57.248 56.287 0.118 0.000 0.942 239 K CB 0.185 32.734 32.500 0.083 0.000 0.724 239 K HN -0.029 nan 8.250 nan 0.000 0.446 240 V N 0.599 120.606 119.914 0.155 0.000 2.591 240 V HA -0.155 3.967 4.120 0.003 0.000 0.249 240 V C 1.790 177.980 176.094 0.160 0.000 1.053 240 V CA 1.182 63.585 62.300 0.171 0.000 1.068 240 V CB -0.533 31.438 31.823 0.248 0.000 0.689 240 V HN 0.277 nan 8.190 nan 0.000 0.462 241 F N 1.559 121.544 119.950 0.059 0.000 2.095 241 F HA -0.194 4.335 4.527 0.003 0.000 0.298 241 F C 2.287 178.109 175.800 0.035 0.000 1.104 241 F CA 2.090 60.120 58.000 0.051 0.000 1.232 241 F CB -0.221 38.812 39.000 0.055 0.000 0.987 241 F HN 0.199 nan 8.300 nan 0.000 0.475 242 E N 0.178 120.370 120.200 -0.013 0.000 2.013 242 E HA -0.286 4.066 4.350 0.003 0.000 0.202 242 E C 2.309 178.791 176.600 -0.197 0.000 1.018 242 E CA 1.406 57.733 56.400 -0.123 0.000 0.834 242 E CB -0.637 29.066 29.700 0.005 0.000 0.770 242 E HN 0.466 nan 8.360 nan 0.000 0.459 243 A N 0.782 123.545 122.820 -0.095 0.000 2.070 243 A HA -0.061 4.261 4.320 0.003 0.000 0.220 243 A C 2.162 179.673 177.584 -0.120 0.000 1.159 243 A CA 1.590 53.576 52.037 -0.085 0.000 0.656 243 A CB -0.380 18.606 19.000 -0.023 0.000 0.800 243 A HN 0.319 nan 8.150 nan 0.000 0.453 244 A N -0.815 121.912 122.820 -0.155 0.000 1.861 244 A HA 0.127 4.449 4.320 0.003 0.000 0.212 244 A C 2.174 179.602 177.584 -0.260 0.000 1.199 244 A CA 1.357 53.295 52.037 -0.164 0.000 0.613 244 A CB -0.895 18.032 19.000 -0.122 0.000 0.846 244 A HN 0.295 nan 8.150 nan 0.000 0.446 245 V N 0.889 120.540 119.914 -0.440 0.000 2.295 245 V HA -0.287 3.835 4.120 0.003 0.000 0.246 245 V C 2.615 178.347 176.094 -0.602 0.000 1.049 245 V CA 2.457 64.392 62.300 -0.608 0.000 1.024 245 V CB -0.618 30.684 31.823 -0.868 0.000 0.648 245 V HN 0.735 nan 8.190 nan 0.000 0.447 246 K N -0.395 119.745 120.400 -0.434 0.000 2.160 246 K HA -0.227 4.095 4.320 0.003 0.000 0.206 246 K C 2.273 178.725 176.600 -0.246 0.000 1.047 246 K CA 2.016 58.114 56.287 -0.314 0.000 0.930 246 K CB -0.205 32.175 32.500 -0.201 0.000 0.720 246 K HN 0.455 nan 8.250 nan 0.000 0.450 247 S N -0.184 115.387 115.700 -0.214 0.000 2.456 247 S HA 0.079 4.551 4.470 0.003 0.000 0.224 247 S C 1.830 176.359 174.600 -0.119 0.000 1.035 247 S CA 0.038 58.156 58.200 -0.136 0.000 0.940 247 S CB -0.051 63.091 63.200 -0.096 0.000 0.799 247 S HN 0.346 nan 8.310 nan 0.000 0.508 248 I N 1.614 122.085 120.570 -0.166 0.000 2.202 248 I HA -0.112 4.060 4.170 0.003 0.000 0.242 248 I C 2.573 178.609 176.117 -0.134 0.000 1.091 248 I CA 1.237 62.484 61.300 -0.088 0.000 1.368 248 I CB -0.245 37.709 38.000 -0.078 0.000 1.058 248 I HN 0.292 nan 8.210 nan 0.000 0.410 249 K N 1.197 121.332 120.400 -0.442 0.000 2.113 249 K HA -0.238 4.084 4.320 0.003 0.000 0.208 249 K C 2.110 178.662 176.600 -0.079 0.000 1.047 249 K CA 1.680 57.742 56.287 -0.375 0.000 0.928 249 K CB -0.118 32.006 32.500 -0.628 0.000 0.716 249 K HN 0.335 nan 8.250 nan 0.000 0.446 250 A N 0.670 123.432 122.820 -0.097 0.000 1.969 250 A HA -0.017 4.305 4.320 0.003 0.000 0.218 250 A C 2.225 179.802 177.584 -0.012 0.000 1.169 250 A CA 1.556 53.567 52.037 -0.044 0.000 0.635 250 A CB -0.550 18.417 19.000 -0.054 0.000 0.810 250 A HN 0.461 nan 8.150 nan 0.000 0.445 251 A N 0.061 122.882 122.820 0.002 0.000 2.067 251 A HA 0.069 4.391 4.320 0.003 0.000 0.219 251 A C 1.789 179.381 177.584 0.014 0.000 1.158 251 A CA 1.623 53.674 52.037 0.024 0.000 0.661 251 A CB -0.478 18.560 19.000 0.064 0.000 0.801 251 A HN 0.983 nan 8.150 nan 0.000 0.452 252 S N -1.264 114.453 115.700 0.029 0.000 2.525 252 S HA 0.312 4.784 4.470 0.003 0.000 0.242 252 S C 0.305 174.908 174.600 0.005 0.000 1.164 252 S CA 0.046 58.228 58.200 -0.031 0.000 1.154 252 S CB 0.289 63.454 63.200 -0.059 0.000 0.875 252 S HN 0.137 nan 8.310 nan 0.000 0.482 253 S N 1.493 117.186 115.700 -0.012 0.000 2.754 253 S HA 0.070 4.542 4.470 0.003 0.000 0.223 253 S C 1.188 175.751 174.600 -0.061 0.000 0.951 253 S CA 0.099 58.282 58.200 -0.028 0.000 0.954 253 S CB -0.290 62.898 63.200 -0.020 0.000 0.780 253 S HN 0.700 nan 8.310 nan 0.000 0.509 254 T N 1.397 115.902 114.554 -0.082 0.000 3.081 254 T HA 0.182 4.534 4.350 0.003 0.000 0.255 254 T C 0.559 175.188 174.700 -0.117 0.000 1.113 254 T CA 0.503 62.550 62.100 -0.088 0.000 1.082 254 T CB 0.370 69.185 68.868 -0.088 0.000 0.939 254 T HN 0.366 nan 8.240 nan 0.000 0.506 255 E N 0.382 120.477 120.200 -0.175 0.000 2.416 255 E HA 0.486 4.838 4.350 0.003 0.000 0.273 255 E C -1.045 175.233 176.600 -0.537 0.000 0.935 255 E CA -0.761 55.434 56.400 -0.341 0.000 0.784 255 E CB 2.285 31.773 29.700 -0.354 0.000 1.301 255 E HN -0.102 nan 8.360 nan 0.000 0.454 256 K N 2.138 122.129 120.400 -0.682 0.000 2.345 256 K HA 0.469 4.791 4.320 0.003 0.000 0.255 256 K C -1.592 174.579 176.600 -0.715 0.000 0.934 256 K CA -0.408 55.569 56.287 -0.517 0.000 0.801 256 K CB 0.823 33.198 32.500 -0.207 0.000 1.137 256 K HN 0.304 nan 8.250 nan 0.000 0.424 257 F N 2.521 122.519 119.950 0.080 0.000 2.561 257 F HA 0.446 4.975 4.527 0.004 0.000 0.321 257 F C -1.804 174.014 175.800 0.029 0.000 1.065 257 F CA -2.299 55.670 58.000 -0.051 0.000 0.934 257 F CB 1.023 39.878 39.000 -0.241 0.000 1.215 257 F HN 0.395 nan 8.300 nan 0.000 0.471 258 P HA 0.085 nan 4.420 nan 0.000 0.269 258 P C 0.169 177.601 177.300 0.221 0.000 1.215 258 P CA -0.073 63.118 63.100 0.152 0.000 0.780 258 P CB 0.696 32.451 31.700 0.091 0.000 0.898 259 D N 1.724 122.276 120.400 0.253 0.000 2.221 259 D HA -0.123 4.519 4.640 0.003 0.000 0.204 259 D C 2.016 178.479 176.300 0.272 0.000 0.982 259 D CA 1.698 55.898 54.000 0.333 0.000 0.857 259 D CB -0.506 40.438 40.800 0.241 0.000 0.934 259 D HN 0.590 nan 8.370 nan 0.000 0.475 260 G N 0.422 109.334 108.800 0.186 0.000 2.422 260 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 260 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 260 G C 1.385 176.376 174.900 0.152 0.000 1.140 260 G CA 0.194 45.386 45.100 0.154 0.000 0.775 260 G HN 0.237 nan 8.290 nan 0.000 0.545 261 F N 0.775 120.687 119.950 -0.063 0.000 2.075 261 F HA -0.055 4.474 4.527 0.003 0.000 0.297 261 F C 2.347 178.083 175.800 -0.106 0.000 1.113 261 F CA 1.243 59.132 58.000 -0.186 0.000 1.218 261 F CB -0.636 38.094 39.000 -0.451 0.000 0.984 261 F HN 0.248 nan 8.300 nan 0.000 0.472 262 W N 0.593 121.678 121.300 -0.359 0.000 2.341 262 W HA -0.163 4.498 4.660 0.003 0.000 0.283 262 W C 2.012 178.593 176.519 0.103 0.000 1.215 262 W CA 0.513 57.612 57.345 -0.410 0.000 1.211 262 W CB -0.553 28.775 29.460 -0.220 0.000 1.131 262 W HN 0.043 nan 8.180 nan 0.000 0.552 263 L N 0.394 121.804 121.223 0.313 0.000 2.591 263 L HA 0.216 4.558 4.340 0.003 0.000 0.228 263 L C 1.717 178.686 176.870 0.165 0.000 1.133 263 L CA 0.790 55.795 54.840 0.275 0.000 0.880 263 L CB -1.139 41.048 42.059 0.214 0.000 1.033 263 L HN 0.279 nan 8.230 nan 0.000 0.450 264 G N 0.990 109.875 108.800 0.142 0.000 2.221 264 G HA2 -0.299 3.663 3.960 0.003 0.000 0.265 264 G HA3 -0.299 3.663 3.960 0.003 0.000 0.265 264 G C 0.625 175.579 174.900 0.089 0.000 1.041 264 G CA 0.655 45.819 45.100 0.107 0.000 0.807 264 G HN 0.495 nan 8.290 nan 0.000 0.502 265 E N -0.914 119.345 120.200 0.097 0.000 2.389 265 E HA 0.134 4.486 4.350 0.003 0.000 0.199 265 E C 1.170 177.821 176.600 0.085 0.000 0.978 265 E CA 0.864 57.315 56.400 0.084 0.000 0.912 265 E CB 0.271 30.022 29.700 0.086 0.000 0.907 265 E HN 0.815 nan 8.360 nan 0.000 0.494 266 Q N 0.617 120.483 119.800 0.111 0.000 2.462 266 Q HA 0.409 4.751 4.340 0.003 0.000 0.285 266 Q C -1.251 174.846 176.000 0.160 0.000 1.035 266 Q CA -0.984 54.880 55.803 0.101 0.000 0.799 266 Q CB 1.528 30.312 28.738 0.077 0.000 1.452 266 Q HN 0.043 nan 8.270 nan 0.000 0.404 267 L N -0.318 120.969 121.223 0.106 0.000 2.347 267 L HA 0.939 5.281 4.340 0.003 0.000 0.268 267 L C -0.893 175.945 176.870 -0.053 0.000 1.019 267 L CA -0.942 53.973 54.840 0.126 0.000 0.806 267 L CB 1.316 43.429 42.059 0.090 0.000 1.339 267 L HN 0.488 nan 8.230 nan 0.000 0.463 268 V N -0.693 119.119 119.914 -0.169 0.000 2.841 268 V HA 0.721 4.843 4.120 0.003 0.000 0.310 268 V C -1.081 174.738 176.094 -0.457 0.000 1.090 268 V CA -0.298 61.710 62.300 -0.486 0.000 0.930 268 V CB 1.732 32.957 31.823 -0.997 0.000 1.014 268 V HN 1.119 nan 8.190 nan 0.000 0.425 269 c N 5.167 123.375 118.600 -0.652 0.000 2.707 269 c HA 0.776 5.348 4.570 0.003 0.000 0.313 269 c C -0.944 172.795 174.090 -0.585 0.000 1.209 269 c CA -1.006 55.091 56.329 -0.388 0.000 1.635 269 c CB 1.578 43.959 42.510 -0.215 0.000 2.206 269 c HN 0.899 nan 8.230 nan 0.000 0.485 270 W N 0.296 121.596 121.300 0.000 0.000 3.032 270 W HA 0.357 5.019 4.660 0.003 0.000 0.335 270 W C -0.715 175.797 176.519 -0.012 0.000 1.154 270 W CA -0.497 56.845 57.345 -0.004 0.000 1.204 270 W CB 1.106 30.564 29.460 -0.004 0.000 1.416 270 W HN 0.698 nan 8.180 nan 0.000 0.521 271 Q N 1.315 121.235 119.800 0.200 0.000 2.304 271 Q HA 0.127 4.469 4.340 0.003 0.000 0.315 271 Q C 0.669 176.733 176.000 0.107 0.000 1.075 271 Q CA 0.317 56.183 55.803 0.105 0.000 0.988 271 Q CB 0.447 29.232 28.738 0.078 0.000 1.146 271 Q HN 0.424 nan 8.270 nan 0.000 0.383 272 A N 3.138 125.999 122.820 0.068 0.000 2.500 272 A HA 0.196 4.518 4.320 0.003 0.000 0.286 272 A C 1.271 178.893 177.584 0.064 0.000 1.170 272 A CA 0.936 53.008 52.037 0.059 0.000 0.951 272 A CB -1.263 17.756 19.000 0.031 0.000 0.965 272 A HN 1.074 nan 8.150 nan 0.000 0.551 273 G N 1.356 110.205 108.800 0.082 0.000 2.175 273 G HA2 -0.078 3.884 3.960 0.003 0.000 0.182 273 G HA3 -0.078 3.884 3.960 0.003 0.000 0.182 273 G C 0.418 175.340 174.900 0.036 0.000 1.003 273 G CA 0.537 45.678 45.100 0.067 0.000 0.666 273 G HN 2.022 nan 8.290 nan 0.000 0.506 274 T N -0.280 114.294 114.554 0.033 0.000 3.327 274 T HA 0.533 4.885 4.350 0.003 0.000 0.244 274 T C 0.311 174.888 174.700 -0.206 0.000 1.074 274 T CA 0.454 62.536 62.100 -0.030 0.000 1.156 274 T CB 0.396 69.285 68.868 0.035 0.000 1.087 274 T HN 0.427 nan 8.240 nan 0.000 0.575 275 T N 3.666 117.976 114.554 -0.407 0.000 2.817 275 T HA 0.509 4.861 4.350 0.003 0.000 0.293 275 T C -2.634 171.554 174.700 -0.854 0.000 0.964 275 T CA -1.284 60.253 62.100 -0.938 0.000 1.085 275 T CB 1.011 69.099 68.868 -1.300 0.000 0.921 275 T HN 0.231 nan 8.240 nan 0.000 0.502 276 P HA 0.304 nan 4.420 nan 0.000 0.285 276 P C -0.340 176.797 177.300 -0.273 0.000 1.448 276 P CA -0.796 62.060 63.100 -0.406 0.000 0.953 276 P CB 0.486 32.026 31.700 -0.267 0.000 1.175 277 W N 1.785 123.036 121.300 -0.082 0.000 2.425 277 W HA -0.111 4.551 4.660 0.004 0.000 0.277 277 W C 1.503 178.066 176.519 0.072 0.000 1.231 277 W CA 0.314 57.657 57.345 -0.003 0.000 1.248 277 W CB -0.820 28.605 29.460 -0.058 0.000 1.117 277 W HN 0.255 nan 8.180 nan 0.000 0.568 278 N N 0.335 119.138 118.700 0.171 0.000 2.381 278 N HA -0.125 4.617 4.740 0.003 0.000 0.182 278 N C 1.461 176.989 175.510 0.030 0.000 1.025 278 N CA 1.010 54.094 53.050 0.057 0.000 0.888 278 N CB -0.484 37.942 38.487 -0.102 0.000 0.965 278 N HN 0.007 nan 8.380 nan 0.000 0.438 279 I N -0.236 120.314 120.570 -0.033 0.000 2.614 279 I HA -0.094 4.078 4.170 0.003 0.000 0.258 279 I C 0.162 176.156 176.117 -0.206 0.000 1.189 279 I CA 0.398 61.593 61.300 -0.176 0.000 1.462 279 I CB -1.240 36.562 38.000 -0.330 0.000 1.092 279 I HN -0.050 nan 8.210 nan 0.000 0.442 280 F N 3.292 123.330 119.950 0.148 0.000 2.408 280 F HA 0.366 4.895 4.527 0.003 0.000 0.344 280 F C -1.789 174.161 175.800 0.250 0.000 1.112 280 F CA -2.317 55.829 58.000 0.244 0.000 1.096 280 F CB 0.844 39.986 39.000 0.237 0.000 1.129 280 F HN -0.153 nan 8.300 nan 0.000 0.486 281 P HA 0.131 nan 4.420 nan 0.000 0.278 281 P C -0.569 176.949 177.300 0.363 0.000 1.238 281 P CA -0.252 63.037 63.100 0.316 0.000 0.794 281 P CB 1.398 33.234 31.700 0.227 0.000 0.955 282 V N 1.341 121.396 119.914 0.235 0.000 3.051 282 V HA 0.333 4.455 4.120 0.003 0.000 0.306 282 V C 0.146 176.318 176.094 0.130 0.000 1.083 282 V CA -0.186 62.237 62.300 0.204 0.000 1.104 282 V CB -0.145 31.754 31.823 0.127 0.000 1.027 282 V HN 0.313 nan 8.190 nan 0.000 0.483 283 I N 2.652 123.278 120.570 0.094 0.000 2.465 283 I HA 0.487 4.659 4.170 0.003 0.000 0.291 283 I C -0.113 175.975 176.117 -0.048 0.000 1.014 283 I CA -0.160 61.132 61.300 -0.013 0.000 1.093 283 I CB 2.083 40.031 38.000 -0.087 0.000 1.267 283 I HN 0.725 nan 8.210 nan 0.000 0.431 284 S N 6.871 122.510 115.700 -0.102 0.000 2.519 284 S HA 0.635 5.107 4.470 0.003 0.000 0.309 284 S C -0.535 173.922 174.600 -0.237 0.000 1.100 284 S CA -0.620 57.462 58.200 -0.197 0.000 1.059 284 S CB 1.309 64.370 63.200 -0.231 0.000 1.008 284 S HN 0.335 nan 8.310 nan 0.000 0.478 285 L N 3.472 124.497 121.223 -0.331 0.000 2.296 285 L HA 0.531 4.873 4.340 0.003 0.000 0.286 285 L C -1.241 175.338 176.870 -0.485 0.000 1.023 285 L CA -0.828 53.803 54.840 -0.348 0.000 0.812 285 L CB 0.719 42.568 42.059 -0.351 0.000 1.223 285 L HN 0.596 nan 8.230 nan 0.000 0.421 286 Y N 3.580 123.598 120.300 -0.469 0.000 2.320 286 Y HA 0.539 5.091 4.550 0.003 0.000 0.334 286 Y C 0.065 175.649 175.900 -0.526 0.000 1.055 286 Y CA -0.368 57.419 58.100 -0.522 0.000 1.143 286 Y CB 1.300 39.507 38.460 -0.421 0.000 1.193 286 Y HN 0.348 nan 8.280 nan 0.000 0.477 287 L N 4.066 124.910 121.223 -0.632 0.000 2.334 287 L HA 0.489 4.831 4.340 0.003 0.000 0.273 287 L C 0.032 176.717 176.870 -0.308 0.000 1.013 287 L CA -1.135 53.390 54.840 -0.524 0.000 0.816 287 L CB 1.700 43.311 42.059 -0.746 0.000 1.278 287 L HN 0.616 nan 8.230 nan 0.000 0.431 288 M N 1.645 121.202 119.600 -0.071 0.000 2.261 288 M HA 0.127 4.609 4.480 0.003 0.000 0.350 288 M C 0.545 176.959 176.300 0.191 0.000 1.343 288 M CA 0.507 55.846 55.300 0.065 0.000 1.003 288 M CB 0.514 33.167 32.600 0.088 0.000 1.848 288 M HN 0.761 nan 8.290 nan 0.000 0.456 289 G N 3.515 112.474 108.800 0.264 0.000 2.525 289 G HA2 0.206 4.168 3.960 0.003 0.000 0.287 289 G HA3 0.206 4.168 3.960 0.003 0.000 0.287 289 G C -0.001 175.077 174.900 0.296 0.000 1.350 289 G CA -0.418 44.934 45.100 0.420 0.000 1.039 289 G HN 0.900 nan 8.290 nan 0.000 0.513 290 E N -1.868 118.493 120.200 0.268 0.000 2.371 290 E HA 0.110 4.462 4.350 0.003 0.000 0.194 290 E C 0.092 176.762 176.600 0.115 0.000 1.012 290 E CA 0.128 56.625 56.400 0.162 0.000 0.860 290 E CB 0.512 30.276 29.700 0.107 0.000 0.811 290 E HN 0.043 nan 8.360 nan 0.000 0.502 291 V N 1.125 121.118 119.914 0.132 0.000 2.680 291 V HA 0.109 4.231 4.120 0.003 0.000 0.309 291 V C 0.074 176.228 176.094 0.100 0.000 1.052 291 V CA -0.857 61.503 62.300 0.099 0.000 0.908 291 V CB 2.051 33.932 31.823 0.097 0.000 1.001 291 V HN 0.011 nan 8.190 nan 0.000 0.431 292 T N 4.961 119.559 114.554 0.074 0.000 2.819 292 T HA -0.032 4.320 4.350 0.003 0.000 0.282 292 T C 0.908 175.653 174.700 0.075 0.000 1.013 292 T CA 0.994 63.134 62.100 0.066 0.000 1.159 292 T CB -0.388 68.509 68.868 0.047 0.000 1.007 292 T HN 0.860 nan 8.240 nan 0.000 0.514 293 N N 0.664 119.409 118.700 0.075 0.000 2.828 293 N HA -0.148 4.594 4.740 0.003 0.000 0.248 293 N C -0.191 175.380 175.510 0.103 0.000 1.044 293 N CA 0.951 54.046 53.050 0.074 0.000 0.851 293 N CB -0.542 37.979 38.487 0.057 0.000 1.136 293 N HN 0.742 nan 8.380 nan 0.000 0.572 294 Q N 0.991 120.872 119.800 0.135 0.000 2.331 294 Q HA 0.540 4.882 4.340 0.003 0.000 0.267 294 Q C -0.453 175.691 176.000 0.240 0.000 1.006 294 Q CA -0.200 55.719 55.803 0.192 0.000 0.818 294 Q CB 1.479 30.343 28.738 0.211 0.000 1.276 294 Q HN 0.323 nan 8.270 nan 0.000 0.450 295 S N 2.910 118.772 115.700 0.270 0.000 2.751 295 S HA 0.883 5.355 4.470 0.003 0.000 0.310 295 S C -0.480 174.349 174.600 0.382 0.000 1.128 295 S CA -0.614 57.746 58.200 0.267 0.000 0.931 295 S CB 1.272 64.567 63.200 0.158 0.000 1.177 295 S HN 0.530 nan 8.310 nan 0.000 0.530 296 F N -1.359 118.649 119.950 0.097 0.000 2.706 296 F HA 0.919 5.448 4.527 0.003 0.000 0.328 296 F C -0.762 174.861 175.800 -0.294 0.000 1.123 296 F CA -1.410 56.519 58.000 -0.119 0.000 0.978 296 F CB 1.064 39.780 39.000 -0.473 0.000 1.404 296 F HN 0.932 nan 8.300 nan 0.000 0.497 297 R N 1.498 121.748 120.500 -0.416 0.000 2.725 297 R HA 0.803 5.145 4.340 0.003 0.000 0.277 297 R C -1.495 174.492 176.300 -0.522 0.000 0.987 297 R CA -0.967 54.634 56.100 -0.832 0.000 0.901 297 R CB 2.331 31.700 30.300 -1.552 0.000 1.207 297 R HN 0.996 nan 8.270 nan 0.000 0.463 298 I N -0.608 119.595 120.570 -0.612 0.000 2.460 298 I HA 0.582 4.754 4.170 0.003 0.000 0.298 298 I C -1.093 174.871 176.117 -0.255 0.000 0.989 298 I CA -0.653 60.359 61.300 -0.481 0.000 1.173 298 I CB 2.463 39.923 38.000 -0.899 0.000 1.338 298 I HN 0.595 nan 8.210 nan 0.000 0.456 299 T N 7.557 122.115 114.554 0.006 0.000 2.815 299 T HA 0.598 4.950 4.350 0.003 0.000 0.289 299 T C -0.139 174.663 174.700 0.170 0.000 1.000 299 T CA -0.391 61.731 62.100 0.037 0.000 0.958 299 T CB 1.176 70.040 68.868 -0.007 0.000 0.944 299 T HN 0.625 nan 8.240 nan 0.000 0.442 300 I N 0.798 121.450 120.570 0.136 0.000 2.707 300 I HA 0.705 4.877 4.170 0.003 0.000 0.309 300 I C -0.545 175.669 176.117 0.162 0.000 1.001 300 I CA -1.336 60.044 61.300 0.132 0.000 1.129 300 I CB 1.020 39.115 38.000 0.158 0.000 1.308 300 I HN 0.387 nan 8.210 nan 0.000 0.466 301 L N 3.152 124.448 121.223 0.121 0.000 2.387 301 L HA 0.454 4.796 4.340 0.003 0.000 0.266 301 L C -1.555 175.335 176.870 0.033 0.000 1.059 301 L CA -1.624 53.272 54.840 0.093 0.000 0.801 301 L CB 0.735 42.773 42.059 -0.035 0.000 1.223 301 L HN 0.368 nan 8.230 nan 0.000 0.456 302 P HA -0.208 nan 4.420 nan 0.000 0.216 302 P C 1.052 178.050 177.300 -0.504 0.000 1.154 302 P CA 1.279 63.985 63.100 -0.657 0.000 0.865 302 P CB 0.163 31.798 31.700 -0.108 0.000 0.789 303 Q N -1.217 118.269 119.800 -0.523 0.000 2.368 303 Q HA -0.193 4.149 4.340 0.003 0.000 0.210 303 Q C 2.083 177.934 176.000 -0.248 0.000 0.982 303 Q CA 1.381 56.823 55.803 -0.600 0.000 0.884 303 Q CB -0.577 27.685 28.738 -0.794 0.000 0.933 303 Q HN 0.343 nan 8.270 nan 0.000 0.460 304 Q N -1.647 118.056 119.800 -0.160 0.000 2.165 304 Q HA -0.030 4.312 4.340 0.003 0.000 0.197 304 Q C 1.232 177.257 176.000 0.043 0.000 0.952 304 Q CA 1.046 56.838 55.803 -0.019 0.000 0.848 304 Q CB 0.075 28.846 28.738 0.054 0.000 0.931 304 Q HN 0.733 nan 8.270 nan 0.000 0.470 305 Y N -2.469 117.828 120.300 -0.006 0.000 2.462 305 Y HA 0.439 4.990 4.550 0.003 0.000 0.261 305 Y C -0.210 175.680 175.900 -0.017 0.000 1.146 305 Y CA -0.567 57.507 58.100 -0.044 0.000 1.283 305 Y CB 0.396 38.806 38.460 -0.083 0.000 1.090 305 Y HN -0.129 nan 8.280 nan 0.000 0.526 306 L N 4.678 125.778 121.223 -0.205 0.000 2.277 306 L HA 0.413 4.755 4.340 0.003 0.000 0.284 306 L C -0.404 176.555 176.870 0.148 0.000 1.028 306 L CA -1.240 53.572 54.840 -0.047 0.000 0.835 306 L CB 0.911 42.772 42.059 -0.329 0.000 1.215 306 L HN 0.273 nan 8.230 nan 0.000 0.425 307 R N 3.365 124.025 120.500 0.267 0.000 2.460 307 R HA 0.698 5.040 4.340 0.003 0.000 0.303 307 R C -2.737 173.800 176.300 0.394 0.000 0.968 307 R CA -2.021 54.258 56.100 0.298 0.000 0.889 307 R CB 0.681 31.076 30.300 0.158 0.000 1.123 307 R HN 0.213 nan 8.270 nan 0.000 0.455 308 P HA -0.030 nan 4.420 nan 0.000 0.266 308 P C -0.630 176.650 177.300 -0.033 0.000 1.195 308 P CA -0.200 62.886 63.100 -0.024 0.000 0.768 308 P CB 0.641 32.361 31.700 0.033 0.000 0.838 309 V N 4.211 124.053 119.914 -0.120 0.000 2.398 309 V HA 0.068 4.190 4.120 0.003 0.000 0.286 309 V C 1.683 177.738 176.094 -0.065 0.000 1.026 309 V CA -0.308 61.958 62.300 -0.056 0.000 0.868 309 V CB 1.213 33.017 31.823 -0.032 0.000 0.982 309 V HN 0.677 nan 8.190 nan 0.000 0.443 310 E N 3.265 123.443 120.200 -0.036 0.000 2.033 310 E HA -0.233 4.119 4.350 0.003 0.000 0.199 310 E C 0.262 176.840 176.600 -0.036 0.000 1.011 310 E CA 1.494 57.875 56.400 -0.033 0.000 0.815 310 E CB -0.345 29.342 29.700 -0.021 0.000 0.755 310 E HN 0.803 nan 8.360 nan 0.000 0.451 311 D N 2.214 122.596 120.400 -0.030 0.000 2.606 311 D HA 0.035 4.677 4.640 0.003 0.000 0.234 311 D C 0.200 176.478 176.300 -0.035 0.000 1.140 311 D CA 0.205 54.188 54.000 -0.028 0.000 1.182 311 D CB 0.004 40.792 40.800 -0.020 0.000 1.130 311 D HN 0.137 nan 8.370 nan 0.000 0.485 312 V N -0.792 119.098 119.914 -0.040 0.000 3.102 312 V HA 0.257 4.379 4.120 0.003 0.000 0.371 312 V C 1.622 177.698 176.094 -0.030 0.000 1.414 312 V CA -0.038 62.237 62.300 -0.041 0.000 1.565 312 V CB -0.481 31.315 31.823 -0.044 0.000 1.273 312 V HN 0.362 nan 8.190 nan 0.000 0.478 313 A N 1.842 124.646 122.820 -0.026 0.000 1.970 313 A HA 0.036 4.358 4.320 0.003 0.000 0.216 313 A C 1.888 179.460 177.584 -0.019 0.000 1.170 313 A CA 1.672 53.696 52.037 -0.021 0.000 0.645 313 A CB -0.212 18.777 19.000 -0.018 0.000 0.816 313 A HN 0.794 nan 8.150 nan 0.000 0.447 314 T N -3.256 111.285 114.554 -0.021 0.000 3.339 314 T HA 0.484 4.836 4.350 0.003 0.000 0.292 314 T C -0.039 174.646 174.700 -0.026 0.000 1.012 314 T CA 0.274 62.362 62.100 -0.020 0.000 0.937 314 T CB 0.045 68.903 68.868 -0.017 0.000 1.164 314 T HN 0.171 nan 8.240 nan 0.000 0.509 315 S N 0.731 116.413 115.700 -0.030 0.000 2.569 315 S HA 0.511 4.983 4.470 0.003 0.000 0.280 315 S C 0.297 174.876 174.600 -0.035 0.000 1.111 315 S CA -0.494 57.683 58.200 -0.038 0.000 0.887 315 S CB 2.289 65.460 63.200 -0.049 0.000 1.095 315 S HN 0.242 nan 8.310 nan 0.000 0.476 316 Q N 2.352 122.131 119.800 -0.034 0.000 2.387 316 Q HA 0.212 4.554 4.340 0.003 0.000 0.212 316 Q C 0.194 176.176 176.000 -0.030 0.000 0.925 316 Q CA 1.171 56.958 55.803 -0.028 0.000 0.901 316 Q CB -0.332 28.394 28.738 -0.019 0.000 1.020 316 Q HN 0.705 nan 8.270 nan 0.000 0.545 317 D N 1.020 121.400 120.400 -0.033 0.000 2.181 317 D HA 0.018 4.660 4.640 0.003 0.000 0.262 317 D C -0.592 175.684 176.300 -0.039 0.000 1.222 317 D CA 0.163 54.151 54.000 -0.021 0.000 0.993 317 D CB -0.035 40.758 40.800 -0.013 0.000 1.160 317 D HN 0.180 nan 8.370 nan 0.000 0.528 318 D N 0.152 120.546 120.400 -0.010 0.000 2.479 318 D HA 0.212 4.854 4.640 0.003 0.000 0.218 318 D C -0.656 175.542 176.300 -0.169 0.000 1.131 318 D CA -0.193 53.753 54.000 -0.089 0.000 0.916 318 D CB -0.151 40.690 40.800 0.068 0.000 1.022 318 D HN 0.135 nan 8.370 nan 0.000 0.515 319 c N 2.827 121.258 118.600 -0.282 0.000 2.350 319 c HA 0.489 5.061 4.570 0.003 0.000 0.348 319 c C -0.116 173.760 174.090 -0.356 0.000 1.260 319 c CA -0.805 55.396 56.329 -0.213 0.000 1.966 319 c CB -0.694 41.741 42.510 -0.125 0.000 2.380 319 c HN 0.438 nan 8.230 nan 0.000 0.535 320 Y N 0.665 121.027 120.300 0.103 0.000 2.485 320 Y HA 0.473 5.025 4.550 0.003 0.000 0.345 320 Y C 0.339 176.364 175.900 0.209 0.000 0.998 320 Y CA -0.748 57.440 58.100 0.146 0.000 1.059 320 Y CB 1.071 39.629 38.460 0.163 0.000 1.234 320 Y HN 0.502 nan 8.280 nan 0.000 0.461 321 K N 2.846 123.456 120.400 0.350 0.000 2.172 321 K HA 0.261 4.583 4.320 0.003 0.000 0.276 321 K C -1.112 175.692 176.600 0.340 0.000 1.013 321 K CA -0.617 55.857 56.287 0.312 0.000 0.913 321 K CB 0.651 33.258 32.500 0.177 0.000 1.055 321 K HN 0.751 nan 8.250 nan 0.000 0.461 322 F N 2.971 122.953 119.950 0.053 0.000 2.494 322 F HA 0.123 4.652 4.527 0.004 0.000 0.369 322 F C 0.620 176.454 175.800 0.057 0.000 1.098 322 F CA -0.172 57.777 58.000 -0.084 0.000 1.154 322 F CB 0.597 39.234 39.000 -0.606 0.000 1.103 322 F HN 0.631 nan 8.300 nan 0.000 0.549 323 A N 8.047 130.736 122.820 -0.219 0.000 2.579 323 A HA 0.361 4.683 4.320 0.003 0.000 0.273 323 A C 0.021 177.431 177.584 -0.289 0.000 1.363 323 A CA -0.129 51.812 52.037 -0.160 0.000 0.953 323 A CB -0.925 18.064 19.000 -0.017 0.000 1.034 323 A HN 0.679 nan 8.150 nan 0.000 0.536 324 I N 0.660 120.878 120.570 -0.586 0.000 2.498 324 I HA 0.417 4.589 4.170 0.003 0.000 0.290 324 I C -0.016 176.090 176.117 -0.018 0.000 1.032 324 I CA -0.356 60.747 61.300 -0.328 0.000 1.073 324 I CB 2.432 40.154 38.000 -0.462 0.000 1.251 324 I HN 0.284 nan 8.210 nan 0.000 0.426 325 S N 4.236 119.922 115.700 -0.023 0.000 2.685 325 S HA 0.657 5.129 4.470 0.003 0.000 0.282 325 S C -1.112 173.234 174.600 -0.423 0.000 1.159 325 S CA -1.021 57.032 58.200 -0.245 0.000 0.833 325 S CB 1.900 65.005 63.200 -0.158 0.000 1.151 325 S HN 0.595 nan 8.310 nan 0.000 0.485 326 Q N 0.295 119.706 119.800 -0.648 0.000 2.180 326 Q HA 0.818 5.160 4.340 0.003 0.000 0.241 326 Q C -0.619 175.253 176.000 -0.214 0.000 0.970 326 Q CA -0.949 54.569 55.803 -0.475 0.000 0.919 326 Q CB 1.401 29.788 28.738 -0.584 0.000 1.222 326 Q HN 0.711 nan 8.270 nan 0.000 0.482 327 S N -0.619 115.006 115.700 -0.125 0.000 2.536 327 S HA 0.328 4.800 4.470 0.003 0.000 0.271 327 S C -0.461 174.078 174.600 -0.101 0.000 1.134 327 S CA -0.376 57.762 58.200 -0.104 0.000 0.897 327 S CB 1.549 64.692 63.200 -0.096 0.000 1.094 327 S HN 0.668 nan 8.310 nan 0.000 0.473 328 S N 1.523 117.157 115.700 -0.110 0.000 2.524 328 S HA 0.086 4.558 4.470 0.003 0.000 0.215 328 S C 1.182 175.666 174.600 -0.193 0.000 0.986 328 S CA 0.519 58.638 58.200 -0.136 0.000 0.911 328 S CB -0.212 62.933 63.200 -0.092 0.000 0.805 328 S HN 0.910 nan 8.310 nan 0.000 0.501 329 T N -1.453 112.997 114.554 -0.173 0.000 3.054 329 T HA 0.590 4.942 4.350 0.003 0.000 0.255 329 T C 1.024 175.588 174.700 -0.227 0.000 1.035 329 T CA 0.173 62.154 62.100 -0.198 0.000 0.941 329 T CB 0.170 68.938 68.868 -0.167 0.000 1.026 329 T HN 0.964 nan 8.240 nan 0.000 0.533 330 G N 1.100 109.780 108.800 -0.201 0.000 2.483 330 G HA2 0.025 3.987 3.960 0.003 0.000 0.521 330 G HA3 0.025 3.987 3.960 0.003 0.000 0.521 330 G C -0.561 174.289 174.900 -0.084 0.000 1.278 330 G CA -0.674 44.340 45.100 -0.145 0.000 0.965 330 G HN 0.387 nan 8.290 nan 0.000 0.504 331 T N 0.182 114.716 114.554 -0.033 0.000 2.901 331 T HA 0.480 4.832 4.350 0.003 0.000 0.301 331 T C 0.325 175.000 174.700 -0.042 0.000 1.012 331 T CA 0.114 62.206 62.100 -0.013 0.000 1.135 331 T CB 1.381 70.260 68.868 0.018 0.000 0.936 331 T HN 1.121 nan 8.240 nan 0.000 0.539 332 V N 4.905 124.798 119.914 -0.035 0.000 2.407 332 V HA 0.327 4.449 4.120 0.003 0.000 0.291 332 V C -0.017 176.081 176.094 0.008 0.000 1.018 332 V CA -0.762 61.521 62.300 -0.029 0.000 0.842 332 V CB 1.433 33.228 31.823 -0.046 0.000 0.996 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.693 124.316 119.600 0.039 0.000 2.435 333 M HA 0.428 4.910 4.480 0.003 0.000 0.344 333 M C 0.881 177.237 176.300 0.094 0.000 1.329 333 M CA 0.171 55.513 55.300 0.070 0.000 1.320 333 M CB 0.605 33.264 32.600 0.100 0.000 1.309 333 M HN 0.797 nan 8.290 nan 0.000 0.451 334 G N 0.929 109.773 108.800 0.074 0.000 2.543 334 G HA2 0.540 4.502 3.960 0.003 0.000 0.267 334 G HA3 0.540 4.502 3.960 0.003 0.000 0.267 334 G C 0.889 175.852 174.900 0.104 0.000 1.406 334 G CA -0.102 45.045 45.100 0.079 0.000 1.048 334 G HN 0.703 nan 8.290 nan 0.000 0.548 335 A N -1.359 121.525 122.820 0.108 0.000 1.997 335 A HA -0.082 4.240 4.320 0.003 0.000 0.221 335 A C 2.516 180.173 177.584 0.121 0.000 1.172 335 A CA 2.214 54.331 52.037 0.133 0.000 0.645 335 A CB -0.740 18.368 19.000 0.180 0.000 0.813 335 A HN 0.514 nan 8.150 nan 0.000 0.454 336 V N 0.400 120.375 119.914 0.101 0.000 2.287 336 V HA -0.269 3.853 4.120 0.003 0.000 0.248 336 V C 2.442 178.608 176.094 0.120 0.000 1.053 336 V CA 1.934 64.292 62.300 0.097 0.000 1.027 336 V CB -0.574 31.296 31.823 0.078 0.000 0.646 336 V HN 0.558 nan 8.190 nan 0.000 0.447 337 I N -0.728 119.928 120.570 0.144 0.000 2.202 337 I HA -0.219 3.953 4.170 0.003 0.000 0.242 337 I C 2.406 178.722 176.117 0.332 0.000 1.091 337 I CA 1.916 63.357 61.300 0.235 0.000 1.368 337 I CB -0.946 37.173 38.000 0.199 0.000 1.058 337 I HN 0.315 nan 8.210 nan 0.000 0.410 338 M N 0.036 119.784 119.600 0.248 0.000 2.319 338 M HA -0.144 4.338 4.480 0.003 0.000 0.265 338 M C 1.889 178.279 176.300 0.150 0.000 1.068 338 M CA 1.343 56.789 55.300 0.243 0.000 1.118 338 M CB -0.355 32.328 32.600 0.139 0.000 1.395 338 M HN 0.192 nan 8.290 nan 0.000 0.435 339 E N 0.021 120.273 120.200 0.087 0.000 2.347 339 E HA -0.073 4.279 4.350 0.003 0.000 0.196 339 E C 1.990 178.560 176.600 -0.050 0.000 1.008 339 E CA 0.668 57.092 56.400 0.040 0.000 0.852 339 E CB -0.151 29.594 29.700 0.075 0.000 0.783 339 E HN 0.601 nan 8.360 nan 0.000 0.505 340 G N 0.297 108.954 108.800 -0.238 0.000 2.534 340 G HA2 -0.057 3.905 3.960 0.003 0.000 0.217 340 G HA3 -0.057 3.905 3.960 0.003 0.000 0.217 340 G C 0.191 174.491 174.900 -1.001 0.000 1.128 340 G CA 0.313 44.955 45.100 -0.763 0.000 0.784 340 G HN 0.008 nan 8.290 nan 0.000 0.542 341 F N -2.619 117.378 119.950 0.080 0.000 2.613 341 F HA 0.487 5.016 4.527 0.003 0.000 0.314 341 F C -0.830 175.038 175.800 0.114 0.000 1.075 341 F CA -2.087 55.973 58.000 0.099 0.000 0.945 341 F CB 1.237 40.355 39.000 0.197 0.000 1.310 341 F HN -0.086 nan 8.300 nan 0.000 0.467 342 Y N 2.027 122.412 120.300 0.141 0.000 2.336 342 Y HA 0.630 5.181 4.550 0.003 0.000 0.335 342 Y C -0.863 174.922 175.900 -0.191 0.000 1.046 342 Y CA -1.254 56.833 58.100 -0.021 0.000 1.198 342 Y CB 0.810 39.257 38.460 -0.023 0.000 1.182 342 Y HN 0.300 nan 8.280 nan 0.000 0.502 343 V N 7.269 126.838 119.914 -0.575 0.000 2.409 343 V HA 0.379 4.501 4.120 0.003 0.000 0.291 343 V C -0.777 174.723 176.094 -0.991 0.000 1.020 343 V CA -1.033 60.745 62.300 -0.871 0.000 0.848 343 V CB 1.393 32.750 31.823 -0.777 0.000 0.990 343 V HN 0.547 nan 8.190 nan 0.000 0.430 344 V N 5.415 124.693 119.914 -1.060 0.000 2.347 344 V HA 0.428 4.550 4.120 0.003 0.000 0.280 344 V C -0.490 175.092 176.094 -0.853 0.000 1.021 344 V CA -0.332 61.477 62.300 -0.817 0.000 0.847 344 V CB 1.229 32.693 31.823 -0.599 0.000 0.990 344 V HN 0.709 nan 8.190 nan 0.000 0.444 345 F N 2.959 122.390 119.950 -0.864 0.000 2.499 345 F HA 0.277 4.806 4.527 0.003 0.000 0.353 345 F C 0.905 176.379 175.800 -0.542 0.000 1.196 345 F CA -0.570 56.892 58.000 -0.897 0.000 1.244 345 F CB 0.328 38.276 39.000 -1.753 0.000 1.577 345 F HN 0.439 nan 8.300 nan 0.000 0.614 346 D N 2.813 123.110 120.400 -0.172 0.000 2.619 346 D HA 0.084 4.726 4.640 0.003 0.000 0.224 346 D C 1.519 177.847 176.300 0.047 0.000 1.133 346 D CA 0.095 54.067 54.000 -0.047 0.000 1.017 346 D CB 0.125 40.921 40.800 -0.006 0.000 1.077 346 D HN 0.427 nan 8.370 nan 0.000 0.503 347 R N 1.039 121.598 120.500 0.098 0.000 2.117 347 R HA -0.175 4.168 4.340 0.003 0.000 0.243 347 R C 2.093 178.511 176.300 0.196 0.000 1.143 347 R CA 1.681 57.928 56.100 0.246 0.000 0.968 347 R CB -0.084 30.390 30.300 0.290 0.000 0.863 347 R HN 0.326 nan 8.270 nan 0.000 0.444 348 A N 1.029 123.929 122.820 0.134 0.000 1.933 348 A HA -0.123 4.199 4.320 0.003 0.000 0.218 348 A C 1.691 179.310 177.584 0.057 0.000 1.175 348 A CA 1.165 53.262 52.037 0.099 0.000 0.628 348 A CB -0.151 18.897 19.000 0.081 0.000 0.814 348 A HN 0.218 nan 8.150 nan 0.000 0.444 349 R N -0.955 119.560 120.500 0.026 0.000 2.466 349 R HA 0.191 4.533 4.340 0.003 0.000 0.279 349 R C -0.498 175.807 176.300 0.009 0.000 0.976 349 R CA -0.133 55.956 56.100 -0.018 0.000 1.081 349 R CB 0.075 30.314 30.300 -0.101 0.000 1.215 349 R HN 0.384 nan 8.270 nan 0.000 0.546 350 K N 1.720 122.160 120.400 0.067 0.000 3.451 350 K HA -0.242 4.080 4.320 0.003 0.000 0.273 350 K C -0.719 175.947 176.600 0.109 0.000 0.944 350 K CA 0.995 57.343 56.287 0.103 0.000 0.734 350 K CB -1.049 31.490 32.500 0.065 0.000 1.437 350 K HN 0.506 nan 8.250 nan 0.000 0.454 351 R N -1.026 119.542 120.500 0.113 0.000 2.690 351 R HA 0.663 5.005 4.340 0.003 0.000 0.269 351 R C -1.122 175.232 176.300 0.090 0.000 1.037 351 R CA -1.158 55.016 56.100 0.124 0.000 0.877 351 R CB 1.211 31.562 30.300 0.086 0.000 1.255 351 R HN 0.053 nan 8.270 nan 0.000 0.467 352 I N 0.941 121.558 120.570 0.078 0.000 2.466 352 I HA 0.516 4.688 4.170 0.003 0.000 0.289 352 I C -0.098 175.889 176.117 -0.217 0.000 1.026 352 I CA -0.929 60.230 61.300 -0.235 0.000 1.078 352 I CB 2.409 40.171 38.000 -0.396 0.000 1.249 352 I HN 0.871 nan 8.210 nan 0.000 0.429 353 G N 5.035 113.478 108.800 -0.595 0.000 2.400 353 G HA2 0.750 4.712 3.960 0.003 0.000 0.333 353 G HA3 0.750 4.712 3.960 0.003 0.000 0.333 353 G C -1.397 172.994 174.900 -0.849 0.000 1.143 353 G CA -0.266 44.271 45.100 -0.938 0.000 0.914 353 G HN 0.329 nan 8.290 nan 0.000 0.480 354 F N 0.347 119.961 119.950 -0.561 0.000 2.551 354 F HA 0.742 5.271 4.527 0.004 0.000 0.316 354 F C 0.397 176.010 175.800 -0.312 0.000 1.089 354 F CA -0.455 57.311 58.000 -0.390 0.000 0.915 354 F CB 2.854 41.660 39.000 -0.324 0.000 1.186 354 F HN 0.718 nan 8.300 nan 0.000 0.456 355 A N 1.387 124.232 122.820 0.041 0.000 2.572 355 A HA 0.687 5.009 4.320 0.003 0.000 0.295 355 A C -1.407 176.406 177.584 0.382 0.000 1.072 355 A CA -0.847 51.271 52.037 0.136 0.000 0.691 355 A CB 1.058 19.994 19.000 -0.107 0.000 1.291 355 A HN 0.467 nan 8.150 nan 0.000 0.404 356 V N 2.007 122.133 119.914 0.354 0.000 2.539 356 V HA 0.112 4.234 4.120 0.003 0.000 0.300 356 V C 1.272 177.465 176.094 0.165 0.000 1.019 356 V CA 0.814 63.237 62.300 0.206 0.000 1.160 356 V CB 0.537 32.405 31.823 0.075 0.000 0.901 356 V HN 0.943 nan 8.190 nan 0.000 0.481 357 S N 4.524 120.261 115.700 0.061 0.000 2.549 357 S HA 0.349 4.821 4.470 0.003 0.000 0.279 357 S C 1.342 176.022 174.600 0.134 0.000 1.321 357 S CA -0.155 58.120 58.200 0.124 0.000 1.054 357 S CB 1.210 64.470 63.200 0.099 0.000 0.899 357 S HN 1.012 nan 8.310 nan 0.000 0.497 358 A N 3.461 126.340 122.820 0.097 0.000 2.172 358 A HA -0.029 4.293 4.320 0.003 0.000 0.216 358 A C 2.091 179.739 177.584 0.106 0.000 1.154 358 A CA 1.272 53.354 52.037 0.076 0.000 0.701 358 A CB -1.184 17.819 19.000 0.004 0.000 0.789 358 A HN 1.214 nan 8.150 nan 0.000 0.465 359 c N -1.204 117.460 118.600 0.107 0.000 2.912 359 c HA 0.244 4.816 4.570 0.003 0.000 0.274 359 c C 1.261 175.409 174.090 0.097 0.000 1.248 359 c CA -0.001 56.379 56.329 0.084 0.000 1.694 359 c CB -1.595 40.943 42.510 0.047 0.000 2.024 359 c HN 0.715 nan 8.230 nan 0.000 0.605 360 H N 1.605 120.698 119.070 0.038 0.000 2.948 360 H HA 0.210 4.768 4.556 0.003 0.000 0.351 360 H C -0.504 174.871 175.328 0.078 0.000 1.079 360 H CA 0.537 56.590 56.048 0.010 0.000 1.407 360 H CB 0.596 30.308 29.762 -0.084 0.000 1.373 360 H HN 0.196 nan 8.280 nan 0.000 0.605 361 V N 7.038 126.767 119.914 -0.307 0.000 2.341 361 V HA 0.012 4.134 4.120 0.003 0.000 0.248 361 V C 0.808 176.611 176.094 -0.485 0.000 1.107 361 V CA -0.212 61.861 62.300 -0.378 0.000 1.069 361 V CB -1.450 30.227 31.823 -0.243 0.000 1.177 361 V HN 0.795 nan 8.190 nan 0.000 0.492 362 H N 2.467 121.150 119.070 -0.645 0.000 2.496 362 H HA 0.731 5.289 4.556 0.003 0.000 0.342 362 H C -0.421 174.749 175.328 -0.263 0.000 1.170 362 H CA -1.102 54.691 56.048 -0.424 0.000 1.274 362 H CB 1.862 31.426 29.762 -0.331 0.000 1.538 362 H HN 0.597 nan 8.280 nan 0.000 0.542 363 D N -0.009 120.332 120.400 -0.098 0.000 2.668 363 D HA 0.053 4.695 4.640 0.003 0.000 0.249 363 D C 0.992 177.282 176.300 -0.016 0.000 1.150 363 D CA -0.688 53.257 54.000 -0.091 0.000 1.090 363 D CB 0.519 41.262 40.800 -0.096 0.000 1.244 363 D HN 0.487 nan 8.370 nan 0.000 0.636 364 E N -1.248 118.934 120.200 -0.031 0.000 2.072 364 E HA 0.014 4.366 4.350 0.003 0.000 0.190 364 E C 1.475 177.916 176.600 -0.264 0.000 0.982 364 E CA 1.348 57.618 56.400 -0.216 0.000 0.803 364 E CB -0.243 29.187 29.700 -0.449 0.000 0.755 364 E HN 0.485 nan 8.360 nan 0.000 0.453 365 F N -0.456 119.510 119.950 0.027 0.000 2.383 365 F HA 0.349 4.878 4.527 0.003 0.000 0.287 365 F C 1.115 176.938 175.800 0.038 0.000 1.069 365 F CA 0.302 58.323 58.000 0.035 0.000 1.402 365 F CB 0.274 39.301 39.000 0.044 0.000 1.116 365 F HN -0.296 nan 8.300 nan 0.000 0.549 366 R N -0.581 120.050 120.500 0.220 0.000 2.854 366 R HA 0.662 5.004 4.340 0.003 0.000 0.271 366 R C -1.176 175.192 176.300 0.114 0.000 0.996 366 R CA -0.603 55.584 56.100 0.146 0.000 0.961 366 R CB 2.093 32.475 30.300 0.137 0.000 1.182 366 R HN -0.119 nan 8.270 nan 0.000 0.479 367 T N 0.086 114.703 114.554 0.106 0.000 2.993 367 T HA 0.414 4.766 4.350 0.003 0.000 0.312 367 T C -0.646 174.109 174.700 0.091 0.000 1.115 367 T CA -0.860 61.320 62.100 0.134 0.000 1.027 367 T CB 1.883 70.797 68.868 0.077 0.000 1.116 367 T HN 0.703 nan 8.240 nan 0.000 0.464 368 A N 1.899 124.768 122.820 0.082 0.000 2.540 368 A HA 0.666 4.988 4.320 0.003 0.000 0.239 368 A C 0.477 178.003 177.584 -0.098 0.000 1.061 368 A CA -0.019 51.937 52.037 -0.135 0.000 0.758 368 A CB -0.338 18.346 19.000 -0.525 0.000 0.991 368 A HN 1.371 nan 8.150 nan 0.000 0.502 369 A N 1.607 124.474 122.820 0.079 0.000 2.556 369 A HA 0.698 5.020 4.320 0.003 0.000 0.294 369 A C -1.074 176.608 177.584 0.163 0.000 1.091 369 A CA -0.472 51.627 52.037 0.103 0.000 0.704 369 A CB 1.626 20.652 19.000 0.042 0.000 1.300 369 A HN 1.339 nan 8.150 nan 0.000 0.406 370 V N 1.861 121.833 119.914 0.097 0.000 2.380 370 V HA 0.462 4.584 4.120 0.003 0.000 0.286 370 V C -0.643 175.383 176.094 -0.115 0.000 1.015 370 V CA -0.316 61.979 62.300 -0.008 0.000 0.834 370 V CB 0.948 32.811 31.823 0.066 0.000 1.009 370 V HN 0.961 nan 8.190 nan 0.000 0.428 371 E N 2.669 122.737 120.200 -0.219 0.000 2.312 371 E HA 0.908 5.260 4.350 0.003 0.000 0.267 371 E C 0.029 176.285 176.600 -0.574 0.000 0.894 371 E CA -0.829 55.396 56.400 -0.292 0.000 0.773 371 E CB 2.871 32.551 29.700 -0.034 0.000 1.241 371 E HN 0.834 nan 8.360 nan 0.000 0.432 372 G N 1.231 109.501 108.800 -0.884 0.000 2.451 372 G HA2 0.461 4.423 3.960 0.003 0.000 0.292 372 G HA3 0.461 4.423 3.960 0.003 0.000 0.292 372 G C -2.982 171.598 174.900 -0.533 0.000 1.427 372 G CA -0.863 43.551 45.100 -1.144 0.000 0.792 372 G HN 0.386 nan 8.290 nan 0.000 0.498 373 P HA 0.762 nan 4.420 nan 0.000 0.285 373 P C -1.352 175.688 177.300 -0.435 0.000 1.269 373 P CA -0.571 62.419 63.100 -0.183 0.000 0.844 373 P CB 1.387 33.205 31.700 0.197 0.000 1.094 374 F N -0.948 119.027 119.950 0.043 0.000 2.575 374 F HA 0.421 4.950 4.527 0.003 0.000 0.330 374 F C 0.232 176.072 175.800 0.067 0.000 1.056 374 F CA -1.096 56.943 58.000 0.065 0.000 0.964 374 F CB 1.507 40.578 39.000 0.118 0.000 1.258 374 F HN -0.087 nan 8.300 nan 0.000 0.484 375 V N 1.320 121.378 119.914 0.240 0.000 2.364 375 V HA 0.429 4.551 4.120 0.003 0.000 0.272 375 V C -0.550 175.597 176.094 0.089 0.000 1.036 375 V CA -0.258 62.123 62.300 0.135 0.000 0.880 375 V CB 0.934 32.809 31.823 0.088 0.000 0.991 375 V HN 0.786 nan 8.190 nan 0.000 0.460 376 T N 6.527 121.122 114.554 0.067 0.000 2.881 376 T HA 0.600 4.952 4.350 0.003 0.000 0.291 376 T C -0.399 174.314 174.700 0.021 0.000 0.990 376 T CA -0.443 61.663 62.100 0.010 0.000 0.976 376 T CB 1.273 70.133 68.868 -0.013 0.000 0.970 376 T HN 0.286 nan 8.240 nan 0.000 0.438 377 L N 2.300 123.526 121.223 0.005 0.000 2.399 377 L HA 0.442 4.784 4.340 0.003 0.000 0.265 377 L C 0.204 177.077 176.870 0.006 0.000 1.089 377 L CA -0.705 54.141 54.840 0.010 0.000 0.802 377 L CB 0.459 42.521 42.059 0.004 0.000 1.180 377 L HN 0.678 nan 8.230 nan 0.000 0.454 378 D N 1.159 121.566 120.400 0.011 0.000 2.837 378 D HA -0.221 4.421 4.640 0.003 0.000 0.230 378 D C 1.114 177.424 176.300 0.017 0.000 1.152 378 D CA 0.793 54.799 54.000 0.010 0.000 0.736 378 D CB -0.658 40.142 40.800 -0.001 0.000 1.084 378 D HN 0.597 nan 8.370 nan 0.000 0.429 379 M N -0.530 119.087 119.600 0.027 0.000 2.213 379 M HA -0.180 4.302 4.480 0.003 0.000 0.263 379 M C 2.061 178.387 176.300 0.044 0.000 1.062 379 M CA 1.523 56.846 55.300 0.038 0.000 1.105 379 M CB -0.121 32.509 32.600 0.050 0.000 1.385 379 M HN -0.040 nan 8.290 nan 0.000 0.417 380 E N 0.592 120.815 120.200 0.038 0.000 2.204 380 E HA -0.150 4.202 4.350 0.003 0.000 0.194 380 E C 1.110 177.728 176.600 0.030 0.000 0.989 380 E CA 0.876 57.298 56.400 0.037 0.000 0.824 380 E CB 0.046 29.763 29.700 0.028 0.000 0.756 380 E HN 0.335 nan 8.360 nan 0.000 0.477 381 D N -1.044 119.369 120.400 0.021 0.000 2.378 381 D HA -0.074 4.568 4.640 0.003 0.000 0.227 381 D C 0.803 177.115 176.300 0.021 0.000 1.012 381 D CA 0.377 54.384 54.000 0.011 0.000 0.905 381 D CB -0.063 40.736 40.800 -0.001 0.000 0.895 381 D HN 0.289 nan 8.370 nan 0.000 0.532 382 c N 0.193 118.818 118.600 0.042 0.000 2.634 382 c HA 0.276 4.848 4.570 0.003 0.000 0.268 382 c C 1.640 175.790 174.090 0.100 0.000 1.322 382 c CA -0.418 55.949 56.329 0.064 0.000 1.737 382 c CB -0.638 41.922 42.510 0.083 0.000 1.976 382 c HN 0.221 nan 8.230 nan 0.000 0.547 383 G N -1.056 107.804 108.800 0.099 0.000 2.572 383 G HA2 0.399 4.361 3.960 0.003 0.000 0.261 383 G HA3 0.399 4.361 3.960 0.003 0.000 0.261 383 G C -1.129 173.873 174.900 0.171 0.000 1.197 383 G CA -0.027 45.158 45.100 0.141 0.000 0.870 383 G HN 0.401 nan 8.290 nan 0.000 0.548 384 Y N 1.243 121.605 120.300 0.103 0.000 2.342 384 Y HA 0.383 4.935 4.550 0.003 0.000 0.334 384 Y C 0.586 176.533 175.900 0.078 0.000 1.067 384 Y CA -0.804 57.361 58.100 0.109 0.000 1.128 384 Y CB 1.150 39.722 38.460 0.188 0.000 1.200 384 Y HN 0.498 nan 8.280 nan 0.000 0.464 385 N N 4.570 122.828 118.700 -0.736 0.000 2.019 385 N HA 0.641 5.383 4.740 0.003 0.000 0.197 385 N C -0.244 174.827 175.510 -0.732 0.000 1.232 385 N CA 0.996 53.713 53.050 -0.555 0.000 1.059 385 N CB -0.411 37.897 38.487 -0.297 0.000 1.352 385 N HN 0.681 nan 8.380 nan 0.000 0.428 386 I N 0.000 120.279 120.570 -0.484 0.000 2.984 386 I HA 0.000 4.172 4.170 0.003 0.000 0.288 386 I CA 0.000 nan 61.300 nan 0.000 1.566 386 I CB 0.000 nan 38.000 nan 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494