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 2z80_1_B DATA FIRST_RESID 27 DATA SEQUENCE SLScDRNGIc KGSSGSLNSI PSGLTEAVKS LDLSNNRITY ISNSDLQRCV DATA SEQUENCE NLQALVLTSN GINTIEEDSF SSLGSLEHLD LSYNYLSNLS SSWFKPLSSL DATA SEQUENCE TFLNLLGNPY KTLGETSLFS HLTKLQILRV GNMDTFTKIQ RKDFAGLTFL DATA SEQUENCE EELEIDASDL QSYEPKSLKS IQNVSHLILH MKQHILLLEI FVDVTSSVEC DATA SEQUENCE LELRDTDLDT FHFSXXXXXX XNSLIKKFTF RNVKITDESL FQVMKLLNQI DATA SEQUENCE SGLLELEFSR NQLKSVPDGI FDRLTSLQKI WLHTNPWDcS cPRIDYLSRW DATA SEQUENCE LNKNSQKEQG SAKcSGSGKP VRSIIcP 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.588 174.600 -0.019 0.000 1.055 27 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 27 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 28 L N 2.114 123.326 121.223 -0.018 0.000 2.482 28 L HA 0.765 5.099 4.340 -0.010 0.000 0.269 28 L C -0.671 176.189 176.870 -0.017 0.000 0.967 28 L CA 0.104 54.932 54.840 -0.020 0.000 0.851 28 L CB 1.916 43.963 42.059 -0.020 0.000 1.242 28 L HN 1.062 nan 8.230 nan 0.000 0.404 29 S N 3.589 119.278 115.700 -0.019 0.000 2.442 29 S HA 0.769 5.234 4.470 -0.010 0.000 0.297 29 S C -0.459 174.130 174.600 -0.018 0.000 1.131 29 S CA -0.595 57.595 58.200 -0.017 0.000 1.092 29 S CB 0.998 64.189 63.200 -0.016 0.000 0.998 29 S HN 0.683 nan 8.310 nan 0.000 0.478 30 c N 3.660 122.251 118.600 -0.016 0.000 2.408 30 c HA 0.677 5.241 4.570 -0.010 0.000 0.321 30 c C 0.257 174.339 174.090 -0.014 0.000 1.245 30 c CA -0.744 55.575 56.329 -0.017 0.000 1.523 30 c CB 0.671 43.172 42.510 -0.015 0.000 2.178 30 c HN 1.058 nan 8.230 nan 0.000 0.488 31 D N 1.427 121.818 120.400 -0.015 0.000 2.478 31 D HA 0.230 4.864 4.640 -0.010 0.000 0.269 31 D C 1.125 177.418 176.300 -0.011 0.000 1.232 31 D CA -0.842 53.150 54.000 -0.013 0.000 1.059 31 D CB 0.456 41.248 40.800 -0.014 0.000 1.104 31 D HN 0.622 nan 8.370 nan 0.000 0.566 32 R N -0.772 119.722 120.500 -0.010 0.000 2.357 32 R HA 0.016 4.350 4.340 -0.010 0.000 0.202 32 R C -0.101 176.194 176.300 -0.008 0.000 1.047 32 R CA 0.631 56.726 56.100 -0.008 0.000 1.034 32 R CB -0.809 29.487 30.300 -0.007 0.000 0.875 32 R HN 0.269 nan 8.270 nan 0.000 0.473 33 N N 0.170 118.864 118.700 -0.010 0.000 2.214 33 N HA 0.146 4.881 4.740 -0.010 0.000 0.214 33 N C 0.371 175.874 175.510 -0.012 0.000 1.132 33 N CA 0.603 53.647 53.050 -0.010 0.000 0.856 33 N CB 1.533 40.014 38.487 -0.011 0.000 1.020 33 N HN 0.426 nan 8.380 nan 0.000 0.509 34 G N 0.622 109.415 108.800 -0.013 0.000 2.143 34 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.249 34 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.249 34 G C -0.087 174.801 174.900 -0.020 0.000 0.981 34 G CA -0.270 44.821 45.100 -0.015 0.000 0.665 34 G HN 0.318 nan 8.290 nan 0.000 0.528 35 I N 1.221 121.779 120.570 -0.021 0.000 2.322 35 I HA 0.316 4.480 4.170 -0.010 0.000 0.292 35 I C 0.636 176.737 176.117 -0.028 0.000 1.060 35 I CA -0.616 60.667 61.300 -0.027 0.000 1.309 35 I CB 0.660 38.644 38.000 -0.026 0.000 1.415 35 I HN 0.096 nan 8.210 nan 0.000 0.492 36 c N 5.958 124.538 118.600 -0.033 0.000 2.411 36 c HA 0.635 5.199 4.570 -0.010 0.000 0.330 36 c C 0.146 174.214 174.090 -0.037 0.000 1.224 36 c CA -0.762 55.548 56.329 -0.031 0.000 1.770 36 c CB 1.357 43.849 42.510 -0.029 0.000 2.297 36 c HN 0.724 nan 8.230 nan 0.000 0.507 37 K N 0.819 121.199 120.400 -0.033 0.000 2.523 37 K HA 0.595 4.909 4.320 -0.010 0.000 0.257 37 K C -0.583 175.998 176.600 -0.031 0.000 0.932 37 K CA -0.251 56.015 56.287 -0.035 0.000 0.812 37 K CB 1.785 34.265 32.500 -0.033 0.000 1.326 37 K HN 0.927 nan 8.250 nan 0.000 0.433 38 G N 1.599 110.380 108.800 -0.033 0.000 3.005 38 G HA2 0.191 4.145 3.960 -0.010 0.000 0.342 38 G HA3 0.191 4.145 3.960 -0.010 0.000 0.342 38 G C 0.208 175.091 174.900 -0.028 0.000 1.101 38 G CA -0.446 44.636 45.100 -0.031 0.000 1.225 38 G HN 0.597 nan 8.290 nan 0.000 0.462 39 S N 0.788 116.473 115.700 -0.025 0.000 2.428 39 S HA -0.060 4.404 4.470 -0.010 0.000 0.230 39 S C 1.861 176.449 174.600 -0.021 0.000 1.014 39 S CA 0.705 58.892 58.200 -0.022 0.000 0.957 39 S CB 0.074 63.263 63.200 -0.020 0.000 0.784 39 S HN 0.736 nan 8.310 nan 0.000 0.499 40 S N 1.552 117.240 115.700 -0.020 0.000 2.399 40 S HA 0.483 4.947 4.470 -0.010 0.000 0.301 40 S C 0.623 175.210 174.600 -0.022 0.000 1.093 40 S CA -0.690 57.499 58.200 -0.019 0.000 1.077 40 S CB 1.077 64.267 63.200 -0.016 0.000 0.980 40 S HN 0.255 nan 8.310 nan 0.000 0.494 41 G N 1.897 110.684 108.800 -0.021 0.000 3.211 41 G HA2 0.093 4.048 3.960 -0.010 0.000 0.235 41 G HA3 0.093 4.048 3.960 -0.010 0.000 0.235 41 G C 0.670 175.557 174.900 -0.023 0.000 1.032 41 G CA 0.053 45.139 45.100 -0.024 0.000 1.819 41 G HN 0.757 nan 8.290 nan 0.000 0.590 42 S N -0.277 115.409 115.700 -0.024 0.000 2.559 42 S HA 0.262 4.727 4.470 -0.010 0.000 0.226 42 S C 1.014 175.597 174.600 -0.028 0.000 1.000 42 S CA -0.614 57.573 58.200 -0.022 0.000 0.948 42 S CB -0.065 63.126 63.200 -0.016 0.000 0.870 42 S HN 0.283 nan 8.310 nan 0.000 0.497 43 L N 2.810 124.010 121.223 -0.037 0.000 2.462 43 L HA 0.264 4.598 4.340 -0.010 0.000 0.272 43 L C 0.923 177.753 176.870 -0.067 0.000 1.166 43 L CA -0.332 54.478 54.840 -0.049 0.000 0.880 43 L CB 0.349 42.376 42.059 -0.055 0.000 1.142 43 L HN 0.241 nan 8.230 nan 0.000 0.473 44 N N 1.031 119.688 118.700 -0.072 0.000 2.299 44 N HA 0.024 4.758 4.740 -0.010 0.000 0.187 44 N C -0.018 175.376 175.510 -0.194 0.000 1.099 44 N CA 0.240 53.231 53.050 -0.098 0.000 0.867 44 N CB 0.647 39.102 38.487 -0.054 0.000 0.974 44 N HN 0.736 nan 8.380 nan 0.000 0.477 45 S N -0.990 114.602 115.700 -0.181 0.000 2.611 45 S HA 0.425 4.889 4.470 -0.010 0.000 0.268 45 S C -0.796 173.718 174.600 -0.143 0.000 1.156 45 S CA -0.892 57.152 58.200 -0.260 0.000 0.817 45 S CB 1.072 64.132 63.200 -0.234 0.000 1.122 45 S HN -0.015 nan 8.310 nan 0.000 0.466 46 I N 2.254 122.749 120.570 -0.125 0.000 2.533 46 I HA 0.251 4.415 4.170 -0.010 0.000 0.284 46 I C -2.137 173.961 176.117 -0.033 0.000 1.109 46 I CA -1.718 59.544 61.300 -0.063 0.000 1.412 46 I CB 0.339 38.317 38.000 -0.037 0.000 1.396 46 I HN 0.476 nan 8.210 nan 0.000 0.543 47 P HA -0.037 nan 4.420 nan 0.000 0.264 47 P C -0.397 176.902 177.300 -0.002 0.000 1.179 47 P CA 0.009 63.101 63.100 -0.014 0.000 0.763 47 P CB 0.400 32.090 31.700 -0.015 0.000 0.806 48 S N 1.438 117.141 115.700 0.005 0.000 2.632 48 S HA 0.512 4.976 4.470 -0.010 0.000 0.267 48 S C 1.140 175.745 174.600 0.007 0.000 1.276 48 S CA 0.098 58.305 58.200 0.011 0.000 0.998 48 S CB 0.588 63.798 63.200 0.016 0.000 0.953 48 S HN 0.956 nan 8.310 nan 0.000 0.547 49 G N 0.224 109.030 108.800 0.009 0.000 2.143 49 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.249 49 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.249 49 G C -0.077 174.825 174.900 0.004 0.000 0.981 49 G CA 0.098 45.202 45.100 0.006 0.000 0.665 49 G HN 0.787 nan 8.290 nan 0.000 0.528 50 L N 1.712 122.938 121.223 0.005 0.000 2.455 50 L HA 0.428 4.762 4.340 -0.010 0.000 0.272 50 L C 1.584 178.457 176.870 0.005 0.000 1.174 50 L CA 0.613 55.455 54.840 0.002 0.000 0.869 50 L CB 0.595 42.655 42.059 0.001 0.000 1.130 50 L HN 0.485 nan 8.230 nan 0.000 0.474 51 T N -1.558 112.997 114.554 0.002 0.000 2.892 51 T HA 0.186 4.530 4.350 -0.010 0.000 0.280 51 T C 0.947 175.650 174.700 0.003 0.000 1.004 51 T CA -0.692 61.410 62.100 0.004 0.000 0.950 51 T CB 1.105 69.975 68.868 0.002 0.000 1.309 51 T HN 0.661 nan 8.240 nan 0.000 0.592 52 E N 0.064 120.267 120.200 0.005 0.000 2.478 52 E HA 0.007 4.351 4.350 -0.010 0.000 0.198 52 E C 1.808 178.409 176.600 0.001 0.000 1.046 52 E CA 0.949 57.352 56.400 0.005 0.000 0.870 52 E CB -0.718 28.986 29.700 0.007 0.000 0.818 52 E HN 0.715 nan 8.360 nan 0.000 0.527 53 A N 1.328 124.147 122.820 -0.001 0.000 2.167 53 A HA 0.097 4.411 4.320 -0.010 0.000 0.214 53 A C 1.237 178.817 177.584 -0.007 0.000 1.151 53 A CA 0.080 52.115 52.037 -0.003 0.000 0.735 53 A CB -0.106 18.892 19.000 -0.003 0.000 0.802 53 A HN 0.102 nan 8.150 nan 0.000 0.467 54 V N 1.191 121.100 119.914 -0.008 0.000 2.446 54 V HA 0.051 4.165 4.120 -0.010 0.000 0.276 54 V C 0.905 176.989 176.094 -0.016 0.000 1.030 54 V CA 0.397 62.689 62.300 -0.014 0.000 1.033 54 V CB 0.656 32.470 31.823 -0.015 0.000 0.993 54 V HN 0.483 nan 8.190 nan 0.000 0.477 55 K N 2.372 122.760 120.400 -0.019 0.000 2.335 55 K HA 0.208 4.522 4.320 -0.010 0.000 0.195 55 K C 0.652 177.232 176.600 -0.032 0.000 1.058 55 K CA 0.319 56.593 56.287 -0.020 0.000 0.988 55 K CB 0.730 33.221 32.500 -0.016 0.000 0.880 55 K HN 0.577 nan 8.250 nan 0.000 0.513 56 S N 0.611 116.286 115.700 -0.041 0.000 2.546 56 S HA 0.514 4.978 4.470 -0.010 0.000 0.272 56 S C -2.187 172.374 174.600 -0.064 0.000 1.140 56 S CA -0.827 57.336 58.200 -0.062 0.000 0.920 56 S CB 1.156 64.319 63.200 -0.063 0.000 1.083 56 S HN 0.075 nan 8.310 nan 0.000 0.476 57 L N 4.229 125.402 121.223 -0.083 0.000 2.446 57 L HA 0.649 4.983 4.340 -0.010 0.000 0.268 57 L C -1.553 175.264 176.870 -0.088 0.000 0.975 57 L CA -0.133 54.664 54.840 -0.072 0.000 0.848 57 L CB 1.773 43.795 42.059 -0.061 0.000 1.225 57 L HN 0.702 nan 8.230 nan 0.000 0.410 58 D N 5.426 125.781 120.400 -0.075 0.000 2.461 58 D HA 0.314 4.948 4.640 -0.010 0.000 0.240 58 D C -0.276 175.992 176.300 -0.054 0.000 1.094 58 D CA -0.117 53.838 54.000 -0.074 0.000 0.868 58 D CB 1.006 41.763 40.800 -0.072 0.000 1.062 58 D HN 0.643 nan 8.370 nan 0.000 0.530 59 L N 2.817 124.009 121.223 -0.051 0.000 3.062 59 L HA 0.147 4.482 4.340 -0.010 0.000 0.255 59 L C 0.888 177.734 176.870 -0.042 0.000 1.274 59 L CA -0.443 54.370 54.840 -0.046 0.000 1.047 59 L CB 0.123 42.152 42.059 -0.050 0.000 1.402 59 L HN 0.249 nan 8.230 nan 0.000 0.550 60 S N -0.652 115.027 115.700 -0.035 0.000 2.573 60 S HA 0.075 4.539 4.470 -0.010 0.000 0.277 60 S C 0.898 175.481 174.600 -0.030 0.000 1.346 60 S CA -0.352 57.833 58.200 -0.025 0.000 1.034 60 S CB 0.470 63.663 63.200 -0.012 0.000 0.879 60 S HN 0.561 nan 8.310 nan 0.000 0.528 61 N N 0.559 119.241 118.700 -0.031 0.000 2.747 61 N HA -0.159 4.575 4.740 -0.010 0.000 0.249 61 N C -0.750 174.738 175.510 -0.037 0.000 1.107 61 N CA 1.065 54.095 53.050 -0.034 0.000 0.707 61 N CB -1.992 36.477 38.487 -0.030 0.000 1.054 61 N HN 0.757 nan 8.380 nan 0.000 0.555 62 N N -0.002 118.671 118.700 -0.045 0.000 2.992 62 N HA 0.442 5.176 4.740 -0.010 0.000 0.338 62 N C 0.570 176.049 175.510 -0.052 0.000 1.376 62 N CA -0.488 52.534 53.050 -0.046 0.000 0.778 62 N CB 0.725 39.181 38.487 -0.053 0.000 1.232 62 N HN 0.057 nan 8.380 nan 0.000 0.581 63 R N 0.102 120.568 120.500 -0.057 0.000 2.748 63 R HA 0.424 4.758 4.340 -0.010 0.000 0.395 63 R C -0.580 175.669 176.300 -0.085 0.000 1.128 63 R CA -0.231 55.836 56.100 -0.054 0.000 1.042 63 R CB -0.176 30.106 30.300 -0.030 0.000 1.392 63 R HN 0.400 nan 8.270 nan 0.000 0.582 64 I N 1.220 121.721 120.570 -0.116 0.000 2.588 64 I HA -0.036 4.128 4.170 -0.010 0.000 0.283 64 I C 1.480 177.497 176.117 -0.166 0.000 1.119 64 I CA 0.612 61.803 61.300 -0.182 0.000 1.419 64 I CB 1.337 39.236 38.000 -0.169 0.000 1.394 64 I HN 0.236 nan 8.210 nan 0.000 0.562 65 T N 1.650 116.065 114.554 -0.231 0.000 3.003 65 T HA 0.213 4.557 4.350 -0.010 0.000 0.261 65 T C -0.233 174.485 174.700 0.030 0.000 1.003 65 T CA -0.191 61.872 62.100 -0.061 0.000 0.917 65 T CB 0.067 68.971 68.868 0.059 0.000 1.084 65 T HN 0.558 nan 8.240 nan 0.000 0.522 66 Y N -0.769 119.519 120.300 -0.020 0.000 2.641 66 Y HA 0.754 5.298 4.550 -0.010 0.000 0.333 66 Y C -2.010 173.850 175.900 -0.067 0.000 1.174 66 Y CA -2.602 55.471 58.100 -0.044 0.000 1.057 66 Y CB 0.833 39.278 38.460 -0.026 0.000 1.322 66 Y HN -0.011 nan 8.280 nan 0.000 0.457 67 I N 3.144 123.793 120.570 0.131 0.000 2.436 67 I HA 0.546 4.710 4.170 -0.010 0.000 0.289 67 I C -0.361 175.790 176.117 0.057 0.000 1.010 67 I CA -0.815 60.507 61.300 0.037 0.000 1.098 67 I CB 2.204 40.132 38.000 -0.120 0.000 1.266 67 I HN 0.819 nan 8.210 nan 0.000 0.434 68 S N 3.195 118.954 115.700 0.099 0.000 2.651 68 S HA 0.363 4.827 4.470 -0.010 0.000 0.291 68 S C 0.612 175.208 174.600 -0.006 0.000 1.141 68 S CA -0.724 57.498 58.200 0.038 0.000 1.027 68 S CB 1.542 64.783 63.200 0.068 0.000 1.043 68 S HN 0.695 nan 8.310 nan 0.000 0.530 69 N N 1.157 119.843 118.700 -0.024 0.000 2.091 69 N HA -0.199 4.535 4.740 -0.010 0.000 0.193 69 N C 1.802 177.316 175.510 0.006 0.000 1.021 69 N CA 1.644 54.682 53.050 -0.020 0.000 0.862 69 N CB -0.253 38.224 38.487 -0.016 0.000 1.018 69 N HN 0.815 nan 8.380 nan 0.000 0.429 70 S N 0.177 115.886 115.700 0.014 0.000 2.461 70 S HA -0.027 4.437 4.470 -0.010 0.000 0.228 70 S C 1.163 175.781 174.600 0.030 0.000 1.005 70 S CA 0.569 58.782 58.200 0.022 0.000 0.942 70 S CB 0.056 63.267 63.200 0.019 0.000 0.776 70 S HN 0.128 nan 8.310 nan 0.000 0.514 71 D N 2.660 123.082 120.400 0.036 0.000 2.160 71 D HA -0.105 4.529 4.640 -0.010 0.000 0.189 71 D C 1.289 177.612 176.300 0.038 0.000 1.003 71 D CA 1.422 55.445 54.000 0.038 0.000 0.846 71 D CB -0.298 40.528 40.800 0.042 0.000 0.949 71 D HN 0.456 nan 8.370 nan 0.000 0.446 72 L N 0.298 121.555 121.223 0.056 0.000 3.066 72 L HA 0.236 4.570 4.340 -0.010 0.000 0.265 72 L C 1.788 178.692 176.870 0.056 0.000 1.232 72 L CA -0.170 54.704 54.840 0.058 0.000 1.031 72 L CB 0.196 42.307 42.059 0.087 0.000 1.379 72 L HN -0.078 nan 8.230 nan 0.000 0.563 73 Q N 1.113 120.941 119.800 0.047 0.000 2.181 73 Q HA -0.155 4.179 4.340 -0.010 0.000 0.205 73 Q C 1.833 177.853 176.000 0.034 0.000 0.980 73 Q CA 1.616 57.444 55.803 0.042 0.000 0.862 73 Q CB 0.225 28.982 28.738 0.031 0.000 0.905 73 Q HN 0.494 nan 8.270 nan 0.000 0.429 74 R N -1.208 119.308 120.500 0.026 0.000 2.300 74 R HA 0.131 4.466 4.340 -0.010 0.000 0.199 74 R C 0.622 176.933 176.300 0.018 0.000 0.920 74 R CA -0.039 56.073 56.100 0.020 0.000 1.046 74 R CB 0.409 30.718 30.300 0.015 0.000 0.984 74 R HN 0.161 nan 8.270 nan 0.000 0.493 75 C N 2.497 121.809 119.300 0.020 0.000 3.305 75 C HA 0.065 4.519 4.460 -0.010 0.000 0.566 75 C C 2.122 177.120 174.990 0.013 0.000 1.178 75 C CA -0.660 58.365 59.018 0.012 0.000 1.317 75 C CB -1.680 26.063 27.740 0.006 0.000 1.634 75 C HN 0.337 nan 8.230 nan 0.000 0.643 76 V N -1.234 118.690 119.914 0.016 0.000 3.305 76 V HA -0.033 4.081 4.120 -0.010 0.000 0.269 76 V C 1.278 177.380 176.094 0.014 0.000 1.157 76 V CA 1.722 64.034 62.300 0.019 0.000 1.157 76 V CB -0.548 31.288 31.823 0.021 0.000 0.772 76 V HN 0.725 nan 8.190 nan 0.000 0.498 77 N N 0.163 118.868 118.700 0.008 0.000 2.187 77 N HA 0.267 5.001 4.740 -0.010 0.000 0.212 77 N C 0.267 175.776 175.510 -0.002 0.000 1.152 77 N CA -0.236 52.817 53.050 0.005 0.000 0.872 77 N CB 0.960 39.450 38.487 0.004 0.000 1.025 77 N HN 0.436 nan 8.380 nan 0.000 0.514 78 L N 1.973 123.191 121.223 -0.007 0.000 2.513 78 L HA -0.020 4.314 4.340 -0.010 0.000 0.272 78 L C 1.208 178.067 176.870 -0.020 0.000 1.187 78 L CA 0.867 55.694 54.840 -0.021 0.000 0.895 78 L CB 0.553 42.592 42.059 -0.033 0.000 1.147 78 L HN 0.071 nan 8.230 nan 0.000 0.483 79 Q N 4.025 123.813 119.800 -0.020 0.000 2.350 79 Q HA 0.432 4.766 4.340 -0.010 0.000 0.225 79 Q C -0.260 175.736 176.000 -0.006 0.000 0.878 79 Q CA 0.393 56.194 55.803 -0.003 0.000 0.935 79 Q CB 0.788 29.529 28.738 0.005 0.000 1.099 79 Q HN 0.763 nan 8.270 nan 0.000 0.527 80 A N 1.192 123.977 122.820 -0.057 0.000 2.427 80 A HA 0.609 4.923 4.320 -0.010 0.000 0.298 80 A C -1.858 175.620 177.584 -0.177 0.000 1.036 80 A CA -0.514 51.443 52.037 -0.133 0.000 0.701 80 A CB 1.440 20.316 19.000 -0.205 0.000 1.250 80 A HN 0.115 nan 8.150 nan 0.000 0.412 81 L N 3.172 124.273 121.223 -0.203 0.000 2.406 81 L HA 0.683 5.017 4.340 -0.010 0.000 0.270 81 L C -1.465 175.307 176.870 -0.164 0.000 0.982 81 L CA -0.305 54.434 54.840 -0.169 0.000 0.843 81 L CB 1.765 43.714 42.059 -0.183 0.000 1.225 81 L HN 0.424 nan 8.230 nan 0.000 0.412 82 V N 7.094 126.915 119.914 -0.155 0.000 2.350 82 V HA 0.399 4.514 4.120 -0.010 0.000 0.285 82 V C 0.319 176.389 176.094 -0.040 0.000 1.014 82 V CA -0.221 62.023 62.300 -0.094 0.000 0.831 82 V CB 1.500 33.243 31.823 -0.134 0.000 1.000 82 V HN 0.677 nan 8.190 nan 0.000 0.433 83 L N 3.589 124.813 121.223 0.000 0.000 3.288 83 L HA 0.243 4.578 4.340 -0.010 0.000 0.293 83 L C 0.718 177.596 176.870 0.014 0.000 1.294 83 L CA -0.109 54.727 54.840 -0.006 0.000 1.006 83 L CB 0.749 42.802 42.059 -0.010 0.000 1.407 83 L HN 0.625 nan 8.230 nan 0.000 0.592 84 T N -0.274 114.306 114.554 0.043 0.000 2.933 84 T HA -0.011 4.333 4.350 -0.010 0.000 0.306 84 T C 1.033 175.755 174.700 0.035 0.000 1.045 84 T CA 0.284 62.430 62.100 0.076 0.000 1.143 84 T CB 0.598 69.523 68.868 0.096 0.000 1.003 84 T HN 0.386 nan 8.240 nan 0.000 0.540 85 S N 1.871 117.606 115.700 0.058 0.000 3.631 85 S HA -0.167 4.297 4.470 -0.010 0.000 0.366 85 S C 0.368 174.927 174.600 -0.068 0.000 0.993 85 S CA 0.630 58.829 58.200 -0.001 0.000 1.167 85 S CB -1.426 61.763 63.200 -0.019 0.000 0.909 85 S HN 0.849 nan 8.310 nan 0.000 0.478 86 N N -0.006 118.627 118.700 -0.111 0.000 3.040 86 N HA 0.740 5.474 4.740 -0.010 0.000 0.339 86 N C 0.977 176.317 175.510 -0.282 0.000 1.387 86 N CA -0.093 52.873 53.050 -0.141 0.000 0.745 86 N CB 0.447 38.867 38.487 -0.111 0.000 1.237 86 N HN 0.226 nan 8.380 nan 0.000 0.565 87 G N -0.185 108.463 108.800 -0.253 0.000 4.432 87 G HA2 0.314 4.268 3.960 -0.010 0.000 0.294 87 G HA3 0.314 4.268 3.960 -0.010 0.000 0.294 87 G C -0.512 174.317 174.900 -0.118 0.000 1.141 87 G CA -0.219 44.652 45.100 -0.380 0.000 0.895 87 G HN 0.309 nan 8.290 nan 0.000 0.548 88 I N 1.845 122.341 120.570 -0.124 0.000 2.587 88 I HA 0.051 4.215 4.170 -0.010 0.000 0.284 88 I C 0.802 176.970 176.117 0.085 0.000 1.134 88 I CA -0.185 61.105 61.300 -0.015 0.000 1.410 88 I CB 1.018 38.986 38.000 -0.054 0.000 1.392 88 I HN 0.348 nan 8.210 nan 0.000 0.545 89 N N 2.276 121.062 118.700 0.144 0.000 2.143 89 N HA 0.085 4.819 4.740 -0.010 0.000 0.222 89 N C -0.359 175.244 175.510 0.155 0.000 1.264 89 N CA -0.281 52.882 53.050 0.188 0.000 0.897 89 N CB 0.926 39.547 38.487 0.223 0.000 1.092 89 N HN 0.383 nan 8.380 nan 0.000 0.516 90 T N 1.075 115.699 114.554 0.117 0.000 2.991 90 T HA 0.517 4.861 4.350 -0.010 0.000 0.303 90 T C -1.056 173.641 174.700 -0.005 0.000 1.015 90 T CA -0.384 61.775 62.100 0.099 0.000 1.007 90 T CB 1.537 70.469 68.868 0.106 0.000 1.034 90 T HN 0.060 nan 8.240 nan 0.000 0.446 91 I N 2.692 123.217 120.570 -0.074 0.000 2.468 91 I HA 0.261 4.425 4.170 -0.010 0.000 0.284 91 I C 0.269 176.320 176.117 -0.111 0.000 1.038 91 I CA -0.803 60.275 61.300 -0.370 0.000 1.083 91 I CB 1.856 39.092 38.000 -1.273 0.000 1.223 91 I HN 0.553 nan 8.210 nan 0.000 0.443 92 E N 5.647 125.781 120.200 -0.111 0.000 2.452 92 E HA -0.039 4.306 4.350 -0.010 0.000 0.261 92 E C 0.623 177.232 176.600 0.015 0.000 0.987 92 E CA -0.168 56.216 56.400 -0.027 0.000 0.926 92 E CB 0.952 30.619 29.700 -0.054 0.000 0.934 92 E HN 0.468 nan 8.360 nan 0.000 0.452 93 E N 2.217 122.465 120.200 0.080 0.000 2.164 93 E HA -0.246 4.098 4.350 -0.010 0.000 0.206 93 E C 0.454 177.076 176.600 0.038 0.000 1.032 93 E CA 1.513 57.959 56.400 0.077 0.000 0.832 93 E CB 0.010 29.707 29.700 -0.005 0.000 0.742 93 E HN 0.490 nan 8.360 nan 0.000 0.460 94 D N -0.431 119.962 120.400 -0.012 0.000 2.427 94 D HA 0.129 4.763 4.640 -0.010 0.000 0.224 94 D C 1.027 177.302 176.300 -0.042 0.000 1.157 94 D CA -0.000 53.992 54.000 -0.014 0.000 0.828 94 D CB 0.394 41.194 40.800 -0.001 0.000 0.974 94 D HN -0.063 nan 8.370 nan 0.000 0.498 95 S N 0.149 115.750 115.700 -0.165 0.000 2.419 95 S HA -0.120 4.345 4.470 -0.010 0.000 0.235 95 S C 1.033 175.647 174.600 0.023 0.000 1.019 95 S CA 0.784 58.858 58.200 -0.210 0.000 0.982 95 S CB -0.045 62.838 63.200 -0.528 0.000 0.789 95 S HN 0.268 nan 8.310 nan 0.000 0.490 96 F N 1.260 121.190 119.950 -0.033 0.000 2.639 96 F HA 0.290 4.811 4.527 -0.010 0.000 0.302 96 F C 2.032 177.837 175.800 0.009 0.000 1.097 96 F CA -0.944 57.042 58.000 -0.023 0.000 1.294 96 F CB -1.191 37.785 39.000 -0.039 0.000 1.027 96 F HN 0.146 nan 8.300 nan 0.000 0.550 97 S N -0.934 114.868 115.700 0.170 0.000 2.400 97 S HA -0.175 4.290 4.470 -0.010 0.000 0.232 97 S C 1.722 176.382 174.600 0.100 0.000 1.025 97 S CA 1.752 60.020 58.200 0.113 0.000 0.993 97 S CB -0.586 62.656 63.200 0.069 0.000 0.808 97 S HN 0.205 nan 8.310 nan 0.000 0.478 98 S N 1.107 116.865 115.700 0.097 0.000 2.577 98 S HA 0.396 4.860 4.470 -0.010 0.000 0.219 98 S C 0.663 175.301 174.600 0.064 0.000 0.962 98 S CA -0.191 58.051 58.200 0.070 0.000 0.921 98 S CB -0.192 63.042 63.200 0.056 0.000 0.789 98 S HN 0.468 nan 8.310 nan 0.000 0.497 99 L N 1.626 122.895 121.223 0.077 0.000 3.001 99 L HA 0.282 4.617 4.340 -0.010 0.000 0.234 99 L C 1.892 178.786 176.870 0.041 0.000 1.321 99 L CA -0.348 54.513 54.840 0.035 0.000 1.138 99 L CB -0.614 41.430 42.059 -0.025 0.000 1.503 99 L HN 0.313 nan 8.230 nan 0.000 0.487 100 G N -0.509 108.325 108.800 0.056 0.000 2.470 100 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.220 100 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.220 100 G C 1.472 176.402 174.900 0.051 0.000 1.121 100 G CA 0.498 45.636 45.100 0.063 0.000 0.766 100 G HN 0.404 nan 8.290 nan 0.000 0.553 101 S N -0.464 115.257 115.700 0.036 0.000 2.575 101 S HA 0.214 4.678 4.470 -0.010 0.000 0.215 101 S C 0.576 175.193 174.600 0.027 0.000 0.966 101 S CA -0.630 57.588 58.200 0.030 0.000 0.911 101 S CB 0.046 63.259 63.200 0.022 0.000 0.780 101 S HN 0.240 nan 8.310 nan 0.000 0.514 102 L N 2.617 123.852 121.223 0.020 0.000 2.513 102 L HA 0.098 4.432 4.340 -0.010 0.000 0.272 102 L C 0.867 177.771 176.870 0.056 0.000 1.187 102 L CA 0.894 55.742 54.840 0.013 0.000 0.895 102 L CB 0.416 42.452 42.059 -0.038 0.000 1.147 102 L HN 0.101 nan 8.230 nan 0.000 0.483 103 E N 2.423 122.671 120.200 0.080 0.000 2.330 103 E HA 0.065 4.409 4.350 -0.010 0.000 0.200 103 E C -0.317 176.407 176.600 0.206 0.000 0.922 103 E CA 0.160 56.630 56.400 0.116 0.000 0.935 103 E CB 0.368 30.125 29.700 0.095 0.000 0.917 103 E HN 0.705 nan 8.360 nan 0.000 0.491 104 H N 0.311 119.432 119.070 0.085 0.000 2.658 104 H HA 0.435 4.985 4.556 -0.009 0.000 0.337 104 H C -1.747 173.667 175.328 0.143 0.000 1.009 104 H CA -1.087 55.064 56.048 0.172 0.000 1.231 104 H CB 1.154 30.949 29.762 0.055 0.000 1.508 104 H HN -0.061 nan 8.280 nan 0.000 0.517 105 L N 5.640 127.180 121.223 0.529 0.000 2.406 105 L HA 0.319 4.653 4.340 -0.010 0.000 0.270 105 L C -1.534 175.550 176.870 0.358 0.000 0.982 105 L CA -0.447 54.557 54.840 0.273 0.000 0.843 105 L CB 1.528 43.654 42.059 0.111 0.000 1.225 105 L HN 0.708 nan 8.230 nan 0.000 0.412 106 D N 4.863 125.455 120.400 0.319 0.000 2.453 106 D HA 0.341 4.975 4.640 -0.010 0.000 0.238 106 D C -0.126 176.275 176.300 0.168 0.000 1.088 106 D CA -0.086 54.100 54.000 0.309 0.000 0.854 106 D CB 0.995 42.045 40.800 0.417 0.000 1.076 106 D HN 0.643 nan 8.370 nan 0.000 0.533 107 L N 2.464 123.776 121.223 0.149 0.000 2.910 107 L HA 0.165 4.499 4.340 -0.010 0.000 0.252 107 L C 0.820 177.747 176.870 0.095 0.000 1.195 107 L CA -0.356 54.552 54.840 0.115 0.000 1.003 107 L CB 0.163 42.308 42.059 0.144 0.000 1.328 107 L HN 0.304 nan 8.230 nan 0.000 0.540 108 S N -1.133 114.629 115.700 0.103 0.000 2.573 108 S HA 0.052 4.516 4.470 -0.010 0.000 0.277 108 S C 0.202 174.856 174.600 0.090 0.000 1.346 108 S CA -0.169 58.051 58.200 0.033 0.000 1.034 108 S CB -0.028 63.233 63.200 0.101 0.000 0.879 108 S HN 0.338 nan 8.310 nan 0.000 0.528 109 Y N -0.137 120.170 120.300 0.011 0.000 3.078 109 Y HA -0.245 4.299 4.550 -0.011 0.000 0.202 109 Y C 0.302 176.141 175.900 -0.101 0.000 1.322 109 Y CA 0.784 58.870 58.100 -0.024 0.000 1.118 109 Y CB -2.371 36.076 38.460 -0.022 0.000 1.343 109 Y HN 0.807 nan 8.280 nan 0.000 0.499 110 N N -1.248 117.424 118.700 -0.047 0.000 3.184 110 N HA 0.532 5.267 4.740 -0.010 0.000 0.353 110 N C -0.560 174.895 175.510 -0.091 0.000 1.441 110 N CA -0.876 52.060 53.050 -0.191 0.000 0.723 110 N CB 0.644 39.084 38.487 -0.079 0.000 1.547 110 N HN 0.233 nan 8.380 nan 0.000 0.624 111 Y N 0.338 120.681 120.300 0.072 0.000 2.722 111 Y HA 0.393 4.937 4.550 -0.011 0.000 0.314 111 Y C -0.711 175.254 175.900 0.110 0.000 1.008 111 Y CA -0.716 57.429 58.100 0.075 0.000 1.294 111 Y CB 0.412 38.911 38.460 0.066 0.000 1.231 111 Y HN 0.073 nan 8.280 nan 0.000 0.558 112 L N 1.432 122.822 121.223 0.277 0.000 2.325 112 L HA 0.092 4.426 4.340 -0.010 0.000 0.284 112 L C 1.237 178.322 176.870 0.358 0.000 1.089 112 L CA 0.387 55.417 54.840 0.317 0.000 0.836 112 L CB 1.006 43.283 42.059 0.364 0.000 1.184 112 L HN 0.258 nan 8.230 nan 0.000 0.444 113 S N 1.226 117.099 115.700 0.289 0.000 2.523 113 S HA 0.229 4.693 4.470 -0.010 0.000 0.217 113 S C 0.585 175.333 174.600 0.246 0.000 0.996 113 S CA -0.387 57.969 58.200 0.260 0.000 0.921 113 S CB 0.065 63.363 63.200 0.163 0.000 0.829 113 S HN 0.601 nan 8.310 nan 0.000 0.495 114 N N 0.850 119.684 118.700 0.224 0.000 2.336 114 N HA 0.442 5.176 4.740 -0.010 0.000 0.290 114 N C -1.853 173.703 175.510 0.076 0.000 1.058 114 N CA -0.371 52.745 53.050 0.110 0.000 0.865 114 N CB 1.881 40.406 38.487 0.063 0.000 1.581 114 N HN 0.220 nan 8.380 nan 0.000 0.480 115 L N 1.151 122.306 121.223 -0.114 0.000 2.334 115 L HA 0.518 4.853 4.340 -0.010 0.000 0.276 115 L C 0.462 176.910 176.870 -0.704 0.000 1.014 115 L CA -0.776 53.859 54.840 -0.341 0.000 0.815 115 L CB 1.882 43.847 42.059 -0.155 0.000 1.268 115 L HN 0.420 nan 8.230 nan 0.000 0.428 116 S N -0.350 114.447 115.700 -1.505 0.000 2.473 116 S HA 0.246 4.710 4.470 -0.010 0.000 0.307 116 S C 0.937 175.029 174.600 -0.847 0.000 1.094 116 S CA -0.349 57.133 58.200 -1.197 0.000 1.070 116 S CB 1.595 63.917 63.200 -1.464 0.000 1.019 116 S HN 0.730 nan 8.310 nan 0.000 0.480 117 S N 3.392 118.824 115.700 -0.448 0.000 2.442 117 S HA -0.129 4.335 4.470 -0.010 0.000 0.236 117 S C 1.942 176.405 174.600 -0.228 0.000 1.007 117 S CA 1.359 59.425 58.200 -0.224 0.000 0.965 117 S CB -0.791 62.275 63.200 -0.222 0.000 0.773 117 S HN 0.975 nan 8.310 nan 0.000 0.504 118 S N 0.396 115.891 115.700 -0.341 0.000 2.442 118 S HA -0.057 4.407 4.470 -0.010 0.000 0.236 118 S C 1.484 176.025 174.600 -0.098 0.000 1.007 118 S CA 0.579 58.653 58.200 -0.210 0.000 0.965 118 S CB -0.861 62.226 63.200 -0.189 0.000 0.773 118 S HN 0.729 nan 8.310 nan 0.000 0.504 119 W N 1.041 122.115 121.300 -0.376 0.000 2.436 119 W HA 0.251 4.904 4.660 -0.011 0.000 0.284 119 W C 1.546 177.847 176.519 -0.363 0.000 1.225 119 W CA -0.246 56.793 57.345 -0.511 0.000 1.271 119 W CB -1.325 27.590 29.460 -0.909 0.000 1.114 119 W HN 0.354 nan 8.180 nan 0.000 0.559 120 F N 0.364 120.491 119.950 0.294 0.000 2.619 120 F HA 0.120 4.642 4.527 -0.008 0.000 0.293 120 F C 2.045 177.915 175.800 0.116 0.000 1.119 120 F CA 0.268 58.403 58.000 0.224 0.000 1.445 120 F CB -0.990 38.126 39.000 0.193 0.000 1.119 120 F HN -0.245 nan 8.300 nan 0.000 0.573 121 K N 0.754 121.217 120.400 0.106 0.000 2.074 121 K HA -0.153 4.161 4.320 -0.010 0.000 0.209 121 K C -0.639 176.037 176.600 0.126 0.000 1.048 121 K CA 1.710 57.966 56.287 -0.051 0.000 0.926 121 K CB -1.383 30.935 32.500 -0.302 0.000 0.713 121 K HN 0.251 nan 8.250 nan 0.000 0.444 122 P HA -0.022 nan 4.420 nan 0.000 0.249 122 P C -0.088 177.305 177.300 0.155 0.000 1.229 122 P CA 0.585 63.773 63.100 0.147 0.000 0.788 122 P CB 0.042 31.820 31.700 0.130 0.000 1.072 123 L N 0.595 121.930 121.223 0.186 0.000 2.376 123 L HA 0.134 4.468 4.340 -0.010 0.000 0.250 123 L C 1.432 178.392 176.870 0.151 0.000 1.335 123 L CA -0.199 54.740 54.840 0.165 0.000 1.214 123 L CB -0.657 41.527 42.059 0.208 0.000 1.395 123 L HN -0.106 nan 8.230 nan 0.000 0.424 124 S N -0.294 115.480 115.700 0.123 0.000 2.419 124 S HA -0.132 4.332 4.470 -0.010 0.000 0.235 124 S C 1.642 176.296 174.600 0.090 0.000 1.019 124 S CA 1.334 59.598 58.200 0.106 0.000 0.982 124 S CB 0.075 63.326 63.200 0.086 0.000 0.789 124 S HN 0.642 nan 8.310 nan 0.000 0.490 125 S N 0.410 116.160 115.700 0.084 0.000 2.578 125 S HA 0.326 4.790 4.470 -0.010 0.000 0.231 125 S C 0.039 174.688 174.600 0.082 0.000 0.994 125 S CA -0.455 57.788 58.200 0.072 0.000 0.956 125 S CB 0.089 63.323 63.200 0.058 0.000 0.870 125 S HN 0.242 nan 8.310 nan 0.000 0.494 126 L N 3.757 125.040 121.223 0.099 0.000 2.513 126 L HA 0.145 4.479 4.340 -0.010 0.000 0.272 126 L C 1.334 178.258 176.870 0.090 0.000 1.187 126 L CA 0.981 55.886 54.840 0.107 0.000 0.895 126 L CB 0.529 42.668 42.059 0.133 0.000 1.147 126 L HN 0.299 nan 8.230 nan 0.000 0.483 127 T N 1.236 115.850 114.554 0.101 0.000 2.954 127 T HA 0.232 4.576 4.350 -0.010 0.000 0.252 127 T C 0.033 174.802 174.700 0.116 0.000 0.983 127 T CA -0.130 62.023 62.100 0.088 0.000 0.941 127 T CB -0.085 68.832 68.868 0.082 0.000 1.141 127 T HN 0.227 nan 8.240 nan 0.000 0.500 128 F N 1.630 121.558 119.950 -0.038 0.000 2.539 128 F HA 0.741 5.262 4.527 -0.010 0.000 0.318 128 F C -1.985 173.791 175.800 -0.041 0.000 1.135 128 F CA -1.766 56.180 58.000 -0.090 0.000 0.915 128 F CB 2.030 40.900 39.000 -0.216 0.000 1.176 128 F HN 0.053 nan 8.300 nan 0.000 0.440 129 L N 6.807 127.541 121.223 -0.814 0.000 2.439 129 L HA 0.527 4.861 4.340 -0.010 0.000 0.270 129 L C -1.934 174.507 176.870 -0.715 0.000 0.972 129 L CA -0.323 54.196 54.840 -0.535 0.000 0.836 129 L CB 1.551 43.440 42.059 -0.282 0.000 1.255 129 L HN 0.677 nan 8.230 nan 0.000 0.404 130 N N 5.213 123.634 118.700 -0.464 0.000 2.483 130 N HA 0.446 5.180 4.740 -0.010 0.000 0.267 130 N C -0.641 174.847 175.510 -0.037 0.000 0.998 130 N CA -0.317 52.575 53.050 -0.263 0.000 0.918 130 N CB 1.253 39.694 38.487 -0.076 0.000 1.215 130 N HN 0.778 nan 8.380 nan 0.000 0.500 131 L N 2.611 123.822 121.223 -0.020 0.000 3.014 131 L HA 0.319 4.653 4.340 -0.010 0.000 0.263 131 L C 0.029 176.932 176.870 0.056 0.000 1.207 131 L CA -0.478 54.423 54.840 0.103 0.000 1.017 131 L CB 0.228 42.393 42.059 0.177 0.000 1.360 131 L HN 0.295 nan 8.230 nan 0.000 0.560 132 L N 1.004 122.167 121.223 -0.099 0.000 2.483 132 L HA 0.235 4.569 4.340 -0.010 0.000 0.276 132 L C 1.456 177.984 176.870 -0.570 0.000 1.213 132 L CA 1.498 56.175 54.840 -0.272 0.000 0.843 132 L CB 0.377 42.300 42.059 -0.227 0.000 1.107 132 L HN 0.392 nan 8.230 nan 0.000 0.487 133 G N 2.285 110.700 108.800 -0.641 0.000 2.179 133 G HA2 -0.316 3.639 3.960 -0.010 0.000 0.260 133 G HA3 -0.316 3.639 3.960 -0.010 0.000 0.260 133 G C 0.426 175.082 174.900 -0.406 0.000 0.977 133 G CA 0.388 45.024 45.100 -0.774 0.000 0.641 133 G HN 0.662 nan 8.290 nan 0.000 0.533 134 N N 1.459 119.952 118.700 -0.344 0.000 2.518 134 N HA 0.490 5.224 4.740 -0.010 0.000 0.283 134 N C -1.483 173.818 175.510 -0.348 0.000 1.119 134 N CA -1.284 51.669 53.050 -0.161 0.000 0.983 134 N CB 1.505 40.070 38.487 0.130 0.000 1.139 134 N HN 0.030 nan 8.380 nan 0.000 0.465 135 P HA -0.080 nan 4.420 nan 0.000 0.279 135 P C -1.060 176.234 177.300 -0.010 0.000 1.451 135 P CA 0.230 63.291 63.100 -0.065 0.000 0.783 135 P CB -0.656 31.067 31.700 0.039 0.000 1.490 136 Y N -1.708 118.668 120.300 0.128 0.000 2.336 136 Y HA 0.329 4.872 4.550 -0.011 0.000 0.331 136 Y C 1.619 177.649 175.900 0.215 0.000 1.211 136 Y CA -0.971 57.220 58.100 0.152 0.000 1.346 136 Y CB 0.454 39.007 38.460 0.154 0.000 1.271 136 Y HN -0.286 nan 8.280 nan 0.000 0.538 137 K N 0.430 121.036 120.400 0.342 0.000 2.284 137 K HA 0.083 4.397 4.320 -0.010 0.000 0.198 137 K C -0.170 176.555 176.600 0.208 0.000 1.048 137 K CA 1.065 57.484 56.287 0.221 0.000 0.987 137 K CB 0.255 32.813 32.500 0.096 0.000 0.800 137 K HN 1.016 nan 8.250 nan 0.000 0.486 138 T N -3.920 110.820 114.554 0.311 0.000 2.816 138 T HA 0.279 4.623 4.350 -0.010 0.000 0.299 138 T C 0.516 175.376 174.700 0.266 0.000 1.230 138 T CA -0.890 61.342 62.100 0.219 0.000 1.007 138 T CB 0.808 69.688 68.868 0.020 0.000 1.289 138 T HN -0.037 nan 8.240 nan 0.000 0.508 139 L N 1.183 122.496 121.223 0.151 0.000 2.610 139 L HA 0.450 4.785 4.340 -0.010 0.000 0.232 139 L C 1.476 178.229 176.870 -0.194 0.000 1.149 139 L CA 0.652 55.423 54.840 -0.114 0.000 0.872 139 L CB -1.180 40.771 42.059 -0.179 0.000 0.992 139 L HN 1.249 nan 8.230 nan 0.000 0.447 140 G N 0.355 109.086 108.800 -0.114 0.000 2.541 140 G HA2 -0.175 3.780 3.960 -0.010 0.000 0.686 140 G HA3 -0.175 3.780 3.960 -0.010 0.000 0.686 140 G C -0.105 174.713 174.900 -0.136 0.000 1.286 140 G CA -0.623 44.394 45.100 -0.138 0.000 0.894 140 G HN 0.235 nan 8.290 nan 0.000 0.575 141 E N -0.404 119.719 120.200 -0.129 0.000 2.465 141 E HA 0.235 4.579 4.350 -0.010 0.000 0.191 141 E C 0.287 176.809 176.600 -0.129 0.000 1.053 141 E CA 0.676 57.008 56.400 -0.114 0.000 0.869 141 E CB 0.434 30.080 29.700 -0.091 0.000 0.977 141 E HN 0.411 nan 8.360 nan 0.000 0.483 142 T N 0.196 114.650 114.554 -0.168 0.000 2.916 142 T HA 0.193 4.537 4.350 -0.010 0.000 0.298 142 T C -0.277 174.289 174.700 -0.224 0.000 1.031 142 T CA -0.664 61.333 62.100 -0.172 0.000 0.993 142 T CB 1.944 70.707 68.868 -0.175 0.000 1.045 142 T HN -0.186 nan 8.240 nan 0.000 0.454 143 S N 2.745 118.329 115.700 -0.194 0.000 2.546 143 S HA 0.070 4.534 4.470 -0.010 0.000 0.290 143 S C 1.460 175.863 174.600 -0.328 0.000 1.262 143 S CA -0.294 57.762 58.200 -0.241 0.000 1.083 143 S CB -0.019 63.105 63.200 -0.127 0.000 0.859 143 S HN 0.503 nan 8.310 nan 0.000 0.495 144 L N 2.115 122.962 121.223 -0.627 0.000 2.307 144 L HA 0.136 4.470 4.340 -0.010 0.000 0.211 144 L C 0.631 177.091 176.870 -0.683 0.000 1.099 144 L CA 0.844 55.219 54.840 -0.774 0.000 0.816 144 L CB -0.157 41.120 42.059 -1.303 0.000 0.952 144 L HN 0.606 nan 8.230 nan 0.000 0.455 145 F N -1.973 117.910 119.950 -0.111 0.000 2.647 145 F HA 0.235 4.755 4.527 -0.010 0.000 0.300 145 F C 2.199 178.031 175.800 0.053 0.000 1.106 145 F CA -0.231 57.738 58.000 -0.052 0.000 1.313 145 F CB -0.586 38.356 39.000 -0.096 0.000 1.007 145 F HN -0.153 nan 8.300 nan 0.000 0.536 146 S N -0.145 115.655 115.700 0.166 0.000 2.419 146 S HA -0.203 4.262 4.470 -0.010 0.000 0.235 146 S C 1.711 176.495 174.600 0.306 0.000 1.019 146 S CA 1.581 59.911 58.200 0.216 0.000 0.982 146 S CB -0.441 62.885 63.200 0.209 0.000 0.789 146 S HN 0.578 nan 8.310 nan 0.000 0.490 147 H N -0.603 118.529 119.070 0.104 0.000 2.575 147 H HA 0.273 4.823 4.556 -0.010 0.000 0.267 147 H C -0.178 175.223 175.328 0.122 0.000 0.966 147 H CA -0.286 55.825 56.048 0.104 0.000 1.165 147 H CB 0.308 30.133 29.762 0.104 0.000 1.433 147 H HN 0.297 nan 8.280 nan 0.000 0.544 148 L N 2.534 123.917 121.223 0.266 0.000 2.385 148 L HA 0.031 4.365 4.340 -0.010 0.000 0.281 148 L C 1.533 178.489 176.870 0.143 0.000 1.106 148 L CA -0.119 54.840 54.840 0.199 0.000 0.856 148 L CB 0.961 43.135 42.059 0.192 0.000 1.186 148 L HN 0.210 nan 8.230 nan 0.000 0.453 149 T N -1.799 112.826 114.554 0.119 0.000 3.044 149 T HA 0.079 4.423 4.350 -0.010 0.000 0.250 149 T C 1.222 175.976 174.700 0.091 0.000 1.081 149 T CA 0.107 62.265 62.100 0.097 0.000 1.040 149 T CB 0.168 69.082 68.868 0.078 0.000 0.962 149 T HN 0.490 nan 8.240 nan 0.000 0.506 150 K N 0.142 120.593 120.400 0.084 0.000 2.402 150 K HA 0.373 4.687 4.320 -0.010 0.000 0.204 150 K C -0.293 176.342 176.600 0.060 0.000 1.056 150 K CA -0.515 55.814 56.287 0.069 0.000 1.069 150 K CB 0.485 33.022 32.500 0.061 0.000 0.888 150 K HN 0.159 nan 8.250 nan 0.000 0.546 151 L N 2.038 123.293 121.223 0.053 0.000 2.601 151 L HA -0.123 4.211 4.340 -0.010 0.000 0.277 151 L C 1.153 178.030 176.870 0.012 0.000 1.219 151 L CA 1.210 56.058 54.840 0.012 0.000 0.915 151 L CB 0.588 42.622 42.059 -0.042 0.000 1.160 151 L HN 0.213 nan 8.230 nan 0.000 0.494 152 Q N 3.873 123.679 119.800 0.010 0.000 2.471 152 Q HA 0.375 4.709 4.340 -0.010 0.000 0.241 152 Q C -0.401 175.601 176.000 0.002 0.000 0.886 152 Q CA 0.204 56.020 55.803 0.022 0.000 0.953 152 Q CB 0.562 29.325 28.738 0.042 0.000 1.108 152 Q HN 0.686 nan 8.270 nan 0.000 0.575 153 I N 1.757 122.316 120.570 -0.018 0.000 2.499 153 I HA 0.331 4.495 4.170 -0.010 0.000 0.288 153 I C -1.572 174.401 176.117 -0.240 0.000 1.048 153 I CA -0.943 60.325 61.300 -0.053 0.000 1.062 153 I CB 2.290 40.369 38.000 0.131 0.000 1.238 153 I HN 0.023 nan 8.210 nan 0.000 0.426 154 L N 7.170 128.243 121.223 -0.251 0.000 2.409 154 L HA 0.615 4.949 4.340 -0.010 0.000 0.272 154 L C -1.178 175.539 176.870 -0.256 0.000 0.980 154 L CA -0.196 54.438 54.840 -0.342 0.000 0.826 154 L CB 1.604 43.441 42.059 -0.370 0.000 1.268 154 L HN 0.506 nan 8.230 nan 0.000 0.407 155 R N 4.930 125.266 120.500 -0.273 0.000 2.476 155 R HA 0.822 5.156 4.340 -0.010 0.000 0.305 155 R C -1.243 174.978 176.300 -0.131 0.000 0.965 155 R CA -0.780 55.222 56.100 -0.163 0.000 0.867 155 R CB 2.096 32.314 30.300 -0.136 0.000 1.176 155 R HN 0.549 nan 8.270 nan 0.000 0.447 156 V N -0.993 118.865 119.914 -0.094 0.000 3.130 156 V HA 1.001 5.115 4.120 -0.010 0.000 0.310 156 V C 0.118 176.074 176.094 -0.230 0.000 1.158 156 V CA -0.174 62.074 62.300 -0.087 0.000 1.029 156 V CB 1.753 33.552 31.823 -0.041 0.000 1.057 156 V HN 0.971 nan 8.190 nan 0.000 0.436 157 G N 1.780 110.368 108.800 -0.353 0.000 2.498 157 G HA2 0.384 4.338 3.960 -0.010 0.000 0.651 157 G HA3 0.384 4.338 3.960 -0.010 0.000 0.651 157 G C -1.125 173.504 174.900 -0.452 0.000 1.284 157 G CA 0.101 44.799 45.100 -0.669 0.000 0.950 157 G HN 2.670 nan 8.290 nan 0.000 0.511 158 N N -2.613 115.916 118.700 -0.285 0.000 3.127 158 N HA 0.504 5.238 4.740 -0.010 0.000 0.239 158 N C 0.722 176.191 175.510 -0.068 0.000 1.407 158 N CA -0.108 52.810 53.050 -0.220 0.000 0.891 158 N CB 0.967 39.282 38.487 -0.288 0.000 1.447 158 N HN 0.800 nan 8.380 nan 0.000 0.507 159 M N -0.446 119.125 119.600 -0.049 0.000 2.349 159 M HA 0.067 4.541 4.480 -0.010 0.000 0.266 159 M C -0.415 175.907 176.300 0.037 0.000 1.076 159 M CA 1.661 56.967 55.300 0.009 0.000 1.126 159 M CB 0.027 32.640 32.600 0.023 0.000 1.392 159 M HN 0.581 nan 8.290 nan 0.000 0.440 160 D N -1.558 118.858 120.400 0.027 0.000 2.455 160 D HA 0.055 4.689 4.640 -0.010 0.000 0.228 160 D C 1.692 178.016 176.300 0.040 0.000 1.070 160 D CA 1.429 55.450 54.000 0.035 0.000 0.881 160 D CB 0.358 41.174 40.800 0.027 0.000 1.087 160 D HN 0.453 nan 8.370 nan 0.000 0.498 161 T N -2.033 112.546 114.554 0.041 0.000 2.969 161 T HA 0.115 4.460 4.350 -0.010 0.000 0.250 161 T C 0.560 175.328 174.700 0.113 0.000 1.021 161 T CA -0.436 61.697 62.100 0.055 0.000 1.003 161 T CB -0.291 68.597 68.868 0.032 0.000 1.040 161 T HN -0.130 nan 8.240 nan 0.000 0.492 162 F N 4.634 124.564 119.950 -0.033 0.000 2.519 162 F HA 0.391 4.910 4.527 -0.013 0.000 0.375 162 F C 1.334 177.167 175.800 0.054 0.000 1.084 162 F CA -0.046 57.970 58.000 0.028 0.000 1.147 162 F CB 0.886 39.902 39.000 0.026 0.000 1.088 162 F HN 0.257 nan 8.300 nan 0.000 0.555 163 T N 1.141 115.512 114.554 -0.304 0.000 2.986 163 T HA 0.319 4.663 4.350 -0.010 0.000 0.264 163 T C 0.051 174.572 174.700 -0.298 0.000 0.964 163 T CA -0.335 61.631 62.100 -0.223 0.000 0.895 163 T CB -0.034 68.780 68.868 -0.090 0.000 1.163 163 T HN 0.422 nan 8.240 nan 0.000 0.517 164 K N 1.049 121.148 120.400 -0.501 0.000 2.443 164 K HA 0.669 4.983 4.320 -0.010 0.000 0.252 164 K C -1.500 174.877 176.600 -0.371 0.000 0.933 164 K CA -0.669 55.424 56.287 -0.323 0.000 0.792 164 K CB 2.766 35.154 32.500 -0.188 0.000 1.185 164 K HN 0.166 nan 8.250 nan 0.000 0.425 165 I N 2.886 123.385 120.570 -0.118 0.000 2.406 165 I HA 0.227 4.391 4.170 -0.010 0.000 0.290 165 I C -0.325 175.768 176.117 -0.040 0.000 0.999 165 I CA -0.664 60.663 61.300 0.045 0.000 1.124 165 I CB 1.825 40.034 38.000 0.349 0.000 1.289 165 I HN 0.455 nan 8.210 nan 0.000 0.441 166 Q N 4.088 123.854 119.800 -0.057 0.000 2.297 166 Q HA 0.427 4.761 4.340 -0.010 0.000 0.268 166 Q C 0.698 176.641 176.000 -0.096 0.000 1.045 166 Q CA -0.805 54.935 55.803 -0.105 0.000 0.861 166 Q CB 2.663 31.341 28.738 -0.100 0.000 1.344 166 Q HN 0.466 nan 8.270 nan 0.000 0.452 167 R N 1.206 121.641 120.500 -0.108 0.000 2.120 167 R HA -0.158 4.176 4.340 -0.010 0.000 0.234 167 R C 1.593 177.868 176.300 -0.040 0.000 1.123 167 R CA 1.929 57.987 56.100 -0.070 0.000 0.975 167 R CB 0.142 30.397 30.300 -0.075 0.000 0.866 167 R HN 0.501 nan 8.270 nan 0.000 0.446 168 K N -0.801 119.555 120.400 -0.072 0.000 2.432 168 K HA -0.040 4.274 4.320 -0.010 0.000 0.196 168 K C 0.742 177.263 176.600 -0.132 0.000 1.038 168 K CA 1.060 57.298 56.287 -0.082 0.000 0.986 168 K CB 0.190 32.633 32.500 -0.096 0.000 0.782 168 K HN 0.037 nan 8.250 nan 0.000 0.485 169 D N 1.537 121.823 120.400 -0.190 0.000 2.116 169 D HA -0.165 4.469 4.640 -0.010 0.000 0.193 169 D C 0.750 176.743 176.300 -0.512 0.000 0.998 169 D CA 1.370 55.113 54.000 -0.428 0.000 0.836 169 D CB -0.158 40.292 40.800 -0.584 0.000 0.951 169 D HN 0.379 nan 8.370 nan 0.000 0.449 170 F N 0.149 120.167 119.950 0.113 0.000 2.708 170 F HA 0.439 4.960 4.527 -0.010 0.000 0.300 170 F C 0.715 176.572 175.800 0.094 0.000 1.118 170 F CA -0.691 57.402 58.000 0.156 0.000 1.307 170 F CB 0.041 39.096 39.000 0.093 0.000 0.986 170 F HN -0.210 nan 8.300 nan 0.000 0.522 171 A N 0.388 123.293 122.820 0.142 0.000 2.540 171 A HA 0.429 4.743 4.320 -0.010 0.000 0.239 171 A C 1.514 179.164 177.584 0.110 0.000 1.061 171 A CA 0.975 53.066 52.037 0.090 0.000 0.758 171 A CB -0.473 18.544 19.000 0.028 0.000 0.991 171 A HN 0.985 nan 8.150 nan 0.000 0.502 172 G N 0.925 109.775 108.800 0.082 0.000 2.258 172 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.233 172 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.233 172 G C 0.164 175.113 174.900 0.082 0.000 1.006 172 G CA 0.163 45.315 45.100 0.086 0.000 0.620 172 G HN 0.916 nan 8.290 nan 0.000 0.511 173 L N 2.892 124.174 121.223 0.097 0.000 2.302 173 L HA 0.392 4.726 4.340 -0.010 0.000 0.285 173 L C 1.917 178.753 176.870 -0.056 0.000 1.090 173 L CA 0.326 55.197 54.840 0.052 0.000 0.866 173 L CB 0.936 43.046 42.059 0.086 0.000 1.244 173 L HN 0.405 nan 8.230 nan 0.000 0.435 174 T N -1.309 113.162 114.554 -0.139 0.000 3.044 174 T HA 0.168 4.512 4.350 -0.010 0.000 0.255 174 T C 0.327 174.562 174.700 -0.774 0.000 1.073 174 T CA 0.355 62.183 62.100 -0.454 0.000 1.125 174 T CB 0.111 68.653 68.868 -0.544 0.000 0.908 174 T HN 0.091 nan 8.240 nan 0.000 0.480 175 F N 0.557 120.499 119.950 -0.013 0.000 2.569 175 F HA 0.785 5.306 4.527 -0.010 0.000 0.312 175 F C -0.778 175.000 175.800 -0.036 0.000 1.109 175 F CA -1.630 56.354 58.000 -0.027 0.000 0.919 175 F CB 2.138 41.128 39.000 -0.018 0.000 1.211 175 F HN -0.079 nan 8.300 nan 0.000 0.446 176 L N 1.730 123.027 121.223 0.124 0.000 2.466 176 L HA 0.367 4.702 4.340 -0.010 0.000 0.258 176 L C 0.627 177.522 176.870 0.041 0.000 0.973 176 L CA -0.496 54.367 54.840 0.039 0.000 0.826 176 L CB 2.109 44.141 42.059 -0.045 0.000 1.372 176 L HN 0.755 nan 8.230 nan 0.000 0.409 177 E N 1.383 121.605 120.200 0.037 0.000 2.075 177 E HA 0.026 4.370 4.350 -0.010 0.000 0.190 177 E C -0.187 176.460 176.600 0.079 0.000 0.969 177 E CA 0.593 57.029 56.400 0.060 0.000 0.815 177 E CB 0.499 30.236 29.700 0.062 0.000 0.776 177 E HN 0.615 nan 8.360 nan 0.000 0.457 178 E N 0.078 120.298 120.200 0.033 0.000 2.290 178 E HA 0.368 4.713 4.350 -0.010 0.000 0.274 178 E C -2.041 174.528 176.600 -0.052 0.000 0.889 178 E CA -0.774 55.637 56.400 0.018 0.000 0.760 178 E CB 1.598 31.301 29.700 0.005 0.000 1.206 178 E HN 0.096 nan 8.360 nan 0.000 0.419 179 L N 3.798 124.976 121.223 -0.075 0.000 2.372 179 L HA 0.497 4.831 4.340 -0.010 0.000 0.274 179 L C -1.412 175.403 176.870 -0.093 0.000 0.988 179 L CA -0.243 54.520 54.840 -0.129 0.000 0.833 179 L CB 1.676 43.608 42.059 -0.211 0.000 1.236 179 L HN 0.642 nan 8.230 nan 0.000 0.410 180 E N 5.534 125.693 120.200 -0.067 0.000 2.165 180 E HA 0.554 4.898 4.350 -0.010 0.000 0.266 180 E C -1.494 175.111 176.600 0.008 0.000 0.889 180 E CA -0.550 55.849 56.400 -0.003 0.000 0.756 180 E CB 1.263 30.982 29.700 0.031 0.000 1.131 180 E HN 0.711 nan 8.360 nan 0.000 0.411 181 I N 3.876 124.487 120.570 0.070 0.000 2.411 181 I HA 0.164 4.328 4.170 -0.010 0.000 0.284 181 I C -0.644 175.552 176.117 0.131 0.000 1.012 181 I CA -0.823 60.527 61.300 0.083 0.000 1.119 181 I CB 1.617 39.710 38.000 0.155 0.000 1.261 181 I HN 0.463 nan 8.210 nan 0.000 0.448 182 D N 6.697 127.067 120.400 -0.050 0.000 2.441 182 D HA 0.354 4.988 4.640 -0.010 0.000 0.221 182 D C 0.147 176.504 176.300 0.096 0.000 1.156 182 D CA -0.096 53.816 54.000 -0.146 0.000 0.896 182 D CB 1.319 41.871 40.800 -0.414 0.000 1.028 182 D HN 0.627 nan 8.370 nan 0.000 0.509 183 A N 3.103 126.072 122.820 0.248 0.000 2.911 183 A HA 0.247 4.561 4.320 -0.010 0.000 0.304 183 A C 1.775 179.493 177.584 0.224 0.000 1.144 183 A CA -0.421 51.833 52.037 0.362 0.000 0.988 183 A CB 0.072 19.295 19.000 0.372 0.000 1.141 183 A HN 0.431 nan 8.150 nan 0.000 0.552 184 S N 0.319 116.126 115.700 0.178 0.000 2.378 184 S HA -0.213 4.251 4.470 -0.010 0.000 0.229 184 S C 1.307 175.973 174.600 0.110 0.000 1.052 184 S CA 2.209 60.492 58.200 0.138 0.000 1.084 184 S CB -0.162 63.101 63.200 0.106 0.000 0.950 184 S HN 0.764 nan 8.310 nan 0.000 0.440 185 D N 0.498 120.960 120.400 0.103 0.000 2.587 185 D HA 0.218 4.852 4.640 -0.010 0.000 0.233 185 D C -0.328 176.003 176.300 0.052 0.000 1.213 185 D CA -0.312 53.730 54.000 0.069 0.000 0.827 185 D CB -0.324 40.509 40.800 0.056 0.000 1.006 185 D HN 0.054 nan 8.370 nan 0.000 0.490 186 L N 0.948 122.213 121.223 0.069 0.000 2.540 186 L HA 0.049 4.383 4.340 -0.010 0.000 0.276 186 L C 0.976 177.860 176.870 0.024 0.000 1.212 186 L CA 0.912 55.775 54.840 0.037 0.000 0.893 186 L CB 0.836 42.945 42.059 0.084 0.000 1.138 186 L HN 0.104 nan 8.230 nan 0.000 0.491 187 Q N 2.203 122.001 119.800 -0.003 0.000 2.471 187 Q HA 0.251 4.585 4.340 -0.010 0.000 0.241 187 Q C 0.022 176.036 176.000 0.022 0.000 0.886 187 Q CA 0.788 56.594 55.803 0.006 0.000 0.953 187 Q CB 0.448 29.179 28.738 -0.011 0.000 1.108 187 Q HN 0.801 nan 8.270 nan 0.000 0.575 188 S N -0.708 115.005 115.700 0.020 0.000 2.549 188 S HA 0.627 5.091 4.470 -0.010 0.000 0.280 188 S C -1.482 173.187 174.600 0.116 0.000 1.109 188 S CA -0.758 57.473 58.200 0.053 0.000 0.905 188 S CB 2.034 65.238 63.200 0.007 0.000 1.081 188 S HN 0.180 nan 8.310 nan 0.000 0.477 189 Y N 1.221 121.527 120.300 0.010 0.000 2.322 189 Y HA 0.403 4.953 4.550 0.000 0.000 0.324 189 Y C -0.757 175.165 175.900 0.036 0.000 1.027 189 Y CA -0.576 57.544 58.100 0.034 0.000 1.179 189 Y CB 1.307 39.805 38.460 0.063 0.000 1.136 189 Y HN 0.840 nan 8.280 nan 0.000 0.449 190 E N 7.969 127.903 120.200 -0.443 0.000 2.324 190 E HA 0.155 4.499 4.350 -0.010 0.000 0.271 190 E C -2.439 173.827 176.600 -0.557 0.000 1.028 190 E CA -1.698 54.487 56.400 -0.358 0.000 0.890 190 E CB 0.407 29.961 29.700 -0.243 0.000 1.004 190 E HN 0.459 nan 8.360 nan 0.000 0.431 191 P HA -0.117 nan 4.420 nan 0.000 0.265 191 P C -0.248 176.980 177.300 -0.120 0.000 1.187 191 P CA 0.360 63.396 63.100 -0.107 0.000 0.766 191 P CB 0.448 32.153 31.700 0.008 0.000 0.820 192 K N -0.280 120.108 120.400 -0.019 0.000 3.512 192 K HA -0.148 4.166 4.320 -0.010 0.000 0.309 192 K C 1.355 177.950 176.600 -0.007 0.000 1.350 192 K CA 0.945 57.236 56.287 0.008 0.000 0.960 192 K CB -2.463 30.032 32.500 -0.008 0.000 1.290 192 K HN 0.376 nan 8.250 nan 0.000 0.454 193 S N 0.640 116.274 115.700 -0.110 0.000 2.370 193 S HA -0.042 4.423 4.470 -0.010 0.000 0.226 193 S C 1.752 176.470 174.600 0.196 0.000 1.033 193 S CA 1.402 59.596 58.200 -0.011 0.000 1.011 193 S CB 0.017 63.115 63.200 -0.170 0.000 0.852 193 S HN 0.366 nan 8.310 nan 0.000 0.457 194 L N 0.500 121.867 121.223 0.240 0.000 2.607 194 L HA 0.241 4.575 4.340 -0.010 0.000 0.228 194 L C 1.880 178.771 176.870 0.036 0.000 1.123 194 L CA 0.157 55.069 54.840 0.120 0.000 0.890 194 L CB -0.048 42.067 42.059 0.093 0.000 1.103 194 L HN 0.096 nan 8.230 nan 0.000 0.468 195 K N 0.893 121.327 120.400 0.056 0.000 2.362 195 K HA -0.112 4.202 4.320 -0.010 0.000 0.200 195 K C 2.137 178.723 176.600 -0.024 0.000 1.046 195 K CA 1.488 57.779 56.287 0.007 0.000 0.952 195 K CB -0.082 32.431 32.500 0.021 0.000 0.753 195 K HN 0.315 nan 8.250 nan 0.000 0.466 196 S N 0.370 116.064 115.700 -0.010 0.000 2.402 196 S HA -0.009 4.455 4.470 -0.010 0.000 0.229 196 S C 0.828 175.373 174.600 -0.093 0.000 1.021 196 S CA 0.233 58.414 58.200 -0.032 0.000 0.974 196 S CB -0.484 62.725 63.200 0.015 0.000 0.800 196 S HN 0.144 nan 8.310 nan 0.000 0.484 197 I N 2.955 123.463 120.570 -0.104 0.000 2.587 197 I HA 0.135 4.300 4.170 -0.010 0.000 0.284 197 I C 1.350 177.340 176.117 -0.212 0.000 1.134 197 I CA 0.169 61.361 61.300 -0.179 0.000 1.410 197 I CB -0.207 37.689 38.000 -0.173 0.000 1.392 197 I HN 0.398 nan 8.210 nan 0.000 0.545 198 Q N 4.432 124.023 119.800 -0.348 0.000 2.269 198 Q HA 0.044 4.379 4.340 -0.010 0.000 0.201 198 Q C 0.468 176.374 176.000 -0.157 0.000 0.946 198 Q CA 0.763 56.388 55.803 -0.297 0.000 0.877 198 Q CB 0.301 28.757 28.738 -0.470 0.000 0.963 198 Q HN 0.721 nan 8.270 nan 0.000 0.472 199 N N -0.316 118.302 118.700 -0.137 0.000 2.537 199 N HA 0.311 5.045 4.740 -0.010 0.000 0.281 199 N C -2.025 173.508 175.510 0.039 0.000 1.097 199 N CA -0.272 52.811 53.050 0.054 0.000 0.964 199 N CB 2.021 40.702 38.487 0.323 0.000 1.588 199 N HN -0.206 nan 8.380 nan 0.000 0.511 200 V N 2.441 122.336 119.914 -0.033 0.000 2.577 200 V HA 0.273 4.387 4.120 -0.010 0.000 0.303 200 V C 0.676 176.716 176.094 -0.090 0.000 1.042 200 V CA -0.491 61.776 62.300 -0.055 0.000 0.872 200 V CB 1.691 33.449 31.823 -0.107 0.000 0.998 200 V HN 0.785 nan 8.190 nan 0.000 0.423 201 S N 2.190 117.842 115.700 -0.079 0.000 2.371 201 S HA 0.047 4.511 4.470 -0.010 0.000 0.224 201 S C 0.493 174.836 174.600 -0.427 0.000 1.029 201 S CA 1.005 59.076 58.200 -0.215 0.000 0.978 201 S CB -0.081 63.048 63.200 -0.119 0.000 0.833 201 S HN 0.803 nan 8.310 nan 0.000 0.466 202 H N -0.378 118.637 119.070 -0.091 0.000 2.840 202 H HA 0.472 5.021 4.556 -0.011 0.000 0.340 202 H C -1.431 173.816 175.328 -0.136 0.000 1.004 202 H CA -0.750 55.228 56.048 -0.116 0.000 1.288 202 H CB 1.637 31.342 29.762 -0.095 0.000 1.607 202 H HN 0.082 nan 8.280 nan 0.000 0.522 203 L N 4.828 126.005 121.223 -0.077 0.000 2.325 203 L HA 0.477 4.812 4.340 -0.010 0.000 0.281 203 L C -1.098 175.693 176.870 -0.131 0.000 1.004 203 L CA -0.412 54.355 54.840 -0.122 0.000 0.823 203 L CB 0.859 42.810 42.059 -0.180 0.000 1.236 203 L HN 0.513 nan 8.230 nan 0.000 0.415 204 I N 6.224 126.739 120.570 -0.093 0.000 2.354 204 I HA 0.360 4.524 4.170 -0.010 0.000 0.286 204 I C -1.072 175.016 176.117 -0.049 0.000 1.007 204 I CA -0.620 60.620 61.300 -0.100 0.000 1.167 204 I CB 1.700 39.663 38.000 -0.062 0.000 1.320 204 I HN 0.468 nan 8.210 nan 0.000 0.458 205 L N 7.392 128.560 121.223 -0.092 0.000 2.325 205 L HA 0.462 4.796 4.340 -0.010 0.000 0.281 205 L C -0.750 176.115 176.870 -0.009 0.000 1.004 205 L CA -0.056 54.788 54.840 0.006 0.000 0.823 205 L CB 0.851 42.895 42.059 -0.024 0.000 1.236 205 L HN 0.445 nan 8.230 nan 0.000 0.415 206 H N 6.672 125.756 119.070 0.023 0.000 2.488 206 H HA 0.544 5.095 4.556 -0.008 0.000 0.322 206 H C -0.816 174.550 175.328 0.063 0.000 1.078 206 H CA -0.539 55.532 56.048 0.039 0.000 1.260 206 H CB 1.713 31.501 29.762 0.045 0.000 1.425 206 H HN 0.602 nan 8.280 nan 0.000 0.471 207 M N 3.336 123.030 119.600 0.157 0.000 2.296 207 M HA 0.120 4.594 4.480 -0.010 0.000 0.268 207 M C -0.383 175.980 176.300 0.105 0.000 1.048 207 M CA -0.537 54.840 55.300 0.128 0.000 0.966 207 M CB 1.641 34.303 32.600 0.103 0.000 1.912 207 M HN 0.437 nan 8.290 nan 0.000 0.484 208 K N 1.742 122.201 120.400 0.098 0.000 2.062 208 K HA 0.040 4.354 4.320 -0.010 0.000 0.205 208 K C 0.108 176.754 176.600 0.076 0.000 1.051 208 K CA 1.106 57.444 56.287 0.084 0.000 0.941 208 K CB 0.175 32.718 32.500 0.073 0.000 0.719 208 K HN 0.631 nan 8.250 nan 0.000 0.440 209 Q N 0.100 119.934 119.800 0.056 0.000 2.227 209 Q HA 0.063 4.397 4.340 -0.010 0.000 0.245 209 Q C 0.393 176.424 176.000 0.052 0.000 0.926 209 Q CA -0.176 55.634 55.803 0.012 0.000 0.895 209 Q CB 1.044 29.763 28.738 -0.031 0.000 1.230 209 Q HN 0.390 nan 8.270 nan 0.000 0.450 210 H N -0.630 118.506 119.070 0.110 0.000 2.622 210 H HA 0.176 4.857 4.556 0.209 0.000 0.269 210 H C 1.314 176.752 175.328 0.184 0.000 0.977 210 H CA -0.005 56.127 56.048 0.141 0.000 1.179 210 H CB 0.035 29.910 29.762 0.188 0.000 1.458 210 H HN 0.738 nan 8.280 nan 0.000 0.531 211 I N 0.639 121.155 120.570 -0.090 0.000 2.315 211 I HA -0.224 3.940 4.170 -0.010 0.000 0.251 211 I C 0.903 177.109 176.117 0.147 0.000 1.125 211 I CA 1.427 62.753 61.300 0.044 0.000 1.392 211 I CB 0.129 38.102 38.000 -0.045 0.000 1.065 211 I HN 0.372 nan 8.210 nan 0.000 0.424 212 L N -0.321 120.977 121.223 0.126 0.000 2.640 212 L HA 0.039 4.373 4.340 -0.010 0.000 0.230 212 L C 1.809 178.741 176.870 0.103 0.000 1.123 212 L CA -0.385 54.525 54.840 0.116 0.000 0.900 212 L CB 0.096 42.207 42.059 0.087 0.000 1.146 212 L HN 0.256 nan 8.230 nan 0.000 0.484 213 L N 0.586 121.916 121.223 0.179 0.000 2.012 213 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 213 L C 2.200 179.209 176.870 0.232 0.000 1.073 213 L CA 2.024 56.971 54.840 0.178 0.000 0.748 213 L CB -0.338 41.842 42.059 0.201 0.000 0.891 213 L HN 0.208 nan 8.230 nan 0.000 0.431 214 L N -0.922 120.483 121.223 0.304 0.000 2.201 214 L HA -0.116 4.218 4.340 -0.010 0.000 0.212 214 L C 2.541 179.570 176.870 0.266 0.000 1.105 214 L CA 0.609 55.645 54.840 0.327 0.000 0.775 214 L CB -0.654 41.582 42.059 0.294 0.000 0.913 214 L HN 0.321 nan 8.230 nan 0.000 0.440 215 E N 0.493 120.806 120.200 0.188 0.000 2.072 215 E HA -0.170 4.174 4.350 -0.010 0.000 0.191 215 E C 2.273 178.931 176.600 0.096 0.000 0.985 215 E CA 1.294 57.800 56.400 0.177 0.000 0.801 215 E CB -0.034 29.794 29.700 0.214 0.000 0.750 215 E HN 0.544 nan 8.360 nan 0.000 0.452 216 I N 0.181 120.673 120.570 -0.131 0.000 2.333 216 I HA -0.199 3.965 4.170 -0.010 0.000 0.246 216 I C 2.350 178.451 176.117 -0.027 0.000 1.106 216 I CA 0.482 61.589 61.300 -0.322 0.000 1.411 216 I CB -0.267 37.466 38.000 -0.445 0.000 1.082 216 I HN -0.034 nan 8.210 nan 0.000 0.420 217 F N 2.158 122.095 119.950 -0.022 0.000 2.091 217 F HA -0.253 4.288 4.527 0.025 0.000 0.299 217 F C 2.490 178.322 175.800 0.054 0.000 1.103 217 F CA 2.169 60.190 58.000 0.036 0.000 1.228 217 F CB -0.455 38.624 39.000 0.132 0.000 0.984 217 F HN -0.029 nan 8.300 nan 0.000 0.477 218 V N -2.256 117.727 119.914 0.116 0.000 2.720 218 V HA -0.210 3.904 4.120 -0.010 0.000 0.256 218 V C 1.606 177.669 176.094 -0.052 0.000 1.082 218 V CA 2.207 64.522 62.300 0.025 0.000 1.101 218 V CB -0.912 30.995 31.823 0.140 0.000 0.693 218 V HN 0.228 nan 8.190 nan 0.000 0.479 219 D N 0.585 120.975 120.400 -0.016 0.000 2.347 219 D HA 0.046 4.680 4.640 -0.010 0.000 0.213 219 D C 1.862 178.111 176.300 -0.085 0.000 0.985 219 D CA 1.559 55.560 54.000 0.003 0.000 0.879 219 D CB 0.789 41.674 40.800 0.142 0.000 0.919 219 D HN 0.672 nan 8.370 nan 0.000 0.526 220 V N -3.463 116.334 119.914 -0.196 0.000 3.548 220 V HA 0.148 4.262 4.120 -0.010 0.000 0.279 220 V C 1.956 177.847 176.094 -0.338 0.000 1.446 220 V CA 0.490 62.648 62.300 -0.238 0.000 1.023 220 V CB 0.270 31.956 31.823 -0.229 0.000 0.820 220 V HN -0.074 nan 8.190 nan 0.000 0.438 221 T N 1.404 115.645 114.554 -0.522 0.000 2.778 221 T HA -0.177 4.168 4.350 -0.010 0.000 0.269 221 T C 1.651 176.193 174.700 -0.263 0.000 1.050 221 T CA 2.654 64.414 62.100 -0.566 0.000 1.137 221 T CB -0.378 68.040 68.868 -0.750 0.000 0.860 221 T HN 0.641 nan 8.240 nan 0.000 0.468 222 S N 0.133 115.720 115.700 -0.188 0.000 2.575 222 S HA 0.139 4.604 4.470 -0.010 0.000 0.215 222 S C 1.797 176.339 174.600 -0.097 0.000 0.966 222 S CA 0.467 58.602 58.200 -0.109 0.000 0.911 222 S CB 0.308 63.464 63.200 -0.073 0.000 0.780 222 S HN 0.739 nan 8.310 nan 0.000 0.514 223 S N -0.499 115.125 115.700 -0.127 0.000 2.628 223 S HA 0.267 4.731 4.470 -0.010 0.000 0.246 223 S C 0.245 174.773 174.600 -0.120 0.000 1.062 223 S CA -0.301 57.835 58.200 -0.108 0.000 1.028 223 S CB 0.121 63.251 63.200 -0.117 0.000 0.985 223 S HN 0.103 nan 8.310 nan 0.000 0.551 224 V N 2.627 122.445 119.914 -0.160 0.000 2.439 224 V HA 0.414 4.528 4.120 -0.010 0.000 0.282 224 V C 1.219 177.208 176.094 -0.174 0.000 1.039 224 V CA -0.350 61.842 62.300 -0.180 0.000 0.913 224 V CB 1.539 33.224 31.823 -0.229 0.000 0.983 224 V HN 0.464 nan 8.190 nan 0.000 0.460 225 E N 2.378 122.466 120.200 -0.186 0.000 2.075 225 E HA -0.024 4.320 4.350 -0.010 0.000 0.190 225 E C 0.594 177.069 176.600 -0.209 0.000 0.969 225 E CA 0.581 56.873 56.400 -0.180 0.000 0.815 225 E CB 0.498 30.078 29.700 -0.200 0.000 0.776 225 E HN 0.697 nan 8.360 nan 0.000 0.457 226 C N 1.632 120.762 119.300 -0.284 0.000 2.322 226 C HA 0.587 5.041 4.460 -0.010 0.000 0.324 226 C C -1.007 173.815 174.990 -0.281 0.000 1.249 226 C CA -1.052 57.811 59.018 -0.259 0.000 1.453 226 C CB -0.038 27.549 27.740 -0.254 0.000 2.145 226 C HN 0.395 nan 8.230 nan 0.000 0.466 227 L N 5.238 126.217 121.223 -0.408 0.000 2.317 227 L HA 0.680 5.014 4.340 -0.010 0.000 0.281 227 L C -0.244 176.288 176.870 -0.563 0.000 1.024 227 L CA 0.416 54.916 54.840 -0.567 0.000 0.810 227 L CB 1.396 42.891 42.059 -0.939 0.000 1.240 227 L HN 0.820 nan 8.230 nan 0.000 0.427 228 E N 4.992 124.952 120.200 -0.400 0.000 2.218 228 E HA 0.397 4.741 4.350 -0.010 0.000 0.263 228 E C -1.924 174.506 176.600 -0.282 0.000 0.879 228 E CA -0.589 55.621 56.400 -0.316 0.000 0.762 228 E CB 1.470 31.034 29.700 -0.227 0.000 1.166 228 E HN 0.683 nan 8.360 nan 0.000 0.415 229 L N 4.904 125.964 121.223 -0.271 0.000 2.322 229 L HA 0.610 4.944 4.340 -0.010 0.000 0.281 229 L C -0.681 176.105 176.870 -0.141 0.000 1.014 229 L CA -0.686 54.047 54.840 -0.177 0.000 0.815 229 L CB 1.239 43.221 42.059 -0.129 0.000 1.247 229 L HN 0.642 nan 8.230 nan 0.000 0.421 230 R N 3.399 123.820 120.500 -0.133 0.000 2.750 230 R HA 0.333 4.667 4.340 -0.010 0.000 0.281 230 R C -0.528 175.768 176.300 -0.007 0.000 0.972 230 R CA -0.791 55.243 56.100 -0.111 0.000 0.912 230 R CB 1.629 31.750 30.300 -0.299 0.000 1.187 230 R HN 0.668 nan 8.270 nan 0.000 0.464 231 D N -0.591 119.828 120.400 0.033 0.000 3.028 231 D HA -0.151 4.483 4.640 -0.010 0.000 0.211 231 D C -0.466 175.881 176.300 0.078 0.000 1.136 231 D CA 1.606 55.646 54.000 0.066 0.000 0.987 231 D CB -1.303 39.550 40.800 0.089 0.000 1.128 231 D HN 0.596 nan 8.370 nan 0.000 0.406 232 T N 1.377 115.981 114.554 0.083 0.000 2.888 232 T HA 0.109 4.454 4.350 -0.010 0.000 0.301 232 T C 0.306 175.070 174.700 0.107 0.000 1.001 232 T CA -0.217 61.943 62.100 0.098 0.000 1.147 232 T CB 1.479 70.406 68.868 0.098 0.000 0.931 232 T HN -0.011 nan 8.240 nan 0.000 0.541 233 D N 2.926 123.401 120.400 0.125 0.000 2.393 233 D HA 0.116 4.751 4.640 -0.010 0.000 0.232 233 D C 0.624 177.058 176.300 0.223 0.000 1.192 233 D CA -0.323 53.760 54.000 0.138 0.000 0.882 233 D CB 0.319 41.193 40.800 0.123 0.000 1.038 233 D HN 0.475 nan 8.370 nan 0.000 0.499 234 L N 2.467 123.777 121.223 0.145 0.000 2.612 234 L HA 0.089 4.423 4.340 -0.010 0.000 0.230 234 L C 0.376 177.311 176.870 0.109 0.000 1.140 234 L CA -0.108 54.791 54.840 0.099 0.000 0.896 234 L CB 0.029 42.067 42.059 -0.034 0.000 1.065 234 L HN 0.182 nan 8.230 nan 0.000 0.447 235 D N 0.531 121.024 120.400 0.154 0.000 2.424 235 D HA 0.070 4.705 4.640 -0.010 0.000 0.244 235 D C 1.077 177.495 176.300 0.195 0.000 1.134 235 D CA 0.559 54.639 54.000 0.132 0.000 0.881 235 D CB 1.237 42.103 40.800 0.110 0.000 1.191 235 D HN 0.048 nan 8.370 nan 0.000 0.445 236 T N 0.317 114.954 114.554 0.138 0.000 6.424 236 T HA -0.266 4.078 4.350 -0.010 0.000 0.279 236 T C 0.340 175.065 174.700 0.042 0.000 2.176 236 T CA 0.486 62.682 62.100 0.160 0.000 3.628 236 T CB -1.936 67.101 68.868 0.282 0.000 1.165 236 T HN 0.459 nan 8.240 nan 0.000 1.080 237 F N 4.474 124.199 119.950 -0.376 0.000 2.578 237 F HA 0.439 4.848 4.527 -0.198 0.000 0.376 237 F C 0.547 176.273 175.800 -0.123 0.000 1.085 237 F CA -0.144 57.496 58.000 -0.599 0.000 1.260 237 F CB 0.408 39.083 39.000 -0.542 0.000 1.095 237 F HN 0.265 nan 8.300 nan 0.000 0.573 238 H N 7.416 125.883 119.070 -1.004 0.000 2.667 238 H HA 0.231 4.779 4.556 -0.013 0.000 0.353 238 H C -1.567 173.240 175.328 -0.868 0.000 1.072 238 H CA -0.861 54.769 56.048 -0.697 0.000 1.214 238 H CB 1.273 30.856 29.762 -0.297 0.000 1.600 238 H HN 0.636 nan 8.280 nan 0.000 0.527 239 F N 4.399 123.769 119.950 -0.966 0.000 2.427 239 F HA 0.337 4.843 4.527 -0.035 0.000 0.352 239 F C -0.217 175.457 175.800 -0.209 0.000 1.100 239 F CA -0.083 57.594 58.000 -0.539 0.000 1.191 239 F CB 0.551 39.319 39.000 -0.387 0.000 1.128 239 F HN 0.504 nan 8.300 nan 0.000 0.533 249 S N 1.268 116.999 115.700 0.051 0.000 2.562 249 S HA 0.389 4.853 4.470 -0.010 0.000 0.281 249 S C 1.032 175.640 174.600 0.012 0.000 1.333 249 S CA -0.186 58.028 58.200 0.024 0.000 1.052 249 S CB 0.278 63.537 63.200 0.098 0.000 0.884 249 S HN 0.241 nan 8.310 nan 0.000 0.506 250 L N 4.504 125.711 121.223 -0.026 0.000 2.728 250 L HA 0.379 4.713 4.340 -0.010 0.000 0.238 250 L C 0.009 176.859 176.870 -0.033 0.000 1.143 250 L CA -0.131 54.695 54.840 -0.024 0.000 0.937 250 L CB 0.037 42.073 42.059 -0.038 0.000 1.225 250 L HN 0.597 nan 8.230 nan 0.000 0.507 251 I N 0.986 121.539 120.570 -0.028 0.000 2.618 251 I HA -0.041 4.123 4.170 -0.010 0.000 0.284 251 I C 1.088 177.213 176.117 0.012 0.000 1.146 251 I CA 0.292 61.571 61.300 -0.035 0.000 1.425 251 I CB 0.730 38.726 38.000 -0.007 0.000 1.383 251 I HN 0.119 nan 8.210 nan 0.000 0.562 252 K N 4.879 125.273 120.400 -0.011 0.000 2.399 252 K HA 0.224 4.538 4.320 -0.010 0.000 0.196 252 K C 0.194 176.824 176.600 0.051 0.000 1.103 252 K CA 0.358 56.660 56.287 0.025 0.000 0.986 252 K CB 0.508 33.011 32.500 0.005 0.000 0.952 252 K HN 0.461 nan 8.250 nan 0.000 0.541 253 K N -0.033 120.375 120.400 0.013 0.000 2.513 253 K HA 0.335 4.649 4.320 -0.010 0.000 0.251 253 K C -1.842 174.757 176.600 -0.002 0.000 0.939 253 K CA -0.480 55.830 56.287 0.038 0.000 0.793 253 K CB 1.481 33.982 32.500 0.002 0.000 1.241 253 K HN -0.131 nan 8.250 nan 0.000 0.431 254 F N 2.390 122.289 119.950 -0.085 0.000 2.518 254 F HA 0.419 4.954 4.527 0.014 0.000 0.323 254 F C -0.887 174.730 175.800 -0.304 0.000 1.129 254 F CA -0.548 57.325 58.000 -0.211 0.000 0.920 254 F CB 2.268 41.181 39.000 -0.144 0.000 1.160 254 F HN 0.376 nan 8.300 nan 0.000 0.440 255 T N 5.721 120.242 114.554 -0.056 0.000 2.841 255 T HA 0.520 4.864 4.350 -0.010 0.000 0.283 255 T C -1.263 173.212 174.700 -0.376 0.000 1.000 255 T CA -0.348 61.637 62.100 -0.192 0.000 0.977 255 T CB 1.050 69.784 68.868 -0.224 0.000 0.979 255 T HN 0.255 nan 8.240 nan 0.000 0.446 256 F N 2.035 121.854 119.950 -0.219 0.000 2.493 256 F HA 0.712 5.220 4.527 -0.032 0.000 0.329 256 F C 0.311 176.058 175.800 -0.089 0.000 1.126 256 F CA -1.029 56.870 58.000 -0.168 0.000 0.937 256 F CB 1.758 40.584 39.000 -0.290 0.000 1.146 256 F HN 0.236 nan 8.300 nan 0.000 0.442 257 R N 2.101 122.644 120.500 0.072 0.000 2.502 257 R HA 0.416 4.750 4.340 -0.010 0.000 0.300 257 R C -0.146 176.181 176.300 0.046 0.000 0.984 257 R CA -0.619 55.502 56.100 0.036 0.000 0.882 257 R CB 0.741 31.018 30.300 -0.038 0.000 1.180 257 R HN 0.624 nan 8.270 nan 0.000 0.444 258 N N 1.507 120.241 118.700 0.056 0.000 2.741 258 N HA -0.190 4.544 4.740 -0.010 0.000 0.250 258 N C -0.658 174.889 175.510 0.063 0.000 1.115 258 N CA 1.182 54.262 53.050 0.049 0.000 0.724 258 N CB -0.703 37.808 38.487 0.040 0.000 1.090 258 N HN 0.370 nan 8.380 nan 0.000 0.558 259 V N -2.366 117.604 119.914 0.092 0.000 2.953 259 V HA 0.451 4.566 4.120 -0.010 0.000 0.304 259 V C 0.652 176.783 176.094 0.061 0.000 1.073 259 V CA -0.512 61.847 62.300 0.098 0.000 1.064 259 V CB 1.512 33.433 31.823 0.163 0.000 1.047 259 V HN 0.156 nan 8.190 nan 0.000 0.478 260 K N 3.739 124.173 120.400 0.055 0.000 2.263 260 K HA 0.711 5.025 4.320 -0.010 0.000 0.272 260 K C -0.788 175.825 176.600 0.022 0.000 1.033 260 K CA -0.185 56.122 56.287 0.033 0.000 0.884 260 K CB 1.579 34.106 32.500 0.046 0.000 1.107 260 K HN 0.783 nan 8.250 nan 0.000 0.460 261 I N 1.330 121.892 120.570 -0.014 0.000 2.994 261 I HA 0.396 4.560 4.170 -0.010 0.000 0.306 261 I C -0.706 175.379 176.117 -0.055 0.000 1.195 261 I CA -0.384 60.893 61.300 -0.038 0.000 1.001 261 I CB 2.507 40.457 38.000 -0.084 0.000 1.244 261 I HN 0.753 nan 8.210 nan 0.000 0.437 262 T N -0.206 114.319 114.554 -0.049 0.000 2.831 262 T HA 0.381 4.725 4.350 -0.010 0.000 0.287 262 T C 0.329 174.993 174.700 -0.061 0.000 1.070 262 T CA -0.614 61.458 62.100 -0.047 0.000 1.010 262 T CB 1.420 70.278 68.868 -0.018 0.000 1.264 262 T HN 0.520 nan 8.240 nan 0.000 0.532 263 D N 0.538 120.905 120.400 -0.054 0.000 2.104 263 D HA -0.098 4.536 4.640 -0.010 0.000 0.194 263 D C 1.806 178.088 176.300 -0.030 0.000 0.994 263 D CA 1.621 55.583 54.000 -0.063 0.000 0.830 263 D CB -0.023 40.738 40.800 -0.065 0.000 0.959 263 D HN 0.712 nan 8.370 nan 0.000 0.452 264 E N 0.589 120.784 120.200 -0.008 0.000 2.047 264 E HA -0.125 4.219 4.350 -0.010 0.000 0.191 264 E C 2.264 178.921 176.600 0.094 0.000 0.987 264 E CA 1.460 57.886 56.400 0.044 0.000 0.799 264 E CB -0.149 29.567 29.700 0.028 0.000 0.752 264 E HN 0.230 nan 8.360 nan 0.000 0.449 265 S N 0.770 116.499 115.700 0.047 0.000 2.402 265 S HA -0.066 4.398 4.470 -0.010 0.000 0.229 265 S C 1.998 176.599 174.600 0.002 0.000 1.021 265 S CA 0.459 58.696 58.200 0.061 0.000 0.974 265 S CB -0.298 62.932 63.200 0.051 0.000 0.800 265 S HN 0.196 nan 8.310 nan 0.000 0.484 266 L N -0.029 121.152 121.223 -0.070 0.000 2.056 266 L HA 0.003 4.337 4.340 -0.010 0.000 0.207 266 L C 2.399 179.179 176.870 -0.150 0.000 1.078 266 L CA 1.713 56.442 54.840 -0.186 0.000 0.749 266 L CB -0.432 41.470 42.059 -0.263 0.000 0.901 266 L HN 0.392 nan 8.230 nan 0.000 0.433 267 F N 0.681 120.520 119.950 -0.186 0.000 2.134 267 F HA -0.273 4.249 4.527 -0.010 0.000 0.299 267 F C 2.613 178.327 175.800 -0.144 0.000 1.097 267 F CA 1.584 59.476 58.000 -0.180 0.000 1.264 267 F CB -0.290 38.614 39.000 -0.159 0.000 1.001 267 F HN 0.123 nan 8.300 nan 0.000 0.479 268 Q N 0.271 119.909 119.800 -0.269 0.000 2.079 268 Q HA -0.120 4.215 4.340 -0.010 0.000 0.200 268 Q C 2.601 178.497 176.000 -0.172 0.000 0.974 268 Q CA 1.698 57.313 55.803 -0.312 0.000 0.840 268 Q CB -1.034 27.640 28.738 -0.106 0.000 0.898 268 Q HN 0.417 nan 8.270 nan 0.000 0.430 269 V N 1.083 120.966 119.914 -0.051 0.000 2.407 269 V HA -0.250 3.864 4.120 -0.010 0.000 0.248 269 V C 2.264 178.170 176.094 -0.314 0.000 1.055 269 V CA 1.682 63.892 62.300 -0.150 0.000 1.049 269 V CB -0.470 31.179 31.823 -0.290 0.000 0.662 269 V HN 0.290 nan 8.190 nan 0.000 0.455 270 M N -0.173 119.221 119.600 -0.343 0.000 2.296 270 M HA -0.091 4.383 4.480 -0.010 0.000 0.265 270 M C 1.937 177.975 176.300 -0.438 0.000 1.064 270 M CA 1.650 56.754 55.300 -0.326 0.000 1.109 270 M CB -0.599 31.826 32.600 -0.291 0.000 1.396 270 M HN 0.154 nan 8.290 nan 0.000 0.430 271 K N -0.543 119.477 120.400 -0.634 0.000 2.097 271 K HA -0.162 4.152 4.320 -0.010 0.000 0.206 271 K C 1.850 177.890 176.600 -0.933 0.000 1.049 271 K CA 1.414 57.298 56.287 -0.672 0.000 0.933 271 K CB -0.580 31.553 32.500 -0.612 0.000 0.717 271 K HN 0.313 nan 8.250 nan 0.000 0.442 272 L N 1.483 121.980 121.223 -1.211 0.000 2.027 272 L HA -0.111 4.223 4.340 -0.010 0.000 0.206 272 L C 1.881 178.452 176.870 -0.498 0.000 1.074 272 L CA 1.489 55.604 54.840 -1.208 0.000 0.745 272 L CB -0.426 41.105 42.059 -0.880 0.000 0.898 272 L HN 0.092 nan 8.230 nan 0.000 0.433 273 L N -0.191 120.823 121.223 -0.347 0.000 2.131 273 L HA -0.190 4.144 4.340 -0.010 0.000 0.210 273 L C 2.110 178.943 176.870 -0.062 0.000 1.092 273 L CA 0.979 55.743 54.840 -0.127 0.000 0.759 273 L CB -0.859 41.151 42.059 -0.082 0.000 0.903 273 L HN 0.355 nan 8.230 nan 0.000 0.435 274 N N -0.353 118.271 118.700 -0.126 0.000 2.381 274 N HA -0.144 4.590 4.740 -0.010 0.000 0.182 274 N C 1.676 177.178 175.510 -0.013 0.000 1.025 274 N CA 0.819 53.836 53.050 -0.055 0.000 0.888 274 N CB -0.063 38.373 38.487 -0.085 0.000 0.965 274 N HN 0.367 nan 8.380 nan 0.000 0.438 275 Q N 0.052 119.833 119.800 -0.031 0.000 2.360 275 Q HA 0.213 4.547 4.340 -0.010 0.000 0.202 275 Q C 0.223 176.291 176.000 0.113 0.000 0.915 275 Q CA 0.030 55.869 55.803 0.061 0.000 0.943 275 Q CB 0.568 29.375 28.738 0.114 0.000 1.064 275 Q HN 0.406 nan 8.270 nan 0.000 0.511 276 I N 2.237 122.876 120.570 0.114 0.000 2.256 276 I HA -0.024 4.140 4.170 -0.010 0.000 0.294 276 I C 1.551 177.735 176.117 0.113 0.000 1.127 276 I CA -0.161 61.232 61.300 0.154 0.000 1.247 276 I CB 0.585 38.708 38.000 0.205 0.000 1.460 276 I HN 0.050 nan 8.210 nan 0.000 0.511 277 S N 4.180 119.938 115.700 0.097 0.000 2.378 277 S HA -0.219 4.245 4.470 -0.010 0.000 0.229 277 S C 1.684 176.328 174.600 0.075 0.000 1.052 277 S CA 1.525 59.773 58.200 0.078 0.000 1.084 277 S CB -0.604 62.636 63.200 0.068 0.000 0.950 277 S HN 0.705 nan 8.310 nan 0.000 0.440 278 G N 0.927 109.770 108.800 0.072 0.000 3.591 278 G HA2 0.466 4.421 3.960 -0.010 0.000 0.282 278 G HA3 0.466 4.421 3.960 -0.010 0.000 0.282 278 G C -0.117 174.829 174.900 0.076 0.000 1.238 278 G CA -0.538 44.601 45.100 0.065 0.000 0.993 278 G HN 0.487 nan 8.290 nan 0.000 0.542 279 L N 0.902 122.183 121.223 0.097 0.000 2.500 279 L HA 0.285 4.619 4.340 -0.010 0.000 0.272 279 L C 1.028 177.964 176.870 0.111 0.000 1.149 279 L CA 0.254 55.164 54.840 0.116 0.000 0.897 279 L CB 0.510 42.656 42.059 0.145 0.000 1.178 279 L HN 0.140 nan 8.230 nan 0.000 0.473 280 L N 3.269 124.557 121.223 0.108 0.000 2.425 280 L HA 0.310 4.644 4.340 -0.010 0.000 0.215 280 L C 0.350 177.306 176.870 0.143 0.000 1.065 280 L CA 0.144 55.049 54.840 0.107 0.000 0.842 280 L CB 0.033 42.144 42.059 0.086 0.000 1.033 280 L HN 0.597 nan 8.230 nan 0.000 0.474 281 E N 0.814 121.124 120.200 0.184 0.000 2.248 281 E HA 0.520 4.864 4.350 -0.010 0.000 0.267 281 E C -1.260 175.517 176.600 0.295 0.000 0.877 281 E CA -0.345 56.233 56.400 0.296 0.000 0.759 281 E CB 3.162 33.089 29.700 0.379 0.000 1.182 281 E HN -0.025 nan 8.360 nan 0.000 0.418 282 L N 2.493 123.934 121.223 0.364 0.000 2.372 282 L HA 0.375 4.709 4.340 -0.010 0.000 0.274 282 L C -1.033 176.072 176.870 0.392 0.000 0.988 282 L CA -0.405 54.604 54.840 0.283 0.000 0.833 282 L CB 1.585 43.777 42.059 0.220 0.000 1.236 282 L HN 0.616 nan 8.230 nan 0.000 0.410 283 E N 3.729 124.035 120.200 0.177 0.000 2.073 283 E HA 0.221 4.565 4.350 -0.010 0.000 0.269 283 E C -0.819 175.820 176.600 0.065 0.000 0.917 283 E CA -0.343 56.123 56.400 0.110 0.000 0.757 283 E CB 0.873 30.373 29.700 -0.333 0.000 1.111 283 E HN 0.479 nan 8.360 nan 0.000 0.410 284 F N 1.820 121.904 119.950 0.222 0.000 2.735 284 F HA 0.111 4.608 4.527 -0.049 0.000 0.304 284 F C 0.680 176.535 175.800 0.092 0.000 1.119 284 F CA -0.354 57.742 58.000 0.161 0.000 1.280 284 F CB 0.459 39.548 39.000 0.147 0.000 0.994 284 F HN 0.200 nan 8.300 nan 0.000 0.520 285 S N 0.264 116.063 115.700 0.165 0.000 2.593 285 S HA 0.356 4.820 4.470 -0.010 0.000 0.269 285 S C 0.673 175.284 174.600 0.020 0.000 1.334 285 S CA -0.627 57.552 58.200 -0.035 0.000 1.015 285 S CB 0.579 63.503 63.200 -0.460 0.000 0.912 285 S HN 0.453 nan 8.310 nan 0.000 0.541 286 R N 0.908 121.417 120.500 0.015 0.000 3.267 286 R HA -0.124 4.210 4.340 -0.010 0.000 0.254 286 R C -0.769 175.549 176.300 0.029 0.000 0.993 286 R CA 0.595 56.712 56.100 0.029 0.000 0.670 286 R CB -2.543 27.783 30.300 0.042 0.000 1.125 286 R HN 0.740 nan 8.270 nan 0.000 0.434 287 N N 0.852 119.553 118.700 0.003 0.000 2.240 287 N HA 0.003 4.738 4.740 -0.010 0.000 0.240 287 N C -0.304 175.160 175.510 -0.077 0.000 1.277 287 N CA -0.230 52.824 53.050 0.008 0.000 0.873 287 N CB 0.746 39.290 38.487 0.095 0.000 1.222 287 N HN 0.222 nan 8.380 nan 0.000 0.507 288 Q N 0.388 120.114 119.800 -0.123 0.000 2.457 288 Q HA -0.171 4.163 4.340 -0.010 0.000 0.283 288 Q C -0.374 175.474 176.000 -0.253 0.000 1.234 288 Q CA 0.725 56.430 55.803 -0.163 0.000 0.877 288 Q CB -1.881 26.804 28.738 -0.089 0.000 1.250 288 Q HN 0.517 nan 8.270 nan 0.000 0.481 289 L N 0.109 121.079 121.223 -0.421 0.000 2.380 289 L HA 0.087 4.421 4.340 -0.010 0.000 0.273 289 L C 1.581 178.004 176.870 -0.745 0.000 1.138 289 L CA 0.296 54.792 54.840 -0.573 0.000 0.832 289 L CB 0.551 42.158 42.059 -0.753 0.000 1.124 289 L HN 0.056 nan 8.230 nan 0.000 0.454 290 K N 0.861 121.043 120.400 -0.364 0.000 2.391 290 K HA 0.170 4.484 4.320 -0.010 0.000 0.197 290 K C 0.108 176.809 176.600 0.167 0.000 1.087 290 K CA 0.114 56.316 56.287 -0.141 0.000 1.012 290 K CB 0.876 33.338 32.500 -0.063 0.000 0.925 290 K HN 0.737 nan 8.250 nan 0.000 0.547 291 S N -0.441 115.374 115.700 0.192 0.000 2.661 291 S HA 0.589 5.053 4.470 -0.010 0.000 0.268 291 S C -1.101 173.647 174.600 0.247 0.000 1.162 291 S CA -0.854 57.537 58.200 0.318 0.000 0.817 291 S CB 1.541 64.820 63.200 0.132 0.000 1.141 291 S HN -0.016 nan 8.310 nan 0.000 0.477 292 V N -2.817 117.169 119.914 0.121 0.000 3.049 292 V HA 0.850 4.964 4.120 -0.010 0.000 0.309 292 V C -3.366 172.649 176.094 -0.131 0.000 1.148 292 V CA -2.438 59.830 62.300 -0.053 0.000 0.990 292 V CB 0.915 32.652 31.823 -0.143 0.000 1.039 292 V HN 0.787 nan 8.190 nan 0.000 0.430 293 P HA 0.305 nan 4.420 nan 0.000 0.271 293 P C -0.892 176.154 177.300 -0.423 0.000 1.218 293 P CA 0.073 63.021 63.100 -0.253 0.000 0.780 293 P CB 0.275 31.843 31.700 -0.221 0.000 0.901 294 D N 1.083 121.222 120.400 -0.435 0.000 2.488 294 D HA 0.247 4.881 4.640 -0.010 0.000 0.238 294 D C 1.555 177.279 176.300 -0.961 0.000 1.138 294 D CA 1.646 55.194 54.000 -0.753 0.000 0.873 294 D CB -0.097 40.462 40.800 -0.402 0.000 1.183 294 D HN 0.644 nan 8.370 nan 0.000 0.458 295 G N 2.111 109.842 108.800 -1.781 0.000 2.166 295 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.260 295 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.260 295 G C 1.176 175.763 174.900 -0.522 0.000 0.986 295 G CA 0.436 45.021 45.100 -0.859 0.000 0.683 295 G HN 0.539 nan 8.290 nan 0.000 0.527 296 I N -0.479 119.671 120.570 -0.701 0.000 2.335 296 I HA 0.032 4.196 4.170 -0.010 0.000 0.251 296 I C 1.963 177.747 176.117 -0.556 0.000 1.129 296 I CA 1.595 62.526 61.300 -0.615 0.000 1.402 296 I CB -0.206 37.276 38.000 -0.864 0.000 1.069 296 I HN 0.336 nan 8.210 nan 0.000 0.424 297 F N -0.680 119.129 119.950 -0.235 0.000 2.695 297 F HA 0.128 4.647 4.527 -0.013 0.000 0.303 297 F C 1.559 177.328 175.800 -0.051 0.000 1.091 297 F CA -0.432 57.387 58.000 -0.301 0.000 1.300 297 F CB -0.120 38.316 39.000 -0.941 0.000 1.071 297 F HN -0.021 nan 8.300 nan 0.000 0.578 298 D N 0.704 121.198 120.400 0.156 0.000 2.350 298 D HA -0.065 4.569 4.640 -0.010 0.000 0.216 298 D C 1.539 177.938 176.300 0.166 0.000 0.968 298 D CA 0.896 55.030 54.000 0.222 0.000 0.894 298 D CB -0.121 40.780 40.800 0.169 0.000 0.909 298 D HN 0.328 nan 8.370 nan 0.000 0.520 299 R N -0.207 120.364 120.500 0.118 0.000 2.509 299 R HA 0.288 4.622 4.340 -0.010 0.000 0.300 299 R C 0.170 176.530 176.300 0.100 0.000 0.985 299 R CA -0.139 56.017 56.100 0.092 0.000 1.092 299 R CB 0.632 30.961 30.300 0.048 0.000 1.237 299 R HN 0.029 nan 8.270 nan 0.000 0.546 300 L N 2.070 123.378 121.223 0.143 0.000 2.449 300 L HA 0.151 4.485 4.340 -0.010 0.000 0.255 300 L C 1.262 178.219 176.870 0.145 0.000 1.167 300 L CA -0.251 54.674 54.840 0.142 0.000 1.090 300 L CB 0.784 42.949 42.059 0.175 0.000 1.385 300 L HN 0.161 nan 8.230 nan 0.000 0.411 301 T N -4.434 110.188 114.554 0.114 0.000 3.155 301 T HA -0.061 4.284 4.350 -0.010 0.000 0.264 301 T C 1.253 176.006 174.700 0.088 0.000 1.160 301 T CA 0.802 62.962 62.100 0.101 0.000 1.075 301 T CB 0.043 68.959 68.868 0.080 0.000 0.921 301 T HN 0.401 nan 8.240 nan 0.000 0.533 302 S N -0.138 115.618 115.700 0.092 0.000 2.666 302 S HA 0.370 4.835 4.470 -0.010 0.000 0.239 302 S C 0.155 174.806 174.600 0.085 0.000 1.031 302 S CA -0.690 57.557 58.200 0.078 0.000 1.015 302 S CB 0.100 63.344 63.200 0.073 0.000 0.981 302 S HN 0.421 nan 8.310 nan 0.000 0.547 303 L N 2.817 124.105 121.223 0.108 0.000 2.578 303 L HA 0.043 4.377 4.340 -0.010 0.000 0.279 303 L C 0.881 177.798 176.870 0.078 0.000 1.227 303 L CA 1.337 56.246 54.840 0.115 0.000 0.900 303 L CB 0.410 42.566 42.059 0.162 0.000 1.144 303 L HN 0.186 nan 8.230 nan 0.000 0.496 304 Q N 2.998 122.834 119.800 0.060 0.000 2.342 304 Q HA 0.261 4.595 4.340 -0.010 0.000 0.261 304 Q C -0.398 175.584 176.000 -0.030 0.000 0.841 304 Q CA 0.092 55.904 55.803 0.015 0.000 0.969 304 Q CB 0.979 29.730 28.738 0.022 0.000 1.136 304 Q HN 0.567 nan 8.270 nan 0.000 0.528 305 K N 0.778 121.169 120.400 -0.016 0.000 2.501 305 K HA 0.602 4.917 4.320 -0.010 0.000 0.252 305 K C -1.615 174.918 176.600 -0.112 0.000 0.934 305 K CA -0.397 55.790 56.287 -0.167 0.000 0.797 305 K CB 3.044 35.397 32.500 -0.245 0.000 1.270 305 K HN -0.059 nan 8.250 nan 0.000 0.431 306 I N 1.406 121.819 120.570 -0.262 0.000 2.656 306 I HA 0.458 4.622 4.170 -0.010 0.000 0.292 306 I C -1.512 174.543 176.117 -0.104 0.000 1.144 306 I CA -0.560 60.724 61.300 -0.027 0.000 1.038 306 I CB 1.455 39.443 38.000 -0.020 0.000 1.244 306 I HN 0.638 nan 8.210 nan 0.000 0.420 307 W N 8.082 129.427 121.300 0.075 0.000 2.475 307 W HA 0.450 5.103 4.660 -0.012 0.000 0.317 307 W C -0.381 176.191 176.519 0.089 0.000 1.046 307 W CA -0.517 56.874 57.345 0.076 0.000 1.215 307 W CB 1.843 31.314 29.460 0.019 0.000 1.335 307 W HN 0.433 nan 8.180 nan 0.000 0.471 308 L N 2.560 123.965 121.223 0.304 0.000 3.259 308 L HA 0.017 4.351 4.340 -0.010 0.000 0.292 308 L C 0.679 177.827 176.870 0.464 0.000 1.219 308 L CA -0.344 54.736 54.840 0.400 0.000 1.035 308 L CB -0.104 42.178 42.059 0.373 0.000 1.424 308 L HN 0.442 nan 8.230 nan 0.000 0.603 309 H N -2.023 117.286 119.070 0.399 0.000 2.639 309 H HA 0.220 4.773 4.556 -0.005 0.000 0.373 309 H C 0.475 175.952 175.328 0.248 0.000 1.372 309 H CA 0.142 56.388 56.048 0.330 0.000 1.448 309 H CB -0.007 29.902 29.762 0.245 0.000 1.544 309 H HN 0.034 nan 8.280 nan 0.000 0.615 310 T N -0.037 114.755 114.554 0.396 0.000 3.970 310 T HA -0.237 4.107 4.350 -0.010 0.000 0.361 310 T C -0.857 173.871 174.700 0.046 0.000 0.758 310 T CA 1.118 63.354 62.100 0.225 0.000 1.940 310 T CB -2.445 66.594 68.868 0.286 0.000 1.821 310 T HN 0.934 nan 8.240 nan 0.000 0.818 311 N N 1.118 119.781 118.700 -0.061 0.000 2.260 311 N HA 0.432 5.166 4.740 -0.010 0.000 0.293 311 N C -2.818 172.417 175.510 -0.459 0.000 1.058 311 N CA -1.913 50.893 53.050 -0.406 0.000 0.824 311 N CB 2.262 40.223 38.487 -0.877 0.000 1.551 311 N HN -0.074 nan 8.380 nan 0.000 0.475 312 P HA 0.056 nan 4.420 nan 0.000 0.230 312 P C -0.946 176.253 177.300 -0.169 0.000 1.791 312 P CA -0.229 62.759 63.100 -0.186 0.000 1.020 312 P CB -0.514 31.116 31.700 -0.117 0.000 1.977 313 W N 1.483 122.804 121.300 0.036 0.000 2.295 313 W HA 0.026 4.678 4.660 -0.014 0.000 0.335 313 W C 1.075 177.609 176.519 0.025 0.000 1.351 313 W CA -0.149 57.215 57.345 0.031 0.000 1.273 313 W CB 0.328 29.814 29.460 0.043 0.000 1.214 313 W HN 0.253 nan 8.180 nan 0.000 0.563 314 D N 3.709 124.279 120.400 0.283 0.000 2.347 314 D HA 0.127 4.761 4.640 -0.010 0.000 0.235 314 D C -0.413 175.983 176.300 0.159 0.000 1.149 314 D CA -0.308 53.790 54.000 0.164 0.000 0.850 314 D CB 0.807 41.673 40.800 0.111 0.000 1.061 314 D HN 0.371 nan 8.370 nan 0.000 0.487 315 c N 3.283 121.957 118.600 0.125 0.000 2.353 315 c HA 0.209 4.773 4.570 -0.010 0.000 0.338 315 c C 0.778 174.903 174.090 0.058 0.000 1.343 315 c CA -0.499 55.883 56.329 0.087 0.000 1.760 315 c CB -1.872 40.683 42.510 0.076 0.000 2.111 315 c HN 0.441 nan 8.230 nan 0.000 0.576 316 S N -0.341 115.393 115.700 0.057 0.000 2.533 316 S HA -0.001 4.463 4.470 -0.010 0.000 0.282 316 S C 1.229 175.850 174.600 0.035 0.000 1.304 316 S CA -0.286 57.938 58.200 0.040 0.000 1.063 316 S CB 0.638 63.859 63.200 0.036 0.000 0.881 316 S HN 0.711 nan 8.310 nan 0.000 0.493 317 c N 4.021 122.636 118.600 0.026 0.000 2.435 317 c HA 0.029 4.593 4.570 -0.010 0.000 0.279 317 c C -0.899 173.204 174.090 0.022 0.000 1.321 317 c CA 0.265 56.608 56.329 0.022 0.000 1.752 317 c CB -1.473 41.047 42.510 0.017 0.000 1.959 317 c HN 0.715 nan 8.230 nan 0.000 0.500 318 P HA 0.073 nan 4.420 nan 0.000 0.271 318 P C 0.734 178.045 177.300 0.019 0.000 1.535 318 P CA 0.974 64.083 63.100 0.016 0.000 0.820 318 P CB 0.018 31.725 31.700 0.012 0.000 1.606 319 R N -1.413 119.103 120.500 0.027 0.000 2.707 319 R HA 0.187 4.521 4.340 -0.010 0.000 0.101 319 R C 1.075 177.404 176.300 0.047 0.000 0.851 319 R CA 0.127 56.246 56.100 0.032 0.000 2.367 319 R CB -1.100 29.219 30.300 0.031 0.000 1.548 319 R HN -0.069 nan 8.270 nan 0.000 0.505 320 I N 2.204 122.801 120.570 0.045 0.000 3.444 320 I HA 0.064 4.228 4.170 -0.010 0.000 0.287 320 I C 1.017 177.151 176.117 0.028 0.000 1.302 320 I CA 0.799 62.122 61.300 0.038 0.000 1.368 320 I CB -0.097 37.922 38.000 0.031 0.000 1.048 320 I HN 0.285 nan 8.210 nan 0.000 0.487 321 D N -0.050 120.377 120.400 0.044 0.000 2.092 321 D HA -0.339 4.295 4.640 -0.010 0.000 0.193 321 D C 2.082 178.419 176.300 0.061 0.000 0.994 321 D CA 1.822 55.849 54.000 0.044 0.000 0.828 321 D CB -0.254 40.578 40.800 0.053 0.000 0.963 321 D HN 0.464 nan 8.370 nan 0.000 0.450 322 Y N 0.414 120.713 120.300 -0.001 0.000 2.070 322 Y HA -0.196 4.348 4.550 -0.010 0.000 0.280 322 Y C 2.101 178.033 175.900 0.053 0.000 1.148 322 Y CA 1.702 59.812 58.100 0.017 0.000 1.125 322 Y CB -0.884 37.558 38.460 -0.030 0.000 0.975 322 Y HN 0.119 nan 8.280 nan 0.000 0.492 323 L N 0.428 121.564 121.223 -0.146 0.000 2.046 323 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 323 L C 2.696 179.468 176.870 -0.163 0.000 1.077 323 L CA 2.325 57.029 54.840 -0.225 0.000 0.747 323 L CB -1.263 40.683 42.059 -0.188 0.000 0.896 323 L HN 0.508 nan 8.230 nan 0.000 0.432 324 S N -0.809 114.820 115.700 -0.119 0.000 2.368 324 S HA -0.221 4.243 4.470 -0.010 0.000 0.225 324 S C 2.127 176.676 174.600 -0.085 0.000 1.030 324 S CA 1.135 59.279 58.200 -0.093 0.000 0.999 324 S CB -0.651 62.514 63.200 -0.059 0.000 0.844 324 S HN 0.510 nan 8.310 nan 0.000 0.459 325 R N -0.594 119.854 120.500 -0.086 0.000 2.092 325 R HA 0.007 4.341 4.340 -0.010 0.000 0.231 325 R C 2.124 178.361 176.300 -0.105 0.000 1.119 325 R CA 1.376 57.428 56.100 -0.081 0.000 0.970 325 R CB -0.404 29.869 30.300 -0.047 0.000 0.864 325 R HN 0.611 nan 8.270 nan 0.000 0.440 326 W N 1.391 122.482 121.300 -0.347 0.000 2.379 326 W HA -0.098 4.564 4.660 0.003 0.000 0.307 326 W C 1.622 178.017 176.519 -0.208 0.000 1.200 326 W CA 1.195 58.347 57.345 -0.321 0.000 1.297 326 W CB -0.223 28.918 29.460 -0.533 0.000 1.140 326 W HN -0.061 nan 8.180 nan 0.000 0.507 327 L N 0.795 122.050 121.223 0.053 0.000 2.131 327 L HA -0.254 4.080 4.340 -0.010 0.000 0.210 327 L C 2.516 179.270 176.870 -0.192 0.000 1.092 327 L CA 1.401 56.209 54.840 -0.054 0.000 0.759 327 L CB -0.951 41.102 42.059 -0.010 0.000 0.903 327 L HN 0.194 nan 8.230 nan 0.000 0.435 328 N N 0.766 119.364 118.700 -0.170 0.000 2.171 328 N HA -0.207 4.527 4.740 -0.010 0.000 0.184 328 N C 1.854 177.238 175.510 -0.210 0.000 1.021 328 N CA 1.308 54.263 53.050 -0.158 0.000 0.854 328 N CB 0.128 38.547 38.487 -0.113 0.000 0.994 328 N HN 0.271 nan 8.380 nan 0.000 0.426 329 K N 0.226 120.464 120.400 -0.270 0.000 2.148 329 K HA 0.028 4.342 4.320 -0.010 0.000 0.204 329 K C 0.411 176.774 176.600 -0.395 0.000 1.050 329 K CA 0.900 57.010 56.287 -0.296 0.000 0.942 329 K CB 0.095 32.415 32.500 -0.299 0.000 0.724 329 K HN 0.162 nan 8.250 nan 0.000 0.446 330 N N 0.994 119.332 118.700 -0.605 0.000 2.380 330 N HA -0.011 4.723 4.740 -0.010 0.000 0.255 330 N C 0.623 175.866 175.510 -0.445 0.000 1.158 330 N CA 0.234 52.885 53.050 -0.666 0.000 0.878 330 N CB 1.104 38.791 38.487 -1.333 0.000 1.138 330 N HN 0.224 nan 8.380 nan 0.000 0.509 331 S N -0.119 115.399 115.700 -0.303 0.000 2.440 331 S HA -0.221 4.243 4.470 -0.010 0.000 0.238 331 S C 1.682 176.174 174.600 -0.181 0.000 1.010 331 S CA 0.821 58.897 58.200 -0.207 0.000 0.972 331 S CB -0.080 63.028 63.200 -0.154 0.000 0.774 331 S HN 0.376 nan 8.310 nan 0.000 0.501 332 Q N 0.884 120.572 119.800 -0.186 0.000 2.369 332 Q HA 0.031 4.365 4.340 -0.010 0.000 0.206 332 Q C 1.631 177.533 176.000 -0.163 0.000 0.963 332 Q CA 0.853 56.565 55.803 -0.151 0.000 0.894 332 Q CB 0.014 28.673 28.738 -0.132 0.000 0.965 332 Q HN 0.648 nan 8.270 nan 0.000 0.475 333 K N 0.125 120.405 120.400 -0.200 0.000 2.308 333 K HA 0.032 4.346 4.320 -0.010 0.000 0.197 333 K C 0.257 176.717 176.600 -0.233 0.000 1.049 333 K CA -0.001 56.169 56.287 -0.195 0.000 0.991 333 K CB 0.348 32.744 32.500 -0.174 0.000 0.836 333 K HN 0.136 nan 8.250 nan 0.000 0.500 334 E N 2.220 122.296 120.200 -0.206 0.000 2.344 334 E HA -0.042 4.302 4.350 -0.010 0.000 0.270 334 E C -0.639 175.801 176.600 -0.267 0.000 1.021 334 E CA -0.137 56.143 56.400 -0.200 0.000 0.887 334 E CB 0.565 30.202 29.700 -0.105 0.000 0.997 334 E HN -0.054 nan 8.360 nan 0.000 0.429 335 Q N 2.834 122.371 119.800 -0.438 0.000 2.314 335 Q HA 0.418 4.752 4.340 -0.010 0.000 0.259 335 Q C 0.360 176.300 176.000 -0.101 0.000 0.951 335 Q CA 0.165 55.690 55.803 -0.463 0.000 0.909 335 Q CB 1.524 29.520 28.738 -1.237 0.000 1.236 335 Q HN 0.893 nan 8.270 nan 0.000 0.444 336 G N 2.243 111.038 108.800 -0.008 0.000 2.693 336 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.226 336 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.226 336 G C -0.841 174.104 174.900 0.075 0.000 1.354 336 G CA -0.482 44.648 45.100 0.051 0.000 0.873 336 G HN 0.555 nan 8.290 nan 0.000 0.562 337 S N -0.107 115.658 115.700 0.107 0.000 2.733 337 S HA 0.724 5.189 4.470 -0.010 0.000 0.294 337 S C 0.379 175.102 174.600 0.206 0.000 1.149 337 S CA 0.326 58.595 58.200 0.114 0.000 1.034 337 S CB 1.482 64.715 63.200 0.055 0.000 1.015 337 S HN 1.961 nan 8.310 nan 0.000 0.486 338 A N 4.050 126.995 122.820 0.209 0.000 2.488 338 A HA 0.493 4.807 4.320 -0.010 0.000 0.249 338 A C 0.111 177.829 177.584 0.223 0.000 1.083 338 A CA 0.087 52.305 52.037 0.302 0.000 0.768 338 A CB 0.142 19.205 19.000 0.105 0.000 1.017 338 A HN 0.721 nan 8.150 nan 0.000 0.496 339 K N 1.354 121.963 120.400 0.348 0.000 2.328 339 K HA 0.441 4.755 4.320 -0.010 0.000 0.246 339 K C -1.036 175.743 176.600 0.298 0.000 0.955 339 K CA -0.691 55.739 56.287 0.239 0.000 0.817 339 K CB 1.900 34.502 32.500 0.171 0.000 1.208 339 K HN 0.691 nan 8.250 nan 0.000 0.432 340 c N 2.357 121.071 118.600 0.191 0.000 2.648 340 c HA 0.067 4.631 4.570 -0.010 0.000 0.419 340 c C 0.999 175.180 174.090 0.151 0.000 1.352 340 c CA -0.603 55.837 56.329 0.184 0.000 1.816 340 c CB -0.653 41.925 42.510 0.113 0.000 2.598 340 c HN 0.818 nan 8.230 nan 0.000 0.598 341 S N 2.514 118.301 115.700 0.144 0.000 2.525 341 S HA 0.425 4.889 4.470 -0.010 0.000 0.285 341 S C 1.160 175.800 174.600 0.067 0.000 1.283 341 S CA 0.179 58.432 58.200 0.088 0.000 1.072 341 S CB 0.348 63.585 63.200 0.061 0.000 0.867 341 S HN 1.994 nan 8.310 nan 0.000 0.492 342 G N 2.525 111.357 108.800 0.055 0.000 2.284 342 G HA2 -0.354 3.600 3.960 -0.010 0.000 0.247 342 G HA3 -0.354 3.600 3.960 -0.010 0.000 0.247 342 G C 0.944 175.870 174.900 0.042 0.000 1.012 342 G CA 0.874 45.999 45.100 0.043 0.000 0.618 342 G HN 1.779 nan 8.290 nan 0.000 0.521 343 S N -1.049 114.682 115.700 0.051 0.000 2.564 343 S HA 0.453 4.917 4.470 -0.010 0.000 0.231 343 S C 2.322 176.949 174.600 0.046 0.000 1.067 343 S CA 1.556 59.783 58.200 0.044 0.000 0.908 343 S CB 0.590 63.816 63.200 0.044 0.000 0.809 343 S HN 2.358 nan 8.310 nan 0.000 0.491 344 G N 1.826 110.663 108.800 0.060 0.000 2.162 344 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.260 344 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.260 344 G C -0.107 174.827 174.900 0.056 0.000 0.976 344 G CA 0.349 45.486 45.100 0.061 0.000 0.655 344 G HN 0.589 nan 8.290 nan 0.000 0.533 345 K N 1.056 121.488 120.400 0.054 0.000 2.249 345 K HA 0.377 4.692 4.320 -0.010 0.000 0.280 345 K C -2.521 174.107 176.600 0.047 0.000 1.033 345 K CA -1.753 54.558 56.287 0.041 0.000 0.946 345 K CB 1.000 33.519 32.500 0.032 0.000 1.005 345 K HN 0.018 nan 8.250 nan 0.000 0.469 346 P HA -0.074 nan 4.420 nan 0.000 0.264 346 P C 0.808 178.107 177.300 -0.001 0.000 1.193 346 P CA -0.002 63.111 63.100 0.022 0.000 0.763 346 P CB 0.588 32.291 31.700 0.004 0.000 0.810 347 V N 4.958 124.858 119.914 -0.023 0.000 2.469 347 V HA -0.275 3.840 4.120 -0.010 0.000 0.251 347 V C 2.264 178.312 176.094 -0.077 0.000 1.064 347 V CA 2.105 64.359 62.300 -0.077 0.000 1.066 347 V CB -1.157 30.532 31.823 -0.225 0.000 0.667 347 V HN 0.651 nan 8.190 nan 0.000 0.461 348 R N 1.504 121.962 120.500 -0.071 0.000 2.285 348 R HA -0.081 4.253 4.340 -0.010 0.000 0.213 348 R C 1.895 178.162 176.300 -0.055 0.000 1.068 348 R CA 1.442 57.500 56.100 -0.070 0.000 1.004 348 R CB -0.667 29.588 30.300 -0.074 0.000 0.873 348 R HN 0.623 nan 8.270 nan 0.000 0.467 349 S N 0.186 115.863 115.700 -0.038 0.000 2.556 349 S HA 0.223 4.687 4.470 -0.010 0.000 0.216 349 S C 0.702 175.289 174.600 -0.021 0.000 0.970 349 S CA -0.617 57.566 58.200 -0.028 0.000 0.912 349 S CB 0.158 63.347 63.200 -0.018 0.000 0.790 349 S HN 0.082 nan 8.310 nan 0.000 0.504 350 I N 2.846 123.403 120.570 -0.023 0.000 2.452 350 I HA 0.316 4.480 4.170 -0.010 0.000 0.287 350 I C -0.476 175.632 176.117 -0.016 0.000 1.079 350 I CA -0.886 60.406 61.300 -0.013 0.000 1.387 350 I CB 0.168 38.162 38.000 -0.009 0.000 1.404 350 I HN 0.177 nan 8.210 nan 0.000 0.522 351 I N 6.720 127.285 120.570 -0.009 0.000 2.330 351 I HA 0.216 4.380 4.170 -0.010 0.000 0.286 351 I C 0.040 176.156 176.117 -0.002 0.000 1.025 351 I CA 0.064 61.359 61.300 -0.009 0.000 1.197 351 I CB 0.938 38.932 38.000 -0.009 0.000 1.358 351 I HN 0.485 nan 8.210 nan 0.000 0.467 352 c N 8.007 126.607 118.600 0.000 0.000 2.527 352 c HA 0.414 4.978 4.570 -0.010 0.000 0.396 352 c C -0.884 173.209 174.090 0.005 0.000 1.289 352 c CA -0.791 55.541 56.329 0.006 0.000 2.047 352 c CB -0.464 42.053 42.510 0.011 0.000 2.568 352 c HN 0.626 nan 8.230 nan 0.000 0.573 353 P HA 0.000 nan 4.420 nan 0.000 0.216 353 P CA 0.000 63.103 63.100 0.005 0.000 0.800 353 P CB 0.000 31.703 31.700 0.005 0.000 0.726