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 1fj1_1_E DATA FIRST_RESID 23 DATA SEQUENCE SLDEKNSVSV DLPGEMKVLV SKEKNKDGKY DLIATVDKLE LKGTSDKNNG DATA SEQUENCE SGVLEGVKAD KCKVKLTISD DLGQTTLEVF KEDGKTLVSK KVTSKDKSST DATA SEQUENCE EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL KGYVLEGTLT DATA SEQUENCE AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK TAAWNSGTST DATA SEQUENCE LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI TKLDEIKNAL DATA SEQUENCE K 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.608 174.600 0.013 0.000 1.055 23 S CA 0.000 58.209 58.200 0.014 0.000 1.107 23 S CB 0.000 63.207 63.200 0.012 0.000 0.593 24 L N 1.389 122.620 121.223 0.014 0.000 2.433 24 L HA 0.633 4.974 4.340 0.001 0.000 0.200 24 L C -0.067 176.808 176.870 0.009 0.000 1.059 24 L CA 1.293 56.140 54.840 0.011 0.000 0.835 24 L CB 0.438 42.505 42.059 0.013 0.000 1.076 24 L HN 0.573 nan 8.230 nan 0.000 0.481 25 D N -2.533 117.873 120.400 0.011 0.000 2.623 25 D HA 0.154 4.794 4.640 0.001 0.000 0.241 25 D C 0.387 176.693 176.300 0.010 0.000 1.241 25 D CA -0.249 53.756 54.000 0.008 0.000 0.788 25 D CB 1.215 42.019 40.800 0.006 0.000 1.413 25 D HN -0.118 nan 8.370 nan 0.000 0.429 26 E N 1.240 121.445 120.200 0.008 0.000 2.028 26 E HA -0.097 4.253 4.350 0.001 0.000 0.190 26 E C 1.161 177.767 176.600 0.009 0.000 0.984 26 E CA 1.285 57.691 56.400 0.008 0.000 0.800 26 E CB 0.111 29.815 29.700 0.006 0.000 0.758 26 E HN 0.329 nan 8.360 nan 0.000 0.448 27 K N 1.194 121.599 120.400 0.008 0.000 2.021 27 K HA -0.009 4.312 4.320 0.001 0.000 0.205 27 K C 1.329 177.936 176.600 0.011 0.000 1.047 27 K CA 0.552 56.844 56.287 0.008 0.000 0.943 27 K CB -0.219 32.284 32.500 0.005 0.000 0.725 27 K HN 0.116 nan 8.250 nan 0.000 0.439 28 N N 0.200 118.906 118.700 0.010 0.000 2.489 28 N HA 0.062 4.803 4.740 0.001 0.000 0.284 28 N C -0.982 174.539 175.510 0.019 0.000 1.158 28 N CA 0.010 53.068 53.050 0.012 0.000 0.965 28 N CB 1.548 40.037 38.487 0.003 0.000 1.195 28 N HN 0.021 nan 8.380 nan 0.000 0.506 29 S N -0.295 115.424 115.700 0.031 0.000 4.012 29 S HA -0.100 4.371 4.470 0.001 0.000 0.494 29 S C -0.234 174.389 174.600 0.038 0.000 0.810 29 S CA 0.069 58.293 58.200 0.041 0.000 1.309 29 S CB -1.864 61.354 63.200 0.030 0.000 0.822 29 S HN 0.565 nan 8.310 nan 0.000 0.644 30 V N 1.784 121.725 119.914 0.045 0.000 2.843 30 V HA 0.133 4.253 4.120 0.001 0.000 0.305 30 V C 1.055 177.166 176.094 0.027 0.000 1.120 30 V CA 0.662 62.982 62.300 0.034 0.000 1.254 30 V CB 1.408 33.253 31.823 0.036 0.000 0.901 30 V HN 0.793 nan 8.190 nan 0.000 0.503 31 S N 4.241 119.953 115.700 0.020 0.000 2.420 31 S HA 0.463 4.934 4.470 0.001 0.000 0.313 31 S C -0.660 173.947 174.600 0.012 0.000 1.079 31 S CA -0.499 57.711 58.200 0.016 0.000 1.104 31 S CB 1.068 64.276 63.200 0.013 0.000 0.969 31 S HN 0.671 nan 8.310 nan 0.000 0.471 32 V N 4.801 124.722 119.914 0.010 0.000 2.532 32 V HA 0.400 4.521 4.120 0.001 0.000 0.295 32 V C -0.120 175.978 176.094 0.006 0.000 1.041 32 V CA -0.910 61.394 62.300 0.006 0.000 0.926 32 V CB 1.721 33.545 31.823 0.001 0.000 0.992 32 V HN 0.951 nan 8.190 nan 0.000 0.457 33 D N 5.670 126.073 120.400 0.004 0.000 2.358 33 D HA 0.159 4.799 4.640 0.001 0.000 0.258 33 D C -0.488 175.815 176.300 0.004 0.000 1.223 33 D CA 0.070 54.072 54.000 0.005 0.000 0.886 33 D CB 0.645 41.447 40.800 0.004 0.000 1.120 33 D HN 0.431 nan 8.370 nan 0.000 0.482 34 L N 5.892 127.119 121.223 0.006 0.000 2.276 34 L HA 0.275 4.615 4.340 0.001 0.000 0.286 34 L C -2.012 174.862 176.870 0.007 0.000 1.061 34 L CA -1.919 52.925 54.840 0.006 0.000 0.807 34 L CB 1.582 43.647 42.059 0.009 0.000 1.177 34 L HN 0.200 nan 8.230 nan 0.000 0.429 35 P HA 0.131 nan 4.420 nan 0.000 0.266 35 P C 0.478 177.784 177.300 0.009 0.000 1.419 35 P CA 0.318 63.422 63.100 0.007 0.000 1.112 35 P CB 0.458 32.162 31.700 0.006 0.000 1.438 36 G N 1.727 110.533 108.800 0.010 0.000 4.251 36 G HA2 -0.074 3.886 3.960 0.001 0.000 0.221 36 G HA3 -0.074 3.886 3.960 0.001 0.000 0.221 36 G C -0.098 174.809 174.900 0.011 0.000 0.836 36 G CA -0.541 44.566 45.100 0.012 0.000 1.033 36 G HN 0.318 nan 8.290 nan 0.000 0.759 37 E N -0.610 119.595 120.200 0.009 0.000 2.442 37 E HA -0.168 4.182 4.350 0.001 0.000 0.256 37 E C 0.261 176.867 176.600 0.010 0.000 1.095 37 E CA 1.432 57.838 56.400 0.009 0.000 0.747 37 E CB -1.786 27.919 29.700 0.008 0.000 1.310 37 E HN 0.729 nan 8.360 nan 0.000 0.396 38 M N -0.407 119.200 119.600 0.011 0.000 2.622 38 M HA 0.483 4.964 4.480 0.001 0.000 0.276 38 M C -0.760 175.546 176.300 0.011 0.000 1.265 38 M CA -0.759 54.548 55.300 0.012 0.000 0.850 38 M CB 2.609 35.217 32.600 0.014 0.000 1.720 38 M HN -0.146 nan 8.290 nan 0.000 0.465 39 K N 1.057 121.464 120.400 0.011 0.000 2.541 39 K HA 0.618 4.939 4.320 0.001 0.000 0.250 39 K C -1.737 174.871 176.600 0.012 0.000 0.950 39 K CA -0.591 55.702 56.287 0.011 0.000 0.805 39 K CB 3.128 35.635 32.500 0.010 0.000 1.166 39 K HN 0.437 nan 8.250 nan 0.000 0.430 40 V N 5.072 124.993 119.914 0.012 0.000 2.435 40 V HA 0.430 4.551 4.120 0.001 0.000 0.290 40 V C -1.292 174.812 176.094 0.017 0.000 1.030 40 V CA -0.880 61.429 62.300 0.015 0.000 0.881 40 V CB 0.964 32.795 31.823 0.013 0.000 0.983 40 V HN 0.559 nan 8.190 nan 0.000 0.445 41 L N 7.579 128.814 121.223 0.021 0.000 2.255 41 L HA 0.449 4.789 4.340 0.001 0.000 0.289 41 L C 0.694 177.586 176.870 0.037 0.000 1.046 41 L CA 0.318 55.173 54.840 0.025 0.000 0.816 41 L CB 1.210 43.282 42.059 0.023 0.000 1.197 41 L HN 0.549 nan 8.230 nan 0.000 0.427 42 V N 1.142 121.083 119.914 0.045 0.000 4.245 42 V HA 0.189 4.309 4.120 0.001 0.000 0.242 42 V C 0.787 176.945 176.094 0.106 0.000 0.851 42 V CA -0.042 62.303 62.300 0.076 0.000 0.871 42 V CB 0.042 31.910 31.823 0.075 0.000 1.057 42 V HN 0.771 nan 8.190 nan 0.000 0.341 43 S N -2.510 113.295 115.700 0.175 0.000 2.588 43 S HA 0.529 5.000 4.470 0.001 0.000 0.275 43 S C -0.043 174.642 174.600 0.142 0.000 1.130 43 S CA -0.666 57.618 58.200 0.140 0.000 0.855 43 S CB 1.958 65.240 63.200 0.137 0.000 1.116 43 S HN 0.547 nan 8.310 nan 0.000 0.472 44 K N 1.713 122.142 120.400 0.048 0.000 2.143 44 K HA 0.319 4.640 4.320 0.001 0.000 0.209 44 K C 1.541 178.145 176.600 0.006 0.000 1.042 44 K CA 1.548 57.859 56.287 0.041 0.000 1.000 44 K CB -0.610 31.895 32.500 0.009 0.000 1.134 44 K HN 0.621 nan 8.250 nan 0.000 0.456 45 E N 0.097 120.254 120.200 -0.070 0.000 2.008 45 E HA 0.040 4.390 4.350 0.001 0.000 0.191 45 E C 0.423 176.803 176.600 -0.367 0.000 0.986 45 E CA 1.359 57.681 56.400 -0.130 0.000 0.807 45 E CB 0.139 29.781 29.700 -0.096 0.000 0.766 45 E HN 0.204 nan 8.360 nan 0.000 0.450 46 K N -1.811 118.368 120.400 -0.368 0.000 3.576 46 K HA 0.112 4.433 4.320 0.001 0.000 0.461 46 K C -1.610 174.828 176.600 -0.269 0.000 0.855 46 K CA -0.285 55.680 56.287 -0.537 0.000 0.746 46 K CB 0.231 32.435 32.500 -0.493 0.000 1.444 46 K HN 0.170 nan 8.250 nan 0.000 0.568 47 N N 0.524 119.099 118.700 -0.209 0.000 3.002 47 N HA 0.244 4.984 4.740 0.001 0.000 0.331 47 N C 0.070 175.533 175.510 -0.078 0.000 1.384 47 N CA -0.644 52.342 53.050 -0.107 0.000 0.780 47 N CB 1.316 39.763 38.487 -0.068 0.000 1.492 47 N HN 0.559 nan 8.380 nan 0.000 0.608 48 K N -0.738 119.632 120.400 -0.049 0.000 2.005 48 K HA -0.056 4.265 4.320 0.001 0.000 0.206 48 K C -0.408 176.174 176.600 -0.030 0.000 1.044 48 K CA 1.350 57.615 56.287 -0.036 0.000 0.942 48 K CB -0.183 32.301 32.500 -0.026 0.000 0.727 48 K HN 0.751 nan 8.250 nan 0.000 0.439 49 D N -0.429 119.958 120.400 -0.022 0.000 2.517 49 D HA 0.303 4.944 4.640 0.001 0.000 0.301 49 D C 0.360 176.655 176.300 -0.009 0.000 1.202 49 D CA -0.152 53.839 54.000 -0.015 0.000 0.910 49 D CB 1.047 41.841 40.800 -0.011 0.000 1.021 49 D HN 0.487 nan 8.370 nan 0.000 0.499 50 G N 1.433 110.227 108.800 -0.010 0.000 2.204 50 G HA2 -0.095 3.866 3.960 0.001 0.000 0.153 50 G HA3 -0.095 3.866 3.960 0.001 0.000 0.153 50 G C -1.119 173.790 174.900 0.016 0.000 1.295 50 G CA -0.862 44.241 45.100 0.005 0.000 1.257 50 G HN 0.314 nan 8.290 nan 0.000 0.495 51 K N -0.166 120.261 120.400 0.046 0.000 2.132 51 K HA 0.722 5.043 4.320 0.001 0.000 0.241 51 K C -0.138 176.541 176.600 0.132 0.000 1.000 51 K CA -0.619 55.736 56.287 0.113 0.000 0.911 51 K CB 0.143 32.719 32.500 0.127 0.000 1.093 51 K HN 0.448 nan 8.250 nan 0.000 0.460 52 Y N 1.270 121.569 120.300 -0.001 0.000 2.850 52 Y HA -0.140 4.410 4.550 0.000 0.000 0.352 52 Y C 0.661 176.560 175.900 -0.002 0.000 1.275 52 Y CA 0.732 58.832 58.100 -0.001 0.000 1.463 52 Y CB 0.028 38.488 38.460 -0.000 0.000 1.337 52 Y HN 0.661 nan 8.280 nan 0.000 0.671 53 D N -0.313 120.184 120.400 0.162 0.000 2.531 53 D HA 0.711 5.352 4.640 0.001 0.000 0.244 53 D C -1.422 174.932 176.300 0.089 0.000 1.090 53 D CA -0.799 53.254 54.000 0.088 0.000 0.989 53 D CB 1.557 42.380 40.800 0.038 0.000 1.433 53 D HN 0.344 nan 8.370 nan 0.000 0.492 54 L N -3.398 117.858 121.223 0.056 0.000 3.079 54 L HA 0.724 5.064 4.340 0.001 0.000 0.278 54 L C -1.303 175.585 176.870 0.029 0.000 1.026 54 L CA -0.911 53.956 54.840 0.046 0.000 0.963 54 L CB 0.788 42.876 42.059 0.049 0.000 1.526 54 L HN 0.580 nan 8.230 nan 0.000 0.397 55 I N -1.155 119.430 120.570 0.025 0.000 3.524 55 I HA 1.017 5.188 4.170 0.001 0.000 0.312 55 I C -0.801 175.326 176.117 0.018 0.000 1.203 55 I CA -0.836 60.475 61.300 0.019 0.000 0.974 55 I CB 2.033 40.043 38.000 0.016 0.000 1.352 55 I HN 1.073 nan 8.210 nan 0.000 0.475 56 A N 0.540 123.370 122.820 0.016 0.000 2.538 56 A HA 0.489 4.810 4.320 0.001 0.000 0.306 56 A C -1.021 176.572 177.584 0.015 0.000 0.999 56 A CA -0.515 51.532 52.037 0.015 0.000 0.829 56 A CB 0.497 19.506 19.000 0.016 0.000 1.143 56 A HN 0.526 nan 8.150 nan 0.000 0.378 57 T N 2.233 116.795 114.554 0.014 0.000 2.729 57 T HA 0.502 4.852 4.350 0.001 0.000 0.296 57 T C -0.037 174.672 174.700 0.015 0.000 0.928 57 T CA -0.080 62.028 62.100 0.013 0.000 1.045 57 T CB 0.592 69.467 68.868 0.012 0.000 0.902 57 T HN 0.827 nan 8.240 nan 0.000 0.500 58 V N 3.919 123.843 119.914 0.017 0.000 2.448 58 V HA 0.291 4.412 4.120 0.001 0.000 0.295 58 V C 0.381 176.486 176.094 0.019 0.000 1.025 58 V CA -0.846 61.465 62.300 0.019 0.000 0.859 58 V CB 1.443 33.280 31.823 0.024 0.000 0.988 58 V HN 0.963 nan 8.190 nan 0.000 0.431 59 D N 4.453 124.864 120.400 0.018 0.000 2.802 59 D HA -0.228 4.413 4.640 0.001 0.000 0.229 59 D C 0.654 176.964 176.300 0.016 0.000 1.203 59 D CA 1.003 55.014 54.000 0.017 0.000 0.712 59 D CB -0.678 40.135 40.800 0.021 0.000 0.973 59 D HN 0.914 nan 8.370 nan 0.000 0.407 60 K N -1.006 119.402 120.400 0.013 0.000 3.156 60 K HA -0.210 4.110 4.320 0.001 0.000 0.266 60 K C 0.225 176.832 176.600 0.012 0.000 0.966 60 K CA 0.852 57.146 56.287 0.012 0.000 0.719 60 K CB -0.969 31.537 32.500 0.011 0.000 1.333 60 K HN 0.387 nan 8.250 nan 0.000 0.468 61 L N -0.157 121.074 121.223 0.013 0.000 2.562 61 L HA 0.069 4.410 4.340 0.001 0.000 0.307 61 L C -0.218 176.660 176.870 0.014 0.000 1.292 61 L CA 0.060 54.908 54.840 0.013 0.000 0.654 61 L CB 0.484 42.552 42.059 0.015 0.000 0.997 61 L HN 0.278 nan 8.230 nan 0.000 0.521 62 E N 1.613 121.820 120.200 0.012 0.000 2.892 62 E HA 0.055 4.406 4.350 0.001 0.000 0.273 62 E C -1.225 175.382 176.600 0.012 0.000 0.921 62 E CA 0.785 57.193 56.400 0.012 0.000 0.968 62 E CB 0.425 30.131 29.700 0.011 0.000 0.941 62 E HN 0.555 nan 8.360 nan 0.000 0.492 63 L N 4.975 126.205 121.223 0.012 0.000 2.438 63 L HA 0.387 4.728 4.340 0.001 0.000 0.270 63 L C -0.252 176.624 176.870 0.010 0.000 0.972 63 L CA -0.989 53.857 54.840 0.010 0.000 0.831 63 L CB 1.812 43.878 42.059 0.012 0.000 1.273 63 L HN 0.571 nan 8.230 nan 0.000 0.405 64 K N 1.405 121.809 120.400 0.007 0.000 2.087 64 K HA 0.920 5.241 4.320 0.001 0.000 0.255 64 K C -0.185 176.418 176.600 0.005 0.000 0.988 64 K CA -0.628 55.664 56.287 0.008 0.000 0.915 64 K CB 2.185 34.689 32.500 0.007 0.000 1.043 64 K HN 0.615 nan 8.250 nan 0.000 0.457 65 G N 0.039 108.844 108.800 0.009 0.000 2.608 65 G HA2 0.482 4.443 3.960 0.001 0.000 0.291 65 G HA3 0.482 4.443 3.960 0.001 0.000 0.291 65 G C -1.491 173.418 174.900 0.015 0.000 1.425 65 G CA -0.865 44.239 45.100 0.007 0.000 0.787 65 G HN 0.734 nan 8.290 nan 0.000 0.484 66 T N -1.817 112.747 114.554 0.016 0.000 2.824 66 T HA 0.752 5.102 4.350 0.001 0.000 0.282 66 T C 0.549 175.269 174.700 0.033 0.000 0.993 66 T CA 0.184 62.302 62.100 0.029 0.000 0.967 66 T CB 1.578 70.461 68.868 0.026 0.000 0.960 66 T HN 1.254 nan 8.240 nan 0.000 0.441 67 S N 1.654 117.384 115.700 0.050 0.000 2.638 67 S HA 0.511 4.981 4.470 0.001 0.000 0.256 67 S C 0.431 175.068 174.600 0.061 0.000 1.089 67 S CA -0.230 57.995 58.200 0.041 0.000 1.020 67 S CB 1.025 64.240 63.200 0.025 0.000 1.252 67 S HN 0.821 nan 8.310 nan 0.000 0.542 68 D N -0.808 119.614 120.400 0.036 0.000 2.680 68 D HA 0.206 4.847 4.640 0.001 0.000 0.295 68 D C 0.132 176.411 176.300 -0.035 0.000 1.097 68 D CA 0.148 54.175 54.000 0.045 0.000 0.952 68 D CB 0.437 41.246 40.800 0.014 0.000 1.491 68 D HN 0.130 nan 8.370 nan 0.000 0.486 69 K N 0.985 121.292 120.400 -0.156 0.000 2.627 69 K HA 0.220 4.541 4.320 0.001 0.000 0.269 69 K C 0.662 176.857 176.600 -0.675 0.000 1.029 69 K CA -0.169 55.889 56.287 -0.381 0.000 1.026 69 K CB -0.053 32.312 32.500 -0.225 0.000 1.350 69 K HN 0.261 nan 8.250 nan 0.000 0.506 70 N N 0.281 118.586 118.700 -0.658 0.000 2.458 70 N HA 0.049 4.789 4.740 0.001 0.000 0.274 70 N C -0.435 174.968 175.510 -0.177 0.000 1.242 70 N CA -0.203 52.534 53.050 -0.522 0.000 0.904 70 N CB 0.092 38.262 38.487 -0.529 0.000 1.206 70 N HN 0.376 nan 8.380 nan 0.000 0.510 71 N N -0.353 118.272 118.700 -0.125 0.000 2.496 71 N HA 0.159 4.900 4.740 0.001 0.000 0.262 71 N C 0.947 176.438 175.510 -0.031 0.000 0.981 71 N CA 0.650 53.665 53.050 -0.058 0.000 0.903 71 N CB 0.414 38.867 38.487 -0.056 0.000 1.737 71 N HN 0.137 nan 8.380 nan 0.000 0.715 72 G N -0.750 108.029 108.800 -0.036 0.000 4.681 72 G HA2 -0.022 3.938 3.960 0.001 0.000 0.220 72 G HA3 -0.022 3.938 3.960 0.001 0.000 0.220 72 G C -0.140 174.751 174.900 -0.015 0.000 0.713 72 G CA 0.092 45.184 45.100 -0.014 0.000 1.021 72 G HN 0.133 nan 8.290 nan 0.000 0.751 73 S N 0.908 116.589 115.700 -0.032 0.000 2.988 73 S HA 0.416 4.887 4.470 0.001 0.000 0.237 73 S C 0.994 175.585 174.600 -0.015 0.000 0.989 73 S CA 0.656 58.840 58.200 -0.027 0.000 1.054 73 S CB 0.034 63.207 63.200 -0.044 0.000 0.818 73 S HN 1.019 nan 8.310 nan 0.000 0.526 74 G N 0.475 109.272 108.800 -0.005 0.000 2.642 74 G HA2 0.576 4.536 3.960 0.001 0.000 0.293 74 G HA3 0.576 4.536 3.960 0.001 0.000 0.293 74 G C -0.409 174.497 174.900 0.010 0.000 1.341 74 G CA -0.776 44.327 45.100 0.004 0.000 0.916 74 G HN 0.261 nan 8.290 nan 0.000 0.474 75 V N -1.031 118.889 119.914 0.010 0.000 3.003 75 V HA 0.677 4.798 4.120 0.001 0.000 0.305 75 V C -0.369 175.730 176.094 0.009 0.000 1.078 75 V CA -0.740 61.567 62.300 0.011 0.000 1.083 75 V CB 1.181 33.007 31.823 0.005 0.000 1.039 75 V HN 0.480 nan 8.190 nan 0.000 0.481 76 L N 2.801 124.030 121.223 0.011 0.000 2.415 76 L HA 0.569 4.909 4.340 0.001 0.000 0.268 76 L C 0.245 177.117 176.870 0.003 0.000 0.984 76 L CA -0.242 54.603 54.840 0.009 0.000 0.853 76 L CB 1.077 43.145 42.059 0.015 0.000 1.215 76 L HN 0.848 nan 8.230 nan 0.000 0.419 77 E N 1.617 121.811 120.200 -0.010 0.000 2.816 77 E HA 0.730 5.081 4.350 0.001 0.000 0.260 77 E C 0.544 177.137 176.600 -0.012 0.000 1.414 77 E CA -0.174 56.212 56.400 -0.024 0.000 1.074 77 E CB 1.413 31.090 29.700 -0.038 0.000 1.123 77 E HN 0.712 nan 8.360 nan 0.000 0.664 78 G N -1.551 107.238 108.800 -0.018 0.000 2.341 78 G HA2 0.296 4.257 3.960 0.001 0.000 0.293 78 G HA3 0.296 4.257 3.960 0.001 0.000 0.293 78 G C -1.714 173.183 174.900 -0.006 0.000 1.298 78 G CA -0.180 44.916 45.100 -0.006 0.000 0.868 78 G HN 0.433 nan 8.290 nan 0.000 0.540 79 V N -0.578 119.338 119.914 0.003 0.000 3.040 79 V HA 0.879 5.000 4.120 0.001 0.000 0.312 79 V C -0.449 175.654 176.094 0.014 0.000 1.115 79 V CA -0.811 61.493 62.300 0.006 0.000 0.998 79 V CB 2.041 33.865 31.823 0.001 0.000 1.042 79 V HN 1.091 nan 8.190 nan 0.000 0.433 80 K N 2.512 122.923 120.400 0.018 0.000 2.090 80 K HA 0.742 5.063 4.320 0.001 0.000 0.249 80 K C 0.697 177.306 176.600 0.016 0.000 0.995 80 K CA 0.475 56.775 56.287 0.021 0.000 0.914 80 K CB 1.485 34.001 32.500 0.027 0.000 1.057 80 K HN 0.751 nan 8.250 nan 0.000 0.462 81 A N 1.477 124.307 122.820 0.016 0.000 2.206 81 A HA 0.050 4.370 4.320 0.001 0.000 0.211 81 A C -0.324 177.267 177.584 0.013 0.000 1.158 81 A CA 0.983 53.028 52.037 0.013 0.000 0.761 81 A CB -0.140 18.867 19.000 0.013 0.000 0.801 81 A HN 0.634 nan 8.150 nan 0.000 0.473 82 D N -0.258 120.151 120.400 0.015 0.000 2.879 82 D HA 0.240 4.881 4.640 0.001 0.000 0.351 82 D C -0.549 175.760 176.300 0.015 0.000 1.239 82 D CA -0.203 53.805 54.000 0.014 0.000 0.771 82 D CB 0.045 40.854 40.800 0.015 0.000 1.176 82 D HN 0.235 nan 8.370 nan 0.000 0.496 83 K N -0.641 119.767 120.400 0.013 0.000 3.071 83 K HA -0.187 4.134 4.320 0.001 0.000 0.265 83 K C -0.186 176.424 176.600 0.017 0.000 1.060 83 K CA 0.483 56.777 56.287 0.013 0.000 0.767 83 K CB -1.937 30.570 32.500 0.011 0.000 1.241 83 K HN 0.347 nan 8.250 nan 0.000 0.486 84 C N -0.594 118.719 119.300 0.022 0.000 3.292 84 C HA 0.566 5.027 4.460 0.001 0.000 0.369 84 C C 0.335 175.346 174.990 0.034 0.000 2.360 84 C CA -0.870 58.167 59.018 0.032 0.000 1.526 84 C CB 1.681 29.445 27.740 0.039 0.000 2.784 84 C HN 0.325 nan 8.230 nan 0.000 0.490 85 K N -0.205 120.229 120.400 0.056 0.000 2.378 85 K HA 0.898 5.218 4.320 0.001 0.000 0.244 85 K C -1.873 174.778 176.600 0.084 0.000 1.039 85 K CA -0.459 55.860 56.287 0.053 0.000 0.863 85 K CB 2.031 34.553 32.500 0.037 0.000 1.326 85 K HN 0.378 nan 8.250 nan 0.000 0.460 86 V N 1.157 121.114 119.914 0.071 0.000 2.924 86 V HA 0.299 4.420 4.120 0.001 0.000 0.300 86 V C -1.413 174.724 176.094 0.072 0.000 1.227 86 V CA -0.890 61.465 62.300 0.090 0.000 0.954 86 V CB 2.070 33.927 31.823 0.057 0.000 1.055 86 V HN 0.718 nan 8.190 nan 0.000 0.429 87 K N 4.064 124.534 120.400 0.117 0.000 2.723 87 K HA 0.449 4.770 4.320 0.001 0.000 0.229 87 K C -1.248 175.405 176.600 0.090 0.000 1.022 87 K CA -0.707 55.629 56.287 0.082 0.000 1.045 87 K CB 1.283 33.829 32.500 0.077 0.000 1.227 87 K HN 0.584 nan 8.250 nan 0.000 0.516 88 L N 4.373 125.630 121.223 0.056 0.000 2.415 88 L HA 0.180 4.521 4.340 0.001 0.000 0.269 88 L C -0.500 176.395 176.870 0.043 0.000 1.244 88 L CA 0.615 55.485 54.840 0.049 0.000 1.113 88 L CB 0.065 42.145 42.059 0.036 0.000 1.352 88 L HN 0.455 nan 8.230 nan 0.000 0.433 89 T N 5.636 120.223 114.554 0.054 0.000 3.842 89 T HA 0.236 4.586 4.350 0.001 0.000 0.267 89 T C 0.760 175.481 174.700 0.034 0.000 1.173 89 T CA -0.114 62.012 62.100 0.044 0.000 1.142 89 T CB -1.050 67.853 68.868 0.059 0.000 1.191 89 T HN 0.354 nan 8.240 nan 0.000 0.895 90 I N 3.167 123.752 120.570 0.025 0.000 2.668 90 I HA -0.002 4.169 4.170 0.001 0.000 0.285 90 I C 1.367 177.492 176.117 0.014 0.000 1.168 90 I CA -0.319 60.992 61.300 0.018 0.000 1.424 90 I CB 0.341 38.349 38.000 0.013 0.000 1.377 90 I HN 0.535 nan 8.210 nan 0.000 0.560 91 S N 3.503 119.211 115.700 0.013 0.000 2.569 91 S HA -0.067 4.403 4.470 0.001 0.000 0.274 91 S C 0.741 175.342 174.600 0.002 0.000 1.353 91 S CA -0.574 57.631 58.200 0.009 0.000 1.023 91 S CB 0.932 64.138 63.200 0.010 0.000 0.876 91 S HN 0.673 nan 8.310 nan 0.000 0.540 92 D N 0.356 120.756 120.400 -0.001 0.000 2.371 92 D HA -0.039 4.602 4.640 0.001 0.000 0.221 92 D C 0.812 177.105 176.300 -0.012 0.000 0.986 92 D CA 0.941 54.936 54.000 -0.008 0.000 0.899 92 D CB -0.168 40.628 40.800 -0.007 0.000 0.902 92 D HN 0.768 nan 8.370 nan 0.000 0.530 93 D N -0.886 119.509 120.400 -0.007 0.000 2.398 93 D HA 0.001 4.642 4.640 0.001 0.000 0.210 93 D C 0.533 176.828 176.300 -0.008 0.000 1.094 93 D CA -0.321 53.673 54.000 -0.008 0.000 0.839 93 D CB -0.134 40.664 40.800 -0.004 0.000 0.963 93 D HN -0.063 nan 8.370 nan 0.000 0.506 94 L N 0.277 121.496 121.223 -0.007 0.000 3.472 94 L HA 0.017 4.358 4.340 0.001 0.000 0.485 94 L C 0.678 177.548 176.870 -0.001 0.000 1.312 94 L CA 0.795 55.632 54.840 -0.006 0.000 0.869 94 L CB -1.894 40.159 42.059 -0.010 0.000 1.687 94 L HN 0.502 nan 8.230 nan 0.000 0.853 95 G N 0.421 109.222 108.800 0.003 0.000 5.362 95 G HA2 0.422 4.382 3.960 0.001 0.000 0.208 95 G HA3 0.422 4.382 3.960 0.001 0.000 0.208 95 G C -0.147 174.758 174.900 0.008 0.000 1.166 95 G CA 0.254 45.357 45.100 0.005 0.000 0.659 95 G HN 0.346 nan 8.290 nan 0.000 0.249 96 Q N 1.177 120.983 119.800 0.011 0.000 4.079 96 Q HA 0.158 4.499 4.340 0.001 0.000 0.178 96 Q C -0.040 175.972 176.000 0.019 0.000 0.810 96 Q CA -0.222 55.590 55.803 0.015 0.000 0.819 96 Q CB 0.125 28.872 28.738 0.015 0.000 1.558 96 Q HN 0.461 nan 8.270 nan 0.000 0.423 97 T N -0.822 113.743 114.554 0.020 0.000 2.867 97 T HA 0.136 4.487 4.350 0.001 0.000 0.297 97 T C 0.328 175.046 174.700 0.031 0.000 0.989 97 T CA 0.336 62.451 62.100 0.024 0.000 1.159 97 T CB 0.929 69.811 68.868 0.023 0.000 0.928 97 T HN 0.283 nan 8.240 nan 0.000 0.538 98 T N 5.620 120.197 114.554 0.038 0.000 3.278 98 T HA 0.232 4.583 4.350 0.001 0.000 0.246 98 T C 0.594 175.329 174.700 0.059 0.000 1.281 98 T CA -0.610 61.519 62.100 0.047 0.000 1.281 98 T CB -0.463 68.436 68.868 0.050 0.000 1.064 98 T HN 0.743 nan 8.240 nan 0.000 0.628 99 L N 3.021 124.275 121.223 0.053 0.000 2.827 99 L HA 0.068 4.409 4.340 0.001 0.000 0.293 99 L C 0.469 177.381 176.870 0.070 0.000 1.156 99 L CA 0.409 55.285 54.840 0.059 0.000 1.145 99 L CB -0.115 41.973 42.059 0.047 0.000 1.474 99 L HN 0.402 nan 8.230 nan 0.000 0.442 100 E N 3.178 123.436 120.200 0.097 0.000 2.322 100 E HA 0.431 4.782 4.350 0.001 0.000 0.257 100 E C -0.749 175.923 176.600 0.119 0.000 1.155 100 E CA -0.787 55.669 56.400 0.094 0.000 0.936 100 E CB 2.084 31.899 29.700 0.191 0.000 1.130 100 E HN 0.334 nan 8.360 nan 0.000 0.465 101 V N 2.504 122.459 119.914 0.068 0.000 2.881 101 V HA 0.109 4.230 4.120 0.001 0.000 0.254 101 V C -1.019 175.107 176.094 0.054 0.000 0.880 101 V CA -0.424 61.938 62.300 0.105 0.000 0.926 101 V CB -0.245 31.614 31.823 0.059 0.000 1.033 101 V HN 0.490 nan 8.190 nan 0.000 0.501 102 F N 1.316 121.230 119.950 -0.060 0.000 2.527 102 F HA 0.248 4.776 4.527 0.001 0.000 0.316 102 F C 1.764 177.528 175.800 -0.061 0.000 1.258 102 F CA 0.271 58.218 58.000 -0.088 0.000 1.314 102 F CB 0.432 39.385 39.000 -0.078 0.000 1.200 102 F HN 0.305 nan 8.300 nan 0.000 0.577 103 K N 0.049 120.522 120.400 0.122 0.000 1.964 103 K HA -0.189 4.132 4.320 0.001 0.000 0.218 103 K C 0.748 177.391 176.600 0.071 0.000 1.043 103 K CA 2.442 58.766 56.287 0.061 0.000 0.966 103 K CB 0.061 32.582 32.500 0.036 0.000 0.739 103 K HN 0.761 nan 8.250 nan 0.000 0.443 104 E N -2.072 118.170 120.200 0.068 0.000 2.439 104 E HA -0.010 4.341 4.350 0.001 0.000 0.185 104 E C 0.474 177.088 176.600 0.022 0.000 0.959 104 E CA 0.606 57.030 56.400 0.040 0.000 1.481 104 E CB -0.162 29.553 29.700 0.026 0.000 2.277 104 E HN 0.520 nan 8.360 nan 0.000 0.950 105 D N 0.888 121.307 120.400 0.032 0.000 2.259 105 D HA 0.274 4.914 4.640 0.001 0.000 0.216 105 D C 1.412 177.696 176.300 -0.027 0.000 0.961 105 D CA 0.713 54.717 54.000 0.007 0.000 0.878 105 D CB 0.185 40.996 40.800 0.018 0.000 1.009 105 D HN 0.322 nan 8.370 nan 0.000 0.490 106 G N -0.078 108.729 108.800 0.012 0.000 2.245 106 G HA2 -0.175 3.786 3.960 0.001 0.000 0.130 106 G HA3 -0.175 3.786 3.960 0.001 0.000 0.130 106 G C 0.445 175.340 174.900 -0.009 0.000 1.040 106 G CA 0.152 45.135 45.100 -0.194 0.000 0.713 106 G HN 0.357 nan 8.290 nan 0.000 0.488 107 K N -1.410 119.202 120.400 0.353 0.000 2.929 107 K HA 0.091 4.411 4.320 0.001 0.000 0.188 107 K C 0.480 177.188 176.600 0.180 0.000 1.654 107 K CA 0.280 56.743 56.287 0.293 0.000 1.349 107 K CB 0.625 33.189 32.500 0.105 0.000 1.879 107 K HN 0.218 nan 8.250 nan 0.000 0.626 108 T N 3.071 117.689 114.554 0.107 0.000 2.856 108 T HA 0.416 4.767 4.350 0.001 0.000 0.292 108 T C -0.298 174.268 174.700 -0.223 0.000 0.980 108 T CA -0.199 61.863 62.100 -0.064 0.000 1.091 108 T CB 0.730 69.586 68.868 -0.020 0.000 0.936 108 T HN -0.094 nan 8.240 nan 0.000 0.503 109 L N 2.669 123.580 121.223 -0.519 0.000 2.331 109 L HA 0.658 4.999 4.340 0.001 0.000 0.268 109 L C 0.830 177.420 176.870 -0.467 0.000 1.015 109 L CA -0.468 53.890 54.840 -0.803 0.000 0.807 109 L CB 1.174 42.290 42.059 -1.572 0.000 1.293 109 L HN 0.444 nan 8.230 nan 0.000 0.451 110 V N -2.061 117.689 119.914 -0.274 0.000 3.443 110 V HA 0.293 4.414 4.120 0.001 0.000 0.277 110 V C -0.088 176.126 176.094 0.200 0.000 1.648 110 V CA 0.254 62.587 62.300 0.056 0.000 1.058 110 V CB 0.747 32.584 31.823 0.025 0.000 0.877 110 V HN 0.738 nan 8.190 nan 0.000 0.417 111 S N 0.538 116.329 115.700 0.152 0.000 2.565 111 S HA 0.706 5.176 4.470 0.001 0.000 0.269 111 S C -1.320 173.406 174.600 0.211 0.000 1.153 111 S CA -0.384 57.941 58.200 0.208 0.000 0.835 111 S CB 2.212 65.468 63.200 0.093 0.000 1.122 111 S HN 0.231 nan 8.310 nan 0.000 0.462 112 K N 2.288 122.819 120.400 0.218 0.000 3.395 112 K HA 0.130 4.451 4.320 0.001 0.000 0.175 112 K C -1.287 175.373 176.600 0.100 0.000 1.218 112 K CA -0.069 56.314 56.287 0.160 0.000 0.720 112 K CB 0.131 32.806 32.500 0.292 0.000 1.015 112 K HN 0.575 nan 8.250 nan 0.000 0.513 113 K N 2.389 122.831 120.400 0.070 0.000 2.171 113 K HA 0.154 4.475 4.320 0.001 0.000 0.274 113 K C -0.584 176.041 176.600 0.041 0.000 1.110 113 K CA -0.304 56.011 56.287 0.046 0.000 0.952 113 K CB 0.569 33.092 32.500 0.037 0.000 1.309 113 K HN 0.029 nan 8.250 nan 0.000 0.414 114 V N 5.259 125.196 119.914 0.039 0.000 2.338 114 V HA 0.058 4.178 4.120 0.001 0.000 0.255 114 V C 0.361 176.471 176.094 0.027 0.000 1.082 114 V CA -0.448 61.873 62.300 0.035 0.000 0.951 114 V CB 0.437 32.282 31.823 0.037 0.000 1.102 114 V HN 0.779 nan 8.190 nan 0.000 0.489 115 T N 3.014 117.583 114.554 0.025 0.000 2.771 115 T HA 0.512 4.863 4.350 0.001 0.000 0.290 115 T C 0.254 174.965 174.700 0.018 0.000 1.005 115 T CA -0.303 61.809 62.100 0.019 0.000 0.944 115 T CB 1.484 70.362 68.868 0.017 0.000 1.147 115 T HN 0.662 nan 8.240 nan 0.000 0.534 116 S N -1.615 114.094 115.700 0.014 0.000 2.625 116 S HA 0.364 4.835 4.470 0.001 0.000 0.271 116 S C 0.769 175.375 174.600 0.010 0.000 1.161 116 S CA -0.807 57.401 58.200 0.013 0.000 0.820 116 S CB 1.625 64.833 63.200 0.013 0.000 1.137 116 S HN 0.753 nan 8.310 nan 0.000 0.470 117 K N 1.103 121.508 120.400 0.009 0.000 1.978 117 K HA -0.146 4.175 4.320 0.001 0.000 0.214 117 K C 1.117 177.721 176.600 0.006 0.000 1.049 117 K CA 2.369 58.660 56.287 0.007 0.000 0.939 117 K CB -0.771 31.732 32.500 0.006 0.000 0.721 117 K HN 0.812 nan 8.250 nan 0.000 0.441 118 D N 0.452 120.855 120.400 0.006 0.000 2.407 118 D HA -0.166 4.475 4.640 0.001 0.000 0.234 118 D C 0.034 176.338 176.300 0.005 0.000 1.029 118 D CA 0.710 54.713 54.000 0.006 0.000 0.937 118 D CB 0.181 40.985 40.800 0.007 0.000 0.882 118 D HN 0.269 nan 8.370 nan 0.000 0.531 119 K N -1.180 119.224 120.400 0.006 0.000 3.582 119 K HA -0.161 4.160 4.320 0.001 0.000 0.257 119 K C 0.499 177.102 176.600 0.006 0.000 1.145 119 K CA 0.790 57.079 56.287 0.005 0.000 1.005 119 K CB -2.480 30.021 32.500 0.002 0.000 1.309 119 K HN 0.352 nan 8.250 nan 0.000 0.540 120 S N 1.815 117.520 115.700 0.008 0.000 2.550 120 S HA 0.233 4.703 4.470 0.001 0.000 0.285 120 S C 0.101 174.708 174.600 0.012 0.000 1.326 120 S CA 1.002 59.208 58.200 0.011 0.000 1.037 120 S CB 0.400 63.608 63.200 0.013 0.000 0.838 120 S HN 0.667 nan 8.310 nan 0.000 0.519 121 S N 1.637 117.345 115.700 0.013 0.000 2.582 121 S HA 0.414 4.885 4.470 0.001 0.000 0.296 121 S C -0.806 173.804 174.600 0.017 0.000 1.118 121 S CA -0.395 57.814 58.200 0.014 0.000 0.947 121 S CB 1.049 64.256 63.200 0.010 0.000 1.131 121 S HN 1.010 nan 8.310 nan 0.000 0.453 122 T N 1.622 116.188 114.554 0.020 0.000 3.068 122 T HA 0.378 4.729 4.350 0.001 0.000 0.364 122 T C -0.748 173.962 174.700 0.016 0.000 1.161 122 T CA -0.281 61.831 62.100 0.021 0.000 1.155 122 T CB 0.672 69.555 68.868 0.024 0.000 1.060 122 T HN 0.717 nan 8.240 nan 0.000 0.513 123 E N 3.897 124.102 120.200 0.010 0.000 2.283 123 E HA 0.324 4.675 4.350 0.001 0.000 0.278 123 E C -0.554 176.029 176.600 -0.028 0.000 1.027 123 E CA -0.100 56.303 56.400 0.005 0.000 0.843 123 E CB 0.949 30.653 29.700 0.006 0.000 1.062 123 E HN 0.781 nan 8.360 nan 0.000 0.401 124 E N 3.050 123.221 120.200 -0.049 0.000 2.336 124 E HA 0.494 4.845 4.350 0.001 0.000 0.267 124 E C -0.834 175.630 176.600 -0.227 0.000 0.906 124 E CA -0.955 55.322 56.400 -0.206 0.000 0.781 124 E CB 2.136 31.614 29.700 -0.369 0.000 1.261 124 E HN 0.294 nan 8.360 nan 0.000 0.436 125 K N 1.387 121.548 120.400 -0.398 0.000 2.427 125 K HA 0.502 4.823 4.320 0.001 0.000 0.252 125 K C -1.255 175.093 176.600 -0.421 0.000 0.931 125 K CA -0.628 55.535 56.287 -0.207 0.000 0.793 125 K CB 1.448 33.902 32.500 -0.077 0.000 1.211 125 K HN 0.252 nan 8.250 nan 0.000 0.426 126 F N 0.693 120.621 119.950 -0.037 0.000 2.572 126 F HA 0.355 4.882 4.527 0.001 0.000 0.342 126 F C 0.850 176.634 175.800 -0.026 0.000 1.064 126 F CA -0.986 56.992 58.000 -0.038 0.000 1.008 126 F CB 0.644 39.608 39.000 -0.060 0.000 1.303 126 F HN 0.577 nan 8.300 nan 0.000 0.492 127 N N -0.698 118.111 118.700 0.182 0.000 2.566 127 N HA 0.152 4.892 4.740 0.001 0.000 0.299 127 N C 0.050 175.610 175.510 0.083 0.000 1.277 127 N CA -0.541 52.566 53.050 0.094 0.000 0.965 127 N CB 0.107 38.629 38.487 0.059 0.000 1.142 127 N HN 0.406 nan 8.380 nan 0.000 0.596 128 E N -1.058 119.172 120.200 0.050 0.000 2.495 128 E HA -0.121 4.229 4.350 0.001 0.000 0.204 128 E C -0.230 176.387 176.600 0.029 0.000 1.163 128 E CA 0.577 56.998 56.400 0.035 0.000 0.922 128 E CB -0.621 29.095 29.700 0.026 0.000 0.918 128 E HN 0.790 nan 8.360 nan 0.000 0.537 129 K N -3.189 117.233 120.400 0.037 0.000 2.722 129 K HA 0.270 4.590 4.320 0.001 0.000 0.174 129 K C 0.843 177.456 176.600 0.021 0.000 1.173 129 K CA 0.243 56.544 56.287 0.024 0.000 1.143 129 K CB 0.122 32.636 32.500 0.024 0.000 0.850 129 K HN -0.014 nan 8.250 nan 0.000 0.477 130 G N 0.680 109.492 108.800 0.019 0.000 2.184 130 G HA2 -0.324 3.637 3.960 0.001 0.000 0.264 130 G HA3 -0.324 3.637 3.960 0.001 0.000 0.264 130 G C -0.405 174.589 174.900 0.157 0.000 0.975 130 G CA 0.512 45.591 45.100 -0.034 0.000 0.642 130 G HN 0.459 nan 8.290 nan 0.000 0.536 131 E N 0.244 120.550 120.200 0.177 0.000 2.259 131 E HA 0.416 4.767 4.350 0.001 0.000 0.281 131 E C 0.587 177.315 176.600 0.213 0.000 1.037 131 E CA -0.440 56.065 56.400 0.174 0.000 0.854 131 E CB 2.169 31.916 29.700 0.078 0.000 1.051 131 E HN 0.221 nan 8.360 nan 0.000 0.409 132 V N 3.535 123.521 119.914 0.120 0.000 2.617 132 V HA -0.095 4.026 4.120 0.001 0.000 0.304 132 V C 0.941 176.927 176.094 -0.180 0.000 1.040 132 V CA 1.316 63.457 62.300 -0.265 0.000 1.149 132 V CB 1.360 32.991 31.823 -0.320 0.000 0.914 132 V HN 0.824 nan 8.190 nan 0.000 0.487 133 S N 4.422 119.983 115.700 -0.232 0.000 2.591 133 S HA 0.315 4.785 4.470 0.001 0.000 0.235 133 S C 0.567 175.099 174.600 -0.114 0.000 1.074 133 S CA 0.198 58.328 58.200 -0.117 0.000 0.925 133 S CB 0.142 63.302 63.200 -0.066 0.000 0.818 133 S HN 0.876 nan 8.310 nan 0.000 0.535 134 E N 0.176 120.278 120.200 -0.164 0.000 2.392 134 E HA 0.580 4.931 4.350 0.001 0.000 0.269 134 E C -1.477 175.048 176.600 -0.126 0.000 0.924 134 E CA -0.804 55.538 56.400 -0.097 0.000 0.784 134 E CB 2.304 31.965 29.700 -0.064 0.000 1.292 134 E HN 0.133 nan 8.360 nan 0.000 0.447 135 K N 1.283 121.672 120.400 -0.018 0.000 2.562 135 K HA 0.509 4.830 4.320 0.001 0.000 0.267 135 K C -1.901 174.745 176.600 0.076 0.000 0.938 135 K CA -0.467 55.827 56.287 0.011 0.000 0.840 135 K CB 1.482 34.004 32.500 0.036 0.000 1.390 135 K HN 0.483 nan 8.250 nan 0.000 0.428 136 I N 5.486 126.081 120.570 0.042 0.000 2.540 136 I HA 0.291 4.461 4.170 0.001 0.000 0.280 136 I C -0.747 175.386 176.117 0.027 0.000 1.083 136 I CA -0.586 60.727 61.300 0.021 0.000 1.080 136 I CB 1.507 39.502 38.000 -0.010 0.000 1.205 136 I HN 0.468 nan 8.210 nan 0.000 0.459 137 I N 5.135 125.731 120.570 0.044 0.000 2.342 137 I HA 0.289 4.459 4.170 0.001 0.000 0.291 137 I C 0.077 176.200 176.117 0.010 0.000 1.010 137 I CA -0.043 61.282 61.300 0.041 0.000 1.308 137 I CB 1.460 39.509 38.000 0.083 0.000 1.400 137 I HN 0.444 nan 8.210 nan 0.000 0.488 138 T N 6.505 121.063 114.554 0.007 0.000 2.770 138 T HA 0.415 4.766 4.350 0.001 0.000 0.283 138 T C 0.112 174.813 174.700 0.002 0.000 0.988 138 T CA -0.732 61.365 62.100 -0.004 0.000 0.957 138 T CB 0.890 69.754 68.868 -0.006 0.000 0.930 138 T HN 0.456 nan 8.240 nan 0.000 0.443 139 R N 1.433 121.932 120.500 -0.002 0.000 2.560 139 R HA 0.510 4.850 4.340 0.001 0.000 0.270 139 R C 1.652 177.952 176.300 -0.000 0.000 1.074 139 R CA -0.486 55.616 56.100 0.003 0.000 1.140 139 R CB 0.399 30.701 30.300 0.004 0.000 1.073 139 R HN 0.727 nan 8.270 nan 0.000 0.527 140 A N 1.880 124.702 122.820 0.004 0.000 1.903 140 A HA -0.263 4.057 4.320 0.001 0.000 0.219 140 A C 1.420 179.002 177.584 -0.003 0.000 1.191 140 A CA 2.289 54.327 52.037 0.002 0.000 0.638 140 A CB -0.686 18.317 19.000 0.005 0.000 0.823 140 A HN 0.898 nan 8.150 nan 0.000 0.451 141 D N -2.223 118.174 120.400 -0.005 0.000 2.378 141 D HA 0.263 4.904 4.640 0.001 0.000 0.227 141 D C 1.212 177.500 176.300 -0.020 0.000 1.012 141 D CA 1.276 55.270 54.000 -0.011 0.000 0.905 141 D CB -0.562 40.231 40.800 -0.011 0.000 0.895 141 D HN 0.931 nan 8.370 nan 0.000 0.532 142 G N -0.048 108.741 108.800 -0.020 0.000 2.284 142 G HA2 -0.289 3.671 3.960 0.001 0.000 0.230 142 G HA3 -0.289 3.671 3.960 0.001 0.000 0.230 142 G C 0.595 175.472 174.900 -0.037 0.000 1.021 142 G CA 0.318 45.402 45.100 -0.027 0.000 0.619 142 G HN 0.838 nan 8.290 nan 0.000 0.510 143 T N 0.094 114.623 114.554 -0.042 0.000 2.946 143 T HA 0.527 4.878 4.350 0.001 0.000 0.311 143 T C 0.404 175.078 174.700 -0.044 0.000 1.063 143 T CA 0.484 62.551 62.100 -0.055 0.000 1.139 143 T CB 1.246 70.084 68.868 -0.050 0.000 0.994 143 T HN 0.701 nan 8.240 nan 0.000 0.547 144 R N 1.098 121.563 120.500 -0.058 0.000 2.854 144 R HA 0.730 5.071 4.340 0.001 0.000 0.271 144 R C -1.380 174.870 176.300 -0.083 0.000 0.996 144 R CA -1.186 54.879 56.100 -0.057 0.000 0.961 144 R CB 1.518 31.784 30.300 -0.058 0.000 1.182 144 R HN 0.489 nan 8.270 nan 0.000 0.479 145 L N 2.020 123.182 121.223 -0.102 0.000 2.471 145 L HA 0.275 4.616 4.340 0.001 0.000 0.263 145 L C -1.147 175.537 176.870 -0.309 0.000 0.985 145 L CA -0.238 54.478 54.840 -0.207 0.000 0.868 145 L CB 1.394 43.376 42.059 -0.129 0.000 1.203 145 L HN 0.634 nan 8.230 nan 0.000 0.429 146 E N 3.717 123.702 120.200 -0.359 0.000 2.145 146 E HA 0.473 4.824 4.350 0.001 0.000 0.270 146 E C -1.511 174.855 176.600 -0.390 0.000 0.906 146 E CA -0.696 55.532 56.400 -0.287 0.000 0.761 146 E CB 1.173 30.791 29.700 -0.137 0.000 1.116 146 E HN 0.377 nan 8.360 nan 0.000 0.408 147 Y N 1.347 121.623 120.300 -0.040 0.000 2.360 147 Y HA 0.436 4.987 4.550 0.001 0.000 0.337 147 Y C 0.526 176.396 175.900 -0.050 0.000 1.039 147 Y CA -0.648 57.426 58.100 -0.042 0.000 1.109 147 Y CB 2.202 40.633 38.460 -0.048 0.000 1.201 147 Y HN 0.570 nan 8.280 nan 0.000 0.458 148 T N -1.801 112.809 114.554 0.093 0.000 2.903 148 T HA 0.578 4.929 4.350 0.001 0.000 0.299 148 T C 0.430 175.147 174.700 0.029 0.000 1.093 148 T CA -0.577 61.544 62.100 0.035 0.000 1.002 148 T CB 1.556 70.428 68.868 0.007 0.000 1.127 148 T HN 1.283 nan 8.240 nan 0.000 0.488 149 G N 1.804 110.609 108.800 0.008 0.000 2.221 149 G HA2 -0.196 3.764 3.960 0.001 0.000 0.265 149 G HA3 -0.196 3.764 3.960 0.001 0.000 0.265 149 G C 0.095 174.995 174.900 0.000 0.000 1.041 149 G CA -0.054 45.048 45.100 0.003 0.000 0.807 149 G HN 1.055 nan 8.290 nan 0.000 0.502 150 I N 0.166 120.730 120.570 -0.011 0.000 2.664 150 I HA 0.103 4.273 4.170 0.001 0.000 0.284 150 I C 1.052 177.152 176.117 -0.028 0.000 1.154 150 I CA 0.127 61.410 61.300 -0.028 0.000 1.402 150 I CB 0.382 38.344 38.000 -0.063 0.000 1.395 150 I HN 0.016 nan 8.210 nan 0.000 0.545 151 K N 3.587 123.973 120.400 -0.024 0.000 2.318 151 K HA 0.195 4.516 4.320 0.001 0.000 0.243 151 K C 1.148 177.736 176.600 -0.021 0.000 1.047 151 K CA -0.283 55.994 56.287 -0.017 0.000 0.937 151 K CB 0.518 33.010 32.500 -0.013 0.000 1.225 151 K HN 0.417 nan 8.250 nan 0.000 0.506 152 S N 0.727 116.419 115.700 -0.013 0.000 2.383 152 S HA -0.145 4.325 4.470 0.001 0.000 0.227 152 S C 1.065 175.655 174.600 -0.016 0.000 1.026 152 S CA 1.756 59.949 58.200 -0.010 0.000 0.981 152 S CB -0.432 62.765 63.200 -0.004 0.000 0.818 152 S HN 0.645 nan 8.310 nan 0.000 0.472 153 D N -0.332 120.058 120.400 -0.018 0.000 2.178 153 D HA 0.027 4.667 4.640 0.001 0.000 0.202 153 D C 1.484 177.765 176.300 -0.032 0.000 0.974 153 D CA 1.208 55.195 54.000 -0.021 0.000 0.841 153 D CB -0.568 40.222 40.800 -0.018 0.000 0.953 153 D HN 0.634 nan 8.370 nan 0.000 0.478 154 G N 0.593 109.368 108.800 -0.041 0.000 2.227 154 G HA2 -0.200 3.760 3.960 0.001 0.000 0.168 154 G HA3 -0.200 3.760 3.960 0.001 0.000 0.168 154 G C 0.336 175.195 174.900 -0.068 0.000 1.006 154 G CA 0.283 45.344 45.100 -0.065 0.000 0.684 154 G HN 0.703 nan 8.290 nan 0.000 0.489 155 S N -0.341 115.334 115.700 -0.042 0.000 2.681 155 S HA 0.934 5.404 4.470 0.001 0.000 0.270 155 S C 0.487 175.079 174.600 -0.015 0.000 1.209 155 S CA 0.554 58.738 58.200 -0.026 0.000 0.988 155 S CB 2.361 65.553 63.200 -0.014 0.000 1.006 155 S HN 2.181 nan 8.310 nan 0.000 0.558 156 G N -0.059 108.748 108.800 0.013 0.000 2.339 156 G HA2 0.288 4.249 3.960 0.001 0.000 0.302 156 G HA3 0.288 4.249 3.960 0.001 0.000 0.302 156 G C -1.532 173.410 174.900 0.069 0.000 1.425 156 G CA -1.007 44.114 45.100 0.036 0.000 0.899 156 G HN 0.676 nan 8.290 nan 0.000 0.619 157 K N 0.085 120.521 120.400 0.060 0.000 2.295 157 K HA 0.695 5.015 4.320 0.001 0.000 0.270 157 K C 0.051 176.695 176.600 0.073 0.000 1.011 157 K CA 0.538 56.854 56.287 0.048 0.000 0.953 157 K CB 1.087 33.599 32.500 0.022 0.000 0.956 157 K HN 1.482 nan 8.250 nan 0.000 0.477 158 A N 3.344 126.179 122.820 0.024 0.000 2.572 158 A HA 0.659 4.979 4.320 0.001 0.000 0.295 158 A C -1.452 176.062 177.584 -0.117 0.000 1.072 158 A CA -0.812 51.181 52.037 -0.073 0.000 0.691 158 A CB 1.315 20.323 19.000 0.013 0.000 1.291 158 A HN 0.745 nan 8.150 nan 0.000 0.404 159 K N 0.690 120.963 120.400 -0.212 0.000 2.568 159 K HA 0.668 4.988 4.320 0.001 0.000 0.273 159 K C -1.386 175.109 176.600 -0.175 0.000 0.951 159 K CA -0.653 55.551 56.287 -0.138 0.000 0.854 159 K CB 2.023 34.470 32.500 -0.088 0.000 1.424 159 K HN 0.665 nan 8.250 nan 0.000 0.427 160 E N 2.217 122.360 120.200 -0.096 0.000 2.187 160 E HA 0.314 4.665 4.350 0.001 0.000 0.268 160 E C -1.350 175.215 176.600 -0.058 0.000 0.896 160 E CA -1.032 55.317 56.400 -0.085 0.000 0.766 160 E CB 2.012 31.690 29.700 -0.038 0.000 1.142 160 E HN 0.436 nan 8.360 nan 0.000 0.408 161 V N 6.047 125.912 119.914 -0.081 0.000 2.348 161 V HA 0.262 4.382 4.120 0.001 0.000 0.270 161 V C -0.123 175.891 176.094 -0.134 0.000 1.037 161 V CA -0.583 61.663 62.300 -0.091 0.000 0.872 161 V CB 0.545 32.319 31.823 -0.081 0.000 1.002 161 V HN 0.600 nan 8.190 nan 0.000 0.464 162 L N 4.254 125.337 121.223 -0.233 0.000 2.304 162 L HA 0.637 4.978 4.340 0.001 0.000 0.268 162 L C 0.326 176.953 176.870 -0.405 0.000 1.010 162 L CA -1.163 53.464 54.840 -0.355 0.000 0.813 162 L CB 1.670 43.379 42.059 -0.584 0.000 1.315 162 L HN 0.432 nan 8.230 nan 0.000 0.445 163 K N 1.485 121.680 120.400 -0.342 0.000 2.336 163 K HA 0.398 4.719 4.320 0.001 0.000 0.290 163 K C 0.897 177.318 176.600 -0.298 0.000 1.067 163 K CA 0.615 56.755 56.287 -0.244 0.000 0.962 163 K CB -0.127 32.285 32.500 -0.146 0.000 1.008 163 K HN 0.910 nan 8.250 nan 0.000 0.467 164 G N 2.388 111.059 108.800 -0.214 0.000 2.352 164 G HA2 -0.240 3.720 3.960 0.001 0.000 0.204 164 G HA3 -0.240 3.720 3.960 0.001 0.000 0.204 164 G C -0.365 174.559 174.900 0.042 0.000 1.004 164 G CA 0.231 45.288 45.100 -0.072 0.000 0.648 164 G HN 0.593 nan 8.290 nan 0.000 0.491 165 Y N -2.196 118.094 120.300 -0.017 0.000 2.853 165 Y HA 0.786 5.336 4.550 0.001 0.000 0.326 165 Y C -0.904 174.985 175.900 -0.018 0.000 1.384 165 Y CA -1.501 56.589 58.100 -0.016 0.000 1.077 165 Y CB 1.013 39.463 38.460 -0.016 0.000 1.395 165 Y HN 0.534 nan 8.280 nan 0.000 0.451 166 V N 2.288 122.360 119.914 0.264 0.000 2.668 166 V HA 0.412 4.533 4.120 0.001 0.000 0.304 166 V C -0.863 175.324 176.094 0.154 0.000 1.071 166 V CA -0.823 61.560 62.300 0.138 0.000 0.894 166 V CB 1.769 33.620 31.823 0.046 0.000 1.008 166 V HN 0.684 nan 8.190 nan 0.000 0.425 167 L N 4.430 125.732 121.223 0.133 0.000 2.289 167 L HA 0.614 4.955 4.340 0.001 0.000 0.285 167 L C 0.194 177.081 176.870 0.027 0.000 1.049 167 L CA -0.357 54.537 54.840 0.091 0.000 0.804 167 L CB 1.269 43.397 42.059 0.115 0.000 1.195 167 L HN 0.621 nan 8.230 nan 0.000 0.428 168 E N 1.514 121.723 120.200 0.015 0.000 2.212 168 E HA 0.775 5.125 4.350 0.001 0.000 0.270 168 E C -0.072 176.525 176.600 -0.005 0.000 0.956 168 E CA -0.587 55.810 56.400 -0.006 0.000 0.825 168 E CB 2.595 32.293 29.700 -0.004 0.000 1.167 168 E HN 0.772 nan 8.360 nan 0.000 0.400 169 G N 0.409 109.203 108.800 -0.010 0.000 2.474 169 G HA2 0.392 4.352 3.960 0.001 0.000 0.234 169 G HA3 0.392 4.352 3.960 0.001 0.000 0.234 169 G C -0.924 173.983 174.900 0.012 0.000 1.204 169 G CA 0.017 45.117 45.100 -0.001 0.000 0.939 169 G HN 0.588 nan 8.290 nan 0.000 0.491 170 T N -2.375 112.196 114.554 0.029 0.000 2.812 170 T HA 0.769 5.120 4.350 0.001 0.000 0.294 170 T C -1.490 173.265 174.700 0.092 0.000 1.159 170 T CA -0.620 61.511 62.100 0.051 0.000 1.008 170 T CB 2.008 70.892 68.868 0.027 0.000 1.289 170 T HN 1.514 nan 8.240 nan 0.000 0.514 171 L N 0.927 122.206 121.223 0.093 0.000 2.409 171 L HA 0.890 5.231 4.340 0.001 0.000 0.262 171 L C -0.605 176.266 176.870 0.001 0.000 0.992 171 L CA 0.075 54.962 54.840 0.077 0.000 0.817 171 L CB 2.325 44.453 42.059 0.115 0.000 1.350 171 L HN 1.329 nan 8.230 nan 0.000 0.411 172 T N 0.553 115.088 114.554 -0.031 0.000 2.868 172 T HA 0.644 4.995 4.350 0.001 0.000 0.306 172 T C 0.718 175.378 174.700 -0.067 0.000 1.224 172 T CA -0.200 61.875 62.100 -0.042 0.000 1.012 172 T CB 1.323 70.175 68.868 -0.027 0.000 1.221 172 T HN 0.896 nan 8.240 nan 0.000 0.499 173 A N 0.297 123.080 122.820 -0.063 0.000 2.084 173 A HA -0.087 4.234 4.320 0.001 0.000 0.221 173 A C 2.080 179.630 177.584 -0.057 0.000 1.161 173 A CA 2.145 54.142 52.037 -0.067 0.000 0.653 173 A CB -0.988 17.982 19.000 -0.050 0.000 0.802 173 A HN 0.988 nan 8.150 nan 0.000 0.457 174 E N -0.141 120.033 120.200 -0.044 0.000 2.033 174 E HA -0.062 4.289 4.350 0.001 0.000 0.189 174 E C 0.551 177.130 176.600 -0.034 0.000 0.979 174 E CA 1.270 57.649 56.400 -0.034 0.000 0.802 174 E CB -0.006 29.677 29.700 -0.028 0.000 0.763 174 E HN 0.749 nan 8.360 nan 0.000 0.449 175 K N -1.538 118.842 120.400 -0.033 0.000 2.672 175 K HA 0.324 4.645 4.320 0.001 0.000 0.295 175 K C -1.446 175.154 176.600 0.000 0.000 1.042 175 K CA -0.867 55.407 56.287 -0.021 0.000 0.869 175 K CB 1.516 34.000 32.500 -0.026 0.000 1.541 175 K HN -0.192 nan 8.250 nan 0.000 0.396 176 T N 1.122 115.695 114.554 0.032 0.000 2.855 176 T HA 0.499 4.849 4.350 0.001 0.000 0.281 176 T C -1.042 173.676 174.700 0.029 0.000 1.007 176 T CA -0.550 61.603 62.100 0.088 0.000 1.009 176 T CB 1.534 70.521 68.868 0.198 0.000 0.983 176 T HN 0.504 nan 8.240 nan 0.000 0.455 177 T N 3.735 118.304 114.554 0.024 0.000 2.906 177 T HA 0.446 4.797 4.350 0.001 0.000 0.302 177 T C -0.315 174.379 174.700 -0.009 0.000 1.002 177 T CA -0.594 61.498 62.100 -0.014 0.000 0.988 177 T CB 0.331 69.184 68.868 -0.024 0.000 0.972 177 T HN 0.346 nan 8.240 nan 0.000 0.447 178 L N 3.398 124.611 121.223 -0.017 0.000 2.275 178 L HA 0.672 5.013 4.340 0.001 0.000 0.288 178 L C -0.273 176.591 176.870 -0.009 0.000 1.046 178 L CA -0.989 53.848 54.840 -0.004 0.000 0.805 178 L CB 1.194 43.262 42.059 0.015 0.000 1.193 178 L HN 0.301 nan 8.230 nan 0.000 0.426 179 V N 4.162 124.074 119.914 -0.004 0.000 2.555 179 V HA 0.496 4.616 4.120 0.001 0.000 0.302 179 V C -0.144 175.950 176.094 -0.000 0.000 1.038 179 V CA -0.631 61.665 62.300 -0.007 0.000 0.887 179 V CB 2.451 34.268 31.823 -0.011 0.000 0.991 179 V HN 0.434 nan 8.190 nan 0.000 0.434 180 V N 4.806 124.720 119.914 -0.001 0.000 2.482 180 V HA 0.490 4.611 4.120 0.001 0.000 0.295 180 V C -0.244 175.846 176.094 -0.007 0.000 1.026 180 V CA -0.891 61.406 62.300 -0.005 0.000 0.856 180 V CB 1.789 33.609 31.823 -0.005 0.000 1.001 180 V HN 0.747 nan 8.190 nan 0.000 0.424 181 K N 3.318 123.713 120.400 -0.010 0.000 2.182 181 K HA 0.719 5.039 4.320 0.001 0.000 0.262 181 K C -0.771 175.822 176.600 -0.010 0.000 0.957 181 K CA -0.672 55.610 56.287 -0.009 0.000 0.842 181 K CB 2.682 35.177 32.500 -0.008 0.000 1.099 181 K HN 0.752 nan 8.250 nan 0.000 0.438 182 E N 1.294 121.490 120.200 -0.008 0.000 2.361 182 E HA 0.368 4.718 4.350 0.001 0.000 0.270 182 E C 0.050 176.646 176.600 -0.005 0.000 0.911 182 E CA 0.059 56.454 56.400 -0.009 0.000 0.818 182 E CB 0.813 30.507 29.700 -0.010 0.000 1.332 182 E HN 0.759 nan 8.360 nan 0.000 0.402 183 G N 3.063 111.860 108.800 -0.005 0.000 2.566 183 G HA2 -0.392 3.568 3.960 0.001 0.000 0.280 183 G HA3 -0.392 3.568 3.960 0.001 0.000 0.280 183 G C 0.975 175.873 174.900 -0.003 0.000 1.225 183 G CA 0.683 45.780 45.100 -0.004 0.000 0.966 183 G HN 1.108 nan 8.290 nan 0.000 0.560 184 T N -1.401 113.151 114.554 -0.002 0.000 3.118 184 T HA 0.382 4.733 4.350 0.001 0.000 0.260 184 T C 1.031 175.730 174.700 -0.002 0.000 1.139 184 T CA 1.108 63.206 62.100 -0.002 0.000 1.085 184 T CB -0.031 68.836 68.868 -0.002 0.000 0.934 184 T HN 1.032 nan 8.240 nan 0.000 0.518 185 V N 1.764 121.678 119.914 -0.001 0.000 2.567 185 V HA 0.593 4.714 4.120 0.001 0.000 0.289 185 V C 0.350 176.444 176.094 -0.001 0.000 1.049 185 V CA -0.606 61.695 62.300 0.001 0.000 0.969 185 V CB 1.373 33.199 31.823 0.005 0.000 0.995 185 V HN 0.475 nan 8.190 nan 0.000 0.471 186 T N 5.257 119.809 114.554 -0.002 0.000 2.949 186 T HA 0.520 4.871 4.350 0.001 0.000 0.300 186 T C -1.206 173.490 174.700 -0.007 0.000 0.988 186 T CA -0.441 61.656 62.100 -0.005 0.000 0.993 186 T CB 0.842 69.704 68.868 -0.009 0.000 0.984 186 T HN 0.455 nan 8.240 nan 0.000 0.442 187 L N 4.711 125.932 121.223 -0.002 0.000 2.292 187 L HA 0.759 5.099 4.340 0.001 0.000 0.284 187 L C -0.365 176.491 176.870 -0.024 0.000 1.065 187 L CA 0.341 55.180 54.840 -0.001 0.000 0.806 187 L CB 1.619 43.699 42.059 0.035 0.000 1.175 187 L HN 0.685 nan 8.230 nan 0.000 0.431 188 S N 4.553 120.213 115.700 -0.067 0.000 2.605 188 S HA 0.430 4.901 4.470 0.001 0.000 0.308 188 S C -0.812 173.674 174.600 -0.189 0.000 1.113 188 S CA -0.730 57.411 58.200 -0.099 0.000 1.049 188 S CB 1.146 64.287 63.200 -0.097 0.000 1.001 188 S HN 0.535 nan 8.310 nan 0.000 0.480 189 K N 3.276 123.579 120.400 -0.162 0.000 2.281 189 K HA 0.345 4.665 4.320 0.001 0.000 0.272 189 K C -0.957 175.527 176.600 -0.193 0.000 1.048 189 K CA -0.380 55.755 56.287 -0.253 0.000 0.898 189 K CB 0.278 32.706 32.500 -0.120 0.000 1.128 189 K HN 0.558 nan 8.250 nan 0.000 0.460 190 N N 3.891 122.436 118.700 -0.258 0.000 2.443 190 N HA 0.412 5.153 4.740 0.001 0.000 0.295 190 N C -1.075 174.351 175.510 -0.139 0.000 1.076 190 N CA -0.558 52.391 53.050 -0.167 0.000 0.919 190 N CB 1.536 39.919 38.487 -0.174 0.000 1.176 190 N HN 0.385 nan 8.380 nan 0.000 0.487 191 I N 1.364 121.897 120.570 -0.062 0.000 2.439 191 I HA 0.217 4.387 4.170 0.001 0.000 0.283 191 I C -0.002 176.110 176.117 -0.009 0.000 1.023 191 I CA -0.794 60.491 61.300 -0.024 0.000 1.100 191 I CB 1.485 39.496 38.000 0.019 0.000 1.238 191 I HN 0.536 nan 8.210 nan 0.000 0.445 192 S N 4.152 119.843 115.700 -0.014 0.000 2.573 192 S HA 0.123 4.594 4.470 0.001 0.000 0.277 192 S C 0.297 174.895 174.600 -0.003 0.000 1.346 192 S CA -0.573 57.620 58.200 -0.011 0.000 1.034 192 S CB 1.006 64.201 63.200 -0.007 0.000 0.879 192 S HN 0.519 nan 8.310 nan 0.000 0.528 193 K N 1.278 121.669 120.400 -0.015 0.000 2.408 193 K HA 0.218 4.539 4.320 0.001 0.000 0.231 193 K C 0.633 177.226 176.600 -0.012 0.000 1.261 193 K CA 0.392 56.665 56.287 -0.023 0.000 1.193 193 K CB -1.009 31.462 32.500 -0.047 0.000 1.431 193 K HN 0.756 nan 8.250 nan 0.000 0.243 194 S N 0.028 115.729 115.700 0.002 0.000 2.436 194 S HA 0.133 4.603 4.470 0.001 0.000 0.207 194 S C 0.924 175.535 174.600 0.019 0.000 0.847 194 S CA 0.418 58.623 58.200 0.008 0.000 1.623 194 S CB -0.706 62.498 63.200 0.007 0.000 1.267 194 S HN 0.704 nan 8.310 nan 0.000 0.591 195 G N 1.323 110.137 108.800 0.024 0.000 2.199 195 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 195 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 195 G C -0.300 174.623 174.900 0.037 0.000 0.982 195 G CA 0.363 45.484 45.100 0.034 0.000 0.632 195 G HN 0.637 nan 8.290 nan 0.000 0.529 196 E N 0.382 120.601 120.200 0.031 0.000 2.324 196 E HA 0.410 4.760 4.350 0.001 0.000 0.271 196 E C 0.069 176.679 176.600 0.017 0.000 1.028 196 E CA -0.224 56.200 56.400 0.039 0.000 0.890 196 E CB 1.602 31.325 29.700 0.038 0.000 1.004 196 E HN 0.129 nan 8.360 nan 0.000 0.431 197 V N 3.234 123.172 119.914 0.039 0.000 2.472 197 V HA 0.370 4.491 4.120 0.001 0.000 0.290 197 V C -0.097 175.930 176.094 -0.111 0.000 1.037 197 V CA -0.238 62.039 62.300 -0.039 0.000 0.908 197 V CB 1.580 33.420 31.823 0.029 0.000 0.985 197 V HN 0.802 nan 8.190 nan 0.000 0.454 198 S N 3.648 119.058 115.700 -0.485 0.000 2.537 198 S HA 0.813 5.284 4.470 0.001 0.000 0.270 198 S C -1.359 172.426 174.600 -1.359 0.000 1.142 198 S CA -0.731 56.826 58.200 -1.071 0.000 0.870 198 S CB 1.834 64.715 63.200 -0.533 0.000 1.112 198 S HN 0.405 nan 8.310 nan 0.000 0.466 199 V N 1.831 120.511 119.914 -2.057 0.000 2.680 199 V HA 0.655 4.776 4.120 0.001 0.000 0.309 199 V C -0.408 175.340 176.094 -0.575 0.000 1.052 199 V CA -0.588 61.019 62.300 -1.155 0.000 0.908 199 V CB 1.727 32.806 31.823 -1.240 0.000 1.001 199 V HN 1.016 nan 8.190 nan 0.000 0.431 200 E N 2.698 122.703 120.200 -0.324 0.000 2.336 200 E HA 0.784 5.135 4.350 0.001 0.000 0.267 200 E C -1.394 175.161 176.600 -0.075 0.000 0.906 200 E CA -0.786 55.526 56.400 -0.147 0.000 0.781 200 E CB 3.127 32.749 29.700 -0.129 0.000 1.261 200 E HN 0.556 nan 8.360 nan 0.000 0.436 201 L N 2.066 123.275 121.223 -0.025 0.000 2.493 201 L HA 0.574 4.914 4.340 0.001 0.000 0.265 201 L C -1.844 175.025 176.870 -0.001 0.000 0.954 201 L CA -0.478 54.361 54.840 -0.003 0.000 0.844 201 L CB 1.761 43.836 42.059 0.028 0.000 1.302 201 L HN 0.558 nan 8.230 nan 0.000 0.405 202 N N 1.921 120.618 118.700 -0.004 0.000 2.229 202 N HA 0.517 5.258 4.740 0.001 0.000 0.298 202 N C -2.117 173.392 175.510 -0.001 0.000 1.114 202 N CA -0.473 52.575 53.050 -0.004 0.000 0.776 202 N CB 2.163 40.644 38.487 -0.009 0.000 1.501 202 N HN 0.594 nan 8.380 nan 0.000 0.474 203 D N 0.274 120.674 120.400 -0.000 0.000 2.757 203 D HA 0.244 4.885 4.640 0.001 0.000 0.249 203 D C 0.441 176.740 176.300 -0.002 0.000 1.168 203 D CA -0.396 53.604 54.000 -0.000 0.000 0.870 203 D CB 1.771 42.572 40.800 0.002 0.000 1.411 203 D HN 0.649 nan 8.370 nan 0.000 0.525 204 T N 0.236 114.788 114.554 -0.002 0.000 3.085 204 T HA -0.018 4.333 4.350 0.001 0.000 0.263 204 T C 0.758 175.457 174.700 -0.002 0.000 1.127 204 T CA -0.134 61.964 62.100 -0.003 0.000 1.103 204 T CB -0.041 68.825 68.868 -0.003 0.000 0.921 204 T HN 0.285 nan 8.240 nan 0.000 0.510 205 D N 1.344 121.743 120.400 -0.002 0.000 2.488 205 D HA 0.095 4.736 4.640 0.001 0.000 0.238 205 D C 0.591 176.889 176.300 -0.002 0.000 1.138 205 D CA 0.158 54.157 54.000 -0.002 0.000 0.873 205 D CB 0.953 41.753 40.800 -0.001 0.000 1.183 205 D HN 0.124 nan 8.370 nan 0.000 0.458 206 S N 0.892 116.590 115.700 -0.002 0.000 2.540 206 S HA 0.087 4.557 4.470 0.001 0.000 0.218 206 S C 0.265 174.864 174.600 -0.002 0.000 0.977 206 S CA -0.387 57.812 58.200 -0.002 0.000 0.918 206 S CB 0.369 63.568 63.200 -0.002 0.000 0.806 206 S HN 0.367 nan 8.310 nan 0.000 0.496 207 S N 1.820 117.519 115.700 -0.002 0.000 2.523 207 S HA 0.453 4.923 4.470 0.001 0.000 0.275 207 S C 1.359 175.957 174.600 -0.003 0.000 1.281 207 S CA -0.279 57.919 58.200 -0.003 0.000 1.050 207 S CB 1.407 64.605 63.200 -0.002 0.000 0.937 207 S HN 0.450 nan 8.310 nan 0.000 0.492 208 A N 3.416 126.234 122.820 -0.004 0.000 2.019 208 A HA 0.007 4.327 4.320 0.001 0.000 0.219 208 A C 2.202 179.783 177.584 -0.005 0.000 1.164 208 A CA 1.579 53.613 52.037 -0.005 0.000 0.644 208 A CB -0.829 18.168 19.000 -0.005 0.000 0.805 208 A HN 0.916 nan 8.150 nan 0.000 0.449 209 A N -0.595 122.223 122.820 -0.005 0.000 1.972 209 A HA -0.050 4.271 4.320 0.001 0.000 0.219 209 A C 2.187 179.769 177.584 -0.004 0.000 1.169 209 A CA 2.398 54.432 52.037 -0.004 0.000 0.635 209 A CB -0.675 18.323 19.000 -0.003 0.000 0.810 209 A HN 0.819 nan 8.150 nan 0.000 0.446 210 T N -4.128 110.425 114.554 -0.003 0.000 2.975 210 T HA 0.230 4.580 4.350 0.001 0.000 0.261 210 T C 0.612 175.311 174.700 -0.002 0.000 0.984 210 T CA 0.117 62.215 62.100 -0.002 0.000 0.911 210 T CB -0.220 68.648 68.868 -0.001 0.000 1.127 210 T HN 0.339 nan 8.240 nan 0.000 0.514 211 K N 2.295 122.694 120.400 -0.002 0.000 2.451 211 K HA 0.141 4.461 4.320 0.001 0.000 0.280 211 K C -0.779 175.820 176.600 -0.001 0.000 1.020 211 K CA 0.073 56.360 56.287 -0.001 0.000 1.008 211 K CB 0.411 32.910 32.500 -0.002 0.000 0.917 211 K HN 0.212 nan 8.250 nan 0.000 0.478 212 K N 2.465 122.866 120.400 0.002 0.000 2.156 212 K HA 0.237 4.558 4.320 0.001 0.000 0.271 212 K C -0.661 175.943 176.600 0.008 0.000 0.995 212 K CA -0.550 55.740 56.287 0.005 0.000 0.890 212 K CB 1.804 34.310 32.500 0.010 0.000 1.073 212 K HN 0.759 nan 8.250 nan 0.000 0.454 213 T N -1.377 113.182 114.554 0.009 0.000 2.896 213 T HA 0.839 5.189 4.350 0.001 0.000 0.297 213 T C -0.931 173.784 174.700 0.024 0.000 1.108 213 T CA -1.032 61.076 62.100 0.013 0.000 1.004 213 T CB 1.961 70.833 68.868 0.006 0.000 1.159 213 T HN 0.573 nan 8.240 nan 0.000 0.499 214 A N 0.498 123.341 122.820 0.038 0.000 2.569 214 A HA 1.038 5.359 4.320 0.001 0.000 0.290 214 A C -1.088 176.543 177.584 0.078 0.000 1.136 214 A CA -0.797 51.279 52.037 0.064 0.000 0.710 214 A CB 1.352 20.406 19.000 0.091 0.000 1.303 214 A HN 1.891 nan 8.150 nan 0.000 0.413 215 A N 0.080 122.966 122.820 0.110 0.000 2.427 215 A HA 0.616 4.937 4.320 0.001 0.000 0.298 215 A C -1.147 176.560 177.584 0.205 0.000 1.036 215 A CA -0.225 51.887 52.037 0.124 0.000 0.701 215 A CB 0.853 19.894 19.000 0.067 0.000 1.250 215 A HN 1.316 nan 8.150 nan 0.000 0.412 216 W N 3.536 124.837 121.300 0.001 0.000 2.417 216 W HA 0.453 5.114 4.660 0.001 0.000 0.317 216 W C -0.846 175.676 176.519 0.006 0.000 1.121 216 W CA -0.345 56.999 57.345 -0.003 0.000 1.208 216 W CB 1.062 30.501 29.460 -0.036 0.000 1.253 216 W HN 0.828 nan 8.180 nan 0.000 0.533 217 N N 3.105 121.372 118.700 -0.722 0.000 2.564 217 N HA 0.047 4.787 4.740 0.001 0.000 0.248 217 N C 0.960 175.861 175.510 -1.015 0.000 0.986 217 N CA -0.052 52.630 53.050 -0.613 0.000 0.921 217 N CB 1.204 39.476 38.487 -0.358 0.000 1.136 217 N HN 0.389 nan 8.380 nan 0.000 0.509 218 S N 2.021 117.303 115.700 -0.697 0.000 2.399 218 S HA -0.097 4.373 4.470 0.001 0.000 0.231 218 S C 1.864 176.318 174.600 -0.245 0.000 1.022 218 S CA 1.053 59.026 58.200 -0.378 0.000 0.983 218 S CB -0.421 62.788 63.200 0.015 0.000 0.803 218 S HN 0.632 nan 8.310 nan 0.000 0.480 219 G N 2.253 110.923 108.800 -0.216 0.000 2.484 219 G HA2 -0.183 3.778 3.960 0.001 0.000 0.215 219 G HA3 -0.183 3.778 3.960 0.001 0.000 0.215 219 G C 1.643 176.455 174.900 -0.148 0.000 1.219 219 G CA 1.591 46.610 45.100 -0.134 0.000 0.791 219 G HN 0.727 nan 8.290 nan 0.000 0.550 220 T N -2.493 111.939 114.554 -0.202 0.000 3.148 220 T HA 0.246 4.597 4.350 0.001 0.000 0.253 220 T C 1.313 175.891 174.700 -0.202 0.000 1.134 220 T CA 1.138 63.141 62.100 -0.161 0.000 1.051 220 T CB -0.018 68.770 68.868 -0.132 0.000 0.959 220 T HN 0.673 nan 8.240 nan 0.000 0.525 221 S N 0.767 116.241 115.700 -0.377 0.000 3.587 221 S HA -0.181 4.289 4.470 0.001 0.000 0.337 221 S C 0.282 174.640 174.600 -0.403 0.000 1.119 221 S CA 1.032 58.992 58.200 -0.400 0.000 0.976 221 S CB -2.097 61.128 63.200 0.043 0.000 0.922 221 S HN 1.303 nan 8.310 nan 0.000 0.503 222 T N -0.097 114.109 114.554 -0.580 0.000 2.907 222 T HA 0.695 5.046 4.350 0.001 0.000 0.292 222 T C -0.745 173.963 174.700 0.013 0.000 1.043 222 T CA -0.835 61.214 62.100 -0.085 0.000 1.003 222 T CB 1.667 70.546 68.868 0.017 0.000 1.084 222 T HN 0.487 nan 8.240 nan 0.000 0.483 223 L N 2.888 124.359 121.223 0.414 0.000 2.287 223 L HA 0.645 4.985 4.340 0.001 0.000 0.287 223 L C -0.213 176.813 176.870 0.261 0.000 1.022 223 L CA 0.033 55.132 54.840 0.432 0.000 0.814 223 L CB 1.776 44.150 42.059 0.526 0.000 1.217 223 L HN 0.883 nan 8.230 nan 0.000 0.420 224 T N 6.498 121.161 114.554 0.183 0.000 2.756 224 T HA 0.522 4.872 4.350 0.001 0.000 0.290 224 T C 0.159 174.914 174.700 0.092 0.000 0.985 224 T CA -0.186 62.000 62.100 0.143 0.000 0.955 224 T CB 0.282 69.213 68.868 0.105 0.000 0.930 224 T HN 0.377 nan 8.240 nan 0.000 0.451 225 I N 2.973 123.596 120.570 0.087 0.000 2.474 225 I HA 0.306 4.477 4.170 0.001 0.000 0.287 225 I C 0.647 176.754 176.117 -0.016 0.000 1.048 225 I CA -0.224 61.105 61.300 0.048 0.000 1.383 225 I CB 1.061 39.098 38.000 0.062 0.000 1.412 225 I HN 0.450 nan 8.210 nan 0.000 0.531 226 T N 5.356 119.898 114.554 -0.021 0.000 2.876 226 T HA 0.589 4.940 4.350 0.001 0.000 0.289 226 T C -0.690 173.992 174.700 -0.030 0.000 1.014 226 T CA -0.441 61.628 62.100 -0.051 0.000 0.986 226 T CB 2.129 70.965 68.868 -0.053 0.000 1.021 226 T HN 0.237 nan 8.240 nan 0.000 0.458 227 V N 3.757 123.649 119.914 -0.036 0.000 2.623 227 V HA 0.469 4.589 4.120 0.001 0.000 0.304 227 V C 0.288 176.367 176.094 -0.024 0.000 1.054 227 V CA -1.072 61.215 62.300 -0.021 0.000 0.882 227 V CB 1.617 33.432 31.823 -0.013 0.000 1.002 227 V HN 0.984 nan 8.190 nan 0.000 0.424 228 N N 3.834 122.523 118.700 -0.018 0.000 2.714 228 N HA -0.263 4.478 4.740 0.001 0.000 0.252 228 N C 0.992 176.488 175.510 -0.023 0.000 1.014 228 N CA 1.838 54.877 53.050 -0.017 0.000 0.735 228 N CB -0.607 37.872 38.487 -0.013 0.000 0.924 228 N HN 1.807 nan 8.380 nan 0.000 0.540 229 S N -3.677 112.005 115.700 -0.029 0.000 2.691 229 S HA -0.323 4.148 4.470 0.001 0.000 0.262 229 S C 0.112 174.678 174.600 -0.056 0.000 1.284 229 S CA 1.712 59.891 58.200 -0.036 0.000 1.372 229 S CB -1.381 61.803 63.200 -0.027 0.000 1.693 229 S HN 0.823 nan 8.310 nan 0.000 0.647 230 K N 2.025 122.388 120.400 -0.061 0.000 2.156 230 K HA 0.443 4.763 4.320 0.001 0.000 0.271 230 K C -0.360 176.153 176.600 -0.146 0.000 0.995 230 K CA -0.788 55.446 56.287 -0.089 0.000 0.890 230 K CB 0.691 33.156 32.500 -0.058 0.000 1.073 230 K HN 0.369 nan 8.250 nan 0.000 0.454 231 K N 1.903 122.142 120.400 -0.268 0.000 2.298 231 K HA 0.027 4.347 4.320 0.001 0.000 0.280 231 K C 0.843 177.215 176.600 -0.380 0.000 1.032 231 K CA 0.048 56.042 56.287 -0.489 0.000 0.958 231 K CB 1.110 32.970 32.500 -1.066 0.000 0.978 231 K HN 0.779 nan 8.250 nan 0.000 0.472 232 T N -0.327 114.116 114.554 -0.185 0.000 3.058 232 T HA 0.048 4.398 4.350 0.001 0.000 0.247 232 T C 0.161 175.007 174.700 0.243 0.000 0.987 232 T CA -0.104 62.016 62.100 0.034 0.000 1.062 232 T CB 0.169 69.053 68.868 0.027 0.000 1.048 232 T HN 0.646 nan 8.240 nan 0.000 0.468 233 K N 0.219 120.772 120.400 0.255 0.000 2.575 233 K HA 0.583 4.903 4.320 0.001 0.000 0.279 233 K C -2.522 174.266 176.600 0.312 0.000 0.969 233 K CA -0.811 55.666 56.287 0.316 0.000 0.868 233 K CB 1.543 34.135 32.500 0.153 0.000 1.457 233 K HN -0.184 nan 8.250 nan 0.000 0.426 234 D N 1.483 122.024 120.400 0.235 0.000 2.256 234 D HA 0.380 5.020 4.640 0.001 0.000 0.240 234 D C -1.218 175.154 176.300 0.121 0.000 1.062 234 D CA -0.381 53.728 54.000 0.182 0.000 0.832 234 D CB 1.352 42.213 40.800 0.102 0.000 1.135 234 D HN 0.286 nan 8.370 nan 0.000 0.484 235 L N 3.257 124.583 121.223 0.172 0.000 2.276 235 L HA 0.354 4.695 4.340 0.001 0.000 0.286 235 L C -0.699 176.295 176.870 0.207 0.000 1.024 235 L CA -0.753 54.168 54.840 0.135 0.000 0.826 235 L CB 1.606 43.798 42.059 0.222 0.000 1.211 235 L HN 0.143 nan 8.230 nan 0.000 0.422 236 V N 4.701 124.647 119.914 0.052 0.000 2.394 236 V HA 0.352 4.473 4.120 0.001 0.000 0.282 236 V C -0.353 175.751 176.094 0.016 0.000 1.031 236 V CA -0.447 61.929 62.300 0.126 0.000 0.881 236 V CB 1.151 33.007 31.823 0.054 0.000 0.982 236 V HN 0.365 nan 8.190 nan 0.000 0.451 237 F N 3.642 123.711 119.950 0.198 0.000 2.309 237 F HA 0.325 4.853 4.527 0.001 0.000 0.366 237 F C 1.333 177.221 175.800 0.147 0.000 1.104 237 F CA -0.656 57.459 58.000 0.192 0.000 1.179 237 F CB 0.657 39.819 39.000 0.270 0.000 1.437 237 F HN 0.624 nan 8.300 nan 0.000 0.528 238 T N -0.975 113.674 114.554 0.157 0.000 2.724 238 T HA 0.066 4.417 4.350 0.001 0.000 0.324 238 T C 1.378 176.150 174.700 0.120 0.000 1.071 238 T CA -0.457 61.710 62.100 0.112 0.000 1.061 238 T CB 0.840 69.740 68.868 0.053 0.000 0.990 238 T HN 0.621 nan 8.240 nan 0.000 0.543 239 K N 0.555 121.005 120.400 0.084 0.000 2.155 239 K HA -0.044 4.276 4.320 0.001 0.000 0.203 239 K C 1.775 178.409 176.600 0.056 0.000 1.052 239 K CA 1.076 57.406 56.287 0.072 0.000 0.948 239 K CB 0.006 32.537 32.500 0.051 0.000 0.728 239 K HN 0.723 nan 8.250 nan 0.000 0.448 240 E N 1.201 121.426 120.200 0.042 0.000 2.365 240 E HA -0.038 4.313 4.350 0.001 0.000 0.188 240 E C -0.669 175.945 176.600 0.023 0.000 1.102 240 E CA 0.069 56.484 56.400 0.025 0.000 0.927 240 E CB -0.742 28.966 29.700 0.013 0.000 1.073 240 E HN 0.180 nan 8.360 nan 0.000 0.467 241 N N 0.798 119.527 118.700 0.048 0.000 2.735 241 N HA -0.171 4.570 4.740 0.001 0.000 0.248 241 N C -0.538 174.990 175.510 0.031 0.000 1.083 241 N CA 1.505 54.587 53.050 0.053 0.000 0.703 241 N CB -1.698 36.804 38.487 0.024 0.000 1.005 241 N HN 0.642 nan 8.380 nan 0.000 0.550 242 T N -2.989 111.584 114.554 0.031 0.000 2.927 242 T HA 0.835 5.185 4.350 0.001 0.000 0.286 242 T C -0.078 174.603 174.700 -0.031 0.000 1.040 242 T CA -0.921 61.187 62.100 0.013 0.000 1.010 242 T CB 2.166 71.035 68.868 0.001 0.000 1.177 242 T HN 0.117 nan 8.240 nan 0.000 0.546 243 I N 1.537 122.071 120.570 -0.059 0.000 2.533 243 I HA 0.481 4.651 4.170 0.001 0.000 0.290 243 I C -0.107 175.926 176.117 -0.140 0.000 1.056 243 I CA -0.872 60.285 61.300 -0.238 0.000 1.057 243 I CB 2.581 40.361 38.000 -0.367 0.000 1.240 243 I HN 1.009 nan 8.210 nan 0.000 0.423 244 T N 2.571 117.039 114.554 -0.143 0.000 2.908 244 T HA 0.815 5.165 4.350 0.001 0.000 0.290 244 T C -0.724 173.934 174.700 -0.070 0.000 1.034 244 T CA -0.784 61.270 62.100 -0.078 0.000 1.010 244 T CB 2.214 71.054 68.868 -0.046 0.000 1.068 244 T HN 0.213 nan 8.240 nan 0.000 0.481 245 V N 1.883 121.769 119.914 -0.046 0.000 2.656 245 V HA 0.614 4.735 4.120 0.001 0.000 0.307 245 V C -0.599 175.481 176.094 -0.023 0.000 1.051 245 V CA -0.712 61.573 62.300 -0.025 0.000 0.893 245 V CB 1.766 33.575 31.823 -0.023 0.000 0.999 245 V HN 1.024 nan 8.190 nan 0.000 0.426 246 Q N 2.659 122.447 119.800 -0.019 0.000 2.305 246 Q HA 0.468 4.808 4.340 0.001 0.000 0.271 246 Q C -1.324 174.651 176.000 -0.041 0.000 1.046 246 Q CA -0.816 54.956 55.803 -0.052 0.000 0.798 246 Q CB 2.392 31.071 28.738 -0.098 0.000 1.286 246 Q HN 0.683 nan 8.270 nan 0.000 0.435 247 Q N 1.535 121.317 119.800 -0.029 0.000 2.260 247 Q HA 0.298 4.639 4.340 0.001 0.000 0.238 247 Q C -0.816 175.171 176.000 -0.022 0.000 0.948 247 Q CA 0.061 55.885 55.803 0.036 0.000 0.895 247 Q CB 0.576 29.339 28.738 0.041 0.000 1.218 247 Q HN 0.518 nan 8.270 nan 0.000 0.470 248 Y N 0.319 120.622 120.300 0.005 0.000 2.496 248 Y HA 0.084 4.635 4.550 0.001 0.000 0.325 248 Y C 1.027 176.929 175.900 0.002 0.000 1.271 248 Y CA -0.630 57.472 58.100 0.004 0.000 1.368 248 Y CB 0.547 39.011 38.460 0.005 0.000 1.415 248 Y HN 0.602 nan 8.280 nan 0.000 0.527 249 D N -1.123 119.381 120.400 0.173 0.000 2.384 249 D HA -0.043 4.598 4.640 0.001 0.000 0.244 249 D C 1.218 177.575 176.300 0.096 0.000 1.251 249 D CA 0.323 54.380 54.000 0.094 0.000 0.961 249 D CB 1.116 41.957 40.800 0.069 0.000 1.116 249 D HN 0.522 nan 8.370 nan 0.000 0.484 250 S N -0.114 115.620 115.700 0.058 0.000 2.392 250 S HA -0.250 4.221 4.470 0.001 0.000 0.232 250 S C 1.351 175.973 174.600 0.037 0.000 1.041 250 S CA 1.671 59.896 58.200 0.042 0.000 1.026 250 S CB -0.546 62.670 63.200 0.028 0.000 0.845 250 S HN 0.549 nan 8.310 nan 0.000 0.465 251 N N -0.356 118.367 118.700 0.039 0.000 2.353 251 N HA 0.163 4.903 4.740 0.001 0.000 0.185 251 N C 0.857 176.377 175.510 0.015 0.000 1.098 251 N CA 0.420 53.484 53.050 0.023 0.000 0.872 251 N CB 0.213 38.713 38.487 0.020 0.000 0.970 251 N HN 0.560 nan 8.380 nan 0.000 0.467 252 G N 1.564 110.393 108.800 0.048 0.000 2.182 252 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 252 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 252 G C 0.832 175.762 174.900 0.051 0.000 1.042 252 G CA 0.821 45.925 45.100 0.006 0.000 0.775 252 G HN 0.440 nan 8.290 nan 0.000 0.501 253 T N -2.928 111.702 114.554 0.126 0.000 3.037 253 T HA 0.455 4.805 4.350 0.001 0.000 0.252 253 T C 0.723 175.528 174.700 0.174 0.000 1.073 253 T CA 1.331 63.498 62.100 0.111 0.000 1.091 253 T CB 0.203 69.110 68.868 0.065 0.000 0.935 253 T HN 1.329 nan 8.240 nan 0.000 0.488 254 K N 0.059 120.608 120.400 0.248 0.000 2.610 254 K HA 0.527 4.847 4.320 0.001 0.000 0.278 254 K C -1.689 174.894 176.600 -0.028 0.000 0.964 254 K CA -1.179 55.190 56.287 0.136 0.000 0.859 254 K CB 0.620 33.147 32.500 0.046 0.000 1.434 254 K HN -0.126 nan 8.250 nan 0.000 0.410 255 L N 2.251 123.291 121.223 -0.304 0.000 2.467 255 L HA 0.243 4.584 4.340 0.001 0.000 0.270 255 L C 0.420 177.167 176.870 -0.205 0.000 1.205 255 L CA 0.642 55.191 54.840 -0.484 0.000 0.828 255 L CB 0.253 42.062 42.059 -0.417 0.000 1.101 255 L HN 0.893 nan 8.230 nan 0.000 0.479 256 E N 0.725 120.827 120.200 -0.164 0.000 2.416 256 E HA 0.705 5.055 4.350 0.001 0.000 0.273 256 E C 0.119 176.675 176.600 -0.073 0.000 0.935 256 E CA -0.504 55.847 56.400 -0.081 0.000 0.784 256 E CB 1.516 31.193 29.700 -0.038 0.000 1.301 256 E HN 0.722 nan 8.360 nan 0.000 0.454 257 G N 0.932 109.704 108.800 -0.048 0.000 2.569 257 G HA2 -0.204 3.757 3.960 0.001 0.000 0.259 257 G HA3 -0.204 3.757 3.960 0.001 0.000 0.259 257 G C -0.470 174.401 174.900 -0.047 0.000 1.263 257 G CA -0.020 45.056 45.100 -0.040 0.000 0.928 257 G HN 0.759 nan 8.290 nan 0.000 0.572 258 S N -0.425 115.250 115.700 -0.041 0.000 2.568 258 S HA 0.784 5.255 4.470 0.001 0.000 0.293 258 S C 0.494 175.069 174.600 -0.041 0.000 1.089 258 S CA 0.272 58.447 58.200 -0.041 0.000 0.945 258 S CB 1.756 64.939 63.200 -0.029 0.000 1.077 258 S HN 1.942 nan 8.310 nan 0.000 0.485 259 A N 1.764 124.558 122.820 -0.043 0.000 2.462 259 A HA 0.541 4.862 4.320 0.001 0.000 0.243 259 A C -0.339 177.227 177.584 -0.029 0.000 1.076 259 A CA -0.140 51.874 52.037 -0.039 0.000 0.773 259 A CB -0.026 18.952 19.000 -0.037 0.000 1.010 259 A HN 0.612 nan 8.150 nan 0.000 0.493 260 V N 2.519 122.417 119.914 -0.027 0.000 2.555 260 V HA 0.296 4.416 4.120 0.001 0.000 0.302 260 V C 0.223 176.304 176.094 -0.021 0.000 1.038 260 V CA -0.636 61.652 62.300 -0.021 0.000 0.887 260 V CB 1.626 33.438 31.823 -0.018 0.000 0.991 260 V HN 1.052 nan 8.190 nan 0.000 0.434 261 E N 4.021 124.214 120.200 -0.012 0.000 2.290 261 E HA 0.307 4.658 4.350 0.001 0.000 0.277 261 E C -0.598 176.008 176.600 0.010 0.000 1.035 261 E CA -0.333 56.065 56.400 -0.003 0.000 0.873 261 E CB 0.757 30.460 29.700 0.004 0.000 1.029 261 E HN 0.587 nan 8.360 nan 0.000 0.419 262 I N 4.857 125.436 120.570 0.015 0.000 2.452 262 I HA 0.003 4.174 4.170 0.001 0.000 0.287 262 I C 1.287 177.497 176.117 0.155 0.000 1.079 262 I CA 0.237 61.551 61.300 0.025 0.000 1.387 262 I CB 0.968 38.934 38.000 -0.057 0.000 1.404 262 I HN 0.756 nan 8.210 nan 0.000 0.522 263 T N 2.075 116.705 114.554 0.127 0.000 3.010 263 T HA 0.269 4.620 4.350 0.001 0.000 0.257 263 T C 0.545 175.406 174.700 0.269 0.000 1.020 263 T CA -0.160 62.056 62.100 0.195 0.000 0.938 263 T CB 0.383 69.304 68.868 0.088 0.000 1.049 263 T HN 0.258 nan 8.240 nan 0.000 0.522 264 K N 0.768 121.243 120.400 0.124 0.000 2.426 264 K HA 0.467 4.787 4.320 0.001 0.000 0.251 264 K C 0.347 176.833 176.600 -0.191 0.000 0.941 264 K CA -0.854 55.468 56.287 0.058 0.000 0.808 264 K CB 2.439 34.950 32.500 0.020 0.000 1.265 264 K HN 0.002 nan 8.250 nan 0.000 0.432 265 L N 1.934 123.057 121.223 -0.168 0.000 2.043 265 L HA -0.229 4.112 4.340 0.001 0.000 0.212 265 L C 1.200 177.957 176.870 -0.187 0.000 1.075 265 L CA 2.194 56.874 54.840 -0.267 0.000 0.752 265 L CB -0.214 41.791 42.059 -0.090 0.000 0.891 265 L HN 0.624 nan 8.230 nan 0.000 0.432 266 D N -0.371 119.967 120.400 -0.102 0.000 2.149 266 D HA -0.191 4.450 4.640 0.001 0.000 0.198 266 D C 2.119 178.370 176.300 -0.082 0.000 0.990 266 D CA 1.317 55.274 54.000 -0.072 0.000 0.839 266 D CB -0.054 40.722 40.800 -0.040 0.000 0.948 266 D HN 0.546 nan 8.370 nan 0.000 0.460 267 E N -0.065 120.076 120.200 -0.098 0.000 2.160 267 E HA -0.140 4.211 4.350 0.001 0.000 0.195 267 E C 2.230 178.769 176.600 -0.101 0.000 0.991 267 E CA 0.490 56.839 56.400 -0.085 0.000 0.810 267 E CB 0.007 29.658 29.700 -0.081 0.000 0.742 267 E HN 0.368 nan 8.360 nan 0.000 0.466 268 I N 1.110 121.585 120.570 -0.159 0.000 2.163 268 I HA -0.269 3.902 4.170 0.001 0.000 0.240 268 I C 2.220 178.289 176.117 -0.080 0.000 1.081 268 I CA 1.184 62.398 61.300 -0.143 0.000 1.353 268 I CB -0.228 37.642 38.000 -0.217 0.000 1.054 268 I HN -0.012 nan 8.210 nan 0.000 0.407 269 K N 0.536 120.889 120.400 -0.078 0.000 2.281 269 K HA -0.202 4.119 4.320 0.001 0.000 0.203 269 K C 1.768 178.349 176.600 -0.032 0.000 1.046 269 K CA 1.350 57.610 56.287 -0.046 0.000 0.938 269 K CB -0.400 32.075 32.500 -0.043 0.000 0.737 269 K HN 0.415 nan 8.250 nan 0.000 0.458 270 N N 0.515 119.192 118.700 -0.038 0.000 2.135 270 N HA -0.122 4.619 4.740 0.001 0.000 0.186 270 N C 1.756 177.257 175.510 -0.014 0.000 1.027 270 N CA 0.747 53.783 53.050 -0.024 0.000 0.849 270 N CB 0.010 38.480 38.487 -0.028 0.000 1.002 270 N HN 0.147 nan 8.380 nan 0.000 0.425 271 A N 0.661 123.472 122.820 -0.016 0.000 2.070 271 A HA -0.041 4.280 4.320 0.001 0.000 0.220 271 A C 1.844 179.436 177.584 0.013 0.000 1.159 271 A CA 0.833 52.871 52.037 0.001 0.000 0.656 271 A CB -0.366 18.634 19.000 -0.000 0.000 0.800 271 A HN 0.316 nan 8.150 nan 0.000 0.453 272 L N -1.076 120.150 121.223 0.005 0.000 2.567 272 L HA 0.062 4.403 4.340 0.001 0.000 0.225 272 L C 0.953 177.828 176.870 0.007 0.000 1.119 272 L CA 0.033 54.879 54.840 0.011 0.000 0.871 272 L CB -0.187 41.876 42.059 0.006 0.000 1.036 272 L HN 0.247 nan 8.230 nan 0.000 0.459 273 K N 0.000 120.402 120.400 0.003 0.000 2.780 273 K HA 0.000 4.321 4.320 0.001 0.000 0.191 273 K CA 0.000 56.288 56.287 0.002 0.000 0.838 273 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543