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 1s3s_1_B DATA FIRST_RESID 23 DATA SEQUENCE PNRLIVDEAI NEDNSVVSLS QPKMDELQLF RGDTVLLKGK KRREAVCIVL DATA SEQUENCE SDDTCSDEKI RMNRVVRNNL RVRLGDVISI QPCPDVKYGK RIHVLPIDDT DATA SEQUENCE VEGITGNLFE VYLKPYFLEA YRPIRKGDIF LVRGGMRAVE FKVVETDPSP DATA SEQUENCE YCIVAPDTVI HCEGEPIKRE DEEESLNEVG YDDVGGCRKQ LAQIKEMVEL DATA SEQUENCE PLRHPALFKA IGVKPPRGIL LYGPPGTGKT LIARAVANET GAFFFLINGP DATA SEQUENCE EIMSKLAGES ESNLRKAFEE AEKNAPAIIF IDELDAIAPK REKTHGEVER DATA SEQUENCE RIVSQLLTLM DGLKQRAHVI VMAATNRPNS IDPALRRFGR FDREVDIGIP DATA SEQUENCE DATGRLEILQ IHTKNMKLAD DVDLEQVANE THGHVGADLA ALCSEAALQA DATA SEQUENCE IRKKMDLIDL EDETIDAEVM NSLAVTMDDF RWALSQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.303 177.300 0.005 0.000 1.155 23 P CA 0.000 63.102 63.100 0.004 0.000 0.800 23 P CB 0.000 31.702 31.700 0.004 0.000 0.726 24 N N 1.212 119.913 118.700 0.003 0.000 2.696 24 N HA -0.174 4.554 4.740 -0.020 0.000 0.249 24 N C -0.491 175.023 175.510 0.006 0.000 1.090 24 N CA 0.707 53.759 53.050 0.003 0.000 0.716 24 N CB -0.662 37.826 38.487 0.002 0.000 1.020 24 N HN 0.322 nan 8.380 nan 0.000 0.548 25 R N -0.042 120.462 120.500 0.006 0.000 2.523 25 R HA 0.081 4.409 4.340 -0.020 0.000 0.281 25 R C 0.264 176.570 176.300 0.010 0.000 0.969 25 R CA 0.395 56.500 56.100 0.009 0.000 1.093 25 R CB 0.349 30.653 30.300 0.007 0.000 0.917 25 R HN 0.252 nan 8.270 nan 0.000 0.408 26 L N 2.950 124.181 121.223 0.013 0.000 2.332 26 L HA 0.486 4.814 4.340 -0.020 0.000 0.269 26 L C 0.088 176.969 176.870 0.019 0.000 1.016 26 L CA -1.182 53.667 54.840 0.015 0.000 0.809 26 L CB 1.153 43.222 42.059 0.017 0.000 1.280 26 L HN 0.367 nan 8.230 nan 0.000 0.447 27 I N 2.169 122.752 120.570 0.021 0.000 2.353 27 I HA 0.179 4.338 4.170 -0.020 0.000 0.293 27 I C 0.177 176.311 176.117 0.028 0.000 0.992 27 I CA -0.493 60.823 61.300 0.027 0.000 1.268 27 I CB 1.632 39.650 38.000 0.030 0.000 1.387 27 I HN 0.259 nan 8.210 nan 0.000 0.478 28 V N 4.110 124.041 119.914 0.029 0.000 2.555 28 V HA 0.406 4.514 4.120 -0.020 0.000 0.286 28 V C -0.311 175.804 176.094 0.036 0.000 1.044 28 V CA 0.062 62.379 62.300 0.029 0.000 1.026 28 V CB 1.383 33.220 31.823 0.023 0.000 0.981 28 V HN 0.840 nan 8.190 nan 0.000 0.480 29 D N 2.800 123.222 120.400 0.037 0.000 2.808 29 D HA 0.374 5.002 4.640 -0.020 0.000 0.249 29 D C -0.038 176.293 176.300 0.052 0.000 1.151 29 D CA -0.498 53.531 54.000 0.047 0.000 1.089 29 D CB 1.332 42.156 40.800 0.040 0.000 1.295 29 D HN 0.724 nan 8.370 nan 0.000 0.631 30 E N -0.419 119.815 120.200 0.057 0.000 2.391 30 E HA 0.497 4.835 4.350 -0.020 0.000 0.255 30 E C -0.625 176.000 176.600 0.043 0.000 1.187 30 E CA -0.410 56.026 56.400 0.060 0.000 0.941 30 E CB 0.977 30.710 29.700 0.055 0.000 1.010 30 E HN 0.421 nan 8.360 nan 0.000 0.458 31 A N 1.024 123.869 122.820 0.041 0.000 2.311 31 A HA 0.458 4.766 4.320 -0.020 0.000 0.334 31 A C 0.235 177.835 177.584 0.028 0.000 1.139 31 A CA -0.464 51.593 52.037 0.033 0.000 0.830 31 A CB 0.576 19.596 19.000 0.033 0.000 1.234 31 A HN 0.421 nan 8.150 nan 0.000 0.483 32 I N -0.225 120.360 120.570 0.025 0.000 4.338 32 I HA 0.074 4.232 4.170 -0.020 0.000 0.315 32 I C 0.475 176.604 176.117 0.019 0.000 1.262 32 I CA 0.268 61.580 61.300 0.020 0.000 1.298 32 I CB -0.941 37.070 38.000 0.018 0.000 1.257 32 I HN 0.763 nan 8.210 nan 0.000 0.444 33 N N 2.631 121.344 118.700 0.023 0.000 2.399 33 N HA 0.144 4.872 4.740 -0.020 0.000 0.295 33 N C 0.547 176.074 175.510 0.028 0.000 1.048 33 N CA -0.271 52.792 53.050 0.023 0.000 0.886 33 N CB 1.754 40.255 38.487 0.023 0.000 1.185 33 N HN 0.192 nan 8.380 nan 0.000 0.487 34 E N 0.510 120.727 120.200 0.029 0.000 2.463 34 E HA -0.198 4.140 4.350 -0.020 0.000 0.201 34 E C -0.387 176.243 176.600 0.050 0.000 1.045 34 E CA 0.458 56.879 56.400 0.035 0.000 0.872 34 E CB 0.051 29.770 29.700 0.032 0.000 0.797 34 E HN 0.529 nan 8.360 nan 0.000 0.538 35 D N 1.028 121.458 120.400 0.050 0.000 2.458 35 D HA -0.000 4.628 4.640 -0.020 0.000 0.243 35 D C 0.182 176.526 176.300 0.072 0.000 1.146 35 D CA 0.167 54.205 54.000 0.064 0.000 0.877 35 D CB 0.752 41.577 40.800 0.043 0.000 1.176 35 D HN 0.208 nan 8.370 nan 0.000 0.461 36 N N 0.822 119.586 118.700 0.106 0.000 2.148 36 N HA -0.121 4.607 4.740 -0.020 0.000 0.186 36 N C 1.770 177.336 175.510 0.093 0.000 1.031 36 N CA 0.526 53.642 53.050 0.110 0.000 0.848 36 N CB 0.087 38.675 38.487 0.167 0.000 1.005 36 N HN 0.234 nan 8.380 nan 0.000 0.427 37 S N 0.359 116.112 115.700 0.089 0.000 2.440 37 S HA -0.079 4.379 4.470 -0.020 0.000 0.240 37 S C 0.794 175.420 174.600 0.043 0.000 1.014 37 S CA 0.411 58.645 58.200 0.057 0.000 0.980 37 S CB -0.114 63.096 63.200 0.017 0.000 0.775 37 S HN 0.200 nan 8.310 nan 0.000 0.499 38 V N 2.217 122.155 119.914 0.041 0.000 2.743 38 V HA 0.641 4.749 4.120 -0.020 0.000 0.301 38 V C -0.394 175.723 176.094 0.038 0.000 1.057 38 V CA -0.433 61.888 62.300 0.035 0.000 1.006 38 V CB 1.644 33.485 31.823 0.030 0.000 1.024 38 V HN 0.199 nan 8.190 nan 0.000 0.473 39 V N 2.812 122.747 119.914 0.035 0.000 3.078 39 V HA 0.874 4.982 4.120 -0.020 0.000 0.311 39 V C -0.494 175.620 176.094 0.032 0.000 1.138 39 V CA -0.425 61.896 62.300 0.034 0.000 1.007 39 V CB 1.871 33.714 31.823 0.034 0.000 1.045 39 V HN 0.875 nan 8.190 nan 0.000 0.432 40 S N 2.217 117.935 115.700 0.030 0.000 2.548 40 S HA 0.921 5.379 4.470 -0.020 0.000 0.286 40 S C -0.715 173.901 174.600 0.026 0.000 1.098 40 S CA -0.660 57.557 58.200 0.028 0.000 0.930 40 S CB 1.563 64.779 63.200 0.026 0.000 1.070 40 S HN 0.804 nan 8.310 nan 0.000 0.480 41 L N 0.229 121.467 121.223 0.025 0.000 2.223 41 L HA 0.668 4.996 4.340 -0.020 0.000 0.243 41 L C -0.210 176.671 176.870 0.019 0.000 1.105 41 L CA -0.975 53.878 54.840 0.022 0.000 0.943 41 L CB 1.566 43.639 42.059 0.022 0.000 1.542 41 L HN 0.467 nan 8.230 nan 0.000 0.437 42 S N -0.815 114.894 115.700 0.015 0.000 2.608 42 S HA 0.180 4.638 4.470 -0.020 0.000 0.291 42 S C 0.376 174.982 174.600 0.010 0.000 1.146 42 S CA -0.380 57.827 58.200 0.012 0.000 1.043 42 S CB 1.806 65.012 63.200 0.009 0.000 1.037 42 S HN 0.555 nan 8.310 nan 0.000 0.520 43 Q N 2.568 122.374 119.800 0.009 0.000 2.133 43 Q HA -0.081 4.247 4.340 -0.020 0.000 0.208 43 Q C -1.229 174.770 176.000 -0.002 0.000 0.991 43 Q CA 2.400 58.206 55.803 0.005 0.000 0.867 43 Q CB -1.192 27.549 28.738 0.005 0.000 0.911 43 Q HN 0.464 nan 8.270 nan 0.000 0.417 44 P HA -0.152 nan 4.420 nan 0.000 0.216 44 P C 0.865 178.160 177.300 -0.008 0.000 1.150 44 P CA 2.688 65.784 63.100 -0.006 0.000 0.837 44 P CB -0.235 31.464 31.700 -0.002 0.000 0.786 45 K N -0.529 119.869 120.400 -0.003 0.000 2.031 45 K HA -0.027 4.281 4.320 -0.020 0.000 0.205 45 K C 2.071 178.666 176.600 -0.007 0.000 1.049 45 K CA 1.874 58.160 56.287 -0.002 0.000 0.939 45 K CB -1.706 30.797 32.500 0.005 0.000 0.717 45 K HN 0.109 nan 8.250 nan 0.000 0.438 46 M N 1.049 120.646 119.600 -0.005 0.000 2.175 46 M HA -0.114 4.354 4.480 -0.020 0.000 0.264 46 M C 1.519 177.794 176.300 -0.042 0.000 1.063 46 M CA 1.560 56.854 55.300 -0.011 0.000 1.119 46 M CB -0.071 32.533 32.600 0.006 0.000 1.377 46 M HN 0.375 nan 8.290 nan 0.000 0.415 47 D N 0.418 120.794 120.400 -0.040 0.000 2.182 47 D HA -0.173 4.455 4.640 -0.020 0.000 0.201 47 D C 1.602 177.862 176.300 -0.067 0.000 0.986 47 D CA 1.262 55.227 54.000 -0.059 0.000 0.847 47 D CB -0.194 40.582 40.800 -0.040 0.000 0.942 47 D HN 0.519 nan 8.370 nan 0.000 0.467 48 E N -0.313 119.859 120.200 -0.048 0.000 2.347 48 E HA -0.007 4.331 4.350 -0.020 0.000 0.196 48 E C 1.345 177.915 176.600 -0.051 0.000 1.008 48 E CA 0.413 56.787 56.400 -0.043 0.000 0.852 48 E CB 0.184 29.868 29.700 -0.026 0.000 0.783 48 E HN 0.361 nan 8.360 nan 0.000 0.505 49 L N -0.673 120.512 121.223 -0.062 0.000 3.016 49 L HA 0.289 4.617 4.340 -0.020 0.000 0.267 49 L C 0.564 177.363 176.870 -0.117 0.000 1.182 49 L CA -0.339 54.464 54.840 -0.062 0.000 0.997 49 L CB 0.347 42.389 42.059 -0.028 0.000 1.354 49 L HN -0.040 nan 8.230 nan 0.000 0.569 50 Q N 1.311 120.995 119.800 -0.192 0.000 2.460 50 Q HA -0.189 4.139 4.340 -0.020 0.000 0.248 50 Q C -0.439 175.191 176.000 -0.617 0.000 0.847 50 Q CA 0.902 56.461 55.803 -0.407 0.000 1.214 50 Q CB -2.024 26.474 28.738 -0.400 0.000 1.523 50 Q HN 0.616 nan 8.270 nan 0.000 0.602 51 L N 2.058 123.143 121.223 -0.230 0.000 2.418 51 L HA 0.290 4.618 4.340 -0.020 0.000 0.274 51 L C 0.621 177.529 176.870 0.062 0.000 1.135 51 L CA 0.051 54.903 54.840 0.019 0.000 0.870 51 L CB -0.043 42.062 42.059 0.077 0.000 1.154 51 L HN 0.119 nan 8.230 nan 0.000 0.462 52 F N 1.447 121.401 119.950 0.007 0.000 2.397 52 F HA 0.443 4.958 4.527 -0.020 0.000 0.331 52 F C 1.127 176.929 175.800 0.004 0.000 1.090 52 F CA -1.556 56.446 58.000 0.004 0.000 1.065 52 F CB 0.497 39.498 39.000 0.002 0.000 1.184 52 F HN 0.307 nan 8.300 nan 0.000 0.499 53 R N 1.867 122.489 120.500 0.203 0.000 4.234 53 R HA -0.069 4.259 4.340 -0.020 0.000 0.161 53 R C 0.741 177.081 176.300 0.066 0.000 1.947 53 R CA 0.680 56.843 56.100 0.105 0.000 1.541 53 R CB -1.579 28.767 30.300 0.076 0.000 1.253 53 R HN 1.076 nan 8.270 nan 0.000 0.652 54 G N -0.668 108.169 108.800 0.062 0.000 4.226 54 G HA2 -0.151 3.797 3.960 -0.020 0.000 0.220 54 G HA3 -0.151 3.797 3.960 -0.020 0.000 0.220 54 G C -0.256 174.638 174.900 -0.011 0.000 0.817 54 G CA -0.608 44.496 45.100 0.006 0.000 0.879 54 G HN 0.314 nan 8.290 nan 0.000 0.669 55 D N 2.340 122.756 120.400 0.027 0.000 2.571 55 D HA 0.262 4.890 4.640 -0.020 0.000 0.231 55 D C 1.424 177.745 176.300 0.034 0.000 1.133 55 D CA 1.189 55.206 54.000 0.027 0.000 0.862 55 D CB 1.195 42.102 40.800 0.178 0.000 1.179 55 D HN 0.280 nan 8.370 nan 0.000 0.474 56 T N -0.111 114.455 114.554 0.021 0.000 4.309 56 T HA 0.278 4.616 4.350 -0.020 0.000 0.242 56 T C 0.690 175.429 174.700 0.065 0.000 1.142 56 T CA -0.961 61.162 62.100 0.039 0.000 1.042 56 T CB -0.990 67.900 68.868 0.036 0.000 1.366 56 T HN 0.206 nan 8.240 nan 0.000 0.942 57 V N 1.060 121.012 119.914 0.065 0.000 2.901 57 V HA 0.315 4.423 4.120 -0.020 0.000 0.307 57 V C 0.587 176.712 176.094 0.050 0.000 1.084 57 V CA -1.009 61.330 62.300 0.064 0.000 1.184 57 V CB 0.192 32.051 31.823 0.060 0.000 0.941 57 V HN 0.547 nan 8.190 nan 0.000 0.493 58 L N 4.874 126.120 121.223 0.039 0.000 2.334 58 L HA 0.650 4.979 4.340 -0.020 0.000 0.275 58 L C -0.433 176.438 176.870 0.001 0.000 1.036 58 L CA -0.646 54.197 54.840 0.006 0.000 0.807 58 L CB 1.429 43.481 42.059 -0.012 0.000 1.231 58 L HN 0.788 nan 8.230 nan 0.000 0.438 59 L N 4.898 126.113 121.223 -0.014 0.000 2.404 59 L HA 0.460 4.788 4.340 -0.020 0.000 0.272 59 L C -0.293 176.566 176.870 -0.018 0.000 0.980 59 L CA -0.567 54.270 54.840 -0.006 0.000 0.836 59 L CB 2.045 44.108 42.059 0.006 0.000 1.238 59 L HN 0.565 nan 8.230 nan 0.000 0.408 60 K N 1.916 122.307 120.400 -0.014 0.000 2.156 60 K HA 0.872 5.180 4.320 -0.020 0.000 0.250 60 K C -0.470 176.126 176.600 -0.006 0.000 0.955 60 K CA -0.159 56.117 56.287 -0.017 0.000 0.855 60 K CB 2.535 35.023 32.500 -0.019 0.000 1.101 60 K HN 0.750 nan 8.250 nan 0.000 0.434 61 G N 1.703 110.499 108.800 -0.006 0.000 2.726 61 G HA2 0.181 4.129 3.960 -0.020 0.000 0.198 61 G HA3 0.181 4.129 3.960 -0.020 0.000 0.198 61 G C -1.192 173.709 174.900 0.001 0.000 1.195 61 G CA -0.617 44.483 45.100 0.001 0.000 0.951 61 G HN 0.438 nan 8.290 nan 0.000 0.532 62 K N 1.617 122.020 120.400 0.004 0.000 2.518 62 K HA 0.068 4.376 4.320 -0.020 0.000 0.276 62 K C 0.166 176.768 176.600 0.004 0.000 0.974 62 K CA 0.232 56.522 56.287 0.005 0.000 0.986 62 K CB 0.238 32.742 32.500 0.007 0.000 0.901 62 K HN 0.754 nan 8.250 nan 0.000 0.497 63 K N 1.978 122.381 120.400 0.005 0.000 4.480 63 K HA -0.253 4.055 4.320 -0.020 0.000 0.360 63 K C -0.655 175.946 176.600 0.003 0.000 0.700 63 K CA 0.880 57.170 56.287 0.005 0.000 0.814 63 K CB -1.040 31.464 32.500 0.006 0.000 1.994 63 K HN 0.591 nan 8.250 nan 0.000 0.317 64 R N -0.304 120.196 120.500 0.001 0.000 3.322 64 R HA -0.232 4.096 4.340 -0.020 0.000 0.253 64 R C -0.769 175.529 176.300 -0.004 0.000 0.987 64 R CA 1.212 57.311 56.100 -0.002 0.000 0.666 64 R CB -1.229 29.072 30.300 0.001 0.000 1.072 64 R HN 0.624 nan 8.270 nan 0.000 0.447 65 R N 1.193 121.690 120.500 -0.006 0.000 2.575 65 R HA 0.408 4.736 4.340 -0.020 0.000 0.293 65 R C 0.244 176.533 176.300 -0.018 0.000 0.983 65 R CA -0.754 55.341 56.100 -0.008 0.000 0.887 65 R CB 1.712 32.012 30.300 0.000 0.000 1.184 65 R HN 0.553 nan 8.270 nan 0.000 0.445 66 E N 0.881 121.063 120.200 -0.029 0.000 2.450 66 E HA 0.892 5.230 4.350 -0.020 0.000 0.272 66 E C -1.293 175.283 176.600 -0.041 0.000 0.967 66 E CA -1.467 54.903 56.400 -0.050 0.000 0.818 66 E CB 2.268 31.909 29.700 -0.098 0.000 1.401 66 E HN 0.481 nan 8.360 nan 0.000 0.450 67 A N 0.316 123.105 122.820 -0.053 0.000 2.573 67 A HA 0.405 4.713 4.320 -0.020 0.000 0.312 67 A C -1.426 176.148 177.584 -0.017 0.000 1.041 67 A CA -0.767 51.258 52.037 -0.020 0.000 0.880 67 A CB 0.819 19.828 19.000 0.015 0.000 1.249 67 A HN 0.334 nan 8.150 nan 0.000 0.385 68 V N 0.725 120.639 119.914 0.001 0.000 2.439 68 V HA 0.627 4.735 4.120 -0.020 0.000 0.282 68 V C 0.160 176.283 176.094 0.049 0.000 1.039 68 V CA -0.401 61.918 62.300 0.032 0.000 0.913 68 V CB 0.772 32.650 31.823 0.091 0.000 0.983 68 V HN 1.121 nan 8.190 nan 0.000 0.460 69 C N 5.110 124.438 119.300 0.046 0.000 2.985 69 C HA 0.519 4.967 4.460 -0.020 0.000 0.314 69 C C -0.404 174.610 174.990 0.040 0.000 1.215 69 C CA -0.889 58.155 59.018 0.043 0.000 1.414 69 C CB 1.671 29.437 27.740 0.043 0.000 1.842 69 C HN 0.631 nan 8.230 nan 0.000 0.477 70 I N 2.612 123.201 120.570 0.033 0.000 2.452 70 I HA 0.172 4.330 4.170 -0.020 0.000 0.287 70 I C 0.317 176.454 176.117 0.034 0.000 1.079 70 I CA 0.409 61.725 61.300 0.027 0.000 1.387 70 I CB 0.870 38.880 38.000 0.017 0.000 1.404 70 I HN 0.499 nan 8.210 nan 0.000 0.522 71 V N 8.639 128.578 119.914 0.041 0.000 2.364 71 V HA 0.374 4.482 4.120 -0.020 0.000 0.272 71 V C 0.222 176.344 176.094 0.047 0.000 1.036 71 V CA -0.239 62.089 62.300 0.046 0.000 0.880 71 V CB 1.095 32.952 31.823 0.057 0.000 0.991 71 V HN 0.639 nan 8.190 nan 0.000 0.460 72 L N 4.707 125.954 121.223 0.039 0.000 2.926 72 L HA 0.688 5.016 4.340 -0.020 0.000 0.183 72 L C 0.310 177.202 176.870 0.038 0.000 1.766 72 L CA -0.431 54.431 54.840 0.037 0.000 2.062 72 L CB 1.341 43.418 42.059 0.029 0.000 2.755 72 L HN 0.658 nan 8.230 nan 0.000 0.584 73 S N -1.214 114.505 115.700 0.031 0.000 2.537 73 S HA 0.354 4.812 4.470 -0.020 0.000 0.270 73 S C -1.917 172.697 174.600 0.022 0.000 1.142 73 S CA -0.693 57.524 58.200 0.028 0.000 0.870 73 S CB 1.624 64.841 63.200 0.028 0.000 1.112 73 S HN 0.560 nan 8.310 nan 0.000 0.466 74 D N 0.604 121.016 120.400 0.020 0.000 2.547 74 D HA 0.386 5.014 4.640 -0.020 0.000 0.231 74 D C -0.334 175.975 176.300 0.014 0.000 1.099 74 D CA -0.411 53.599 54.000 0.017 0.000 0.901 74 D CB 2.080 42.890 40.800 0.018 0.000 1.478 74 D HN 0.589 nan 8.370 nan 0.000 0.471 75 D N 0.592 120.999 120.400 0.012 0.000 2.262 75 D HA -0.037 4.591 4.640 -0.020 0.000 0.212 75 D C 1.274 177.580 176.300 0.010 0.000 0.964 75 D CA 0.652 54.658 54.000 0.010 0.000 0.875 75 D CB 0.152 40.957 40.800 0.009 0.000 0.996 75 D HN 0.299 nan 8.370 nan 0.000 0.497 76 T N 0.678 115.238 114.554 0.010 0.000 3.148 76 T HA 0.011 4.349 4.350 -0.020 0.000 0.253 76 T C 1.013 175.720 174.700 0.011 0.000 1.134 76 T CA -0.031 62.075 62.100 0.010 0.000 1.051 76 T CB -0.274 68.599 68.868 0.009 0.000 0.959 76 T HN 0.197 nan 8.240 nan 0.000 0.525 77 C N 2.261 121.568 119.300 0.013 0.000 2.539 77 C HA 0.548 4.996 4.460 -0.020 0.000 0.392 77 C C 0.703 175.701 174.990 0.013 0.000 1.269 77 C CA -0.611 58.416 59.018 0.015 0.000 2.250 77 C CB -0.050 27.700 27.740 0.017 0.000 2.584 77 C HN 0.293 nan 8.230 nan 0.000 0.589 78 S N 3.472 119.180 115.700 0.014 0.000 2.525 78 S HA 0.177 4.635 4.470 -0.020 0.000 0.278 78 S C 0.677 175.284 174.600 0.012 0.000 1.234 78 S CA -0.349 57.859 58.200 0.012 0.000 1.058 78 S CB 1.344 64.552 63.200 0.013 0.000 0.983 78 S HN 0.860 nan 8.310 nan 0.000 0.495 79 D N 1.726 122.131 120.400 0.009 0.000 2.280 79 D HA -0.155 4.473 4.640 -0.020 0.000 0.206 79 D C 1.460 177.765 176.300 0.009 0.000 0.988 79 D CA 1.217 55.222 54.000 0.008 0.000 0.886 79 D CB 0.138 40.941 40.800 0.005 0.000 0.914 79 D HN 0.566 nan 8.370 nan 0.000 0.473 80 E N -0.274 119.932 120.200 0.010 0.000 2.452 80 E HA 0.074 4.412 4.350 -0.020 0.000 0.197 80 E C -0.248 176.362 176.600 0.015 0.000 1.022 80 E CA 0.199 56.605 56.400 0.011 0.000 0.890 80 E CB 0.347 30.054 29.700 0.011 0.000 0.918 80 E HN 0.109 nan 8.360 nan 0.000 0.496 81 K N 0.327 120.738 120.400 0.017 0.000 2.123 81 K HA 0.430 4.738 4.320 -0.020 0.000 0.259 81 K C -0.625 175.988 176.600 0.022 0.000 0.960 81 K CA -0.738 55.562 56.287 0.021 0.000 0.872 81 K CB 2.312 34.826 32.500 0.023 0.000 1.079 81 K HN 0.026 nan 8.250 nan 0.000 0.440 82 I N 2.324 122.908 120.570 0.024 0.000 2.420 82 I HA 0.220 4.378 4.170 -0.020 0.000 0.282 82 I C -0.723 175.410 176.117 0.027 0.000 1.019 82 I CA -0.842 60.473 61.300 0.025 0.000 1.130 82 I CB 0.602 38.617 38.000 0.024 0.000 1.262 82 I HN 0.502 nan 8.210 nan 0.000 0.454 83 R N 8.633 129.150 120.500 0.028 0.000 2.345 83 R HA 0.308 4.636 4.340 -0.020 0.000 0.331 83 R C -0.175 176.143 176.300 0.031 0.000 1.067 83 R CA 0.197 56.315 56.100 0.030 0.000 0.962 83 R CB 0.248 30.565 30.300 0.028 0.000 0.987 83 R HN 0.661 nan 8.270 nan 0.000 0.451 84 M N 0.738 120.357 119.600 0.031 0.000 2.755 84 M HA 0.486 4.954 4.480 -0.020 0.000 0.298 84 M C -1.122 175.197 176.300 0.032 0.000 1.251 84 M CA -1.028 54.292 55.300 0.032 0.000 0.817 84 M CB 2.036 34.654 32.600 0.030 0.000 1.760 84 M HN 0.179 nan 8.290 nan 0.000 0.473 85 N N 0.487 119.207 118.700 0.033 0.000 2.483 85 N HA 0.412 5.140 4.740 -0.020 0.000 0.285 85 N C -0.168 175.353 175.510 0.018 0.000 1.210 85 N CA -0.805 52.262 53.050 0.028 0.000 0.931 85 N CB 1.263 39.771 38.487 0.035 0.000 1.220 85 N HN 0.697 nan 8.380 nan 0.000 0.542 86 R N 0.033 120.535 120.500 0.004 0.000 2.159 86 R HA -0.076 4.252 4.340 -0.020 0.000 0.237 86 R C 1.745 178.045 176.300 0.000 0.000 1.131 86 R CA 0.870 56.962 56.100 -0.013 0.000 0.982 86 R CB -0.331 29.948 30.300 -0.036 0.000 0.868 86 R HN 0.362 nan 8.270 nan 0.000 0.453 87 V N 0.226 120.152 119.914 0.020 0.000 2.261 87 V HA -0.242 3.866 4.120 -0.020 0.000 0.246 87 V C 2.367 178.492 176.094 0.052 0.000 1.047 87 V CA 1.770 64.095 62.300 0.042 0.000 1.015 87 V CB -0.407 31.460 31.823 0.075 0.000 0.642 87 V HN 0.091 nan 8.190 nan 0.000 0.446 88 V N -0.357 119.588 119.914 0.052 0.000 2.216 88 V HA -0.286 3.822 4.120 -0.020 0.000 0.243 88 V C 2.468 178.581 176.094 0.031 0.000 1.044 88 V CA 2.344 64.674 62.300 0.049 0.000 0.995 88 V CB -0.885 30.964 31.823 0.044 0.000 0.633 88 V HN 0.394 nan 8.190 nan 0.000 0.446 89 R N 0.221 120.732 120.500 0.019 0.000 2.224 89 R HA -0.314 4.014 4.340 -0.020 0.000 0.251 89 R C 2.223 178.524 176.300 0.001 0.000 1.123 89 R CA 2.800 58.903 56.100 0.006 0.000 0.944 89 R CB -0.646 29.650 30.300 -0.006 0.000 0.910 89 R HN 0.701 nan 8.270 nan 0.000 0.440 90 N N -0.470 118.229 118.700 -0.001 0.000 2.069 90 N HA -0.159 4.569 4.740 -0.020 0.000 0.191 90 N C 1.537 177.051 175.510 0.008 0.000 1.031 90 N CA 1.370 54.418 53.050 -0.004 0.000 0.852 90 N CB -0.277 38.204 38.487 -0.010 0.000 1.018 90 N HN 0.399 nan 8.380 nan 0.000 0.423 91 N N 0.779 119.492 118.700 0.023 0.000 2.223 91 N HA -0.079 4.649 4.740 -0.020 0.000 0.185 91 N C 1.313 176.834 175.510 0.019 0.000 1.016 91 N CA 0.534 53.602 53.050 0.031 0.000 0.863 91 N CB 0.018 38.537 38.487 0.053 0.000 0.983 91 N HN 0.194 nan 8.380 nan 0.000 0.429 92 L N 0.779 122.011 121.223 0.016 0.000 2.599 92 L HA 0.122 4.450 4.340 -0.020 0.000 0.230 92 L C 0.013 176.886 176.870 0.005 0.000 1.141 92 L CA 0.042 54.888 54.840 0.009 0.000 0.877 92 L CB 0.031 42.096 42.059 0.010 0.000 1.009 92 L HN 0.122 nan 8.230 nan 0.000 0.447 93 R N 0.335 120.837 120.500 0.004 0.000 3.251 93 R HA -0.146 4.182 4.340 -0.020 0.000 0.249 93 R C -0.719 175.580 176.300 -0.001 0.000 0.949 93 R CA 0.785 56.885 56.100 0.000 0.000 0.645 93 R CB -2.485 27.817 30.300 0.003 0.000 1.065 93 R HN 0.305 nan 8.270 nan 0.000 0.452 94 V N -2.739 117.172 119.914 -0.005 0.000 3.087 94 V HA 0.788 4.896 4.120 -0.020 0.000 0.306 94 V C 0.151 176.234 176.094 -0.018 0.000 1.187 94 V CA -1.411 60.886 62.300 -0.006 0.000 0.999 94 V CB 3.135 34.960 31.823 0.003 0.000 1.049 94 V HN 0.115 nan 8.190 nan 0.000 0.431 95 R N 1.853 122.341 120.500 -0.021 0.000 2.691 95 R HA 0.660 4.988 4.340 -0.020 0.000 0.259 95 R C -0.480 175.807 176.300 -0.021 0.000 1.048 95 R CA -1.116 54.959 56.100 -0.041 0.000 1.086 95 R CB 1.114 31.384 30.300 -0.051 0.000 1.166 95 R HN 0.852 nan 8.270 nan 0.000 0.526 96 L N 1.269 122.476 121.223 -0.027 0.000 2.562 96 L HA 0.112 4.440 4.340 -0.020 0.000 0.271 96 L C 1.347 178.235 176.870 0.030 0.000 1.167 96 L CA 1.112 55.962 54.840 0.017 0.000 0.917 96 L CB 0.066 42.158 42.059 0.055 0.000 1.187 96 L HN 1.061 nan 8.230 nan 0.000 0.482 97 G N 1.523 110.346 108.800 0.038 0.000 2.380 97 G HA2 -0.184 3.764 3.960 -0.020 0.000 0.197 97 G HA3 -0.184 3.764 3.960 -0.020 0.000 0.197 97 G C 0.126 175.058 174.900 0.054 0.000 1.001 97 G CA -0.468 44.663 45.100 0.051 0.000 0.668 97 G HN 0.552 nan 8.290 nan 0.000 0.483 98 D N -0.103 120.321 120.400 0.039 0.000 2.380 98 D HA 0.538 5.166 4.640 -0.020 0.000 0.254 98 D C 0.315 176.635 176.300 0.032 0.000 1.288 98 D CA -0.010 54.013 54.000 0.039 0.000 1.008 98 D CB 1.473 42.288 40.800 0.026 0.000 1.099 98 D HN 0.204 nan 8.370 nan 0.000 0.537 99 V N 0.791 120.721 119.914 0.027 0.000 2.715 99 V HA 0.501 4.609 4.120 -0.020 0.000 0.310 99 V C -0.572 175.532 176.094 0.016 0.000 1.054 99 V CA -0.641 61.672 62.300 0.021 0.000 0.928 99 V CB 2.241 34.075 31.823 0.018 0.000 1.007 99 V HN 0.326 nan 8.190 nan 0.000 0.437 100 I N 3.401 123.980 120.570 0.015 0.000 2.894 100 I HA 0.537 4.695 4.170 -0.020 0.000 0.302 100 I C -0.425 175.699 176.117 0.011 0.000 1.188 100 I CA -0.406 60.901 61.300 0.012 0.000 1.014 100 I CB 2.822 40.830 38.000 0.013 0.000 1.242 100 I HN 0.700 nan 8.210 nan 0.000 0.430 101 S N 6.958 122.663 115.700 0.008 0.000 2.466 101 S HA 0.420 4.878 4.470 -0.020 0.000 0.313 101 S C -0.155 174.451 174.600 0.010 0.000 1.078 101 S CA -0.610 57.595 58.200 0.008 0.000 1.115 101 S CB 0.299 63.502 63.200 0.006 0.000 1.006 101 S HN 0.541 nan 8.310 nan 0.000 0.487 102 I N 4.077 124.655 120.570 0.014 0.000 2.311 102 I HA 0.166 4.324 4.170 -0.020 0.000 0.297 102 I C 0.084 176.215 176.117 0.023 0.000 1.131 102 I CA -0.167 61.145 61.300 0.019 0.000 1.289 102 I CB 0.158 38.172 38.000 0.023 0.000 1.446 102 I HN 0.808 nan 8.210 nan 0.000 0.524 103 Q N 9.309 129.123 119.800 0.023 0.000 2.293 103 Q HA 0.541 4.869 4.340 -0.020 0.000 0.261 103 Q C -2.618 173.410 176.000 0.047 0.000 0.960 103 Q CA -2.112 53.709 55.803 0.030 0.000 0.882 103 Q CB 1.796 30.547 28.738 0.022 0.000 1.275 103 Q HN 0.377 nan 8.270 nan 0.000 0.445 104 P HA -0.005 nan 4.420 nan 0.000 0.267 104 P C -1.022 176.331 177.300 0.088 0.000 1.205 104 P CA -0.157 62.996 63.100 0.088 0.000 0.765 104 P CB 0.555 32.320 31.700 0.108 0.000 0.828 105 C N 7.862 127.221 119.300 0.099 0.000 2.184 105 C HA 0.336 4.784 4.460 -0.020 0.000 0.328 105 C C -0.764 174.297 174.990 0.118 0.000 1.081 105 C CA -2.018 57.076 59.018 0.126 0.000 1.533 105 C CB -0.373 27.464 27.740 0.163 0.000 1.905 105 C HN 0.561 nan 8.230 nan 0.000 0.439 106 P HA -0.091 nan 4.420 nan 0.000 0.218 106 P C 0.940 178.269 177.300 0.049 0.000 1.152 106 P CA 1.428 64.569 63.100 0.069 0.000 0.826 106 P CB 0.248 31.988 31.700 0.066 0.000 0.790 107 D N 0.153 120.587 120.400 0.058 0.000 2.264 107 D HA -0.070 4.558 4.640 -0.020 0.000 0.208 107 D C 0.263 176.517 176.300 -0.077 0.000 0.966 107 D CA 0.166 54.165 54.000 -0.002 0.000 0.864 107 D CB -0.309 40.492 40.800 0.002 0.000 0.933 107 D HN -0.156 nan 8.370 nan 0.000 0.499 108 V N 2.503 122.392 119.914 -0.042 0.000 2.479 108 V HA -0.082 4.026 4.120 -0.020 0.000 0.284 108 V C 0.341 176.414 176.094 -0.034 0.000 0.981 108 V CA 0.684 62.927 62.300 -0.095 0.000 1.139 108 V CB -0.723 31.135 31.823 0.058 0.000 0.947 108 V HN 0.210 nan 8.190 nan 0.000 0.468 109 K N 4.563 124.925 120.400 -0.064 0.000 2.259 109 K HA 0.559 4.867 4.320 -0.020 0.000 0.252 109 K C -0.725 175.955 176.600 0.134 0.000 0.936 109 K CA -1.133 55.195 56.287 0.068 0.000 0.810 109 K CB 1.191 33.695 32.500 0.007 0.000 1.143 109 K HN 0.226 nan 8.250 nan 0.000 0.427 110 Y N 1.162 121.441 120.300 -0.035 0.000 3.149 110 Y HA -0.046 4.492 4.550 -0.020 0.000 0.347 110 Y C 1.349 177.228 175.900 -0.035 0.000 1.272 110 Y CA 1.286 59.380 58.100 -0.009 0.000 1.539 110 Y CB 0.009 38.480 38.460 0.019 0.000 1.244 110 Y HN 0.871 nan 8.280 nan 0.000 0.636 111 G N 1.876 110.720 108.800 0.074 0.000 2.434 111 G HA2 0.466 4.414 3.960 -0.020 0.000 0.330 111 G HA3 0.466 4.414 3.960 -0.020 0.000 0.330 111 G C 0.093 175.010 174.900 0.028 0.000 1.155 111 G CA -0.816 44.294 45.100 0.017 0.000 0.917 111 G HN 0.644 nan 8.290 nan 0.000 0.493 112 K N -0.249 120.162 120.400 0.019 0.000 2.262 112 K HA 0.213 4.521 4.320 -0.020 0.000 0.200 112 K C 0.715 177.339 176.600 0.041 0.000 1.058 112 K CA 0.482 56.786 56.287 0.029 0.000 0.974 112 K CB 0.481 32.995 32.500 0.025 0.000 0.910 112 K HN 0.335 nan 8.250 nan 0.000 0.484 113 R N 0.564 121.096 120.500 0.054 0.000 2.739 113 R HA 0.540 4.868 4.340 -0.020 0.000 0.271 113 R C -1.241 175.135 176.300 0.127 0.000 1.010 113 R CA -0.759 55.420 56.100 0.131 0.000 0.897 113 R CB 2.271 32.699 30.300 0.214 0.000 1.236 113 R HN 0.074 nan 8.270 nan 0.000 0.466 114 I N -2.445 118.268 120.570 0.238 0.000 2.775 114 I HA 0.457 4.615 4.170 -0.020 0.000 0.295 114 I C -1.291 175.078 176.117 0.420 0.000 1.287 114 I CA -0.875 60.551 61.300 0.210 0.000 1.029 114 I CB 2.687 40.700 38.000 0.023 0.000 1.282 114 I HN 0.582 nan 8.210 nan 0.000 0.426 115 H N 4.891 123.995 119.070 0.055 0.000 2.646 115 H HA 0.671 5.215 4.556 -0.020 0.000 0.328 115 H C -0.744 174.651 175.328 0.112 0.000 0.998 115 H CA -1.057 55.038 56.048 0.078 0.000 1.225 115 H CB 2.601 32.372 29.762 0.015 0.000 1.457 115 H HN 0.649 nan 8.280 nan 0.000 0.505 116 V N 1.888 121.946 119.914 0.240 0.000 2.962 116 V HA 0.578 4.686 4.120 -0.020 0.000 0.313 116 V C -1.361 174.879 176.094 0.244 0.000 1.099 116 V CA -0.876 61.579 62.300 0.259 0.000 0.971 116 V CB 2.605 34.623 31.823 0.325 0.000 1.028 116 V HN 0.457 nan 8.190 nan 0.000 0.430 117 L N 3.847 125.246 121.223 0.294 0.000 2.408 117 L HA 0.686 5.014 4.340 -0.020 0.000 0.268 117 L C -2.631 174.435 176.870 0.327 0.000 0.986 117 L CA -1.721 53.291 54.840 0.287 0.000 0.820 117 L CB 2.602 44.757 42.059 0.160 0.000 1.303 117 L HN 0.610 nan 8.230 nan 0.000 0.411 118 P HA 0.191 nan 4.420 nan 0.000 0.271 118 P C -0.395 176.794 177.300 -0.185 0.000 1.216 118 P CA -0.178 62.790 63.100 -0.221 0.000 0.776 118 P CB 1.043 32.635 31.700 -0.181 0.000 0.881 119 I N 3.203 123.595 120.570 -0.298 0.000 2.322 119 I HA -0.013 4.145 4.170 -0.020 0.000 0.292 119 I C 1.573 177.585 176.117 -0.175 0.000 1.060 119 I CA -0.172 61.014 61.300 -0.189 0.000 1.309 119 I CB 0.403 38.288 38.000 -0.193 0.000 1.415 119 I HN 0.396 nan 8.210 nan 0.000 0.492 120 D N 4.692 125.026 120.400 -0.110 0.000 2.978 120 D HA -0.414 4.214 4.640 -0.020 0.000 0.235 120 D C 1.317 177.556 176.300 -0.101 0.000 1.081 120 D CA 2.433 56.380 54.000 -0.088 0.000 0.925 120 D CB -0.662 40.104 40.800 -0.058 0.000 1.070 120 D HN 0.757 nan 8.370 nan 0.000 0.494 121 D N -0.942 119.400 120.400 -0.097 0.000 2.315 121 D HA -0.167 4.461 4.640 -0.020 0.000 0.211 121 D C 1.701 177.928 176.300 -0.122 0.000 0.977 121 D CA 2.228 56.171 54.000 -0.095 0.000 0.894 121 D CB -0.929 39.820 40.800 -0.085 0.000 0.910 121 D HN 0.604 nan 8.370 nan 0.000 0.490 122 T N -3.751 110.700 114.554 -0.172 0.000 3.069 122 T HA 0.286 4.624 4.350 -0.020 0.000 0.252 122 T C 1.404 175.964 174.700 -0.233 0.000 1.053 122 T CA -0.127 61.840 62.100 -0.222 0.000 0.964 122 T CB 0.353 69.032 68.868 -0.314 0.000 1.005 122 T HN 0.103 nan 8.240 nan 0.000 0.532 123 V N 1.104 120.910 119.914 -0.179 0.000 3.539 123 V HA 0.174 4.282 4.120 -0.020 0.000 0.262 123 V C 0.794 176.846 176.094 -0.070 0.000 1.381 123 V CA -0.198 62.022 62.300 -0.134 0.000 1.060 123 V CB 0.289 32.038 31.823 -0.124 0.000 0.842 123 V HN 0.673 nan 8.190 nan 0.000 0.445 124 E N 1.633 121.793 120.200 -0.067 0.000 2.729 124 E HA 0.265 4.603 4.350 -0.020 0.000 0.246 124 E C 0.998 177.578 176.600 -0.032 0.000 0.984 124 E CA 0.990 57.365 56.400 -0.041 0.000 0.951 124 E CB -0.029 29.646 29.700 -0.042 0.000 0.914 124 E HN 0.389 nan 8.360 nan 0.000 0.509 125 G N 3.918 112.708 108.800 -0.017 0.000 3.180 125 G HA2 -0.215 3.733 3.960 -0.020 0.000 0.197 125 G HA3 -0.215 3.733 3.960 -0.020 0.000 0.197 125 G C 0.286 175.190 174.900 0.006 0.000 1.149 125 G CA -0.207 44.888 45.100 -0.008 0.000 0.847 125 G HN 0.809 nan 8.290 nan 0.000 0.469 126 I N 0.422 121.000 120.570 0.013 0.000 2.440 126 I HA 0.823 4.981 4.170 -0.020 0.000 0.294 126 I C -0.065 176.078 176.117 0.043 0.000 0.995 126 I CA -0.428 60.895 61.300 0.039 0.000 1.306 126 I CB 1.972 40.017 38.000 0.074 0.000 1.407 126 I HN 0.116 nan 8.210 nan 0.000 0.501 127 T N 3.170 117.752 114.554 0.048 0.000 2.888 127 T HA 0.817 5.155 4.350 -0.020 0.000 0.288 127 T C -0.173 174.564 174.700 0.061 0.000 1.063 127 T CA 0.414 62.542 62.100 0.048 0.000 1.010 127 T CB 1.332 70.219 68.868 0.032 0.000 1.214 127 T HN 1.498 nan 8.240 nan 0.000 0.533 128 G N 1.611 110.448 108.800 0.061 0.000 2.631 128 G HA2 -0.145 3.803 3.960 -0.020 0.000 0.504 128 G HA3 -0.145 3.803 3.960 -0.020 0.000 0.504 128 G C -0.604 174.354 174.900 0.097 0.000 1.306 128 G CA -0.561 44.579 45.100 0.066 0.000 0.897 128 G HN 0.934 nan 8.290 nan 0.000 0.520 129 N N 0.123 118.883 118.700 0.099 0.000 2.420 129 N HA 0.325 5.053 4.740 -0.020 0.000 0.262 129 N C 1.908 177.531 175.510 0.187 0.000 1.144 129 N CA -0.440 52.696 53.050 0.142 0.000 0.952 129 N CB 0.278 38.846 38.487 0.136 0.000 1.081 129 N HN 0.468 nan 8.380 nan 0.000 0.480 130 L N 3.641 125.027 121.223 0.272 0.000 2.072 130 L HA -0.131 4.197 4.340 -0.020 0.000 0.205 130 L C 2.017 179.103 176.870 0.360 0.000 1.079 130 L CA 0.794 55.882 54.840 0.414 0.000 0.752 130 L CB -0.463 41.919 42.059 0.539 0.000 0.906 130 L HN 0.587 nan 8.230 nan 0.000 0.436 131 F N 1.661 121.697 119.950 0.144 0.000 2.063 131 F HA -0.321 4.194 4.527 -0.020 0.000 0.298 131 F C 2.426 178.268 175.800 0.069 0.000 1.105 131 F CA 2.111 60.160 58.000 0.083 0.000 1.215 131 F CB -0.331 38.690 39.000 0.034 0.000 0.972 131 F HN 0.126 nan 8.300 nan 0.000 0.483 132 E N -0.696 119.514 120.200 0.017 0.000 2.085 132 E HA -0.186 4.152 4.350 -0.020 0.000 0.194 132 E C 2.230 178.732 176.600 -0.163 0.000 0.994 132 E CA 1.695 58.030 56.400 -0.109 0.000 0.801 132 E CB -0.403 29.298 29.700 0.002 0.000 0.743 132 E HN 0.353 nan 8.360 nan 0.000 0.453 133 V N -0.271 119.554 119.914 -0.148 0.000 2.599 133 V HA -0.125 3.983 4.120 -0.020 0.000 0.245 133 V C 1.253 177.068 176.094 -0.466 0.000 1.046 133 V CA 1.379 63.477 62.300 -0.336 0.000 1.065 133 V CB -0.269 31.272 31.823 -0.470 0.000 0.703 133 V HN 0.204 nan 8.190 nan 0.000 0.464 134 Y N -1.625 118.692 120.300 0.028 0.000 2.583 134 Y HA 0.250 4.788 4.550 -0.020 0.000 0.270 134 Y C 2.108 178.014 175.900 0.010 0.000 1.113 134 Y CA -0.042 58.094 58.100 0.061 0.000 1.307 134 Y CB -0.598 38.000 38.460 0.230 0.000 1.369 134 Y HN -0.086 nan 8.280 nan 0.000 0.506 135 L N 1.005 122.323 121.223 0.159 0.000 2.013 135 L HA -0.248 4.080 4.340 -0.020 0.000 0.212 135 L C 2.183 179.067 176.870 0.023 0.000 1.073 135 L CA 1.875 56.803 54.840 0.147 0.000 0.753 135 L CB -1.317 40.912 42.059 0.283 0.000 0.890 135 L HN 0.281 nan 8.230 nan 0.000 0.432 136 K N -0.082 120.087 120.400 -0.385 0.000 1.969 136 K HA -0.179 4.129 4.320 -0.020 0.000 0.216 136 K C -0.143 176.375 176.600 -0.136 0.000 1.048 136 K CA 1.903 57.955 56.287 -0.391 0.000 0.948 136 K CB -0.983 31.173 32.500 -0.573 0.000 0.726 136 K HN 0.229 nan 8.250 nan 0.000 0.442 137 P HA -0.154 nan 4.420 nan 0.000 0.223 137 P C 0.699 177.988 177.300 -0.019 0.000 1.144 137 P CA 1.009 64.074 63.100 -0.058 0.000 0.783 137 P CB -0.031 31.637 31.700 -0.052 0.000 0.771 138 Y N -1.024 119.164 120.300 -0.187 0.000 2.286 138 Y HA -0.026 4.512 4.550 -0.020 0.000 0.293 138 Y C 1.689 177.335 175.900 -0.422 0.000 1.124 138 Y CA 1.312 59.217 58.100 -0.325 0.000 1.178 138 Y CB -0.518 37.659 38.460 -0.470 0.000 1.010 138 Y HN -0.168 nan 8.280 nan 0.000 0.536 139 F N -0.865 118.983 119.950 -0.170 0.000 2.582 139 F HA 0.155 4.671 4.527 -0.019 0.000 0.290 139 F C 0.575 176.224 175.800 -0.251 0.000 1.115 139 F CA -0.388 57.442 58.000 -0.284 0.000 1.445 139 F CB -0.685 38.205 39.000 -0.184 0.000 1.126 139 F HN -0.202 nan 8.300 nan 0.000 0.574 140 L N 2.648 123.856 121.223 -0.025 0.000 2.822 140 L HA -0.190 4.138 4.340 -0.020 0.000 0.288 140 L C 0.882 177.674 176.870 -0.131 0.000 1.182 140 L CA 0.050 54.843 54.840 -0.078 0.000 0.936 140 L CB -0.873 41.143 42.059 -0.071 0.000 1.269 140 L HN 0.422 nan 8.230 nan 0.000 0.476 141 E N 2.432 122.513 120.200 -0.198 0.000 2.257 141 E HA -0.342 3.996 4.350 -0.020 0.000 0.224 141 E C 0.910 177.384 176.600 -0.210 0.000 1.286 141 E CA 0.523 56.769 56.400 -0.257 0.000 0.716 141 E CB -1.079 28.566 29.700 -0.092 0.000 1.159 141 E HN 0.800 nan 8.360 nan 0.000 0.367 142 A N -0.512 122.149 122.820 -0.266 0.000 2.127 142 A HA 0.196 4.504 4.320 -0.020 0.000 0.204 142 A C 0.307 177.881 177.584 -0.016 0.000 1.243 142 A CA 0.368 52.333 52.037 -0.120 0.000 0.887 142 A CB 0.215 19.106 19.000 -0.182 0.000 0.933 142 A HN 0.394 nan 8.150 nan 0.000 0.479 143 Y N -0.066 120.167 120.300 -0.111 0.000 3.305 143 Y HA -0.199 4.339 4.550 -0.020 0.000 0.209 143 Y C 0.337 176.142 175.900 -0.158 0.000 1.354 143 Y CA 0.448 58.438 58.100 -0.183 0.000 1.392 143 Y CB -2.154 36.190 38.460 -0.192 0.000 1.446 143 Y HN 0.398 nan 8.280 nan 0.000 0.553 144 R N 2.196 122.675 120.500 -0.034 0.000 2.316 144 R HA 0.252 4.580 4.340 -0.020 0.000 0.314 144 R C -2.303 173.984 176.300 -0.022 0.000 1.069 144 R CA -1.479 54.602 56.100 -0.032 0.000 0.959 144 R CB 0.483 30.743 30.300 -0.067 0.000 0.987 144 R HN 0.051 nan 8.270 nan 0.000 0.446 145 P HA 0.148 nan 4.420 nan 0.000 0.293 145 P C -0.666 176.657 177.300 0.038 0.000 1.313 145 P CA -0.161 62.945 63.100 0.009 0.000 0.787 145 P CB 0.648 32.366 31.700 0.030 0.000 0.910 146 I N 0.620 121.213 120.570 0.039 0.000 2.569 146 I HA 0.650 4.808 4.170 -0.020 0.000 0.296 146 I C -0.243 175.942 176.117 0.113 0.000 1.028 146 I CA -1.349 59.987 61.300 0.060 0.000 1.082 146 I CB 2.846 40.852 38.000 0.009 0.000 1.264 146 I HN 0.103 nan 8.210 nan 0.000 0.429 147 R N 3.144 123.713 120.500 0.114 0.000 2.606 147 R HA 0.448 4.776 4.340 -0.020 0.000 0.249 147 R C -0.500 175.869 176.300 0.116 0.000 1.127 147 R CA -0.778 55.391 56.100 0.115 0.000 1.133 147 R CB 1.361 31.678 30.300 0.029 0.000 1.243 147 R HN 0.725 nan 8.270 nan 0.000 0.558 148 K N -0.735 119.724 120.400 0.099 0.000 2.126 148 K HA 0.252 4.560 4.320 -0.020 0.000 0.257 148 K C 0.697 177.352 176.600 0.091 0.000 1.007 148 K CA 1.117 57.460 56.287 0.094 0.000 0.928 148 K CB 0.212 32.755 32.500 0.073 0.000 1.013 148 K HN 0.675 nan 8.250 nan 0.000 0.473 149 G N 1.531 110.390 108.800 0.099 0.000 2.343 149 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.264 149 G HA3 -0.318 3.630 3.960 -0.020 0.000 0.264 149 G C -0.080 174.891 174.900 0.118 0.000 0.989 149 G CA 0.812 45.967 45.100 0.092 0.000 0.627 149 G HN 0.712 nan 8.290 nan 0.000 0.549 150 D N 0.282 120.771 120.400 0.149 0.000 2.443 150 D HA 0.382 5.010 4.640 -0.020 0.000 0.234 150 D C 0.911 177.366 176.300 0.259 0.000 1.172 150 D CA 0.519 54.632 54.000 0.188 0.000 0.878 150 D CB 0.444 41.368 40.800 0.208 0.000 1.204 150 D HN 0.373 nan 8.370 nan 0.000 0.453 151 I N 2.472 123.174 120.570 0.220 0.000 2.418 151 I HA 0.281 4.439 4.170 -0.020 0.000 0.287 151 I C -0.610 175.633 176.117 0.210 0.000 1.008 151 I CA -0.941 60.447 61.300 0.146 0.000 1.104 151 I CB 0.777 38.789 38.000 0.020 0.000 1.264 151 I HN 0.166 nan 8.210 nan 0.000 0.438 152 F N 5.746 125.753 119.950 0.095 0.000 2.556 152 F HA 0.788 5.303 4.527 -0.020 0.000 0.327 152 F C -1.143 174.629 175.800 -0.047 0.000 1.059 152 F CA -1.687 56.345 58.000 0.052 0.000 0.953 152 F CB 0.872 39.948 39.000 0.127 0.000 1.227 152 F HN 0.183 nan 8.300 nan 0.000 0.478 153 L N 2.498 123.708 121.223 -0.022 0.000 2.313 153 L HA 0.746 5.074 4.340 -0.020 0.000 0.283 153 L C -1.194 175.533 176.870 -0.238 0.000 1.013 153 L CA -0.700 54.039 54.840 -0.168 0.000 0.816 153 L CB 1.666 43.665 42.059 -0.101 0.000 1.236 153 L HN 0.593 nan 8.230 nan 0.000 0.419 154 V N 5.646 125.396 119.914 -0.273 0.000 2.378 154 V HA 0.577 4.685 4.120 -0.020 0.000 0.288 154 V C 0.121 176.173 176.094 -0.070 0.000 1.016 154 V CA -0.794 61.373 62.300 -0.223 0.000 0.840 154 V CB 1.364 33.121 31.823 -0.110 0.000 0.994 154 V HN 0.665 nan 8.190 nan 0.000 0.431 155 R N 2.725 123.241 120.500 0.027 0.000 2.500 155 R HA 0.824 5.152 4.340 -0.020 0.000 0.277 155 R C 0.310 176.737 176.300 0.211 0.000 1.026 155 R CA -0.163 55.989 56.100 0.086 0.000 1.058 155 R CB 1.812 32.140 30.300 0.047 0.000 1.078 155 R HN 1.037 nan 8.270 nan 0.000 0.509 156 G N -1.241 107.695 108.800 0.226 0.000 2.312 156 G HA2 0.292 4.240 3.960 -0.020 0.000 0.347 156 G HA3 0.292 4.240 3.960 -0.020 0.000 0.347 156 G C 0.145 175.151 174.900 0.178 0.000 1.564 156 G CA -0.012 45.191 45.100 0.170 0.000 0.981 156 G HN 0.819 nan 8.290 nan 0.000 0.678 157 G N 0.117 108.947 108.800 0.050 0.000 2.160 157 G HA2 -0.030 3.918 3.960 -0.020 0.000 0.251 157 G HA3 -0.030 3.918 3.960 -0.020 0.000 0.251 157 G C 1.021 175.962 174.900 0.068 0.000 1.008 157 G CA 0.993 46.120 45.100 0.044 0.000 0.724 157 G HN 2.188 nan 8.290 nan 0.000 0.514 158 M N -2.693 116.945 119.600 0.064 0.000 2.879 158 M HA -0.193 4.275 4.480 -0.020 0.000 0.210 158 M C 0.634 176.963 176.300 0.048 0.000 0.550 158 M CA 2.110 57.440 55.300 0.049 0.000 0.732 158 M CB -1.896 30.721 32.600 0.029 0.000 2.662 158 M HN 1.191 nan 8.290 nan 0.000 0.516 159 R N -0.867 119.674 120.500 0.067 0.000 2.756 159 R HA 0.907 5.235 4.340 -0.020 0.000 0.273 159 R C -1.439 174.867 176.300 0.011 0.000 1.030 159 R CA -0.588 55.527 56.100 0.026 0.000 0.887 159 R CB 1.512 31.815 30.300 0.005 0.000 1.274 159 R HN 0.271 nan 8.270 nan 0.000 0.461 160 A N 1.212 123.984 122.820 -0.080 0.000 2.410 160 A HA 0.548 4.856 4.320 -0.020 0.000 0.289 160 A C -0.726 176.677 177.584 -0.302 0.000 1.200 160 A CA -0.730 51.218 52.037 -0.148 0.000 0.751 160 A CB 1.288 20.224 19.000 -0.106 0.000 1.161 160 A HN 0.374 nan 8.150 nan 0.000 0.459 161 V N 2.234 121.825 119.914 -0.537 0.000 2.775 161 V HA 0.206 4.314 4.120 -0.020 0.000 0.299 161 V C 0.411 176.090 176.094 -0.691 0.000 1.062 161 V CA -0.080 61.790 62.300 -0.718 0.000 1.063 161 V CB 1.242 32.385 31.823 -1.133 0.000 0.994 161 V HN 0.887 nan 8.190 nan 0.000 0.483 162 E N 2.716 122.498 120.200 -0.697 0.000 2.166 162 E HA 0.538 4.876 4.350 -0.020 0.000 0.275 162 E C -1.541 174.567 176.600 -0.820 0.000 0.941 162 E CA -0.351 55.688 56.400 -0.601 0.000 0.784 162 E CB 1.741 31.217 29.700 -0.373 0.000 1.115 162 E HN 0.477 nan 8.360 nan 0.000 0.399 163 F N 1.785 121.335 119.950 -0.665 0.000 2.532 163 F HA 0.350 4.865 4.527 -0.020 0.000 0.321 163 F C 0.095 175.604 175.800 -0.484 0.000 1.089 163 F CA -1.012 56.603 58.000 -0.641 0.000 0.926 163 F CB 1.661 40.101 39.000 -0.934 0.000 1.168 163 F HN 0.148 nan 8.300 nan 0.000 0.459 164 K N 2.158 122.596 120.400 0.064 0.000 2.235 164 K HA 0.596 4.904 4.320 -0.020 0.000 0.266 164 K C -1.556 175.195 176.600 0.252 0.000 0.980 164 K CA -0.421 55.942 56.287 0.126 0.000 0.849 164 K CB 1.203 33.747 32.500 0.074 0.000 1.098 164 K HN 0.408 nan 8.250 nan 0.000 0.445 165 V N 6.527 126.630 119.914 0.316 0.000 2.405 165 V HA 0.066 4.174 4.120 -0.020 0.000 0.264 165 V C 0.974 177.176 176.094 0.180 0.000 1.048 165 V CA -0.105 62.374 62.300 0.298 0.000 0.966 165 V CB 0.662 32.661 31.823 0.293 0.000 1.015 165 V HN 0.745 nan 8.190 nan 0.000 0.477 166 V N 0.836 120.844 119.914 0.156 0.000 3.643 166 V HA 0.601 4.709 4.120 -0.020 0.000 0.280 166 V C 0.459 176.579 176.094 0.043 0.000 1.351 166 V CA 0.874 63.233 62.300 0.098 0.000 1.073 166 V CB -0.395 31.487 31.823 0.099 0.000 0.863 166 V HN 0.858 nan 8.190 nan 0.000 0.436 167 E N -0.548 119.672 120.200 0.034 0.000 2.354 167 E HA 0.683 5.021 4.350 -0.020 0.000 0.283 167 E C -0.631 175.929 176.600 -0.067 0.000 0.938 167 E CA -0.000 56.337 56.400 -0.105 0.000 0.777 167 E CB 1.516 30.971 29.700 -0.408 0.000 1.222 167 E HN 0.413 nan 8.360 nan 0.000 0.423 168 T N 0.140 114.647 114.554 -0.079 0.000 2.896 168 T HA 0.750 5.088 4.350 -0.020 0.000 0.297 168 T C -1.387 173.277 174.700 -0.059 0.000 1.108 168 T CA -0.614 61.466 62.100 -0.035 0.000 1.004 168 T CB 1.903 70.777 68.868 0.011 0.000 1.159 168 T HN 0.595 nan 8.240 nan 0.000 0.499 169 D N 1.409 121.787 120.400 -0.037 0.000 2.312 169 D HA 0.353 4.981 4.640 -0.020 0.000 0.229 169 D C -2.923 173.364 176.300 -0.022 0.000 1.337 169 D CA -1.031 52.948 54.000 -0.036 0.000 0.964 169 D CB 1.126 41.904 40.800 -0.037 0.000 1.456 169 D HN 0.066 nan 8.370 nan 0.000 0.547 170 P HA -0.032 nan 4.420 nan 0.000 0.267 170 P C -0.024 177.245 177.300 -0.051 0.000 1.175 170 P CA 0.226 63.291 63.100 -0.058 0.000 0.763 170 P CB 0.658 32.300 31.700 -0.097 0.000 0.795 171 S N 4.806 120.481 115.700 -0.042 0.000 2.618 171 S HA 0.081 4.539 4.470 -0.020 0.000 0.254 171 S C -1.164 173.474 174.600 0.062 0.000 1.284 171 S CA -0.288 57.913 58.200 0.001 0.000 0.975 171 S CB -1.007 62.198 63.200 0.008 0.000 1.022 171 S HN 0.475 nan 8.310 nan 0.000 0.571 172 P HA -0.238 nan 4.420 nan 0.000 0.227 172 P C -0.312 177.286 177.300 0.496 0.000 0.769 172 P CA 2.524 65.836 63.100 0.353 0.000 1.092 172 P CB -0.615 31.378 31.700 0.488 0.000 0.570 173 Y N -4.752 115.552 120.300 0.006 0.000 2.744 173 Y HA 0.689 5.227 4.550 -0.020 0.000 0.330 173 Y C -0.364 175.535 175.900 -0.002 0.000 1.263 173 Y CA -1.267 56.836 58.100 0.005 0.000 1.065 173 Y CB 0.992 39.459 38.460 0.011 0.000 1.306 173 Y HN 0.366 nan 8.280 nan 0.000 0.459 174 C N -0.326 119.008 119.300 0.057 0.000 3.176 174 C HA 0.701 5.149 4.460 -0.020 0.000 0.343 174 C C -1.868 173.096 174.990 -0.043 0.000 1.332 174 C CA -1.244 57.746 59.018 -0.047 0.000 1.200 174 C CB 0.781 28.487 27.740 -0.056 0.000 1.440 174 C HN 0.924 nan 8.230 nan 0.000 0.458 175 I N 2.309 122.820 120.570 -0.097 0.000 2.354 175 I HA 0.378 4.536 4.170 -0.020 0.000 0.286 175 I C 0.099 176.083 176.117 -0.223 0.000 1.007 175 I CA -0.644 60.559 61.300 -0.162 0.000 1.167 175 I CB 1.674 39.516 38.000 -0.263 0.000 1.320 175 I HN 0.605 nan 8.210 nan 0.000 0.458 176 V N 6.324 126.105 119.914 -0.223 0.000 2.475 176 V HA 0.131 4.239 4.120 -0.020 0.000 0.292 176 V C 0.878 176.802 176.094 -0.283 0.000 1.003 176 V CA 0.164 62.289 62.300 -0.291 0.000 1.120 176 V CB 0.091 31.601 31.823 -0.522 0.000 0.937 176 V HN 0.844 nan 8.190 nan 0.000 0.476 177 A N 8.262 130.955 122.820 -0.210 0.000 2.313 177 A HA 0.817 5.125 4.320 -0.020 0.000 0.323 177 A C -1.287 176.211 177.584 -0.145 0.000 1.133 177 A CA -1.727 50.197 52.037 -0.190 0.000 0.847 177 A CB 1.035 20.149 19.000 0.190 0.000 1.308 177 A HN 0.605 nan 8.150 nan 0.000 0.475 178 P HA -0.080 nan 4.420 nan 0.000 0.236 178 P C -0.327 176.967 177.300 -0.011 0.000 1.172 178 P CA 1.390 64.441 63.100 -0.082 0.000 0.759 178 P CB 0.066 31.724 31.700 -0.070 0.000 0.843 179 D N -1.916 118.495 120.400 0.019 0.000 2.449 179 D HA 0.024 4.652 4.640 -0.020 0.000 0.210 179 D C 0.164 176.473 176.300 0.015 0.000 1.094 179 D CA 0.276 54.294 54.000 0.030 0.000 0.846 179 D CB 0.029 40.864 40.800 0.059 0.000 1.003 179 D HN 0.008 nan 8.370 nan 0.000 0.504 180 T N 1.206 115.756 114.554 -0.007 0.000 2.916 180 T HA 0.195 4.533 4.350 -0.020 0.000 0.303 180 T C 0.380 175.059 174.700 -0.035 0.000 1.025 180 T CA -0.232 61.851 62.100 -0.028 0.000 1.142 180 T CB 1.443 70.255 68.868 -0.093 0.000 0.947 180 T HN -0.216 nan 8.240 nan 0.000 0.544 181 V N 4.706 124.609 119.914 -0.018 0.000 2.649 181 V HA 0.372 4.480 4.120 -0.020 0.000 0.292 181 V C 0.348 176.394 176.094 -0.080 0.000 1.055 181 V CA -0.484 61.779 62.300 -0.061 0.000 1.023 181 V CB 1.021 32.828 31.823 -0.026 0.000 0.992 181 V HN 0.732 nan 8.190 nan 0.000 0.480 182 I N 4.205 124.635 120.570 -0.233 0.000 2.410 182 I HA 0.395 4.553 4.170 -0.020 0.000 0.286 182 I C -0.409 175.410 176.117 -0.498 0.000 1.009 182 I CA -0.441 60.721 61.300 -0.229 0.000 1.111 182 I CB 1.074 39.052 38.000 -0.038 0.000 1.262 182 I HN 0.601 nan 8.210 nan 0.000 0.443 183 H N 5.086 123.986 119.070 -0.284 0.000 2.467 183 H HA 0.315 4.859 4.556 -0.020 0.000 0.326 183 H C -0.835 174.359 175.328 -0.223 0.000 1.094 183 H CA -0.455 55.376 56.048 -0.361 0.000 1.253 183 H CB 2.150 31.514 29.762 -0.663 0.000 1.439 183 H HN 0.540 nan 8.280 nan 0.000 0.479 184 C N 4.248 123.482 119.300 -0.110 0.000 3.075 184 C HA 0.141 4.589 4.460 -0.020 0.000 0.262 184 C C 0.375 175.377 174.990 0.019 0.000 1.371 184 C CA -0.854 58.162 59.018 -0.003 0.000 1.594 184 C CB -1.328 26.424 27.740 0.020 0.000 1.849 184 C HN 0.795 nan 8.230 nan 0.000 0.475 185 E N 0.275 120.492 120.200 0.027 0.000 2.459 185 E HA 0.173 4.511 4.350 -0.020 0.000 0.264 185 E C 1.445 178.074 176.600 0.050 0.000 1.055 185 E CA 0.514 56.932 56.400 0.031 0.000 0.957 185 E CB 0.530 30.252 29.700 0.038 0.000 0.952 185 E HN 0.687 nan 8.360 nan 0.000 0.448 186 G N 1.992 110.815 108.800 0.038 0.000 2.843 186 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.205 186 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.205 186 G C 0.009 174.935 174.900 0.043 0.000 1.160 186 G CA 0.360 45.484 45.100 0.041 0.000 0.819 186 G HN 0.356 nan 8.290 nan 0.000 0.516 187 E N -0.063 120.167 120.200 0.051 0.000 2.260 187 E HA 0.227 4.565 4.350 -0.020 0.000 0.266 187 E C -2.855 173.772 176.600 0.044 0.000 0.887 187 E CA -1.839 54.587 56.400 0.042 0.000 0.777 187 E CB 2.795 32.515 29.700 0.033 0.000 1.205 187 E HN -0.063 nan 8.360 nan 0.000 0.414 188 P HA 0.127 nan 4.420 nan 0.000 0.276 188 P C 0.029 177.330 177.300 0.002 0.000 1.264 188 P CA 0.004 63.110 63.100 0.011 0.000 0.769 188 P CB 0.181 31.873 31.700 -0.012 0.000 0.840 189 I N 0.118 120.691 120.570 0.004 0.000 3.394 189 I HA 0.448 4.606 4.170 -0.020 0.000 0.264 189 I C 0.368 176.473 176.117 -0.020 0.000 1.184 189 I CA -0.750 60.551 61.300 0.001 0.000 0.890 189 I CB 0.660 38.668 38.000 0.014 0.000 1.619 189 I HN 0.009 nan 8.210 nan 0.000 0.820 190 K N 0.565 120.955 120.400 -0.017 0.000 2.211 190 K HA 0.393 4.701 4.320 -0.020 0.000 0.237 190 K C -0.631 175.950 176.600 -0.031 0.000 1.002 190 K CA -0.844 55.428 56.287 -0.026 0.000 0.885 190 K CB 1.222 33.712 32.500 -0.017 0.000 1.136 190 K HN 0.597 nan 8.250 nan 0.000 0.448 191 R N 2.348 122.826 120.500 -0.037 0.000 2.235 191 R HA 0.103 4.431 4.340 -0.020 0.000 0.338 191 R C -0.752 175.534 176.300 -0.025 0.000 1.087 191 R CA -0.401 55.676 56.100 -0.039 0.000 0.948 191 R CB 0.362 30.631 30.300 -0.051 0.000 1.099 191 R HN 0.493 nan 8.270 nan 0.000 0.483 192 E N 2.441 122.630 120.200 -0.017 0.000 2.414 192 E HA -0.107 4.231 4.350 -0.020 0.000 0.263 192 E C 0.103 176.697 176.600 -0.010 0.000 1.000 192 E CA 0.223 56.617 56.400 -0.009 0.000 0.914 192 E CB 0.684 30.382 29.700 -0.003 0.000 0.948 192 E HN 0.597 nan 8.360 nan 0.000 0.444 193 D N 1.980 122.376 120.400 -0.006 0.000 2.379 193 D HA -0.119 4.509 4.640 -0.020 0.000 0.243 193 D C 0.585 176.884 176.300 -0.001 0.000 1.088 193 D CA 0.453 54.450 54.000 -0.004 0.000 0.925 193 D CB 0.349 41.150 40.800 0.001 0.000 0.888 193 D HN 0.401 nan 8.370 nan 0.000 0.529 194 E N -0.230 119.969 120.200 -0.002 0.000 2.489 194 E HA 0.067 4.405 4.350 -0.020 0.000 0.204 194 E C -0.410 176.187 176.600 -0.004 0.000 1.006 194 E CA 0.028 56.428 56.400 0.001 0.000 0.936 194 E CB 0.538 30.240 29.700 0.003 0.000 1.002 194 E HN 0.226 nan 8.360 nan 0.000 0.488 195 E N 1.105 121.300 120.200 -0.009 0.000 2.073 195 E HA 0.192 4.530 4.350 -0.020 0.000 0.269 195 E C -0.773 175.811 176.600 -0.026 0.000 0.917 195 E CA -0.310 56.081 56.400 -0.015 0.000 0.757 195 E CB 1.572 31.262 29.700 -0.016 0.000 1.111 195 E HN 0.102 nan 8.360 nan 0.000 0.410 196 E N 1.517 121.700 120.200 -0.029 0.000 2.404 196 E HA 0.084 4.422 4.350 -0.020 0.000 0.261 196 E C -0.337 176.231 176.600 -0.053 0.000 1.074 196 E CA 0.062 56.438 56.400 -0.040 0.000 0.917 196 E CB 0.970 30.643 29.700 -0.044 0.000 0.965 196 E HN 0.296 nan 8.360 nan 0.000 0.433 197 S N 1.994 117.656 115.700 -0.063 0.000 2.616 197 S HA 0.226 4.684 4.470 -0.020 0.000 0.277 197 S C 0.602 175.154 174.600 -0.080 0.000 1.234 197 S CA -0.596 57.558 58.200 -0.077 0.000 1.028 197 S CB 0.556 63.708 63.200 -0.080 0.000 0.988 197 S HN 0.542 nan 8.310 nan 0.000 0.522 198 L N 3.584 124.755 121.223 -0.086 0.000 2.591 198 L HA 0.189 4.517 4.340 -0.020 0.000 0.228 198 L C 1.843 178.663 176.870 -0.083 0.000 1.133 198 L CA 0.108 54.900 54.840 -0.081 0.000 0.880 198 L CB -0.320 41.692 42.059 -0.078 0.000 1.033 198 L HN 0.718 nan 8.230 nan 0.000 0.450 199 N N -0.204 118.444 118.700 -0.088 0.000 2.416 199 N HA -0.089 4.639 4.740 -0.020 0.000 0.177 199 N C 0.587 176.049 175.510 -0.081 0.000 1.036 199 N CA 0.394 53.395 53.050 -0.082 0.000 0.901 199 N CB 0.343 38.780 38.487 -0.084 0.000 0.976 199 N HN 0.133 nan 8.380 nan 0.000 0.444 200 E N 0.210 120.356 120.200 -0.090 0.000 2.408 200 E HA 0.042 4.380 4.350 -0.020 0.000 0.259 200 E C -0.066 176.465 176.600 -0.115 0.000 1.110 200 E CA -0.296 56.039 56.400 -0.107 0.000 0.929 200 E CB 1.107 30.739 29.700 -0.114 0.000 0.971 200 E HN -0.077 nan 8.360 nan 0.000 0.438 201 V N 0.774 120.603 119.914 -0.141 0.000 2.811 201 V HA 0.465 4.573 4.120 -0.020 0.000 0.302 201 V C 0.855 176.861 176.094 -0.147 0.000 1.063 201 V CA 0.454 62.671 62.300 -0.138 0.000 1.088 201 V CB 1.098 32.817 31.823 -0.173 0.000 0.982 201 V HN 0.803 nan 8.190 nan 0.000 0.485 202 G N 1.204 109.938 108.800 -0.109 0.000 2.687 202 G HA2 0.449 4.397 3.960 -0.020 0.000 0.291 202 G HA3 0.449 4.397 3.960 -0.020 0.000 0.291 202 G C -0.460 174.446 174.900 0.010 0.000 1.420 202 G CA -0.392 44.632 45.100 -0.127 0.000 0.796 202 G HN 0.348 nan 8.290 nan 0.000 0.485 203 Y N 0.772 121.030 120.300 -0.070 0.000 2.224 203 Y HA -0.081 4.457 4.550 -0.020 0.000 0.289 203 Y C 2.686 178.552 175.900 -0.057 0.000 1.146 203 Y CA 1.545 59.609 58.100 -0.060 0.000 1.182 203 Y CB -0.229 38.204 38.460 -0.044 0.000 0.983 203 Y HN 0.584 nan 8.280 nan 0.000 0.524 204 D N -0.946 119.517 120.400 0.105 0.000 2.378 204 D HA -0.124 4.504 4.640 -0.020 0.000 0.222 204 D C 0.598 176.891 176.300 -0.012 0.000 0.980 204 D CA 0.954 54.975 54.000 0.034 0.000 0.907 204 D CB -0.521 40.289 40.800 0.016 0.000 0.899 204 D HN 0.269 nan 8.370 nan 0.000 0.527 205 D N -0.488 119.901 120.400 -0.018 0.000 2.354 205 D HA 0.078 4.706 4.640 -0.020 0.000 0.209 205 D C -0.020 176.236 176.300 -0.074 0.000 1.015 205 D CA 0.086 54.044 54.000 -0.069 0.000 0.867 205 D CB 0.715 41.473 40.800 -0.069 0.000 0.933 205 D HN 0.077 nan 8.370 nan 0.000 0.520 206 V N 0.547 120.442 119.914 -0.031 0.000 2.427 206 V HA 0.751 4.859 4.120 -0.020 0.000 0.286 206 V C 0.696 176.768 176.094 -0.036 0.000 1.034 206 V CA -0.709 61.572 62.300 -0.032 0.000 0.893 206 V CB 1.611 33.421 31.823 -0.022 0.000 0.982 206 V HN 0.096 nan 8.190 nan 0.000 0.452 207 G N 1.516 110.297 108.800 -0.032 0.000 2.563 207 G HA2 0.599 4.547 3.960 -0.020 0.000 0.302 207 G HA3 0.599 4.547 3.960 -0.020 0.000 0.302 207 G C 0.618 175.511 174.900 -0.013 0.000 1.301 207 G CA 0.101 45.186 45.100 -0.024 0.000 0.965 207 G HN 1.411 nan 8.290 nan 0.000 0.480 208 G N -1.032 107.761 108.800 -0.012 0.000 2.347 208 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.247 208 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.247 208 G C 0.673 175.567 174.900 -0.011 0.000 1.037 208 G CA 0.689 45.786 45.100 -0.005 0.000 0.622 208 G HN 1.371 nan 8.290 nan 0.000 0.521 209 C N 2.006 121.293 119.300 -0.021 0.000 2.135 209 C HA 0.674 5.122 4.460 -0.020 0.000 0.345 209 C C 1.531 176.492 174.990 -0.047 0.000 1.067 209 C CA -0.198 58.803 59.018 -0.027 0.000 1.517 209 C CB -0.198 27.524 27.740 -0.030 0.000 1.923 209 C HN 0.616 nan 8.230 nan 0.000 0.466 210 R N 1.510 121.987 120.500 -0.038 0.000 2.102 210 R HA 0.151 4.479 4.340 -0.020 0.000 0.208 210 R C 1.988 178.261 176.300 -0.045 0.000 1.131 210 R CA 0.098 56.169 56.100 -0.048 0.000 1.054 210 R CB -0.192 30.088 30.300 -0.033 0.000 0.954 210 R HN 0.449 nan 8.270 nan 0.000 0.465 211 K N 1.175 121.559 120.400 -0.025 0.000 1.985 211 K HA -0.175 4.133 4.320 -0.020 0.000 0.210 211 K C 2.127 178.715 176.600 -0.020 0.000 1.047 211 K CA 1.883 58.160 56.287 -0.017 0.000 0.932 211 K CB 0.051 32.549 32.500 -0.003 0.000 0.716 211 K HN 0.214 nan 8.250 nan 0.000 0.439 212 Q N 0.808 120.599 119.800 -0.015 0.000 2.050 212 Q HA -0.202 4.126 4.340 -0.020 0.000 0.202 212 Q C 2.192 178.169 176.000 -0.037 0.000 0.980 212 Q CA 1.272 57.068 55.803 -0.011 0.000 0.840 212 Q CB -0.766 27.974 28.738 0.003 0.000 0.898 212 Q HN 0.396 nan 8.270 nan 0.000 0.424 213 L N 0.521 121.703 121.223 -0.067 0.000 2.353 213 L HA -0.108 4.220 4.340 -0.020 0.000 0.220 213 L C 2.264 179.042 176.870 -0.154 0.000 1.133 213 L CA 0.806 55.569 54.840 -0.129 0.000 0.798 213 L CB -0.311 41.643 42.059 -0.176 0.000 0.922 213 L HN 0.302 nan 8.230 nan 0.000 0.445 214 A N -0.610 122.151 122.820 -0.098 0.000 1.855 214 A HA -0.200 4.108 4.320 -0.020 0.000 0.213 214 A C 2.049 179.606 177.584 -0.046 0.000 1.195 214 A CA 1.018 53.008 52.037 -0.079 0.000 0.610 214 A CB -0.372 18.599 19.000 -0.048 0.000 0.837 214 A HN 0.468 nan 8.150 nan 0.000 0.444 215 Q N -0.133 119.653 119.800 -0.023 0.000 2.045 215 Q HA -0.199 4.129 4.340 -0.020 0.000 0.206 215 Q C 2.076 178.079 176.000 0.004 0.000 0.991 215 Q CA 1.853 57.656 55.803 -0.000 0.000 0.851 215 Q CB -0.520 28.225 28.738 0.011 0.000 0.911 215 Q HN 0.718 nan 8.270 nan 0.000 0.418 216 I N 0.996 121.563 120.570 -0.005 0.000 2.118 216 I HA -0.353 3.805 4.170 -0.020 0.000 0.241 216 I C 2.256 178.384 176.117 0.018 0.000 1.070 216 I CA 1.561 62.867 61.300 0.010 0.000 1.327 216 I CB -0.400 37.602 38.000 0.002 0.000 1.034 216 I HN 0.203 nan 8.210 nan 0.000 0.405 217 K N 0.448 120.843 120.400 -0.008 0.000 2.063 217 K HA -0.258 4.050 4.320 -0.020 0.000 0.208 217 K C 2.084 178.706 176.600 0.037 0.000 1.048 217 K CA 1.733 58.035 56.287 0.025 0.000 0.928 217 K CB -0.270 32.213 32.500 -0.029 0.000 0.713 217 K HN 0.340 nan 8.250 nan 0.000 0.442 218 E N 0.578 120.792 120.200 0.023 0.000 2.110 218 E HA -0.167 4.171 4.350 -0.020 0.000 0.193 218 E C 2.000 178.631 176.600 0.051 0.000 0.988 218 E CA 1.231 57.653 56.400 0.037 0.000 0.804 218 E CB 0.112 29.828 29.700 0.028 0.000 0.745 218 E HN 0.271 nan 8.360 nan 0.000 0.458 219 M N -0.143 119.483 119.600 0.045 0.000 2.134 219 M HA -0.106 4.362 4.480 -0.020 0.000 0.262 219 M C 2.517 178.847 176.300 0.051 0.000 1.076 219 M CA 1.109 56.438 55.300 0.048 0.000 1.143 219 M CB -0.247 32.375 32.600 0.036 0.000 1.346 219 M HN 0.134 nan 8.290 nan 0.000 0.421 220 V N -1.245 118.697 119.914 0.046 0.000 2.626 220 V HA -0.180 3.928 4.120 -0.020 0.000 0.252 220 V C 1.854 177.973 176.094 0.041 0.000 1.067 220 V CA 1.908 64.234 62.300 0.043 0.000 1.081 220 V CB -1.050 30.805 31.823 0.055 0.000 0.686 220 V HN 0.385 nan 8.190 nan 0.000 0.468 221 E N 1.398 121.625 120.200 0.045 0.000 2.041 221 E HA -0.270 4.068 4.350 -0.020 0.000 0.227 221 E C 1.868 178.458 176.600 -0.016 0.000 1.039 221 E CA 2.925 59.335 56.400 0.016 0.000 0.904 221 E CB -0.821 28.907 29.700 0.047 0.000 0.808 221 E HN 0.610 nan 8.360 nan 0.000 0.510 222 L N 0.724 122.002 121.223 0.092 0.000 1.963 222 L HA -0.201 4.127 4.340 -0.020 0.000 0.220 222 L C -0.421 176.593 176.870 0.241 0.000 1.076 222 L CA 2.341 57.295 54.840 0.191 0.000 0.772 222 L CB -2.049 40.184 42.059 0.289 0.000 0.892 222 L HN 0.398 nan 8.230 nan 0.000 0.435 223 P HA -0.189 nan 4.420 nan 0.000 0.216 223 P C 1.729 179.009 177.300 -0.033 0.000 1.150 223 P CA 1.575 64.751 63.100 0.127 0.000 0.837 223 P CB 0.102 31.728 31.700 -0.122 0.000 0.786 224 L N -1.112 120.103 121.223 -0.014 0.000 2.202 224 L HA 0.084 4.412 4.340 -0.020 0.000 0.205 224 L C 2.739 179.573 176.870 -0.060 0.000 1.083 224 L CA 1.496 56.327 54.840 -0.016 0.000 0.790 224 L CB -0.917 41.148 42.059 0.009 0.000 0.942 224 L HN -0.180 nan 8.230 nan 0.000 0.452 225 R N -1.022 119.384 120.500 -0.157 0.000 2.090 225 R HA 0.144 4.472 4.340 -0.020 0.000 0.219 225 R C 0.165 176.248 176.300 -0.362 0.000 1.100 225 R CA 0.647 56.551 56.100 -0.327 0.000 0.991 225 R CB -0.297 29.661 30.300 -0.569 0.000 0.893 225 R HN 0.358 nan 8.270 nan 0.000 0.443 226 H N 0.182 119.257 119.070 0.009 0.000 2.360 226 H HA 0.291 4.835 4.556 -0.020 0.000 0.233 226 H C -1.893 173.411 175.328 -0.040 0.000 1.473 226 H CA -2.534 53.501 56.048 -0.022 0.000 1.352 226 H CB 1.018 30.747 29.762 -0.056 0.000 1.493 226 H HN -0.071 nan 8.280 nan 0.000 0.533 227 P HA -0.222 nan 4.420 nan 0.000 0.213 227 P C 1.773 179.089 177.300 0.026 0.000 1.176 227 P CA 2.205 65.201 63.100 -0.174 0.000 0.919 227 P CB 0.250 31.986 31.700 0.061 0.000 0.791 228 A N -0.575 122.303 122.820 0.096 0.000 1.929 228 A HA -0.288 4.020 4.320 -0.020 0.000 0.221 228 A C 2.159 179.768 177.584 0.042 0.000 1.211 228 A CA 2.374 54.465 52.037 0.091 0.000 0.657 228 A CB -1.895 17.140 19.000 0.058 0.000 0.827 228 A HN 0.229 nan 8.150 nan 0.000 0.462 229 L N -1.269 119.928 121.223 -0.043 0.000 1.991 229 L HA -0.221 4.107 4.340 -0.020 0.000 0.221 229 L C 2.204 178.953 176.870 -0.202 0.000 1.079 229 L CA 2.594 57.318 54.840 -0.195 0.000 0.778 229 L CB -1.030 40.792 42.059 -0.394 0.000 0.893 229 L HN 0.359 nan 8.230 nan 0.000 0.437 230 F N -0.279 119.681 119.950 0.017 0.000 2.365 230 F HA -0.096 4.419 4.527 -0.020 0.000 0.300 230 F C 2.248 178.086 175.800 0.064 0.000 1.090 230 F CA 1.322 59.344 58.000 0.036 0.000 1.408 230 F CB -0.601 38.416 39.000 0.029 0.000 1.060 230 F HN 0.114 nan 8.300 nan 0.000 0.534 231 K N 0.393 120.931 120.400 0.229 0.000 2.551 231 K HA 0.197 4.505 4.320 -0.020 0.000 0.192 231 K C 1.152 177.810 176.600 0.096 0.000 1.027 231 K CA 0.698 57.088 56.287 0.172 0.000 1.059 231 K CB -0.243 32.363 32.500 0.177 0.000 0.831 231 K HN 0.157 nan 8.250 nan 0.000 0.508 232 A N -0.609 122.251 122.820 0.066 0.000 2.377 232 A HA 0.315 4.623 4.320 -0.020 0.000 0.209 232 A C -0.105 177.492 177.584 0.022 0.000 1.359 232 A CA -0.272 51.782 52.037 0.029 0.000 1.026 232 A CB 0.570 19.570 19.000 -0.001 0.000 1.224 232 A HN 0.105 nan 8.150 nan 0.000 0.528 233 I N -0.696 119.893 120.570 0.032 0.000 2.846 233 I HA 0.477 4.635 4.170 -0.020 0.000 0.307 233 I C 1.036 177.212 176.117 0.098 0.000 1.053 233 I CA -0.375 60.946 61.300 0.035 0.000 1.050 233 I CB 1.393 39.380 38.000 -0.022 0.000 1.239 233 I HN 0.072 nan 8.210 nan 0.000 0.439 234 G N 3.163 112.015 108.800 0.087 0.000 3.591 234 G HA2 0.400 4.348 3.960 -0.020 0.000 0.282 234 G HA3 0.400 4.348 3.960 -0.020 0.000 0.282 234 G C -0.048 174.930 174.900 0.130 0.000 1.238 234 G CA 0.030 45.192 45.100 0.104 0.000 0.993 234 G HN 0.263 nan 8.290 nan 0.000 0.542 235 V N 0.825 120.851 119.914 0.187 0.000 2.539 235 V HA 0.306 4.414 4.120 -0.020 0.000 0.292 235 V C -0.128 176.115 176.094 0.249 0.000 1.045 235 V CA -1.103 61.326 62.300 0.214 0.000 0.945 235 V CB 1.807 33.767 31.823 0.228 0.000 0.993 235 V HN 0.104 nan 8.190 nan 0.000 0.464 236 K N 5.622 126.115 120.400 0.154 0.000 2.310 236 K HA 0.349 4.657 4.320 -0.020 0.000 0.290 236 K C -2.163 174.411 176.600 -0.044 0.000 1.077 236 K CA -1.295 55.018 56.287 0.043 0.000 0.922 236 K CB 0.831 33.367 32.500 0.060 0.000 1.057 236 K HN 0.512 nan 8.250 nan 0.000 0.479 237 P HA 0.346 nan 4.420 nan 0.000 0.278 237 P C -2.652 174.491 177.300 -0.263 0.000 1.258 237 P CA -1.729 61.117 63.100 -0.424 0.000 0.811 237 P CB 0.049 31.057 31.700 -1.153 0.000 1.063 238 P HA 0.282 nan 4.420 nan 0.000 0.276 238 P C 0.625 177.830 177.300 -0.158 0.000 1.243 238 P CA -0.115 62.903 63.100 -0.137 0.000 0.768 238 P CB 0.541 32.204 31.700 -0.061 0.000 0.856 239 R N 1.719 122.110 120.500 -0.180 0.000 2.419 239 R HA 0.293 4.621 4.340 -0.020 0.000 0.235 239 R C 0.559 176.753 176.300 -0.177 0.000 0.899 239 R CA 0.163 56.159 56.100 -0.174 0.000 1.048 239 R CB 0.892 31.070 30.300 -0.203 0.000 1.182 239 R HN 0.580 nan 8.270 nan 0.000 0.544 240 G N 1.193 109.884 108.800 -0.182 0.000 2.753 240 G HA2 0.530 4.478 3.960 -0.020 0.000 0.282 240 G HA3 0.530 4.478 3.960 -0.020 0.000 0.282 240 G C -0.968 173.994 174.900 0.103 0.000 1.512 240 G CA -0.417 44.571 45.100 -0.187 0.000 1.076 240 G HN -0.063 nan 8.290 nan 0.000 0.545 241 I N 1.869 122.578 120.570 0.231 0.000 2.377 241 I HA 0.429 4.587 4.170 -0.020 0.000 0.293 241 I C -0.515 175.717 176.117 0.192 0.000 0.987 241 I CA -0.951 60.459 61.300 0.184 0.000 1.185 241 I CB 2.181 40.248 38.000 0.112 0.000 1.341 241 I HN 0.305 nan 8.210 nan 0.000 0.455 242 L N 7.633 128.876 121.223 0.033 0.000 2.294 242 L HA 0.513 4.841 4.340 -0.020 0.000 0.283 242 L C -1.150 175.518 176.870 -0.337 0.000 1.015 242 L CA -0.334 54.370 54.840 -0.226 0.000 0.831 242 L CB 0.856 42.715 42.059 -0.333 0.000 1.217 242 L HN 0.385 nan 8.230 nan 0.000 0.420 243 L N 6.595 127.675 121.223 -0.239 0.000 2.260 243 L HA 0.405 4.733 4.340 -0.020 0.000 0.289 243 L C -0.367 176.379 176.870 -0.207 0.000 1.057 243 L CA 0.244 54.992 54.840 -0.153 0.000 0.811 243 L CB 0.279 42.351 42.059 0.022 0.000 1.184 243 L HN 0.432 nan 8.230 nan 0.000 0.429 244 Y N 1.484 121.797 120.300 0.023 0.000 2.436 244 Y HA 0.829 5.366 4.550 -0.020 0.000 0.336 244 Y C 1.027 176.937 175.900 0.017 0.000 1.318 244 Y CA -0.681 57.425 58.100 0.010 0.000 1.493 244 Y CB 1.075 39.538 38.460 0.006 0.000 1.547 244 Y HN 0.630 nan 8.280 nan 0.000 0.549 245 G N 0.306 109.236 108.800 0.217 0.000 2.465 245 G HA2 0.075 4.023 3.960 -0.020 0.000 0.681 245 G HA3 0.075 4.023 3.960 -0.020 0.000 0.681 245 G C -3.229 171.717 174.900 0.076 0.000 1.340 245 G CA -1.353 43.814 45.100 0.111 0.000 0.884 245 G HN 0.381 nan 8.290 nan 0.000 0.650 246 P HA 0.369 nan 4.420 nan 0.000 0.275 246 P C -2.583 174.736 177.300 0.031 0.000 1.270 246 P CA -1.023 62.093 63.100 0.027 0.000 0.791 246 P CB -0.120 31.583 31.700 0.006 0.000 1.089 247 P HA 0.124 nan 4.420 nan 0.000 0.272 247 P C 0.835 178.148 177.300 0.021 0.000 1.230 247 P CA 0.812 63.927 63.100 0.025 0.000 0.788 247 P CB -0.177 31.531 31.700 0.014 0.000 0.949 248 G N 0.472 109.290 108.800 0.030 0.000 2.168 248 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.263 248 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.263 248 G C 0.951 175.872 174.900 0.035 0.000 0.977 248 G CA 0.786 45.903 45.100 0.029 0.000 0.659 248 G HN 0.510 nan 8.290 nan 0.000 0.533 249 T N -0.038 114.539 114.554 0.038 0.000 3.085 249 T HA 0.362 4.700 4.350 -0.020 0.000 0.263 249 T C 2.098 176.820 174.700 0.036 0.000 1.127 249 T CA 1.799 63.921 62.100 0.037 0.000 1.103 249 T CB -0.188 68.705 68.868 0.041 0.000 0.921 249 T HN 2.030 nan 8.240 nan 0.000 0.510 250 G N 1.631 110.453 108.800 0.038 0.000 2.134 250 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.209 250 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.209 250 G C 0.816 175.717 174.900 0.003 0.000 0.993 250 G CA 0.290 45.402 45.100 0.020 0.000 0.669 250 G HN 0.466 nan 8.290 nan 0.000 0.519 251 K N -0.354 120.069 120.400 0.038 0.000 2.057 251 K HA -0.047 4.261 4.320 -0.020 0.000 0.207 251 K C 2.452 179.003 176.600 -0.081 0.000 1.049 251 K CA 1.762 58.082 56.287 0.055 0.000 0.931 251 K CB -0.305 32.298 32.500 0.173 0.000 0.714 251 K HN 0.302 nan 8.250 nan 0.000 0.440 252 T N 2.316 116.831 114.554 -0.066 0.000 2.867 252 T HA -0.069 4.269 4.350 -0.020 0.000 0.268 252 T C 1.751 176.231 174.700 -0.367 0.000 1.057 252 T CA 0.650 62.531 62.100 -0.365 0.000 1.136 252 T CB -0.095 68.784 68.868 0.018 0.000 0.874 252 T HN 0.159 nan 8.240 nan 0.000 0.466 253 L N 0.640 121.755 121.223 -0.181 0.000 1.961 253 L HA -0.063 4.265 4.340 -0.020 0.000 0.210 253 L C 2.360 179.126 176.870 -0.174 0.000 1.072 253 L CA 1.620 56.370 54.840 -0.149 0.000 0.749 253 L CB -0.393 41.628 42.059 -0.063 0.000 0.889 253 L HN 0.256 nan 8.230 nan 0.000 0.432 254 I N 0.131 120.624 120.570 -0.127 0.000 2.145 254 I HA -0.370 3.788 4.170 -0.020 0.000 0.244 254 I C 2.799 178.842 176.117 -0.124 0.000 1.075 254 I CA 1.451 62.698 61.300 -0.087 0.000 1.332 254 I CB -0.643 37.324 38.000 -0.054 0.000 1.033 254 I HN 0.368 nan 8.210 nan 0.000 0.410 255 A N 0.522 123.194 122.820 -0.246 0.000 1.877 255 A HA -0.251 4.057 4.320 -0.020 0.000 0.216 255 A C 2.478 179.892 177.584 -0.284 0.000 1.186 255 A CA 1.859 53.751 52.037 -0.242 0.000 0.620 255 A CB -0.663 17.978 19.000 -0.598 0.000 0.822 255 A HN 0.357 nan 8.150 nan 0.000 0.443 256 R N -0.649 119.512 120.500 -0.565 0.000 2.115 256 R HA -0.027 4.301 4.340 -0.020 0.000 0.226 256 R C 2.338 178.320 176.300 -0.531 0.000 1.100 256 R CA 1.152 56.668 56.100 -0.973 0.000 0.980 256 R CB -0.348 29.403 30.300 -0.914 0.000 0.875 256 R HN 0.475 nan 8.270 nan 0.000 0.445 257 A N 0.422 123.065 122.820 -0.295 0.000 1.851 257 A HA -0.142 4.166 4.320 -0.020 0.000 0.216 257 A C 2.200 179.695 177.584 -0.148 0.000 1.195 257 A CA 1.771 53.709 52.037 -0.165 0.000 0.622 257 A CB -0.861 18.146 19.000 0.012 0.000 0.831 257 A HN 0.195 nan 8.150 nan 0.000 0.444 258 V N 0.073 119.991 119.914 0.007 0.000 2.453 258 V HA -0.316 3.792 4.120 -0.020 0.000 0.252 258 V C 2.975 179.041 176.094 -0.046 0.000 1.068 258 V CA 2.089 64.431 62.300 0.071 0.000 1.070 258 V CB -1.414 30.483 31.823 0.124 0.000 0.664 258 V HN 0.655 nan 8.190 nan 0.000 0.461 259 A N 0.416 123.173 122.820 -0.105 0.000 1.855 259 A HA -0.196 4.112 4.320 -0.020 0.000 0.215 259 A C 2.136 179.651 177.584 -0.115 0.000 1.191 259 A CA 1.911 53.907 52.037 -0.068 0.000 0.613 259 A CB -0.581 18.355 19.000 -0.107 0.000 0.829 259 A HN 0.599 nan 8.150 nan 0.000 0.442 260 N N -0.385 118.191 118.700 -0.205 0.000 2.106 260 N HA -0.144 4.584 4.740 -0.020 0.000 0.188 260 N C 1.669 177.060 175.510 -0.198 0.000 1.029 260 N CA 1.514 54.454 53.050 -0.184 0.000 0.848 260 N CB -0.445 37.915 38.487 -0.212 0.000 1.007 260 N HN 0.484 nan 8.380 nan 0.000 0.423 261 E N 0.243 120.259 120.200 -0.306 0.000 2.219 261 E HA -0.113 4.225 4.350 -0.020 0.000 0.198 261 E C 1.036 177.488 176.600 -0.247 0.000 0.998 261 E CA 1.273 57.415 56.400 -0.431 0.000 0.818 261 E CB -0.185 28.924 29.700 -0.986 0.000 0.741 261 E HN 0.524 nan 8.360 nan 0.000 0.477 262 T N -4.677 109.791 114.554 -0.145 0.000 3.174 262 T HA 0.399 4.738 4.350 -0.020 0.000 0.269 262 T C 1.337 176.015 174.700 -0.036 0.000 1.017 262 T CA 0.155 62.212 62.100 -0.071 0.000 0.899 262 T CB 0.417 69.267 68.868 -0.030 0.000 1.077 262 T HN 0.189 nan 8.240 nan 0.000 0.552 263 G N 1.549 110.323 108.800 -0.043 0.000 2.200 263 G HA2 -0.181 3.767 3.960 -0.020 0.000 0.268 263 G HA3 -0.181 3.767 3.960 -0.020 0.000 0.268 263 G C 0.463 175.392 174.900 0.048 0.000 0.986 263 G CA 0.099 45.197 45.100 -0.003 0.000 0.677 263 G HN 1.271 nan 8.290 nan 0.000 0.532 264 A N -0.386 122.467 122.820 0.056 0.000 2.407 264 A HA 0.588 4.896 4.320 -0.020 0.000 0.248 264 A C 0.229 177.928 177.584 0.191 0.000 1.082 264 A CA -0.230 51.881 52.037 0.123 0.000 0.785 264 A CB 0.314 19.380 19.000 0.109 0.000 1.020 264 A HN 1.245 nan 8.150 nan 0.000 0.489 265 F N 1.895 121.901 119.950 0.093 0.000 2.529 265 F HA 0.420 4.935 4.527 -0.019 0.000 0.365 265 F C -0.452 175.469 175.800 0.201 0.000 1.102 265 F CA -0.212 57.861 58.000 0.121 0.000 1.271 265 F CB 0.170 39.225 39.000 0.092 0.000 1.120 265 F HN 0.436 nan 8.300 nan 0.000 0.579 266 F N 7.839 127.394 119.950 -0.659 0.000 2.482 266 F HA 0.517 5.032 4.527 -0.020 0.000 0.331 266 F C -1.847 173.519 175.800 -0.724 0.000 1.115 266 F CA -1.215 56.495 58.000 -0.484 0.000 0.955 266 F CB 1.045 39.868 39.000 -0.296 0.000 1.136 266 F HN 0.339 nan 8.300 nan 0.000 0.452 267 F N 7.651 126.991 119.950 -1.017 0.000 2.539 267 F HA 0.583 5.098 4.527 -0.020 0.000 0.318 267 F C -2.051 173.301 175.800 -0.747 0.000 1.135 267 F CA -1.157 56.412 58.000 -0.718 0.000 0.915 267 F CB 1.375 40.152 39.000 -0.371 0.000 1.176 267 F HN 0.393 nan 8.300 nan 0.000 0.440 268 L N 7.293 128.174 121.223 -0.569 0.000 2.295 268 L HA 0.666 4.994 4.340 -0.020 0.000 0.285 268 L C -1.295 175.601 176.870 0.044 0.000 1.035 268 L CA -0.187 54.521 54.840 -0.220 0.000 0.806 268 L CB 0.955 42.947 42.059 -0.113 0.000 1.214 268 L HN 0.555 nan 8.230 nan 0.000 0.426 269 I N 5.572 126.209 120.570 0.111 0.000 2.439 269 I HA 0.352 4.510 4.170 -0.020 0.000 0.285 269 I C -0.587 175.540 176.117 0.016 0.000 1.021 269 I CA -0.474 60.907 61.300 0.135 0.000 1.091 269 I CB 1.538 39.607 38.000 0.115 0.000 1.242 269 I HN 0.628 nan 8.210 nan 0.000 0.439 270 N N 4.260 122.976 118.700 0.027 0.000 2.430 270 N HA 0.254 4.982 4.740 -0.020 0.000 0.292 270 N C 0.893 176.399 175.510 -0.008 0.000 1.051 270 N CA -0.067 52.982 53.050 -0.001 0.000 0.917 270 N CB 2.436 40.936 38.487 0.021 0.000 1.164 270 N HN 0.754 nan 8.380 nan 0.000 0.484 271 G N 4.166 112.947 108.800 -0.033 0.000 2.628 271 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.217 271 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.217 271 G C -0.982 173.914 174.900 -0.006 0.000 1.240 271 G CA 0.810 45.895 45.100 -0.026 0.000 0.792 271 G HN 0.567 nan 8.290 nan 0.000 0.593 272 P HA -0.129 nan 4.420 nan 0.000 0.216 272 P C 1.587 178.892 177.300 0.009 0.000 1.154 272 P CA 1.752 64.853 63.100 0.003 0.000 0.865 272 P CB -0.012 31.690 31.700 0.004 0.000 0.789 273 E N -0.631 119.577 120.200 0.013 0.000 2.085 273 E HA -0.185 4.153 4.350 -0.020 0.000 0.194 273 E C 1.867 178.482 176.600 0.025 0.000 0.994 273 E CA 1.313 57.725 56.400 0.021 0.000 0.801 273 E CB -0.835 28.881 29.700 0.027 0.000 0.743 273 E HN 0.026 nan 8.360 nan 0.000 0.453 274 I N 0.326 120.911 120.570 0.025 0.000 2.193 274 I HA -0.166 3.992 4.170 -0.020 0.000 0.240 274 I C 1.867 177.995 176.117 0.018 0.000 1.084 274 I CA 1.065 62.381 61.300 0.027 0.000 1.365 274 I CB -0.911 37.105 38.000 0.027 0.000 1.064 274 I HN 0.291 nan 8.210 nan 0.000 0.410 275 M N 0.757 120.364 119.600 0.012 0.000 2.700 275 M HA -0.034 4.434 4.480 -0.020 0.000 0.249 275 M C 2.041 178.347 176.300 0.010 0.000 1.082 275 M CA 0.675 55.981 55.300 0.009 0.000 1.077 275 M CB -1.634 30.969 32.600 0.006 0.000 1.477 275 M HN 0.333 nan 8.290 nan 0.000 0.529 276 S N -1.399 114.308 115.700 0.012 0.000 2.483 276 S HA 0.109 4.567 4.470 -0.020 0.000 0.221 276 S C 1.099 175.707 174.600 0.012 0.000 1.030 276 S CA -0.255 57.952 58.200 0.011 0.000 0.925 276 S CB 0.514 63.721 63.200 0.011 0.000 0.795 276 S HN 0.211 nan 8.310 nan 0.000 0.511 277 K N 1.123 121.532 120.400 0.015 0.000 2.143 277 K HA 0.260 4.568 4.320 -0.020 0.000 0.239 277 K C 0.300 176.908 176.600 0.012 0.000 1.048 277 K CA -0.575 55.721 56.287 0.015 0.000 0.867 277 K CB -0.061 32.450 32.500 0.019 0.000 1.088 277 K HN 0.249 nan 8.250 nan 0.000 0.510 278 L N 0.661 121.891 121.223 0.012 0.000 2.475 278 L HA 0.113 4.441 4.340 -0.020 0.000 0.250 278 L C 0.335 177.209 176.870 0.008 0.000 1.224 278 L CA 0.465 55.311 54.840 0.009 0.000 0.821 278 L CB 0.037 42.101 42.059 0.008 0.000 1.141 278 L HN 0.723 nan 8.230 nan 0.000 0.494 279 A N 1.083 123.907 122.820 0.006 0.000 2.916 279 A HA 0.526 4.834 4.320 -0.020 0.000 0.254 279 A C 0.856 178.440 177.584 0.001 0.000 1.544 279 A CA 0.598 52.637 52.037 0.004 0.000 1.224 279 A CB -1.436 17.567 19.000 0.004 0.000 1.012 279 A HN 1.048 nan 8.150 nan 0.000 0.636 280 G N -1.216 107.585 108.800 0.002 0.000 4.094 280 G HA2 -0.050 3.898 3.960 -0.020 0.000 0.177 280 G HA3 -0.050 3.898 3.960 -0.020 0.000 0.177 280 G C 0.969 175.870 174.900 0.002 0.000 1.135 280 G CA 0.560 45.659 45.100 -0.001 0.000 0.922 280 G HN 0.377 nan 8.290 nan 0.000 0.533 281 E N 1.184 121.388 120.200 0.007 0.000 2.150 281 E HA -0.063 4.275 4.350 -0.020 0.000 0.193 281 E C 2.342 178.951 176.600 0.015 0.000 0.985 281 E CA 1.316 57.723 56.400 0.012 0.000 0.814 281 E CB 0.056 29.764 29.700 0.014 0.000 0.752 281 E HN 0.373 nan 8.360 nan 0.000 0.466 282 S N 1.094 116.801 115.700 0.012 0.000 2.363 282 S HA -0.216 4.242 4.470 -0.020 0.000 0.218 282 S C 1.762 176.368 174.600 0.010 0.000 1.035 282 S CA 1.700 59.909 58.200 0.014 0.000 1.043 282 S CB -0.399 62.807 63.200 0.009 0.000 0.986 282 S HN 0.296 nan 8.310 nan 0.000 0.423 283 E N 1.295 121.494 120.200 -0.003 0.000 2.130 283 E HA -0.137 4.201 4.350 -0.020 0.000 0.196 283 E C 2.236 178.828 176.600 -0.013 0.000 0.998 283 E CA 1.147 57.536 56.400 -0.017 0.000 0.806 283 E CB -0.396 29.288 29.700 -0.027 0.000 0.738 283 E HN 0.410 nan 8.360 nan 0.000 0.459 284 S N 0.462 116.160 115.700 -0.003 0.000 2.368 284 S HA -0.332 4.126 4.470 -0.020 0.000 0.226 284 S C 1.714 176.323 174.600 0.015 0.000 1.044 284 S CA 2.103 60.305 58.200 0.003 0.000 1.062 284 S CB -0.451 62.755 63.200 0.010 0.000 0.931 284 S HN 0.355 nan 8.310 nan 0.000 0.440 285 N N 0.770 119.487 118.700 0.029 0.000 2.039 285 N HA -0.024 4.704 4.740 -0.020 0.000 0.193 285 N C 1.938 177.478 175.510 0.050 0.000 1.044 285 N CA 1.563 54.645 53.050 0.053 0.000 0.847 285 N CB -0.416 38.113 38.487 0.070 0.000 1.030 285 N HN 0.305 nan 8.380 nan 0.000 0.422 286 L N 1.043 122.292 121.223 0.042 0.000 2.085 286 L HA -0.297 4.031 4.340 -0.020 0.000 0.218 286 L C 2.688 179.591 176.870 0.055 0.000 1.080 286 L CA 1.468 56.342 54.840 0.057 0.000 0.776 286 L CB -0.438 41.616 42.059 -0.008 0.000 0.891 286 L HN 0.272 nan 8.230 nan 0.000 0.437 287 R N 0.483 120.975 120.500 -0.014 0.000 2.062 287 R HA -0.156 4.172 4.340 -0.020 0.000 0.231 287 R C 2.331 178.643 176.300 0.021 0.000 1.136 287 R CA 1.449 57.531 56.100 -0.029 0.000 0.948 287 R CB -0.048 30.224 30.300 -0.047 0.000 0.845 287 R HN 0.251 nan 8.270 nan 0.000 0.430 288 K N 0.005 120.414 120.400 0.015 0.000 2.281 288 K HA -0.128 4.180 4.320 -0.020 0.000 0.203 288 K C 1.954 178.532 176.600 -0.038 0.000 1.046 288 K CA 1.173 57.469 56.287 0.015 0.000 0.938 288 K CB -0.081 32.444 32.500 0.042 0.000 0.737 288 K HN 0.250 nan 8.250 nan 0.000 0.458 289 A N 1.104 123.866 122.820 -0.096 0.000 1.841 289 A HA -0.129 4.179 4.320 -0.020 0.000 0.214 289 A C 1.877 179.179 177.584 -0.470 0.000 1.195 289 A CA 1.204 52.935 52.037 -0.509 0.000 0.611 289 A CB -0.723 18.033 19.000 -0.406 0.000 0.835 289 A HN 0.170 nan 8.150 nan 0.000 0.443 290 F N 0.328 120.080 119.950 -0.330 0.000 2.171 290 F HA -0.116 4.399 4.527 -0.020 0.000 0.300 290 F C 2.392 178.096 175.800 -0.159 0.000 1.090 290 F CA 1.559 59.427 58.000 -0.220 0.000 1.293 290 F CB -0.503 38.409 39.000 -0.146 0.000 1.013 290 F HN 0.350 nan 8.300 nan 0.000 0.486 291 E N -0.061 120.166 120.200 0.045 0.000 2.038 291 E HA -0.285 4.053 4.350 -0.020 0.000 0.195 291 E C 2.058 178.641 176.600 -0.028 0.000 1.000 291 E CA 1.547 57.951 56.400 0.006 0.000 0.803 291 E CB -0.216 29.487 29.700 0.004 0.000 0.750 291 E HN 0.396 nan 8.360 nan 0.000 0.448 292 E N -0.304 119.874 120.200 -0.038 0.000 2.338 292 E HA -0.121 4.217 4.350 -0.020 0.000 0.197 292 E C 1.555 178.147 176.600 -0.014 0.000 1.007 292 E CA 0.770 57.169 56.400 -0.003 0.000 0.849 292 E CB 0.098 29.873 29.700 0.125 0.000 0.774 292 E HN 0.262 nan 8.360 nan 0.000 0.506 293 A N 0.506 123.307 122.820 -0.032 0.000 1.935 293 A HA -0.058 4.250 4.320 -0.020 0.000 0.214 293 A C 1.794 179.364 177.584 -0.023 0.000 1.178 293 A CA 0.798 52.862 52.037 0.045 0.000 0.640 293 A CB -0.174 18.770 19.000 -0.093 0.000 0.825 293 A HN 0.227 nan 8.150 nan 0.000 0.447 294 E N 0.092 120.262 120.200 -0.050 0.000 2.409 294 E HA -0.140 4.198 4.350 -0.020 0.000 0.198 294 E C 1.678 178.230 176.600 -0.079 0.000 1.024 294 E CA 0.845 57.213 56.400 -0.054 0.000 0.861 294 E CB -0.022 29.656 29.700 -0.036 0.000 0.788 294 E HN 0.599 nan 8.360 nan 0.000 0.521 295 K N 0.543 120.879 120.400 -0.106 0.000 2.005 295 K HA -0.014 4.294 4.320 -0.020 0.000 0.206 295 K C 1.156 177.647 176.600 -0.180 0.000 1.044 295 K CA 1.014 57.221 56.287 -0.134 0.000 0.942 295 K CB -0.003 32.407 32.500 -0.151 0.000 0.727 295 K HN -0.023 nan 8.250 nan 0.000 0.439 296 N N 0.911 119.421 118.700 -0.316 0.000 2.362 296 N HA 0.110 4.838 4.740 -0.020 0.000 0.211 296 N C -0.572 174.878 175.510 -0.100 0.000 1.170 296 N CA -0.079 52.747 53.050 -0.372 0.000 0.828 296 N CB 0.420 38.246 38.487 -1.103 0.000 1.034 296 N HN 0.174 nan 8.380 nan 0.000 0.475 297 A N 1.214 124.017 122.820 -0.030 0.000 2.466 297 A HA 0.288 4.596 4.320 -0.020 0.000 0.238 297 A C -1.889 175.760 177.584 0.108 0.000 1.074 297 A CA -0.825 51.254 52.037 0.069 0.000 0.774 297 A CB -0.262 18.751 19.000 0.023 0.000 1.015 297 A HN 0.081 nan 8.150 nan 0.000 0.498 298 P HA 0.364 nan 4.420 nan 0.000 0.264 298 P C -0.522 176.892 177.300 0.190 0.000 1.193 298 P CA 0.661 63.878 63.100 0.195 0.000 0.763 298 P CB 0.807 32.598 31.700 0.152 0.000 0.810 299 A N 3.667 126.595 122.820 0.181 0.000 2.454 299 A HA 0.752 5.060 4.320 -0.020 0.000 0.302 299 A C -0.939 176.724 177.584 0.132 0.000 1.079 299 A CA -0.710 51.468 52.037 0.234 0.000 0.731 299 A CB 1.187 20.386 19.000 0.332 0.000 1.299 299 A HN 0.451 nan 8.150 nan 0.000 0.413 300 I N 1.997 122.640 120.570 0.121 0.000 2.389 300 I HA 0.340 4.498 4.170 -0.020 0.000 0.288 300 I C -0.892 175.194 176.117 -0.053 0.000 0.999 300 I CA -0.221 61.132 61.300 0.089 0.000 1.129 300 I CB 1.504 39.639 38.000 0.226 0.000 1.288 300 I HN 0.475 nan 8.210 nan 0.000 0.444 301 I N 6.489 127.001 120.570 -0.097 0.000 2.307 301 I HA 0.218 4.376 4.170 -0.020 0.000 0.289 301 I C -0.694 175.383 176.117 -0.067 0.000 1.021 301 I CA -0.473 60.706 61.300 -0.203 0.000 1.224 301 I CB 1.018 38.760 38.000 -0.430 0.000 1.376 301 I HN 0.399 nan 8.210 nan 0.000 0.470 302 F N 8.412 128.169 119.950 -0.322 0.000 2.391 302 F HA 0.508 5.023 4.527 -0.021 0.000 0.359 302 F C -0.186 175.563 175.800 -0.085 0.000 1.122 302 F CA -0.748 57.160 58.000 -0.153 0.000 1.120 302 F CB 0.669 39.606 39.000 -0.105 0.000 1.142 302 F HN 0.219 nan 8.300 nan 0.000 0.483 303 I N 5.724 125.916 120.570 -0.630 0.000 2.306 303 I HA 0.149 4.307 4.170 -0.020 0.000 0.288 303 I C -0.654 174.935 176.117 -0.881 0.000 1.036 303 I CA -0.641 60.350 61.300 -0.516 0.000 1.221 303 I CB 0.924 38.776 38.000 -0.247 0.000 1.385 303 I HN 0.465 nan 8.210 nan 0.000 0.472 304 D N 6.461 126.452 120.400 -0.683 0.000 2.264 304 D HA 0.160 4.788 4.640 -0.020 0.000 0.250 304 D C -0.055 176.110 176.300 -0.225 0.000 1.113 304 D CA 0.276 53.989 54.000 -0.479 0.000 0.871 304 D CB 0.699 41.446 40.800 -0.089 0.000 1.167 304 D HN 0.537 nan 8.370 nan 0.000 0.447 305 E N 1.668 121.768 120.200 -0.167 0.000 2.287 305 E HA -0.226 4.112 4.350 -0.020 0.000 0.229 305 E C 0.629 177.161 176.600 -0.114 0.000 1.194 305 E CA -0.148 56.194 56.400 -0.096 0.000 0.704 305 E CB -1.050 28.621 29.700 -0.049 0.000 1.216 305 E HN 0.412 nan 8.360 nan 0.000 0.381 306 L N 1.253 122.376 121.223 -0.166 0.000 2.187 306 L HA -0.160 4.168 4.340 -0.020 0.000 0.213 306 L C 1.856 178.666 176.870 -0.100 0.000 1.100 306 L CA 2.760 57.502 54.840 -0.163 0.000 0.765 306 L CB -0.223 41.679 42.059 -0.262 0.000 0.904 306 L HN 0.398 nan 8.230 nan 0.000 0.437 307 D N -1.247 119.108 120.400 -0.074 0.000 2.384 307 D HA -0.128 4.500 4.640 -0.020 0.000 0.222 307 D C 1.814 178.098 176.300 -0.028 0.000 0.976 307 D CA 0.963 54.940 54.000 -0.039 0.000 0.915 307 D CB -0.171 40.617 40.800 -0.020 0.000 0.896 307 D HN 0.364 nan 8.370 nan 0.000 0.523 308 A N 0.120 122.919 122.820 -0.035 0.000 2.030 308 A HA 0.198 4.506 4.320 -0.020 0.000 0.215 308 A C 2.123 179.696 177.584 -0.017 0.000 1.164 308 A CA 0.364 52.388 52.037 -0.022 0.000 0.697 308 A CB -0.241 18.745 19.000 -0.023 0.000 0.827 308 A HN 0.312 nan 8.150 nan 0.000 0.457 309 I N -1.723 118.832 120.570 -0.025 0.000 3.526 309 I HA 0.163 4.321 4.170 -0.020 0.000 0.294 309 I C 1.147 177.257 176.117 -0.011 0.000 1.229 309 I CA 0.818 62.109 61.300 -0.015 0.000 1.408 309 I CB 0.433 38.424 38.000 -0.015 0.000 1.127 309 I HN 0.250 nan 8.210 nan 0.000 0.439 310 A N 2.662 125.471 122.820 -0.018 0.000 3.410 310 A HA 0.435 4.743 4.320 -0.020 0.000 0.276 310 A C -2.613 174.967 177.584 -0.007 0.000 0.995 310 A CA -1.017 51.015 52.037 -0.008 0.000 0.934 310 A CB -0.289 18.709 19.000 -0.004 0.000 1.191 310 A HN -0.091 nan 8.150 nan 0.000 0.511 311 P HA 0.143 nan 4.420 nan 0.000 0.274 311 P C -0.120 177.187 177.300 0.011 0.000 1.237 311 P CA -0.233 62.869 63.100 0.003 0.000 0.793 311 P CB 0.897 32.600 31.700 0.005 0.000 0.977 312 K N 0.761 121.169 120.400 0.014 0.000 2.455 312 K HA 0.012 4.320 4.320 -0.020 0.000 0.269 312 K C 2.008 178.619 176.600 0.017 0.000 0.972 312 K CA 0.660 56.957 56.287 0.017 0.000 0.938 312 K CB 0.193 32.703 32.500 0.017 0.000 0.931 312 K HN 0.392 nan 8.250 nan 0.000 0.507 313 R N 2.946 123.456 120.500 0.017 0.000 2.234 313 R HA -0.294 4.035 4.340 -0.020 0.000 0.241 313 R C 1.836 178.146 176.300 0.016 0.000 1.115 313 R CA 2.835 58.944 56.100 0.015 0.000 0.913 313 R CB -2.091 28.217 30.300 0.014 0.000 0.911 313 R HN 0.950 nan 8.270 nan 0.000 0.430 314 E N 0.089 120.299 120.200 0.017 0.000 2.409 314 E HA -0.051 4.287 4.350 -0.020 0.000 0.198 314 E C 2.409 179.026 176.600 0.028 0.000 1.024 314 E CA 1.133 57.545 56.400 0.021 0.000 0.861 314 E CB -0.211 29.499 29.700 0.017 0.000 0.788 314 E HN 0.753 nan 8.360 nan 0.000 0.521 315 K N 1.579 121.993 120.400 0.024 0.000 2.365 315 K HA 0.001 4.309 4.320 -0.020 0.000 0.199 315 K C 1.337 177.961 176.600 0.040 0.000 1.045 315 K CA 0.960 57.263 56.287 0.026 0.000 0.962 315 K CB -0.645 31.865 32.500 0.017 0.000 0.759 315 K HN 0.033 nan 8.250 nan 0.000 0.469 316 T N -0.191 114.389 114.554 0.043 0.000 2.910 316 T HA 0.189 4.527 4.350 -0.020 0.000 0.293 316 T C 0.603 175.363 174.700 0.100 0.000 1.015 316 T CA -0.366 61.768 62.100 0.056 0.000 1.094 316 T CB 1.128 70.013 68.868 0.029 0.000 0.968 316 T HN 0.488 nan 8.240 nan 0.000 0.521 317 H N 0.786 119.855 119.070 -0.003 0.000 2.521 317 H HA 0.306 4.850 4.556 -0.019 0.000 0.267 317 H C 0.883 176.210 175.328 -0.003 0.000 0.963 317 H CA 0.228 56.275 56.048 -0.002 0.000 1.175 317 H CB 0.714 30.474 29.762 -0.002 0.000 1.450 317 H HN 0.707 nan 8.280 nan 0.000 0.472 318 G N -0.029 108.758 108.800 -0.023 0.000 2.537 318 G HA2 0.219 4.167 3.960 -0.020 0.000 0.323 318 G HA3 0.219 4.167 3.960 -0.020 0.000 0.323 318 G C 0.116 174.990 174.900 -0.043 0.000 1.207 318 G CA -0.382 44.673 45.100 -0.075 0.000 0.976 318 G HN 0.243 nan 8.290 nan 0.000 0.487 319 E N -0.804 119.368 120.200 -0.046 0.000 2.110 319 E HA -0.119 4.219 4.350 -0.020 0.000 0.193 319 E C 2.635 179.225 176.600 -0.017 0.000 0.988 319 E CA 0.888 57.270 56.400 -0.031 0.000 0.804 319 E CB 0.015 29.697 29.700 -0.031 0.000 0.745 319 E HN 0.236 nan 8.360 nan 0.000 0.458 320 V N 1.432 121.341 119.914 -0.009 0.000 2.295 320 V HA -0.292 3.816 4.120 -0.020 0.000 0.246 320 V C 1.938 178.033 176.094 0.001 0.000 1.049 320 V CA 2.100 64.399 62.300 -0.002 0.000 1.024 320 V CB -0.543 31.283 31.823 0.005 0.000 0.648 320 V HN 0.284 nan 8.190 nan 0.000 0.447 321 E N -0.064 120.141 120.200 0.008 0.000 2.097 321 E HA -0.303 4.035 4.350 -0.020 0.000 0.196 321 E C 2.398 179.000 176.600 0.003 0.000 1.000 321 E CA 1.582 57.989 56.400 0.011 0.000 0.804 321 E CB -0.234 29.481 29.700 0.025 0.000 0.740 321 E HN 0.414 nan 8.360 nan 0.000 0.454 322 R N 0.608 121.107 120.500 -0.002 0.000 2.115 322 R HA -0.004 4.324 4.340 -0.020 0.000 0.226 322 R C 2.287 178.581 176.300 -0.011 0.000 1.100 322 R CA 0.862 56.958 56.100 -0.006 0.000 0.980 322 R CB 0.016 30.309 30.300 -0.011 0.000 0.875 322 R HN -0.028 nan 8.270 nan 0.000 0.445 323 R N 0.064 120.556 120.500 -0.013 0.000 2.120 323 R HA -0.054 4.274 4.340 -0.020 0.000 0.234 323 R C 1.815 178.103 176.300 -0.021 0.000 1.123 323 R CA 1.396 57.486 56.100 -0.017 0.000 0.975 323 R CB -0.117 30.174 30.300 -0.016 0.000 0.866 323 R HN 0.234 nan 8.270 nan 0.000 0.446 324 I N -0.425 120.136 120.570 -0.016 0.000 2.333 324 I HA -0.206 3.952 4.170 -0.020 0.000 0.246 324 I C 2.069 178.174 176.117 -0.020 0.000 1.106 324 I CA 0.694 61.984 61.300 -0.018 0.000 1.411 324 I CB -0.159 37.836 38.000 -0.009 0.000 1.082 324 I HN -0.009 nan 8.210 nan 0.000 0.420 325 V N 0.514 120.421 119.914 -0.011 0.000 2.332 325 V HA -0.300 3.808 4.120 -0.020 0.000 0.248 325 V C 2.569 178.655 176.094 -0.013 0.000 1.055 325 V CA 2.278 64.575 62.300 -0.005 0.000 1.038 325 V CB -0.738 31.086 31.823 0.002 0.000 0.651 325 V HN 0.379 nan 8.190 nan 0.000 0.450 326 S N -0.582 115.106 115.700 -0.020 0.000 2.356 326 S HA -0.295 4.163 4.470 -0.020 0.000 0.223 326 S C 2.017 176.585 174.600 -0.053 0.000 1.032 326 S CA 1.799 59.981 58.200 -0.029 0.000 1.005 326 S CB -0.403 62.781 63.200 -0.026 0.000 0.867 326 S HN 0.642 nan 8.310 nan 0.000 0.449 327 Q N 1.344 121.108 119.800 -0.060 0.000 2.112 327 Q HA -0.128 4.200 4.340 -0.020 0.000 0.206 327 Q C 2.014 177.928 176.000 -0.143 0.000 0.987 327 Q CA 1.463 57.211 55.803 -0.092 0.000 0.858 327 Q CB -0.693 27.999 28.738 -0.077 0.000 0.905 327 Q HN 0.458 nan 8.270 nan 0.000 0.420 328 L N -0.491 120.666 121.223 -0.111 0.000 2.056 328 L HA -0.053 4.275 4.340 -0.020 0.000 0.207 328 L C 2.023 178.814 176.870 -0.133 0.000 1.078 328 L CA 1.607 56.367 54.840 -0.133 0.000 0.749 328 L CB -0.552 41.495 42.059 -0.020 0.000 0.901 328 L HN 0.393 nan 8.230 nan 0.000 0.433 329 L N -1.033 120.150 121.223 -0.068 0.000 2.046 329 L HA -0.220 4.108 4.340 -0.020 0.000 0.208 329 L C 2.334 179.141 176.870 -0.105 0.000 1.077 329 L CA 1.788 56.596 54.840 -0.052 0.000 0.747 329 L CB -1.097 40.950 42.059 -0.021 0.000 0.896 329 L HN 0.305 nan 8.230 nan 0.000 0.432 330 T N 0.254 114.733 114.554 -0.125 0.000 2.643 330 T HA -0.164 4.174 4.350 -0.020 0.000 0.264 330 T C 1.968 176.548 174.700 -0.201 0.000 1.045 330 T CA 1.232 63.251 62.100 -0.135 0.000 1.155 330 T CB -0.384 68.412 68.868 -0.121 0.000 0.863 330 T HN 0.168 nan 8.240 nan 0.000 0.420 331 L N 0.438 121.463 121.223 -0.330 0.000 2.089 331 L HA -0.177 4.151 4.340 -0.020 0.000 0.213 331 L C 2.799 179.434 176.870 -0.393 0.000 1.079 331 L CA 1.022 55.549 54.840 -0.521 0.000 0.758 331 L CB -0.655 40.732 42.059 -1.119 0.000 0.891 331 L HN 0.269 nan 8.230 nan 0.000 0.433 332 M N -0.650 118.771 119.600 -0.299 0.000 2.067 332 M HA -0.206 4.262 4.480 -0.020 0.000 0.260 332 M C 1.993 178.222 176.300 -0.118 0.000 1.069 332 M CA 1.766 56.979 55.300 -0.145 0.000 1.117 332 M CB -1.129 31.369 32.600 -0.170 0.000 1.334 332 M HN 0.232 nan 8.290 nan 0.000 0.407 333 D N 0.051 120.382 120.400 -0.115 0.000 2.182 333 D HA -0.096 4.532 4.640 -0.020 0.000 0.201 333 D C 1.955 178.214 176.300 -0.069 0.000 0.986 333 D CA 1.568 55.519 54.000 -0.082 0.000 0.847 333 D CB -0.603 40.159 40.800 -0.063 0.000 0.942 333 D HN 0.485 nan 8.370 nan 0.000 0.467 334 G N 0.400 109.151 108.800 -0.082 0.000 2.509 334 G HA2 -0.100 3.848 3.960 -0.020 0.000 0.218 334 G HA3 -0.100 3.848 3.960 -0.020 0.000 0.218 334 G C 0.833 175.711 174.900 -0.037 0.000 1.124 334 G CA -0.183 44.880 45.100 -0.061 0.000 0.776 334 G HN 0.232 nan 8.290 nan 0.000 0.547 335 L N 1.487 122.694 121.223 -0.027 0.000 2.565 335 L HA 0.136 4.464 4.340 -0.020 0.000 0.275 335 L C 0.590 177.442 176.870 -0.030 0.000 1.137 335 L CA 0.149 54.987 54.840 -0.003 0.000 0.915 335 L CB 0.427 42.496 42.059 0.016 0.000 1.232 335 L HN 0.117 nan 8.230 nan 0.000 0.473 336 K N 2.133 122.517 120.400 -0.027 0.000 2.109 336 K HA 0.150 4.458 4.320 -0.020 0.000 0.243 336 K C 0.975 177.556 176.600 -0.031 0.000 1.006 336 K CA -0.590 55.680 56.287 -0.029 0.000 0.917 336 K CB 1.158 33.645 32.500 -0.023 0.000 1.081 336 K HN 0.501 nan 8.250 nan 0.000 0.468 337 Q N 0.620 120.410 119.800 -0.017 0.000 2.135 337 Q HA -0.142 4.186 4.340 -0.020 0.000 0.204 337 Q C -0.161 175.859 176.000 0.033 0.000 0.981 337 Q CA 1.294 57.102 55.803 0.008 0.000 0.856 337 Q CB -0.305 28.454 28.738 0.035 0.000 0.902 337 Q HN 0.285 nan 8.270 nan 0.000 0.425 338 R N 1.020 121.509 120.500 -0.017 0.000 2.389 338 R HA 0.488 4.816 4.340 -0.020 0.000 0.295 338 R C -0.029 176.163 176.300 -0.179 0.000 1.075 338 R CA 0.254 56.298 56.100 -0.092 0.000 1.005 338 R CB 0.668 30.937 30.300 -0.051 0.000 0.987 338 R HN 0.320 nan 8.270 nan 0.000 0.452 339 A N 2.084 124.671 122.820 -0.388 0.000 3.243 339 A HA -0.138 4.170 4.320 -0.020 0.000 0.260 339 A C 0.081 177.521 177.584 -0.240 0.000 1.365 339 A CA 0.167 52.013 52.037 -0.318 0.000 0.771 339 A CB -2.380 16.533 19.000 -0.145 0.000 1.025 339 A HN 0.946 nan 8.150 nan 0.000 0.527 340 H N -0.680 118.386 119.070 -0.008 0.000 3.157 340 H HA 0.368 4.912 4.556 -0.020 0.000 0.299 340 H C 0.319 175.637 175.328 -0.017 0.000 0.961 340 H CA 0.690 56.721 56.048 -0.028 0.000 1.428 340 H CB 0.081 29.826 29.762 -0.027 0.000 1.459 340 H HN 1.388 nan 8.280 nan 0.000 0.566 341 V N 1.749 121.707 119.914 0.074 0.000 2.851 341 V HA 0.521 4.629 4.120 -0.020 0.000 0.307 341 V C -0.455 175.635 176.094 -0.007 0.000 1.129 341 V CA -1.117 61.203 62.300 0.033 0.000 0.932 341 V CB 2.055 33.865 31.823 -0.022 0.000 1.024 341 V HN 0.662 nan 8.190 nan 0.000 0.426 342 I N 3.621 124.192 120.570 0.003 0.000 2.377 342 I HA 0.550 4.708 4.170 -0.020 0.000 0.293 342 I C -0.473 175.644 176.117 0.000 0.000 0.987 342 I CA -1.071 60.225 61.300 -0.007 0.000 1.185 342 I CB 2.122 40.133 38.000 0.019 0.000 1.341 342 I HN 0.465 nan 8.210 nan 0.000 0.455 343 V N 7.249 127.163 119.914 -0.001 0.000 2.370 343 V HA 0.400 4.508 4.120 -0.020 0.000 0.279 343 V C 0.150 176.397 176.094 0.255 0.000 1.029 343 V CA -0.313 62.030 62.300 0.073 0.000 0.870 343 V CB 1.256 33.112 31.823 0.055 0.000 0.984 343 V HN 0.643 nan 8.190 nan 0.000 0.451 344 M N 4.374 124.125 119.600 0.251 0.000 2.364 344 M HA 0.825 5.293 4.480 -0.020 0.000 0.334 344 M C -0.330 176.050 176.300 0.133 0.000 1.107 344 M CA -0.421 55.050 55.300 0.286 0.000 0.988 344 M CB 2.230 35.059 32.600 0.381 0.000 1.673 344 M HN 0.665 nan 8.290 nan 0.000 0.441 345 A N 1.910 124.694 122.820 -0.060 0.000 2.486 345 A HA 0.942 5.250 4.320 -0.020 0.000 0.300 345 A C -1.408 176.002 177.584 -0.291 0.000 1.048 345 A CA -0.664 51.146 52.037 -0.377 0.000 0.696 345 A CB 1.487 20.102 19.000 -0.642 0.000 1.278 345 A HN 0.889 nan 8.150 nan 0.000 0.405 346 A N 0.739 123.379 122.820 -0.300 0.000 2.337 346 A HA 0.971 5.279 4.320 -0.020 0.000 0.331 346 A C -0.056 177.445 177.584 -0.138 0.000 1.137 346 A CA -0.107 51.862 52.037 -0.113 0.000 0.807 346 A CB 1.609 20.675 19.000 0.110 0.000 1.250 346 A HN 1.772 nan 8.150 nan 0.000 0.468 347 T N -0.733 113.782 114.554 -0.065 0.000 2.792 347 T HA 0.315 4.653 4.350 -0.020 0.000 0.303 347 T C 0.202 174.957 174.700 0.091 0.000 1.310 347 T CA -0.400 61.697 62.100 -0.005 0.000 1.007 347 T CB 0.917 69.784 68.868 -0.002 0.000 1.335 347 T HN 0.652 nan 8.240 nan 0.000 0.504 348 N N 0.212 118.963 118.700 0.085 0.000 2.463 348 N HA 0.188 4.916 4.740 -0.020 0.000 0.181 348 N C 0.417 175.992 175.510 0.109 0.000 1.078 348 N CA 0.064 53.166 53.050 0.087 0.000 0.902 348 N CB 0.348 38.860 38.487 0.040 0.000 0.970 348 N HN 0.350 nan 8.380 nan 0.000 0.451 349 R N -1.157 119.438 120.500 0.159 0.000 3.062 349 R HA 0.097 4.425 4.340 -0.020 0.000 0.279 349 R C -2.553 173.742 176.300 -0.008 0.000 1.003 349 R CA -0.836 55.263 56.100 -0.002 0.000 0.872 349 R CB 0.325 30.584 30.300 -0.068 0.000 1.280 349 R HN -0.319 nan 8.270 nan 0.000 0.516 350 P HA -0.222 nan 4.420 nan 0.000 0.213 350 P C 0.284 177.592 177.300 0.012 0.000 1.176 350 P CA 1.985 65.016 63.100 -0.114 0.000 0.919 350 P CB -0.035 31.500 31.700 -0.274 0.000 0.791 351 N N -0.459 118.219 118.700 -0.037 0.000 2.122 351 N HA -0.204 4.524 4.740 -0.020 0.000 0.199 351 N C 1.648 177.165 175.510 0.012 0.000 1.007 351 N CA 1.951 54.994 53.050 -0.011 0.000 0.892 351 N CB -1.413 37.061 38.487 -0.023 0.000 1.050 351 N HN 0.197 nan 8.380 nan 0.000 0.468 352 S N 2.118 117.831 115.700 0.021 0.000 2.427 352 S HA -0.149 4.309 4.470 -0.020 0.000 0.231 352 S C 1.448 176.061 174.600 0.023 0.000 1.045 352 S CA 0.917 59.132 58.200 0.024 0.000 1.154 352 S CB -0.673 62.549 63.200 0.036 0.000 1.093 352 S HN 0.302 nan 8.310 nan 0.000 0.422 353 I N 2.195 122.786 120.570 0.035 0.000 3.205 353 I HA -0.043 4.115 4.170 -0.020 0.000 0.287 353 I C 0.627 176.762 176.117 0.029 0.000 1.266 353 I CA 0.118 61.430 61.300 0.020 0.000 1.378 353 I CB 0.054 38.066 38.000 0.019 0.000 1.347 353 I HN 0.238 nan 8.210 nan 0.000 0.603 354 D N 4.378 124.794 120.400 0.026 0.000 2.316 354 D HA 0.174 4.802 4.640 -0.020 0.000 0.245 354 D C -1.701 174.630 176.300 0.053 0.000 1.171 354 D CA -1.936 52.085 54.000 0.034 0.000 0.856 354 D CB 1.669 42.487 40.800 0.030 0.000 1.090 354 D HN 0.160 nan 8.370 nan 0.000 0.476 355 P HA -0.229 nan 4.420 nan 0.000 0.219 355 P C 0.986 178.329 177.300 0.072 0.000 1.151 355 P CA 1.671 64.808 63.100 0.062 0.000 0.850 355 P CB 0.224 31.952 31.700 0.047 0.000 0.784 356 A N -0.942 121.916 122.820 0.063 0.000 1.978 356 A HA -0.175 4.133 4.320 -0.020 0.000 0.220 356 A C 2.065 179.705 177.584 0.093 0.000 1.170 356 A CA 1.372 53.447 52.037 0.065 0.000 0.636 356 A CB -1.596 17.432 19.000 0.047 0.000 0.810 356 A HN 0.183 nan 8.150 nan 0.000 0.448 357 L N -0.828 120.472 121.223 0.129 0.000 2.456 357 L HA -0.116 4.212 4.340 -0.020 0.000 0.224 357 L C 2.454 179.487 176.870 0.272 0.000 1.148 357 L CA 0.400 55.383 54.840 0.240 0.000 0.825 357 L CB -0.309 41.914 42.059 0.273 0.000 0.937 357 L HN 0.280 nan 8.230 nan 0.000 0.450 358 R N -0.029 120.577 120.500 0.177 0.000 2.127 358 R HA 0.076 4.404 4.340 -0.020 0.000 0.217 358 R C 0.672 177.046 176.300 0.124 0.000 1.074 358 R CA 0.086 56.283 56.100 0.162 0.000 0.991 358 R CB -0.385 29.997 30.300 0.136 0.000 0.895 358 R HN 0.310 nan 8.270 nan 0.000 0.450 359 R N 1.228 121.791 120.500 0.105 0.000 2.505 359 R HA -0.140 4.188 4.340 -0.020 0.000 0.274 359 R C -0.133 176.234 176.300 0.112 0.000 0.955 359 R CA 0.043 56.207 56.100 0.108 0.000 1.109 359 R CB -0.074 30.276 30.300 0.083 0.000 0.890 359 R HN 0.012 nan 8.270 nan 0.000 0.415 360 F N 2.627 122.581 119.950 0.006 0.000 2.506 360 F HA 0.002 4.517 4.527 -0.020 0.000 0.387 360 F C 1.216 177.001 175.800 -0.026 0.000 1.053 360 F CA 1.875 59.873 58.000 -0.004 0.000 1.083 360 F CB -0.013 38.988 39.000 0.001 0.000 1.010 360 F HN 0.770 nan 8.300 nan 0.000 0.551 361 G N 4.846 113.403 108.800 -0.405 0.000 2.624 361 G HA2 -0.171 3.777 3.960 -0.020 0.000 0.190 361 G HA3 -0.171 3.777 3.960 -0.020 0.000 0.190 361 G C 0.654 175.385 174.900 -0.281 0.000 1.008 361 G CA -0.036 44.863 45.100 -0.335 0.000 0.731 361 G HN 0.637 nan 8.290 nan 0.000 0.478 362 R N -0.901 119.450 120.500 -0.249 0.000 2.261 362 R HA 0.640 4.968 4.340 -0.020 0.000 0.116 362 R C -0.085 175.947 176.300 -0.447 0.000 1.533 362 R CA -0.617 55.255 56.100 -0.380 0.000 1.423 362 R CB -0.256 29.912 30.300 -0.221 0.000 1.225 362 R HN 0.019 nan 8.270 nan 0.000 0.476 363 F N 2.860 122.791 119.950 -0.031 0.000 2.662 363 F HA 0.069 4.585 4.527 -0.019 0.000 0.365 363 F C 0.304 176.091 175.800 -0.022 0.000 1.222 363 F CA -0.253 57.727 58.000 -0.034 0.000 1.315 363 F CB -0.380 38.598 39.000 -0.036 0.000 1.711 363 F HN 0.395 nan 8.300 nan 0.000 0.651 364 D N -0.836 119.583 120.400 0.032 0.000 2.339 364 D HA -0.016 4.612 4.640 -0.020 0.000 0.217 364 D C 0.357 176.692 176.300 0.059 0.000 1.050 364 D CA 0.101 54.129 54.000 0.047 0.000 0.856 364 D CB 0.054 40.839 40.800 -0.024 0.000 0.922 364 D HN 0.179 nan 8.370 nan 0.000 0.518 365 R N 1.093 121.630 120.500 0.062 0.000 2.337 365 R HA 0.448 4.776 4.340 -0.020 0.000 0.319 365 R C -0.696 175.644 176.300 0.067 0.000 0.954 365 R CA -0.354 55.782 56.100 0.059 0.000 0.840 365 R CB 1.293 31.614 30.300 0.034 0.000 1.164 365 R HN 0.162 nan 8.270 nan 0.000 0.472 366 E N 2.047 122.286 120.200 0.066 0.000 2.176 366 E HA 0.357 4.695 4.350 -0.020 0.000 0.267 366 E C -0.819 175.818 176.600 0.061 0.000 0.893 366 E CA -0.824 55.596 56.400 0.033 0.000 0.761 366 E CB 2.742 32.523 29.700 0.135 0.000 1.133 366 E HN 0.157 nan 8.360 nan 0.000 0.409 367 V N 2.610 122.532 119.914 0.015 0.000 2.378 367 V HA 0.167 4.275 4.120 -0.020 0.000 0.288 367 V C -0.543 175.609 176.094 0.095 0.000 1.016 367 V CA -0.857 61.476 62.300 0.055 0.000 0.840 367 V CB 1.503 33.345 31.823 0.031 0.000 0.994 367 V HN 0.697 nan 8.190 nan 0.000 0.431 368 D N 4.955 125.447 120.400 0.153 0.000 2.280 368 D HA 0.439 5.067 4.640 -0.020 0.000 0.243 368 D C -0.377 175.986 176.300 0.104 0.000 1.129 368 D CA -0.174 53.938 54.000 0.188 0.000 0.848 368 D CB 0.854 41.755 40.800 0.168 0.000 1.107 368 D HN 0.511 nan 8.370 nan 0.000 0.471 369 I N 4.498 125.128 120.570 0.099 0.000 2.460 369 I HA 0.354 4.512 4.170 -0.020 0.000 0.277 369 I C 1.238 177.386 176.117 0.052 0.000 1.057 369 I CA -0.858 60.478 61.300 0.060 0.000 1.179 369 I CB 1.178 39.208 38.000 0.051 0.000 1.329 369 I HN 0.469 nan 8.210 nan 0.000 0.478 370 G N 5.821 114.644 108.800 0.038 0.000 2.479 370 G HA2 0.362 4.310 3.960 -0.020 0.000 0.275 370 G HA3 0.362 4.310 3.960 -0.020 0.000 0.275 370 G C 0.200 175.108 174.900 0.013 0.000 1.421 370 G CA -0.621 44.493 45.100 0.023 0.000 1.059 370 G HN 0.646 nan 8.290 nan 0.000 0.535 371 I N -1.386 119.181 120.570 -0.004 0.000 2.612 371 I HA 0.495 4.653 4.170 -0.020 0.000 0.295 371 I C -2.330 173.781 176.117 -0.010 0.000 1.011 371 I CA -1.846 59.446 61.300 -0.013 0.000 1.326 371 I CB 1.190 39.162 38.000 -0.048 0.000 1.427 371 I HN 0.124 nan 8.210 nan 0.000 0.537 372 P HA 0.148 nan 4.420 nan 0.000 0.272 372 P C -1.247 176.055 177.300 0.003 0.000 1.230 372 P CA -0.174 62.931 63.100 0.009 0.000 0.788 372 P CB 0.449 32.163 31.700 0.023 0.000 0.949 373 D N -0.134 120.274 120.400 0.014 0.000 2.549 373 D HA 0.272 4.900 4.640 -0.020 0.000 0.270 373 D C 0.947 177.267 176.300 0.033 0.000 1.181 373 D CA -0.730 53.286 54.000 0.027 0.000 1.070 373 D CB 0.247 41.064 40.800 0.029 0.000 1.154 373 D HN 0.236 nan 8.370 nan 0.000 0.602 374 A N -0.146 122.700 122.820 0.044 0.000 1.948 374 A HA -0.183 4.125 4.320 -0.020 0.000 0.220 374 A C 2.080 179.675 177.584 0.018 0.000 1.177 374 A CA 2.463 54.519 52.037 0.033 0.000 0.636 374 A CB -1.262 17.757 19.000 0.032 0.000 0.815 374 A HN 0.661 nan 8.150 nan 0.000 0.449 375 T N -0.461 114.103 114.554 0.016 0.000 2.701 375 T HA 0.000 4.338 4.350 -0.020 0.000 0.263 375 T C 2.029 176.734 174.700 0.009 0.000 1.040 375 T CA 1.422 63.528 62.100 0.009 0.000 1.147 375 T CB -0.749 68.124 68.868 0.008 0.000 0.865 375 T HN 0.577 nan 8.240 nan 0.000 0.426 376 G N 1.581 110.388 108.800 0.012 0.000 2.421 376 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.216 376 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.216 376 G C 1.711 176.622 174.900 0.018 0.000 1.171 376 G CA 0.378 45.484 45.100 0.012 0.000 0.775 376 G HN 0.388 nan 8.290 nan 0.000 0.543 377 R N -0.476 120.039 120.500 0.024 0.000 2.103 377 R HA -0.102 4.226 4.340 -0.020 0.000 0.242 377 R C 2.497 178.815 176.300 0.029 0.000 1.142 377 R CA 1.352 57.473 56.100 0.034 0.000 0.960 377 R CB -0.711 29.607 30.300 0.031 0.000 0.858 377 R HN 0.392 nan 8.270 nan 0.000 0.439 378 L N 1.746 122.977 121.223 0.015 0.000 1.971 378 L HA -0.232 4.096 4.340 -0.020 0.000 0.215 378 L C 1.862 178.739 176.870 0.010 0.000 1.072 378 L CA 1.924 56.767 54.840 0.005 0.000 0.758 378 L CB -0.583 41.474 42.059 -0.004 0.000 0.889 378 L HN 0.133 nan 8.230 nan 0.000 0.433 379 E N -0.292 119.912 120.200 0.007 0.000 2.048 379 E HA -0.298 4.040 4.350 -0.020 0.000 0.202 379 E C 2.202 178.802 176.600 0.001 0.000 1.021 379 E CA 2.305 58.706 56.400 0.000 0.000 0.825 379 E CB -0.404 29.293 29.700 -0.005 0.000 0.756 379 E HN 0.604 nan 8.360 nan 0.000 0.454 380 I N 0.857 121.436 120.570 0.016 0.000 2.194 380 I HA -0.325 3.833 4.170 -0.020 0.000 0.246 380 I C 2.396 178.559 176.117 0.077 0.000 1.093 380 I CA 1.121 62.440 61.300 0.032 0.000 1.355 380 I CB -0.317 37.734 38.000 0.084 0.000 1.046 380 I HN 0.149 nan 8.210 nan 0.000 0.413 381 L N -0.059 121.221 121.223 0.095 0.000 2.131 381 L HA -0.239 4.089 4.340 -0.020 0.000 0.210 381 L C 2.620 179.554 176.870 0.106 0.000 1.092 381 L CA 1.399 56.319 54.840 0.132 0.000 0.759 381 L CB -0.478 41.637 42.059 0.093 0.000 0.903 381 L HN 0.356 nan 8.230 nan 0.000 0.435 382 Q N -0.229 119.598 119.800 0.046 0.000 2.172 382 Q HA -0.115 4.213 4.340 -0.020 0.000 0.200 382 Q C 2.256 178.264 176.000 0.015 0.000 0.964 382 Q CA 1.116 56.938 55.803 0.030 0.000 0.855 382 Q CB -0.010 28.733 28.738 0.008 0.000 0.918 382 Q HN 0.540 nan 8.270 nan 0.000 0.444 383 I N 0.195 120.742 120.570 -0.038 0.000 2.394 383 I HA -0.216 3.942 4.170 -0.020 0.000 0.251 383 I C 1.335 177.358 176.117 -0.156 0.000 1.136 383 I CA 0.893 62.113 61.300 -0.133 0.000 1.425 383 I CB -0.151 37.695 38.000 -0.256 0.000 1.079 383 I HN 0.246 nan 8.210 nan 0.000 0.425 384 H N 0.353 119.450 119.070 0.045 0.000 2.568 384 H HA 0.208 4.752 4.556 -0.019 0.000 0.302 384 H C 1.143 176.512 175.328 0.069 0.000 1.065 384 H CA 0.833 56.910 56.048 0.050 0.000 1.140 384 H CB 0.117 29.912 29.762 0.054 0.000 1.474 384 H HN 0.401 nan 8.280 nan 0.000 0.545 385 T N -3.875 110.775 114.554 0.161 0.000 3.131 385 T HA 0.006 4.344 4.350 -0.020 0.000 0.283 385 T C 1.637 176.395 174.700 0.096 0.000 0.906 385 T CA -0.410 61.778 62.100 0.147 0.000 0.882 385 T CB 0.342 69.320 68.868 0.183 0.000 1.208 385 T HN 0.278 nan 8.240 nan 0.000 0.561 386 K N 1.980 122.420 120.400 0.067 0.000 2.286 386 K HA -0.064 4.245 4.320 -0.020 0.000 0.203 386 K C 1.343 177.973 176.600 0.050 0.000 1.045 386 K CA 1.452 57.766 56.287 0.045 0.000 0.935 386 K CB -0.415 32.096 32.500 0.019 0.000 0.737 386 K HN 0.213 nan 8.250 nan 0.000 0.460 387 N N 0.713 119.448 118.700 0.058 0.000 2.236 387 N HA 0.113 4.841 4.740 -0.020 0.000 0.196 387 N C 0.276 175.825 175.510 0.065 0.000 1.114 387 N CA 0.304 53.389 53.050 0.059 0.000 0.859 387 N CB 0.324 38.840 38.487 0.050 0.000 0.982 387 N HN 0.442 nan 8.380 nan 0.000 0.493 388 M N -0.969 118.672 119.600 0.068 0.000 2.644 388 M HA 0.418 4.886 4.480 -0.020 0.000 0.316 388 M C -0.106 176.232 176.300 0.063 0.000 1.200 388 M CA -0.744 54.595 55.300 0.064 0.000 0.944 388 M CB 2.139 34.782 32.600 0.071 0.000 1.691 388 M HN -0.349 nan 8.290 nan 0.000 0.471 389 K N 2.682 123.112 120.400 0.050 0.000 2.250 389 K HA 0.453 4.761 4.320 -0.020 0.000 0.285 389 K C -1.426 175.212 176.600 0.065 0.000 1.097 389 K CA -0.274 56.038 56.287 0.042 0.000 0.913 389 K CB 0.288 32.799 32.500 0.019 0.000 1.179 389 K HN 0.742 nan 8.250 nan 0.000 0.462 390 L N 3.457 124.724 121.223 0.074 0.000 2.326 390 L HA 0.303 4.631 4.340 -0.020 0.000 0.278 390 L C 0.523 177.429 176.870 0.061 0.000 1.092 390 L CA -0.629 54.269 54.840 0.096 0.000 0.810 390 L CB 1.407 43.516 42.059 0.083 0.000 1.153 390 L HN 0.663 nan 8.230 nan 0.000 0.439 391 A N 1.742 124.605 122.820 0.072 0.000 2.371 391 A HA 0.087 4.395 4.320 -0.020 0.000 0.257 391 A C 0.652 178.250 177.584 0.023 0.000 1.089 391 A CA -0.374 51.689 52.037 0.044 0.000 0.794 391 A CB 0.258 19.290 19.000 0.054 0.000 1.029 391 A HN 0.856 nan 8.150 nan 0.000 0.488 392 D N 0.129 120.536 120.400 0.012 0.000 2.263 392 D HA -0.130 4.498 4.640 -0.020 0.000 0.208 392 D C 1.144 177.441 176.300 -0.006 0.000 0.971 392 D CA 1.747 55.748 54.000 0.000 0.000 0.867 392 D CB 0.150 40.950 40.800 -0.000 0.000 0.929 392 D HN 0.700 nan 8.370 nan 0.000 0.492 393 D N -0.294 120.107 120.400 0.002 0.000 2.336 393 D HA -0.071 4.557 4.640 -0.020 0.000 0.229 393 D C -0.011 176.279 176.300 -0.017 0.000 1.061 393 D CA 0.031 54.031 54.000 -0.000 0.000 0.875 393 D CB -0.110 40.700 40.800 0.016 0.000 0.904 393 D HN -0.045 nan 8.370 nan 0.000 0.525 394 V N 1.565 121.458 119.914 -0.035 0.000 2.385 394 V HA 0.131 4.239 4.120 -0.020 0.000 0.269 394 V C -0.166 175.831 176.094 -0.160 0.000 1.043 394 V CA -0.523 61.707 62.300 -0.117 0.000 0.906 394 V CB 1.194 32.946 31.823 -0.118 0.000 0.995 394 V HN 0.043 nan 8.190 nan 0.000 0.467 395 D N 4.813 125.097 120.400 -0.194 0.000 2.462 395 D HA 0.307 4.935 4.640 -0.020 0.000 0.249 395 D C 0.910 177.076 176.300 -0.225 0.000 1.117 395 D CA -0.299 53.605 54.000 -0.160 0.000 0.900 395 D CB 1.146 41.886 40.800 -0.100 0.000 1.039 395 D HN 0.378 nan 8.370 nan 0.000 0.516 396 L N 1.932 123.008 121.223 -0.245 0.000 2.083 396 L HA -0.089 4.239 4.340 -0.020 0.000 0.209 396 L C 2.229 179.016 176.870 -0.137 0.000 1.083 396 L CA 0.869 55.561 54.840 -0.246 0.000 0.752 396 L CB -0.146 41.802 42.059 -0.184 0.000 0.899 396 L HN 0.467 nan 8.230 nan 0.000 0.433 397 E N 0.012 120.155 120.200 -0.095 0.000 2.160 397 E HA -0.315 4.023 4.350 -0.020 0.000 0.195 397 E C 2.152 178.718 176.600 -0.057 0.000 0.991 397 E CA 1.411 57.776 56.400 -0.059 0.000 0.810 397 E CB 0.130 29.803 29.700 -0.045 0.000 0.742 397 E HN 0.321 nan 8.360 nan 0.000 0.466 398 Q N 0.335 120.092 119.800 -0.072 0.000 2.046 398 Q HA -0.112 4.216 4.340 -0.020 0.000 0.200 398 Q C 2.077 178.042 176.000 -0.059 0.000 0.975 398 Q CA 1.804 57.572 55.803 -0.058 0.000 0.836 398 Q CB -0.401 28.301 28.738 -0.060 0.000 0.896 398 Q HN 0.206 nan 8.270 nan 0.000 0.428 399 V N 1.238 121.099 119.914 -0.089 0.000 2.332 399 V HA -0.286 3.822 4.120 -0.020 0.000 0.248 399 V C 2.384 178.445 176.094 -0.054 0.000 1.055 399 V CA 1.863 64.122 62.300 -0.069 0.000 1.038 399 V CB -1.526 30.231 31.823 -0.111 0.000 0.651 399 V HN 0.506 nan 8.190 nan 0.000 0.450 400 A N 0.423 123.213 122.820 -0.050 0.000 1.902 400 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 400 A C 2.070 179.640 177.584 -0.022 0.000 1.181 400 A CA 1.969 53.989 52.037 -0.029 0.000 0.623 400 A CB -0.698 18.290 19.000 -0.019 0.000 0.818 400 A HN 0.590 nan 8.150 nan 0.000 0.443 401 N N 0.549 119.236 118.700 -0.022 0.000 2.364 401 N HA -0.126 4.602 4.740 -0.020 0.000 0.183 401 N C 0.723 176.228 175.510 -0.009 0.000 1.022 401 N CA 1.403 54.447 53.050 -0.009 0.000 0.883 401 N CB -0.153 38.326 38.487 -0.013 0.000 0.965 401 N HN 0.860 nan 8.380 nan 0.000 0.438 402 E N -0.337 119.845 120.200 -0.031 0.000 2.609 402 E HA 0.103 4.441 4.350 -0.020 0.000 0.208 402 E C -0.322 176.225 176.600 -0.090 0.000 1.013 402 E CA -0.148 56.231 56.400 -0.035 0.000 1.093 402 E CB -0.163 29.518 29.700 -0.031 0.000 1.129 402 E HN 0.047 nan 8.360 nan 0.000 0.450 403 T N -2.677 111.812 114.554 -0.108 0.000 3.533 403 T HA 0.093 4.431 4.350 -0.020 0.000 0.275 403 T C 0.618 175.349 174.700 0.052 0.000 1.000 403 T CA -0.514 61.401 62.100 -0.309 0.000 1.015 403 T CB -0.057 68.512 68.868 -0.498 0.000 1.153 403 T HN 0.185 nan 8.240 nan 0.000 0.504 404 H N 3.056 122.156 119.070 0.051 0.000 2.522 404 H HA -0.174 4.368 4.556 -0.024 0.000 0.289 404 H C 2.374 177.784 175.328 0.138 0.000 1.070 404 H CA 3.003 59.102 56.048 0.085 0.000 1.128 404 H CB -0.866 28.936 29.762 0.066 0.000 1.440 404 H HN 0.454 nan 8.280 nan 0.000 0.651 405 G N -0.252 108.547 108.800 -0.002 0.000 2.529 405 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.219 405 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.219 405 G C -0.017 174.874 174.900 -0.015 0.000 1.177 405 G CA 1.186 46.218 45.100 -0.112 0.000 0.773 405 G HN 0.737 nan 8.290 nan 0.000 0.573 406 H N -0.393 118.651 119.070 -0.043 0.000 3.184 406 H HA 0.158 4.696 4.556 -0.030 0.000 0.300 406 H C 0.817 176.131 175.328 -0.023 0.000 0.950 406 H CA 0.616 56.653 56.048 -0.019 0.000 1.338 406 H CB 0.127 29.893 29.762 0.007 0.000 1.219 406 H HN 0.383 nan 8.280 nan 0.000 0.582 407 V N 0.275 120.230 119.914 0.068 0.000 3.204 407 V HA 0.666 4.774 4.120 -0.020 0.000 0.316 407 V C 1.546 177.684 176.094 0.072 0.000 1.160 407 V CA -0.273 62.056 62.300 0.049 0.000 1.044 407 V CB 1.593 33.425 31.823 0.015 0.000 1.136 407 V HN 0.774 nan 8.190 nan 0.000 0.455 408 G N 0.111 108.951 108.800 0.067 0.000 2.574 408 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.220 408 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.220 408 G C 1.498 176.448 174.900 0.085 0.000 1.173 408 G CA 1.892 47.048 45.100 0.093 0.000 0.772 408 G HN 1.583 nan 8.290 nan 0.000 0.585 409 A N 0.475 123.325 122.820 0.050 0.000 1.940 409 A HA -0.076 4.232 4.320 -0.020 0.000 0.219 409 A C 2.123 179.709 177.584 0.002 0.000 1.176 409 A CA 2.162 54.208 52.037 0.014 0.000 0.631 409 A CB -0.419 18.586 19.000 0.008 0.000 0.814 409 A HN 0.330 nan 8.150 nan 0.000 0.446 410 D N 0.040 120.458 120.400 0.029 0.000 2.117 410 D HA -0.107 4.521 4.640 -0.020 0.000 0.197 410 D C 1.991 178.353 176.300 0.104 0.000 0.987 410 D CA 1.236 55.270 54.000 0.058 0.000 0.829 410 D CB -0.233 40.608 40.800 0.069 0.000 0.961 410 D HN 0.492 nan 8.370 nan 0.000 0.460 411 L N 0.612 121.904 121.223 0.115 0.000 2.072 411 L HA -0.066 4.262 4.340 -0.020 0.000 0.205 411 L C 2.634 179.527 176.870 0.039 0.000 1.079 411 L CA 0.965 55.873 54.840 0.113 0.000 0.752 411 L CB -0.492 41.650 42.059 0.138 0.000 0.906 411 L HN -0.066 nan 8.230 nan 0.000 0.436 412 A N 0.353 123.136 122.820 -0.063 0.000 1.940 412 A HA -0.190 4.118 4.320 -0.020 0.000 0.219 412 A C 2.514 179.939 177.584 -0.265 0.000 1.176 412 A CA 1.979 53.754 52.037 -0.438 0.000 0.631 412 A CB -0.647 17.957 19.000 -0.659 0.000 0.814 412 A HN 0.414 nan 8.150 nan 0.000 0.446 413 A N -0.881 121.863 122.820 -0.126 0.000 1.898 413 A HA 0.113 4.421 4.320 -0.020 0.000 0.214 413 A C 2.055 179.613 177.584 -0.044 0.000 1.183 413 A CA 1.434 53.425 52.037 -0.077 0.000 0.622 413 A CB -0.582 18.392 19.000 -0.042 0.000 0.824 413 A HN 0.572 nan 8.150 nan 0.000 0.444 414 L N 0.211 121.431 121.223 -0.005 0.000 2.013 414 L HA -0.238 4.090 4.340 -0.020 0.000 0.212 414 L C 2.506 179.347 176.870 -0.049 0.000 1.073 414 L CA 2.168 57.015 54.840 0.011 0.000 0.753 414 L CB -1.014 41.091 42.059 0.076 0.000 0.890 414 L HN 0.496 nan 8.230 nan 0.000 0.432 415 C N -1.436 117.843 119.300 -0.035 0.000 2.413 415 C HA -0.162 4.286 4.460 -0.020 0.000 0.276 415 C C 2.928 177.846 174.990 -0.120 0.000 1.236 415 C CA 1.210 60.182 59.018 -0.077 0.000 1.735 415 C CB -1.181 26.581 27.740 0.037 0.000 2.031 415 C HN 0.643 nan 8.230 nan 0.000 0.474 416 S N 0.288 115.937 115.700 -0.085 0.000 2.370 416 S HA -0.166 4.292 4.470 -0.020 0.000 0.226 416 S C 1.840 176.407 174.600 -0.054 0.000 1.033 416 S CA 1.294 59.455 58.200 -0.065 0.000 1.011 416 S CB -0.311 62.855 63.200 -0.056 0.000 0.852 416 S HN 0.606 nan 8.310 nan 0.000 0.457 417 E N 1.507 121.686 120.200 -0.035 0.000 2.051 417 E HA -0.076 4.262 4.350 -0.020 0.000 0.192 417 E C 2.402 179.007 176.600 0.009 0.000 0.991 417 E CA 1.143 57.569 56.400 0.043 0.000 0.799 417 E CB -0.710 29.040 29.700 0.083 0.000 0.748 417 E HN 0.459 nan 8.360 nan 0.000 0.449 418 A N 1.862 124.587 122.820 -0.159 0.000 1.849 418 A HA -0.218 4.090 4.320 -0.020 0.000 0.217 418 A C 2.487 179.939 177.584 -0.221 0.000 1.202 418 A CA 2.906 54.748 52.037 -0.326 0.000 0.629 418 A CB -1.102 17.301 19.000 -0.996 0.000 0.834 418 A HN 0.294 nan 8.150 nan 0.000 0.447 419 A N -0.381 122.319 122.820 -0.201 0.000 1.869 419 A HA -0.207 4.101 4.320 -0.020 0.000 0.218 419 A C 2.230 179.761 177.584 -0.089 0.000 1.203 419 A CA 1.948 53.918 52.037 -0.111 0.000 0.638 419 A CB -0.965 17.992 19.000 -0.072 0.000 0.831 419 A HN 0.539 nan 8.150 nan 0.000 0.450 420 L N -1.143 120.037 121.223 -0.072 0.000 2.043 420 L HA -0.286 4.043 4.340 -0.020 0.000 0.212 420 L C 2.906 179.705 176.870 -0.117 0.000 1.075 420 L CA 1.899 56.699 54.840 -0.066 0.000 0.752 420 L CB -0.541 41.501 42.059 -0.029 0.000 0.891 420 L HN 0.593 nan 8.230 nan 0.000 0.432 421 Q N 0.246 119.955 119.800 -0.152 0.000 2.096 421 Q HA -0.196 4.132 4.340 -0.020 0.000 0.204 421 Q C 2.144 177.991 176.000 -0.254 0.000 0.982 421 Q CA 2.158 57.766 55.803 -0.325 0.000 0.850 421 Q CB -0.230 28.292 28.738 -0.360 0.000 0.901 421 Q HN 0.444 nan 8.270 nan 0.000 0.422 422 A N 0.203 122.926 122.820 -0.162 0.000 1.873 422 A HA -0.104 4.204 4.320 -0.020 0.000 0.215 422 A C 2.169 179.691 177.584 -0.103 0.000 1.186 422 A CA 1.435 53.402 52.037 -0.117 0.000 0.616 422 A CB -0.747 18.209 19.000 -0.073 0.000 0.823 422 A HN 0.478 nan 8.150 nan 0.000 0.442 423 I N -0.819 119.697 120.570 -0.091 0.000 2.208 423 I HA -0.293 3.865 4.170 -0.020 0.000 0.245 423 I C 2.761 178.826 176.117 -0.087 0.000 1.097 423 I CA 1.369 62.626 61.300 -0.073 0.000 1.363 423 I CB -0.358 37.608 38.000 -0.057 0.000 1.051 423 I HN 0.302 nan 8.210 nan 0.000 0.413 424 R N 0.780 121.209 120.500 -0.119 0.000 2.105 424 R HA -0.176 4.152 4.340 -0.020 0.000 0.239 424 R C 2.280 178.507 176.300 -0.123 0.000 1.135 424 R CA 1.340 57.364 56.100 -0.127 0.000 0.967 424 R CB -0.172 30.022 30.300 -0.178 0.000 0.861 424 R HN 0.417 nan 8.270 nan 0.000 0.442 425 K N 0.746 121.063 120.400 -0.138 0.000 1.965 425 K HA -0.131 4.177 4.320 -0.020 0.000 0.214 425 K C 1.717 178.271 176.600 -0.077 0.000 1.046 425 K CA 1.385 57.603 56.287 -0.115 0.000 0.944 425 K CB -0.089 32.341 32.500 -0.117 0.000 0.726 425 K HN 0.020 nan 8.250 nan 0.000 0.441 426 K N 0.262 120.622 120.400 -0.066 0.000 2.589 426 K HA 0.016 4.324 4.320 -0.020 0.000 0.192 426 K C 1.982 178.556 176.600 -0.043 0.000 1.029 426 K CA 0.560 56.819 56.287 -0.047 0.000 1.031 426 K CB -0.065 32.411 32.500 -0.040 0.000 0.821 426 K HN 0.212 nan 8.250 nan 0.000 0.502 427 M N 0.096 119.666 119.600 -0.050 0.000 2.299 427 M HA -0.037 4.431 4.480 -0.020 0.000 0.264 427 M C 1.646 177.924 176.300 -0.036 0.000 1.095 427 M CA 1.689 56.965 55.300 -0.041 0.000 1.165 427 M CB -0.635 31.937 32.600 -0.047 0.000 1.349 427 M HN -0.060 nan 8.290 nan 0.000 0.446 428 D N 1.234 121.610 120.400 -0.040 0.000 2.271 428 D HA -0.088 4.540 4.640 -0.020 0.000 0.207 428 D C 1.670 177.954 176.300 -0.027 0.000 0.983 428 D CA 1.153 55.133 54.000 -0.034 0.000 0.878 428 D CB -0.509 40.269 40.800 -0.037 0.000 0.920 428 D HN 0.635 nan 8.370 nan 0.000 0.479 429 L N 0.451 121.658 121.223 -0.028 0.000 2.740 429 L HA -0.069 4.260 4.340 -0.020 0.000 0.242 429 L C 0.658 177.517 176.870 -0.018 0.000 1.175 429 L CA 0.126 54.953 54.840 -0.022 0.000 0.859 429 L CB -0.501 41.544 42.059 -0.023 0.000 0.992 429 L HN 0.103 nan 8.230 nan 0.000 0.454 430 I N -0.658 119.901 120.570 -0.019 0.000 6.063 430 I HA -0.255 3.903 4.170 -0.020 0.000 0.126 430 I C -0.778 175.330 176.117 -0.014 0.000 1.820 430 I CA 0.105 61.396 61.300 -0.015 0.000 2.040 430 I CB -1.558 36.434 38.000 -0.012 0.000 3.431 430 I HN 0.273 nan 8.210 nan 0.000 0.170 431 D N 3.656 124.047 120.400 -0.016 0.000 2.545 431 D HA 0.298 4.926 4.640 -0.020 0.000 0.227 431 D C 1.376 177.670 176.300 -0.011 0.000 1.150 431 D CA -0.259 53.733 54.000 -0.014 0.000 1.046 431 D CB 0.520 41.310 40.800 -0.016 0.000 1.098 431 D HN 0.234 nan 8.370 nan 0.000 0.502 432 L N 0.333 121.551 121.223 -0.008 0.000 5.203 432 L HA -0.350 3.978 4.340 -0.020 0.000 0.456 432 L C 0.688 177.554 176.870 -0.006 0.000 1.035 432 L CA 1.640 56.477 54.840 -0.006 0.000 0.921 432 L CB -1.246 40.811 42.059 -0.003 0.000 1.619 432 L HN 0.477 nan 8.230 nan 0.000 0.823 433 E N -0.270 119.925 120.200 -0.009 0.000 2.570 433 E HA 0.125 4.463 4.350 -0.020 0.000 0.274 433 E C 1.235 177.830 176.600 -0.008 0.000 1.073 433 E CA 1.254 57.648 56.400 -0.010 0.000 1.005 433 E CB 0.028 29.720 29.700 -0.014 0.000 1.008 433 E HN 0.473 nan 8.360 nan 0.000 0.460 434 D N 0.601 120.996 120.400 -0.008 0.000 2.330 434 D HA -0.181 4.447 4.640 -0.020 0.000 0.168 434 D C 0.066 176.363 176.300 -0.005 0.000 0.992 434 D CA 1.480 55.475 54.000 -0.007 0.000 1.025 434 D CB -1.396 39.400 40.800 -0.007 0.000 1.089 434 D HN 0.516 nan 8.370 nan 0.000 0.487 435 E N 0.102 120.300 120.200 -0.004 0.000 2.221 435 E HA 0.569 4.907 4.350 -0.020 0.000 0.268 435 E C -0.118 176.482 176.600 -0.001 0.000 0.933 435 E CA -0.280 56.119 56.400 -0.002 0.000 0.809 435 E CB 1.657 31.357 29.700 -0.001 0.000 1.190 435 E HN 0.324 nan 8.360 nan 0.000 0.406 436 T N 2.883 117.437 114.554 0.000 0.000 2.777 436 T HA -0.080 4.258 4.350 -0.020 0.000 0.273 436 T C 0.843 175.546 174.700 0.005 0.000 1.016 436 T CA -0.020 62.081 62.100 0.002 0.000 1.156 436 T CB -0.158 68.712 68.868 0.002 0.000 1.019 436 T HN 0.222 nan 8.240 nan 0.000 0.503 437 I N 2.858 123.431 120.570 0.005 0.000 3.094 437 I HA -0.005 4.153 4.170 -0.020 0.000 0.291 437 I C 0.957 177.084 176.117 0.017 0.000 1.250 437 I CA 0.345 61.651 61.300 0.009 0.000 1.401 437 I CB -0.062 37.944 38.000 0.010 0.000 1.343 437 I HN 0.710 nan 8.210 nan 0.000 0.599 438 D N 2.531 122.941 120.400 0.017 0.000 2.593 438 D HA 0.428 5.056 4.640 -0.020 0.000 0.251 438 D C 0.485 176.801 176.300 0.027 0.000 1.140 438 D CA -0.431 53.583 54.000 0.024 0.000 0.855 438 D CB 2.142 42.952 40.800 0.016 0.000 1.267 438 D HN 0.562 nan 8.370 nan 0.000 0.532 439 A N 4.286 127.134 122.820 0.046 0.000 1.859 439 A HA -0.223 4.085 4.320 -0.020 0.000 0.217 439 A C 1.839 179.419 177.584 -0.006 0.000 1.198 439 A CA 1.438 53.507 52.037 0.053 0.000 0.629 439 A CB -0.482 18.588 19.000 0.118 0.000 0.830 439 A HN 0.710 nan 8.150 nan 0.000 0.446 440 E N 0.383 120.574 120.200 -0.015 0.000 2.097 440 E HA -0.164 4.174 4.350 -0.020 0.000 0.196 440 E C 2.077 178.655 176.600 -0.037 0.000 1.000 440 E CA 1.802 58.176 56.400 -0.044 0.000 0.804 440 E CB -0.567 29.118 29.700 -0.025 0.000 0.740 440 E HN 0.313 nan 8.360 nan 0.000 0.454 441 V N 1.232 121.135 119.914 -0.018 0.000 2.324 441 V HA -0.300 3.808 4.120 -0.020 0.000 0.250 441 V C 2.632 178.713 176.094 -0.020 0.000 1.060 441 V CA 2.058 64.348 62.300 -0.017 0.000 1.042 441 V CB -0.528 31.289 31.823 -0.009 0.000 0.650 441 V HN 0.310 nan 8.190 nan 0.000 0.450 442 M N 0.015 119.605 119.600 -0.016 0.000 2.319 442 M HA -0.042 4.426 4.480 -0.020 0.000 0.265 442 M C 1.943 178.227 176.300 -0.027 0.000 1.068 442 M CA 1.270 56.562 55.300 -0.013 0.000 1.118 442 M CB -1.626 30.977 32.600 0.006 0.000 1.395 442 M HN 0.489 nan 8.290 nan 0.000 0.435 443 N N 0.437 119.104 118.700 -0.055 0.000 2.494 443 N HA -0.071 4.657 4.740 -0.020 0.000 0.182 443 N C 1.472 176.945 175.510 -0.061 0.000 1.076 443 N CA 1.299 54.298 53.050 -0.085 0.000 0.908 443 N CB 0.200 38.587 38.487 -0.168 0.000 0.967 443 N HN 0.327 nan 8.380 nan 0.000 0.449 444 S N -0.401 115.271 115.700 -0.045 0.000 2.412 444 S HA 0.057 4.515 4.470 -0.020 0.000 0.223 444 S C 0.938 175.525 174.600 -0.023 0.000 1.048 444 S CA -0.389 57.791 58.200 -0.034 0.000 0.954 444 S CB -0.577 62.605 63.200 -0.031 0.000 0.840 444 S HN 0.276 nan 8.310 nan 0.000 0.503 445 L N 2.789 123.999 121.223 -0.021 0.000 2.780 445 L HA 0.237 4.565 4.340 -0.020 0.000 0.275 445 L C -0.004 176.862 176.870 -0.007 0.000 1.153 445 L CA -0.237 54.593 54.840 -0.017 0.000 0.993 445 L CB -0.155 41.892 42.059 -0.020 0.000 1.319 445 L HN 0.454 nan 8.230 nan 0.000 0.479 446 A N 5.239 128.059 122.820 0.000 0.000 2.317 446 A HA 0.606 4.914 4.320 -0.020 0.000 0.327 446 A C -0.551 177.053 177.584 0.032 0.000 1.178 446 A CA -0.607 51.442 52.037 0.020 0.000 0.817 446 A CB 1.458 20.471 19.000 0.021 0.000 1.189 446 A HN 0.459 nan 8.150 nan 0.000 0.489 447 V N 3.206 123.158 119.914 0.063 0.000 2.427 447 V HA 0.325 4.433 4.120 -0.020 0.000 0.268 447 V C 1.071 177.267 176.094 0.170 0.000 1.046 447 V CA 0.171 62.526 62.300 0.090 0.000 0.970 447 V CB 0.440 32.325 31.823 0.103 0.000 1.001 447 V HN 1.036 nan 8.190 nan 0.000 0.476 448 T N 2.376 117.011 114.554 0.136 0.000 2.899 448 T HA 0.322 4.660 4.350 -0.020 0.000 0.284 448 T C 0.964 175.821 174.700 0.262 0.000 1.004 448 T CA -0.556 61.634 62.100 0.150 0.000 1.043 448 T CB 1.052 69.971 68.868 0.085 0.000 1.013 448 T HN 0.469 nan 8.240 nan 0.000 0.518 449 M N 0.692 120.407 119.600 0.192 0.000 2.346 449 M HA -0.077 4.391 4.480 -0.020 0.000 0.263 449 M C 1.514 177.955 176.300 0.235 0.000 1.064 449 M CA 1.529 56.946 55.300 0.194 0.000 1.083 449 M CB -1.084 31.549 32.600 0.056 0.000 1.399 449 M HN 0.751 nan 8.290 nan 0.000 0.435 450 D N 0.032 120.538 120.400 0.177 0.000 2.183 450 D HA -0.148 4.481 4.640 -0.020 0.000 0.203 450 D C 1.320 177.738 176.300 0.196 0.000 0.969 450 D CA 1.064 55.158 54.000 0.157 0.000 0.842 450 D CB -0.039 40.820 40.800 0.098 0.000 0.957 450 D HN 0.476 nan 8.370 nan 0.000 0.484 451 D N -0.217 120.290 120.400 0.179 0.000 2.117 451 D HA -0.135 4.493 4.640 -0.020 0.000 0.197 451 D C 1.981 178.350 176.300 0.115 0.000 0.987 451 D CA 0.672 54.733 54.000 0.101 0.000 0.829 451 D CB -0.229 40.563 40.800 -0.013 0.000 0.961 451 D HN 0.259 nan 8.370 nan 0.000 0.460 452 F N 1.404 121.423 119.950 0.114 0.000 2.146 452 F HA -0.067 4.445 4.527 -0.024 0.000 0.298 452 F C 2.487 178.347 175.800 0.100 0.000 1.096 452 F CA 0.631 58.689 58.000 0.096 0.000 1.275 452 F CB -0.209 38.822 39.000 0.053 0.000 1.008 452 F HN -0.219 nan 8.300 nan 0.000 0.480 453 R N -0.541 120.138 120.500 0.298 0.000 2.096 453 R HA -0.260 4.068 4.340 -0.020 0.000 0.240 453 R C 2.029 178.434 176.300 0.175 0.000 1.139 453 R CA 1.748 57.963 56.100 0.191 0.000 0.952 453 R CB -1.768 28.631 30.300 0.164 0.000 0.854 453 R HN 0.459 nan 8.270 nan 0.000 0.436 454 W N 1.276 122.599 121.300 0.038 0.000 2.355 454 W HA -0.176 4.493 4.660 0.016 0.000 0.309 454 W C 2.331 178.852 176.519 0.003 0.000 1.206 454 W CA 2.262 59.614 57.345 0.012 0.000 1.284 454 W CB -0.415 29.041 29.460 -0.006 0.000 1.145 454 W HN 0.192 nan 8.180 nan 0.000 0.502 455 A N 0.450 123.358 122.820 0.147 0.000 1.865 455 A HA -0.242 4.066 4.320 -0.020 0.000 0.217 455 A C 2.098 179.591 177.584 -0.151 0.000 1.191 455 A CA 2.149 54.155 52.037 -0.052 0.000 0.623 455 A CB -1.294 17.727 19.000 0.034 0.000 0.826 455 A HN 0.381 nan 8.150 nan 0.000 0.444 456 L N -0.055 121.147 121.223 -0.035 0.000 2.021 456 L HA -0.212 4.116 4.340 -0.020 0.000 0.215 456 L C 1.761 178.573 176.870 -0.096 0.000 1.074 456 L CA 1.571 56.392 54.840 -0.031 0.000 0.760 456 L CB -0.493 41.573 42.059 0.012 0.000 0.889 456 L HN 0.260 nan 8.230 nan 0.000 0.433 457 S N -0.640 114.960 115.700 -0.165 0.000 3.033 457 S HA 0.092 4.550 4.470 -0.020 0.000 0.258 457 S C 0.152 174.559 174.600 -0.323 0.000 1.207 457 S CA 0.126 58.205 58.200 -0.200 0.000 1.248 457 S CB -0.234 62.855 63.200 -0.184 0.000 0.932 457 S HN 0.248 nan 8.310 nan 0.000 0.472 458 Q N 0.000 119.623 119.800 -0.295 0.000 2.315 458 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 458 Q CA 0.000 55.607 55.803 -0.327 0.000 1.022 458 Q CB 0.000 28.435 28.738 -0.505 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481