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 3izo_1_D DATA FIRST_RESID 37 DATA SEQUENCE DPPFVPPRYL RPTGGRNSIR YSELAPLFDT TRVYLVDNKS TDVASLNYQN DATA SEQUENCE DHSNFLTTVI QNNDYSPGEA STQTINLDDR SHWGGDLKTI LHTNMPNVNE DATA SEQUENCE FMFTNKFKAR VMVSRLPTKD NQVELKYEWV EFTLPEGNYS ETMTIDLMNN DATA SEQUENCE AIVEHYLKVG RQNGVLESDI GVKFDTRNFR LGFDPVTGLV MPGVYTNEAF DATA SEQUENCE HPDIILLPGC GVDFTHSRLS NLLGIRKRQP FQEGFRITYD DLEGGNIPAL DATA SEQUENCE LDVDAYQASL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKK PVIKPLTEDS DATA SEQUENCE KKRSYNLISN DSTFTQYRSW YLAYNYGDPQ TGIRSWTLLC TPDVTCGSEQ DATA SEQUENCE VYWSLPDMMQ DPVTFRSTRQ ISNFPVVGAE LLPVHSKSFY NDQAVYSQLI DATA SEQUENCE RQFTSLTHVF NRFPENQILA RPPAPTITTV SENVPALTDH GTLPLRNSIG DATA SEQUENCE GVQRVTITDA RRRTCPYVYK ALGIVSPRVL SSR 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.038 54.000 0.062 0.000 0.868 37 D CB 0.000 40.833 40.800 0.056 0.000 0.688 38 P HA 0.338 nan 4.420 nan 0.000 0.276 38 P C -2.055 175.259 177.300 0.023 0.000 1.261 38 P CA -0.771 62.352 63.100 0.039 0.000 0.800 38 P CB 0.632 32.357 31.700 0.042 0.000 1.066 39 P HA -0.005 nan 4.420 nan 0.000 0.263 39 P C 0.575 177.409 177.300 -0.775 0.000 1.386 39 P CA -0.242 62.601 63.100 -0.429 0.000 0.797 39 P CB -0.719 30.789 31.700 -0.319 0.000 1.381 40 F N -2.664 117.289 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.290 176.095 175.800 0.008 0.000 0.378 40 F CA 0.235 58.239 58.000 0.006 0.000 0.566 40 F CB -2.057 36.946 39.000 0.006 0.000 0.707 40 F HN -0.117 nan 8.300 nan 0.000 0.655 41 V N -1.192 118.980 119.914 0.430 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.843 174.330 176.094 0.131 0.000 0.681 41 V CA -0.676 61.759 62.300 0.225 0.000 1.957 41 V CB -1.839 30.020 31.823 0.060 0.000 2.397 41 V HN 1.003 nan 8.190 nan 0.000 0.496 42 P HA 0.483 nan 4.420 nan 0.000 0.275 42 P C -2.266 175.083 177.300 0.081 0.000 1.227 42 P CA -0.974 62.180 63.100 0.091 0.000 0.781 42 P CB 0.277 32.028 31.700 0.085 0.000 0.906 43 P HA 0.206 nan 4.420 nan 0.000 0.271 43 P C -0.173 177.198 177.300 0.119 0.000 1.216 43 P CA -0.125 63.024 63.100 0.081 0.000 0.776 43 P CB 0.449 32.191 31.700 0.071 0.000 0.881 44 R N 2.148 122.710 120.500 0.102 0.000 2.460 44 R HA 0.568 4.908 4.340 0.000 0.000 0.303 44 R C -0.960 175.425 176.300 0.141 0.000 0.968 44 R CA -0.921 55.237 56.100 0.096 0.000 0.889 44 R CB 0.754 31.060 30.300 0.011 0.000 1.123 44 R HN 0.532 nan 8.270 nan 0.000 0.455 45 Y N 1.219 121.529 120.300 0.017 0.000 2.341 45 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 45 Y C -0.623 175.292 175.900 0.025 0.000 0.965 45 Y CA -1.519 56.593 58.100 0.021 0.000 1.108 45 Y CB 1.062 39.534 38.460 0.021 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.522 125.759 121.223 0.023 0.000 2.499 46 L HA 0.194 4.534 4.340 0.000 0.000 0.281 46 L C 0.920 177.800 176.870 0.017 0.000 1.234 46 L CA -0.136 54.693 54.840 -0.018 0.000 0.839 46 L CB 0.343 42.430 42.059 0.046 0.000 1.104 46 L HN 0.786 nan 8.230 nan 0.000 0.500 47 R N 3.380 123.887 120.500 0.012 0.000 2.594 47 R HA 0.219 4.559 4.340 0.000 0.000 0.272 47 R C -2.160 174.253 176.300 0.188 0.000 1.074 47 R CA -1.329 54.831 56.100 0.100 0.000 1.105 47 R CB 0.519 30.886 30.300 0.112 0.000 1.008 47 R HN 0.367 nan 8.270 nan 0.000 0.472 48 P HA 0.021 nan 4.420 nan 0.000 0.267 48 P C -1.005 176.345 177.300 0.083 0.000 1.209 48 P CA 0.121 63.295 63.100 0.124 0.000 0.763 48 P CB 0.794 32.554 31.700 0.101 0.000 0.816 49 T N 1.960 116.530 114.554 0.027 0.000 3.629 49 T HA 0.523 4.873 4.350 0.000 0.000 0.317 49 T C 0.594 175.225 174.700 -0.115 0.000 1.690 49 T CA -0.227 61.811 62.100 -0.104 0.000 1.276 49 T CB -0.374 68.472 68.868 -0.037 0.000 1.205 49 T HN 0.756 nan 8.240 nan 0.000 0.824 50 G N 0.053 108.784 108.800 -0.115 0.000 2.299 50 G HA2 0.445 4.405 3.960 0.000 0.000 0.219 50 G HA3 0.445 4.405 3.960 0.000 0.000 0.219 50 G C 0.013 174.908 174.900 -0.008 0.000 2.786 50 G CA -0.175 44.890 45.100 -0.058 0.000 1.025 50 G HN 0.856 nan 8.290 nan 0.000 0.582 51 G N 0.838 109.645 108.800 0.011 0.000 2.229 51 G HA2 0.098 4.058 3.960 0.000 0.000 0.089 51 G HA3 0.098 4.058 3.960 0.000 0.000 0.089 51 G C 0.974 175.901 174.900 0.044 0.000 0.832 51 G CA 0.656 45.779 45.100 0.038 0.000 1.234 51 G HN 0.557 nan 8.290 nan 0.000 0.466 52 R N 0.439 120.954 120.500 0.025 0.000 2.094 52 R HA 0.002 4.342 4.340 0.000 0.000 0.239 52 R C -0.070 176.201 176.300 -0.049 0.000 1.137 52 R CA 1.618 57.713 56.100 -0.008 0.000 0.943 52 R CB -0.173 30.133 30.300 0.009 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.047 118.657 118.700 0.007 0.000 2.648 53 N HA 0.132 4.872 4.740 0.000 0.000 0.261 53 N C -1.689 173.801 175.510 -0.033 0.000 1.138 53 N CA -0.005 53.059 53.050 0.024 0.000 0.804 53 N CB 2.079 40.660 38.487 0.157 0.000 1.237 53 N HN -0.069 nan 8.380 nan 0.000 0.532 54 S N 1.817 117.569 115.700 0.086 0.000 2.582 54 S HA 0.304 4.774 4.470 0.000 0.000 0.296 54 S C -1.466 173.227 174.600 0.154 0.000 1.118 54 S CA -0.659 57.516 58.200 -0.042 0.000 0.947 54 S CB 0.815 63.908 63.200 -0.179 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.380 125.997 120.570 0.079 0.000 2.328 55 I HA 0.497 4.667 4.170 0.000 0.000 0.287 55 I C -0.140 175.955 176.117 -0.036 0.000 1.012 55 I CA -0.686 60.584 61.300 -0.049 0.000 1.195 55 I CB 0.468 38.313 38.000 -0.258 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.731 126.218 120.500 -0.023 0.000 2.490 56 R HA 0.069 4.409 4.340 0.000 0.000 0.280 56 R C -0.364 175.976 176.300 0.067 0.000 1.077 56 R CA -0.142 55.963 56.100 0.009 0.000 1.065 56 R CB 0.715 31.012 30.300 -0.005 0.000 1.003 56 R HN 0.626 nan 8.270 nan 0.000 0.470 57 Y N 1.981 122.252 120.300 -0.049 0.000 2.636 57 Y HA 0.140 4.690 4.550 0.000 0.000 0.260 57 Y C 0.978 176.864 175.900 -0.022 0.000 1.177 57 Y CA -0.482 57.595 58.100 -0.038 0.000 1.209 57 Y CB -0.197 38.246 38.460 -0.028 0.000 1.166 57 Y HN 0.820 nan 8.280 nan 0.000 0.531 58 S N -0.590 115.054 115.700 -0.094 0.000 1.799 58 S HA -0.240 4.230 4.470 0.000 0.000 0.230 58 S C 0.576 175.005 174.600 -0.285 0.000 0.932 58 S CA 2.026 60.126 58.200 -0.166 0.000 1.516 58 S CB -1.167 61.956 63.200 -0.128 0.000 1.962 58 S HN 0.629 nan 8.310 nan 0.000 0.542 59 E N -0.052 119.785 120.200 -0.604 0.000 2.573 59 E HA 0.704 5.054 4.350 0.000 0.000 0.218 59 E C 1.079 177.377 176.600 -0.503 0.000 0.777 59 E CA -0.119 55.959 56.400 -0.538 0.000 0.970 59 E CB -0.060 29.301 29.700 -0.565 0.000 1.666 59 E HN 0.330 nan 8.360 nan 0.000 0.384 60 L N -0.675 120.373 121.223 -0.291 0.000 5.891 60 L HA -0.316 4.024 4.340 0.000 0.000 0.053 60 L C 0.079 176.954 176.870 0.008 0.000 2.528 60 L CA 2.393 57.224 54.840 -0.015 0.000 1.612 60 L CB -1.672 40.579 42.059 0.320 0.000 2.817 60 L HN 0.755 nan 8.230 nan 0.000 0.990 61 A N -1.211 121.662 122.820 0.088 0.000 2.456 61 A HA 0.724 5.044 4.320 0.000 0.000 0.288 61 A C -2.607 175.017 177.584 0.066 0.000 1.042 61 A CA -0.974 51.094 52.037 0.052 0.000 0.738 61 A CB 0.895 19.925 19.000 0.051 0.000 1.266 61 A HN 0.366 nan 8.150 nan 0.000 0.407 62 P HA 0.288 nan 4.420 nan 0.000 0.265 62 P C -0.541 176.730 177.300 -0.048 0.000 1.187 62 P CA 0.097 63.186 63.100 -0.019 0.000 0.766 62 P CB 0.470 32.122 31.700 -0.079 0.000 0.820 63 L N 2.851 124.060 121.223 -0.023 0.000 2.330 63 L HA 0.497 4.837 4.340 0.000 0.000 0.271 63 L C 0.020 176.899 176.870 0.015 0.000 1.013 63 L CA -0.774 54.087 54.840 0.036 0.000 0.816 63 L CB 0.773 42.882 42.059 0.083 0.000 1.287 63 L HN 0.181 nan 8.230 nan 0.000 0.435 64 F N 0.507 120.519 119.950 0.104 0.000 2.110 64 F HA 0.113 4.640 4.527 0.000 0.000 0.267 64 F C 0.773 176.679 175.800 0.177 0.000 1.141 64 F CA -0.027 58.045 58.000 0.120 0.000 1.197 64 F CB 0.054 39.090 39.000 0.061 0.000 1.674 64 F HN 0.580 nan 8.300 nan 0.000 0.512 65 D N -0.755 119.865 120.400 0.367 0.000 2.378 65 D HA -0.008 4.632 4.640 0.000 0.000 0.238 65 D C -0.331 176.098 176.300 0.215 0.000 1.180 65 D CA 0.369 54.513 54.000 0.240 0.000 0.895 65 D CB 0.397 41.232 40.800 0.059 0.000 1.192 65 D HN 0.570 nan 8.370 nan 0.000 0.438 66 T N -0.436 114.249 114.554 0.219 0.000 3.530 66 T HA -0.084 4.266 4.350 0.000 0.000 0.410 66 T C 0.064 174.834 174.700 0.117 0.000 0.765 66 T CA 0.826 63.011 62.100 0.142 0.000 2.161 66 T CB -2.190 66.728 68.868 0.082 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.789 113.830 114.554 0.108 0.000 2.927 67 T HA 0.804 5.154 4.350 0.000 0.000 0.286 67 T C -0.301 174.341 174.700 -0.096 0.000 1.040 67 T CA -1.227 60.874 62.100 0.002 0.000 1.010 67 T CB 2.723 71.567 68.868 -0.040 0.000 1.177 67 T HN 0.564 nan 8.240 nan 0.000 0.546 68 R N 0.714 121.092 120.500 -0.203 0.000 2.502 68 R HA 0.565 4.905 4.340 0.000 0.000 0.300 68 R C -1.404 174.513 176.300 -0.639 0.000 0.984 68 R CA -0.827 55.021 56.100 -0.420 0.000 0.882 68 R CB 1.627 31.623 30.300 -0.506 0.000 1.180 68 R HN 0.739 nan 8.270 nan 0.000 0.444 69 V N 2.246 121.847 119.914 -0.523 0.000 2.275 69 V HA 0.459 4.579 4.120 0.000 0.000 0.272 69 V C -0.827 175.065 176.094 -0.336 0.000 1.028 69 V CA -0.918 61.147 62.300 -0.391 0.000 0.810 69 V CB -0.007 31.678 31.823 -0.231 0.000 1.043 69 V HN 0.531 nan 8.190 nan 0.000 0.453 70 Y N 4.604 124.880 120.300 -0.039 0.000 2.346 70 Y HA 0.657 5.207 4.550 0.000 0.000 0.330 70 Y C 0.073 175.968 175.900 -0.008 0.000 1.178 70 Y CA -1.016 57.072 58.100 -0.020 0.000 1.331 70 Y CB 1.009 39.460 38.460 -0.015 0.000 1.253 70 Y HN 0.502 nan 8.280 nan 0.000 0.529 71 L N 4.389 125.707 121.223 0.159 0.000 2.457 71 L HA 0.369 4.709 4.340 0.000 0.000 0.252 71 L C -0.239 176.728 176.870 0.162 0.000 1.132 71 L CA -0.120 54.793 54.840 0.121 0.000 0.938 71 L CB 0.981 43.081 42.059 0.068 0.000 1.246 71 L HN 0.545 nan 8.230 nan 0.000 0.476 72 V N 1.939 121.944 119.914 0.152 0.000 3.036 72 V HA 0.265 4.385 4.120 0.000 0.000 0.308 72 V C 0.904 177.088 176.094 0.149 0.000 1.070 72 V CA 0.033 62.408 62.300 0.124 0.000 1.056 72 V CB 1.711 33.562 31.823 0.048 0.000 1.084 72 V HN 0.872 nan 8.190 nan 0.000 0.471 73 D N 1.512 121.907 120.400 -0.008 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.789 176.887 176.300 -0.337 0.000 1.047 73 D CA 0.172 53.953 54.000 -0.366 0.000 0.854 73 D CB -0.118 40.292 40.800 -0.650 0.000 0.936 73 D HN 0.499 nan 8.370 nan 0.000 0.514 74 N N 0.547 119.162 118.700 -0.142 0.000 2.461 74 N HA -0.028 4.712 4.740 0.000 0.000 0.188 74 N C 1.068 176.539 175.510 -0.065 0.000 1.134 74 N CA 0.304 53.294 53.050 -0.099 0.000 0.878 74 N CB 0.410 38.860 38.487 -0.061 0.000 0.972 74 N HN 0.110 nan 8.380 nan 0.000 0.456 75 K N -0.332 120.044 120.400 -0.041 0.000 2.367 75 K HA 0.293 4.613 4.320 0.000 0.000 0.194 75 K C 1.588 178.195 176.600 0.011 0.000 1.027 75 K CA 0.121 56.411 56.287 0.005 0.000 1.075 75 K CB 0.264 32.795 32.500 0.051 0.000 0.845 75 K HN -0.152 nan 8.250 nan 0.000 0.529 76 S N -0.438 115.238 115.700 -0.040 0.000 2.368 76 S HA -0.119 4.351 4.470 0.000 0.000 0.225 76 S C 1.615 176.196 174.600 -0.032 0.000 1.030 76 S CA 1.764 59.952 58.200 -0.020 0.000 0.999 76 S CB -0.303 62.808 63.200 -0.149 0.000 0.844 76 S HN 0.384 nan 8.310 nan 0.000 0.459 77 T N 2.206 116.724 114.554 -0.060 0.000 2.720 77 T HA -0.123 4.227 4.350 0.000 0.000 0.268 77 T C 1.361 176.045 174.700 -0.026 0.000 1.037 77 T CA 1.453 63.515 62.100 -0.064 0.000 1.144 77 T CB -0.467 68.362 68.868 -0.065 0.000 0.864 77 T HN 0.306 nan 8.240 nan 0.000 0.444 78 D N 0.704 121.098 120.400 -0.010 0.000 2.178 78 D HA -0.024 4.616 4.640 0.000 0.000 0.202 78 D C 1.800 178.113 176.300 0.022 0.000 0.974 78 D CA 0.531 54.535 54.000 0.007 0.000 0.841 78 D CB -0.220 40.583 40.800 0.005 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.252 121.185 119.914 0.033 0.000 3.623 79 V HA 0.074 4.194 4.120 0.000 0.000 0.274 79 V C 1.028 177.170 176.094 0.080 0.000 1.244 79 V CA 0.059 62.389 62.300 0.051 0.000 1.182 79 V CB -1.438 30.425 31.823 0.066 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.751 124.625 122.820 0.089 0.000 2.453 80 A HA 0.130 4.450 4.320 0.000 0.000 0.293 80 A C 1.258 178.987 177.584 0.240 0.000 1.022 80 A CA 1.265 53.422 52.037 0.200 0.000 1.078 80 A CB -0.744 18.385 19.000 0.215 0.000 0.846 80 A HN 1.483 nan 8.150 nan 0.000 0.473 81 S N -0.279 115.595 115.700 0.290 0.000 4.644 81 S HA -0.066 4.404 4.470 0.000 0.000 0.044 81 S C 0.458 175.136 174.600 0.130 0.000 0.859 81 S CA 0.379 58.673 58.200 0.156 0.000 0.954 81 S CB -1.473 61.767 63.200 0.065 0.000 0.400 81 S HN 0.662 nan 8.310 nan 0.000 0.800 82 L N 0.547 121.860 121.223 0.150 0.000 2.678 82 L HA 0.469 4.809 4.340 0.000 0.000 0.211 82 L C 0.875 177.823 176.870 0.129 0.000 1.043 82 L CA 0.162 55.069 54.840 0.113 0.000 0.881 82 L CB -0.175 41.935 42.059 0.085 0.000 1.361 82 L HN 0.134 nan 8.230 nan 0.000 0.484 83 N N -0.198 118.579 118.700 0.129 0.000 2.322 83 N HA 0.019 4.759 4.740 0.000 0.000 0.216 83 N C 0.143 175.683 175.510 0.050 0.000 1.144 83 N CA 0.159 53.270 53.050 0.102 0.000 0.830 83 N CB 0.011 38.561 38.487 0.105 0.000 1.034 83 N HN 0.228 nan 8.380 nan 0.000 0.484 84 Y N 0.980 121.294 120.300 0.023 0.000 2.885 84 Y HA 0.020 4.570 4.550 0.000 0.000 0.380 84 Y C 1.108 177.010 175.900 0.003 0.000 1.064 84 Y CA 0.706 58.810 58.100 0.007 0.000 1.676 84 Y CB -0.013 38.449 38.460 0.003 0.000 1.633 84 Y HN 0.157 nan 8.280 nan 0.000 0.473 85 Q N -1.840 118.014 119.800 0.090 0.000 1.527 85 Q HA 0.050 4.390 4.340 0.000 0.000 0.160 85 Q C -0.532 175.481 176.000 0.021 0.000 0.633 85 Q CA -0.133 55.707 55.803 0.061 0.000 0.681 85 Q CB 0.315 29.097 28.738 0.074 0.000 1.163 85 Q HN 0.152 nan 8.270 nan 0.000 0.361 86 N N 2.659 121.378 118.700 0.032 0.000 2.399 86 N HA 0.160 4.900 4.740 0.000 0.000 0.295 86 N C -1.397 174.125 175.510 0.019 0.000 1.048 86 N CA -0.089 52.979 53.050 0.031 0.000 0.886 86 N CB 1.441 39.972 38.487 0.073 0.000 1.185 86 N HN 0.127 nan 8.380 nan 0.000 0.487 87 D N 0.742 121.129 120.400 -0.022 0.000 2.485 87 D HA 0.169 4.809 4.640 0.000 0.000 0.221 87 D C 0.230 176.538 176.300 0.013 0.000 1.112 87 D CA -0.326 53.626 54.000 -0.079 0.000 0.911 87 D CB -0.347 40.348 40.800 -0.174 0.000 1.019 87 D HN 0.625 nan 8.370 nan 0.000 0.516 88 H N 0.462 119.487 119.070 -0.074 0.000 3.329 88 H HA -0.220 4.336 4.556 0.000 0.000 0.245 88 H C 0.511 175.961 175.328 0.202 0.000 1.099 88 H CA 0.907 56.928 56.048 -0.044 0.000 1.186 88 H CB -0.851 28.802 29.762 -0.182 0.000 1.243 88 H HN 0.401 nan 8.280 nan 0.000 0.319 89 S N 0.272 116.125 115.700 0.255 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.080 175.725 174.600 0.075 0.000 1.061 89 S CA 0.640 58.905 58.200 0.109 0.000 0.935 89 S CB 0.368 63.571 63.200 0.005 0.000 0.809 89 S HN 0.585 nan 8.310 nan 0.000 0.510 90 N N 1.285 120.056 118.700 0.118 0.000 2.651 90 N HA 0.169 4.909 4.740 0.000 0.000 0.277 90 N C -0.706 174.821 175.510 0.027 0.000 1.787 90 N CA -0.627 52.429 53.050 0.010 0.000 0.818 90 N CB -0.932 37.592 38.487 0.061 0.000 1.316 90 N HN 0.351 nan 8.380 nan 0.000 0.503 91 F N -0.372 119.576 119.950 -0.003 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.273 175.521 175.800 -0.010 0.000 1.097 91 F CA -1.228 56.773 58.000 0.001 0.000 1.079 91 F CB 0.804 39.807 39.000 0.004 0.000 1.240 91 F HN -0.153 nan 8.300 nan 0.000 0.519 92 L N 1.670 122.951 121.223 0.096 0.000 2.322 92 L HA 0.593 4.933 4.340 0.000 0.000 0.279 92 L C 0.104 177.046 176.870 0.119 0.000 1.036 92 L CA -0.559 54.283 54.840 0.002 0.000 0.807 92 L CB 1.874 43.944 42.059 0.019 0.000 1.226 92 L HN 0.926 nan 8.230 nan 0.000 0.433 93 T N -0.096 114.485 114.554 0.045 0.000 2.903 93 T HA 0.468 4.818 4.350 0.000 0.000 0.299 93 T C -0.577 174.150 174.700 0.044 0.000 1.093 93 T CA -0.550 61.610 62.100 0.100 0.000 1.002 93 T CB 1.478 70.448 68.868 0.169 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.763 116.347 114.554 0.050 0.000 2.747 94 T HA 0.418 4.768 4.350 0.000 0.000 0.301 94 T C 0.628 175.348 174.700 0.034 0.000 0.952 94 T CA -0.633 61.486 62.100 0.032 0.000 0.983 94 T CB 0.504 69.390 68.868 0.030 0.000 0.930 94 T HN 0.351 nan 8.240 nan 0.000 0.494 95 V N 5.141 125.066 119.914 0.018 0.000 3.219 95 V HA 0.087 4.207 4.120 0.000 0.000 0.377 95 V C 1.072 177.164 176.094 -0.002 0.000 1.275 95 V CA -0.058 62.251 62.300 0.015 0.000 1.366 95 V CB -1.562 30.253 31.823 -0.013 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.404 120.170 120.570 0.006 0.000 2.956 96 I HA 0.119 4.289 4.170 0.000 0.000 0.233 96 I C 0.959 177.047 176.117 -0.048 0.000 1.054 96 I CA 0.503 61.792 61.300 -0.018 0.000 1.456 96 I CB -0.991 37.035 38.000 0.042 0.000 1.297 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Q N 1.600 121.397 119.800 -0.005 0.000 2.416 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.353 97 Q C 0.413 176.389 176.000 -0.040 0.000 1.408 97 Q CA 0.242 56.041 55.803 -0.007 0.000 0.939 97 Q CB -1.124 27.617 28.738 0.005 0.000 1.112 97 Q HN 0.422 nan 8.270 nan 0.000 0.321 98 N N 0.911 119.618 118.700 0.012 0.000 2.420 98 N HA 0.033 4.773 4.740 0.000 0.000 0.185 98 N C 0.396 175.931 175.510 0.042 0.000 1.033 98 N CA 1.436 54.506 53.050 0.035 0.000 0.879 98 N CB 0.433 39.010 38.487 0.151 0.000 1.071 98 N HN 0.595 nan 8.380 nan 0.000 0.437 99 N N -0.536 118.199 118.700 0.058 0.000 2.974 99 N HA -0.117 4.623 4.740 0.000 0.000 0.191 99 N C -0.774 174.771 175.510 0.057 0.000 0.960 99 N CA 1.129 54.206 53.050 0.045 0.000 1.054 99 N CB -1.276 37.224 38.487 0.021 0.000 1.002 99 N HN 0.635 nan 8.380 nan 0.000 0.549 100 D N -1.537 118.912 120.400 0.082 0.000 2.525 100 D HA 0.035 4.675 4.640 0.000 0.000 0.231 100 D C 0.284 176.672 176.300 0.147 0.000 1.216 100 D CA -0.012 54.032 54.000 0.075 0.000 0.813 100 D CB -0.452 40.365 40.800 0.028 0.000 1.108 100 D HN 0.155 nan 8.370 nan 0.000 0.524 101 Y N 2.025 122.344 120.300 0.032 0.000 2.676 101 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 101 Y C 0.187 176.102 175.900 0.025 0.000 1.128 101 Y CA -0.917 57.201 58.100 0.031 0.000 1.360 101 Y CB -1.007 37.478 38.460 0.042 0.000 1.176 101 Y HN -0.074 nan 8.280 nan 0.000 0.518 102 S N -0.609 115.192 115.700 0.170 0.000 3.654 102 S HA -0.195 4.275 4.470 0.000 0.000 0.640 102 S C -1.341 173.280 174.600 0.035 0.000 2.223 102 S CA -0.036 58.208 58.200 0.073 0.000 2.391 102 S CB -1.189 62.038 63.200 0.045 0.000 0.328 102 S HN 0.309 nan 8.310 nan 0.000 1.790 103 P HA 0.051 nan 4.420 nan 0.000 0.199 103 P C 0.703 177.998 177.300 -0.009 0.000 1.085 103 P CA 1.509 64.612 63.100 0.005 0.000 0.924 103 P CB -0.299 31.403 31.700 0.003 0.000 0.736 104 G N -0.651 108.133 108.800 -0.026 0.000 2.338 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 104 G C -0.662 174.176 174.900 -0.103 0.000 1.140 104 G CA 0.225 45.302 45.100 -0.038 0.000 0.860 104 G HN 0.219 nan 8.290 nan 0.000 0.470 105 E N 0.306 120.444 120.200 -0.103 0.000 2.421 105 E HA 0.485 4.835 4.350 0.000 0.000 0.278 105 E C -0.144 176.412 176.600 -0.073 0.000 1.141 105 E CA 0.286 56.572 56.400 -0.189 0.000 0.880 105 E CB 0.601 30.016 29.700 -0.475 0.000 1.381 105 E HN 1.876 nan 8.360 nan 0.000 0.436 106 A N 0.632 123.420 122.820 -0.053 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.093 178.690 177.584 0.021 0.000 1.455 106 A CA 1.403 53.464 52.037 0.040 0.000 0.744 106 A CB -2.398 16.670 19.000 0.114 0.000 1.041 106 A HN 0.636 nan 8.150 nan 0.000 0.500 107 S N -0.956 114.742 115.700 -0.003 0.000 2.425 107 S HA -0.033 4.437 4.470 0.000 0.000 0.225 107 S C 2.119 176.722 174.600 0.004 0.000 1.024 107 S CA 2.212 60.410 58.200 -0.002 0.000 0.951 107 S CB -0.259 62.934 63.200 -0.012 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.232 114.791 114.554 0.008 0.000 3.009 108 T HA 0.115 4.465 4.350 0.000 0.000 0.258 108 T C 0.630 175.340 174.700 0.016 0.000 1.063 108 T CA -0.079 62.027 62.100 0.010 0.000 1.139 108 T CB -0.433 68.441 68.868 0.011 0.000 0.890 108 T HN 0.529 nan 8.240 nan 0.000 0.471 109 Q N 2.888 122.706 119.800 0.030 0.000 2.311 109 Q HA 0.410 4.750 4.340 0.000 0.000 0.272 109 Q C -0.397 175.623 176.000 0.033 0.000 1.012 109 Q CA -0.172 55.654 55.803 0.038 0.000 0.891 109 Q CB 0.412 29.191 28.738 0.069 0.000 1.201 109 Q HN 0.489 nan 8.270 nan 0.000 0.391 110 T N -0.858 113.709 114.554 0.022 0.000 2.856 110 T HA 0.563 4.913 4.350 0.000 0.000 0.283 110 T C 0.122 174.829 174.700 0.011 0.000 1.008 110 T CA -0.910 61.196 62.100 0.009 0.000 0.997 110 T CB 0.818 69.683 68.868 -0.005 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.640 124.204 120.570 -0.009 0.000 2.372 111 I HA 0.117 4.287 4.170 0.000 0.000 0.298 111 I C 0.556 176.630 176.117 -0.072 0.000 1.137 111 I CA -0.623 60.659 61.300 -0.031 0.000 1.314 111 I CB -0.335 37.620 38.000 -0.076 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.001 125.673 118.700 -0.047 0.000 2.381 112 N HA 0.433 5.173 4.740 0.000 0.000 0.241 112 N C -0.556 174.895 175.510 -0.097 0.000 1.279 112 N CA 0.201 53.222 53.050 -0.049 0.000 0.896 112 N CB 1.044 39.522 38.487 -0.014 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.680 121.878 121.223 -0.042 0.000 2.482 113 L HA 0.234 4.574 4.340 0.000 0.000 0.263 113 L C -0.196 176.781 176.870 0.178 0.000 0.957 113 L CA -1.156 53.695 54.840 0.020 0.000 0.836 113 L CB 2.195 44.185 42.059 -0.115 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.348 120.933 120.400 0.308 0.000 2.419 114 D HA -0.060 4.580 4.640 0.000 0.000 0.236 114 D C -0.142 176.255 176.300 0.162 0.000 1.165 114 D CA -0.015 54.102 54.000 0.195 0.000 0.882 114 D CB 1.469 42.367 40.800 0.163 0.000 1.201 114 D HN 0.542 nan 8.370 nan 0.000 0.443 115 D N 0.674 121.136 120.400 0.102 0.000 2.305 115 D HA -0.020 4.620 4.640 0.000 0.000 0.206 115 D C 1.808 178.154 176.300 0.076 0.000 0.974 115 D CA 0.453 54.503 54.000 0.083 0.000 0.871 115 D CB 0.015 40.849 40.800 0.057 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.034 120.573 120.500 0.065 0.000 2.119 116 R HA 0.247 4.587 4.340 0.000 0.000 0.222 116 R C 0.181 176.508 176.300 0.046 0.000 1.088 116 R CA 0.628 56.756 56.100 0.047 0.000 0.984 116 R CB 0.264 30.582 30.300 0.031 0.000 0.884 116 R HN -0.076 nan 8.270 nan 0.000 0.447 117 S N 0.202 115.926 115.700 0.041 0.000 2.540 117 S HA 0.214 4.684 4.470 0.000 0.000 0.275 117 S C -1.275 173.346 174.600 0.036 0.000 1.123 117 S CA -0.993 57.206 58.200 -0.002 0.000 0.907 117 S CB 1.435 64.542 63.200 -0.156 0.000 1.081 117 S HN 0.322 nan 8.310 nan 0.000 0.476 118 H N 0.573 119.637 119.070 -0.011 0.000 2.487 118 H HA 0.473 5.029 4.556 0.000 0.000 0.333 118 H C -1.022 174.336 175.328 0.051 0.000 1.114 118 H CA -0.510 55.590 56.048 0.087 0.000 1.310 118 H CB 0.388 30.198 29.762 0.079 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.589 122.874 121.300 -0.026 0.000 1.940 119 W HA 0.507 5.167 4.660 0.000 0.000 0.516 119 W C 0.343 176.844 176.519 -0.030 0.000 2.058 119 W CA 0.304 57.608 57.345 -0.070 0.000 2.332 119 W CB 0.320 29.762 29.460 -0.030 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.007 108.958 108.800 0.275 0.000 2.733 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 120 G C -0.670 174.297 174.900 0.112 0.000 3.546 120 G CA -0.551 44.642 45.100 0.156 0.000 0.654 120 G HN 0.736 nan 8.290 nan 0.000 0.432 121 G N 0.161 109.021 108.800 0.099 0.000 2.613 121 G HA2 0.665 4.625 3.960 0.000 0.000 0.303 121 G HA3 0.665 4.625 3.960 0.000 0.000 0.303 121 G C -0.176 174.743 174.900 0.032 0.000 1.312 121 G CA -0.621 44.517 45.100 0.065 0.000 1.036 121 G HN 0.364 nan 8.290 nan 0.000 0.513 122 D N -1.281 119.131 120.400 0.020 0.000 2.380 122 D HA 0.272 4.912 4.640 0.000 0.000 0.254 122 D C -0.470 175.828 176.300 -0.003 0.000 1.288 122 D CA 0.280 54.288 54.000 0.014 0.000 1.008 122 D CB 1.521 42.328 40.800 0.011 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.190 121.417 121.223 0.007 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.127 175.755 176.870 0.019 0.000 1.498 123 L CA -0.268 54.563 54.840 -0.014 0.000 0.820 123 L CB 0.395 42.414 42.059 -0.066 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.978 122.370 120.400 -0.013 0.000 2.150 124 K HA 0.375 4.695 4.320 0.000 0.000 0.261 124 K C 0.428 176.994 176.600 -0.058 0.000 1.127 124 K CA -0.103 56.160 56.287 -0.039 0.000 0.989 124 K CB 0.184 32.667 32.500 -0.028 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.940 113.542 114.554 -0.120 0.000 2.788 125 T HA 0.446 4.796 4.350 0.000 0.000 0.280 125 T C 0.545 175.198 174.700 -0.078 0.000 0.984 125 T CA -0.607 61.391 62.100 -0.169 0.000 0.972 125 T CB 0.853 69.393 68.868 -0.547 0.000 1.039 125 T HN 0.356 nan 8.240 nan 0.000 0.530 126 I N 1.523 122.104 120.570 0.018 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.825 175.404 176.117 0.187 0.000 1.129 126 I CA -0.797 60.549 61.300 0.076 0.000 1.094 126 I CB 1.182 39.220 38.000 0.064 0.000 1.232 126 I HN 0.439 nan 8.210 nan 0.000 0.503 127 L N 5.115 126.485 121.223 0.245 0.000 2.439 127 L HA 0.492 4.832 4.340 0.000 0.000 0.261 127 L C -0.333 176.732 176.870 0.324 0.000 1.153 127 L CA 0.230 55.285 54.840 0.358 0.000 0.808 127 L CB 0.586 42.929 42.059 0.474 0.000 1.126 127 L HN 0.501 nan 8.230 nan 0.000 0.460 128 H N 1.590 120.775 119.070 0.191 0.000 3.273 128 H HA 0.253 4.809 4.556 0.000 0.000 0.312 128 H C -1.347 174.090 175.328 0.182 0.000 1.301 128 H CA -0.071 56.068 56.048 0.152 0.000 1.578 128 H CB 0.778 30.627 29.762 0.146 0.000 2.161 128 H HN 0.809 nan 8.280 nan 0.000 0.399 129 T N 1.107 115.677 114.554 0.027 0.000 2.893 129 T HA 0.297 4.647 4.350 0.000 0.000 0.279 129 T C 0.741 175.342 174.700 -0.164 0.000 0.991 129 T CA -0.670 61.417 62.100 -0.022 0.000 0.950 129 T CB 1.430 70.351 68.868 0.089 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.096 117.569 118.700 -0.058 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.198 175.281 175.510 -0.052 0.000 1.482 130 N CA -0.524 52.471 53.050 -0.092 0.000 0.841 130 N CB 0.303 38.669 38.487 -0.201 0.000 1.408 130 N HN 0.576 nan 8.380 nan 0.000 0.490 131 M N 2.210 121.762 119.600 -0.080 0.000 2.303 131 M HA 0.217 4.697 4.480 0.000 0.000 0.350 131 M C -2.292 173.872 176.300 -0.226 0.000 1.518 131 M CA -0.583 54.517 55.300 -0.332 0.000 1.070 131 M CB 0.402 32.884 32.600 -0.197 0.000 1.910 131 M HN -0.004 nan 8.290 nan 0.000 0.458 132 P HA 0.040 nan 4.420 nan 0.000 0.272 132 P C -0.254 176.972 177.300 -0.124 0.000 1.248 132 P CA 0.003 63.004 63.100 -0.166 0.000 0.799 132 P CB 0.418 31.950 31.700 -0.280 0.000 0.997 133 N N -1.021 117.592 118.700 -0.144 0.000 2.250 133 N HA -0.013 4.728 4.740 0.000 0.000 0.181 133 N C -0.555 174.883 175.510 -0.121 0.000 1.017 133 N CA 0.446 53.456 53.050 -0.066 0.000 0.866 133 N CB 0.228 38.712 38.487 -0.006 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.705 121.512 119.914 -0.178 0.000 2.577 134 V HA 0.386 4.506 4.120 0.000 0.000 0.303 134 V C -1.248 174.793 176.094 -0.087 0.000 1.042 134 V CA -0.921 61.312 62.300 -0.111 0.000 0.872 134 V CB 1.513 33.273 31.823 -0.104 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.283 119.971 118.700 -0.020 0.000 2.961 135 N HA 0.224 4.964 4.740 0.000 0.000 0.245 135 N C 0.284 175.865 175.510 0.117 0.000 1.404 135 N CA -0.803 52.272 53.050 0.042 0.000 0.880 135 N CB 1.346 39.845 38.487 0.020 0.000 1.461 135 N HN 0.459 nan 8.380 nan 0.000 0.510 136 E N -0.573 119.726 120.200 0.165 0.000 2.204 136 E HA -0.174 4.176 4.350 0.000 0.000 0.195 136 E C 0.553 177.261 176.600 0.181 0.000 0.990 136 E CA 0.872 57.392 56.400 0.200 0.000 0.821 136 E CB -0.064 29.750 29.700 0.190 0.000 0.750 136 E HN 0.516 nan 8.360 nan 0.000 0.477 137 F N 1.090 121.041 119.950 0.001 0.000 2.031 137 F HA -0.165 4.362 4.527 0.000 0.000 0.295 137 F C 1.940 177.469 175.800 -0.453 0.000 1.133 137 F CA 1.343 59.262 58.000 -0.135 0.000 1.188 137 F CB -0.189 38.870 39.000 0.098 0.000 0.974 137 F HN 0.028 nan 8.300 nan 0.000 0.473 138 M N -0.237 119.132 119.600 -0.385 0.000 2.686 138 M HA 0.020 4.500 4.480 0.000 0.000 0.246 138 M C 0.068 176.212 176.300 -0.261 0.000 1.096 138 M CA 0.222 55.233 55.300 -0.482 0.000 1.076 138 M CB -2.059 30.434 32.600 -0.178 0.000 1.504 138 M HN 0.356 nan 8.290 nan 0.000 0.524 139 F N 0.591 120.534 119.950 -0.012 0.000 3.039 139 F HA -0.280 4.247 4.527 0.000 0.000 0.287 139 F C 0.923 176.759 175.800 0.060 0.000 0.956 139 F CA 0.426 58.449 58.000 0.039 0.000 0.971 139 F CB -2.369 36.655 39.000 0.041 0.000 0.943 139 F HN 0.327 nan 8.300 nan 0.000 0.766 140 T N -4.697 109.972 114.554 0.192 0.000 3.040 140 T HA 0.033 4.383 4.350 0.000 0.000 0.266 140 T C 1.516 176.293 174.700 0.127 0.000 1.005 140 T CA 0.280 62.453 62.100 0.122 0.000 0.906 140 T CB 0.072 68.958 68.868 0.030 0.000 1.082 140 T HN 0.529 nan 8.240 nan 0.000 0.531 141 N N 1.746 120.547 118.700 0.168 0.000 2.368 141 N HA 0.002 4.742 4.740 0.000 0.000 0.176 141 N C 0.321 175.994 175.510 0.272 0.000 1.021 141 N CA 0.240 53.395 53.050 0.174 0.000 0.888 141 N CB 0.064 38.639 38.487 0.146 0.000 0.995 141 N HN 0.353 nan 8.380 nan 0.000 0.437 142 K N 0.194 120.765 120.400 0.285 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.138 175.720 176.600 0.429 0.000 0.975 142 K CA -0.680 55.784 56.287 0.295 0.000 0.895 142 K CB 1.407 34.009 32.500 0.169 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.131 118.921 119.950 0.171 0.000 2.683 143 F HA 0.374 4.901 4.527 0.000 0.000 0.333 143 F C -1.011 174.896 175.800 0.178 0.000 1.160 143 F CA -1.252 56.832 58.000 0.140 0.000 1.099 143 F CB 0.807 39.908 39.000 0.169 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.759 123.152 120.400 -0.012 0.000 2.168 144 K HA 0.836 5.156 4.320 0.000 0.000 0.258 144 K C -0.633 176.037 176.600 0.118 0.000 1.010 144 K CA -0.594 55.681 56.287 -0.021 0.000 0.929 144 K CB 1.463 33.990 32.500 0.045 0.000 0.998 144 K HN 0.945 nan 8.250 nan 0.000 0.479 145 A N 2.087 125.028 122.820 0.202 0.000 2.508 145 A HA 0.161 4.481 4.320 0.000 0.000 0.297 145 A C -1.009 176.562 177.584 -0.022 0.000 1.036 145 A CA -0.737 51.420 52.037 0.200 0.000 0.957 145 A CB 0.673 19.872 19.000 0.331 0.000 1.428 145 A HN 0.760 nan 8.150 nan 0.000 0.393 146 R N 1.984 122.206 120.500 -0.464 0.000 2.399 146 R HA 0.397 4.737 4.340 0.000 0.000 0.324 146 R C 0.053 176.158 176.300 -0.326 0.000 1.030 146 R CA 0.392 56.062 56.100 -0.716 0.000 0.984 146 R CB -0.014 29.315 30.300 -1.619 0.000 0.961 146 R HN 1.007 nan 8.270 nan 0.000 0.433 147 V N 1.908 121.744 119.914 -0.129 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.312 176.488 176.094 0.138 0.000 1.094 147 V CA -1.364 60.956 62.300 0.033 0.000 1.000 147 V CB 1.763 33.665 31.823 0.132 0.000 1.060 147 V HN 0.802 nan 8.190 nan 0.000 0.443 148 M N 1.582 121.297 119.600 0.193 0.000 2.248 148 M HA 0.238 4.718 4.480 0.000 0.000 0.345 148 M C 0.304 176.652 176.300 0.079 0.000 1.243 148 M CA 0.239 55.604 55.300 0.109 0.000 1.090 148 M CB 1.377 34.011 32.600 0.057 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.461 122.354 119.914 -0.036 0.000 2.521 149 V HA 0.104 4.224 4.120 0.000 0.000 0.239 149 V C 0.637 176.706 176.094 -0.041 0.000 1.053 149 V CA 1.287 63.588 62.300 0.001 0.000 1.073 149 V CB 0.369 32.179 31.823 -0.023 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.237 115.401 115.700 -0.103 0.000 2.720 150 S HA 0.764 5.234 4.470 0.000 0.000 0.287 150 S C -0.592 173.937 174.600 -0.119 0.000 1.168 150 S CA -0.821 57.327 58.200 -0.087 0.000 0.832 150 S CB 2.793 65.946 63.200 -0.079 0.000 1.166 150 S HN 0.363 nan 8.310 nan 0.000 0.493 151 R N 0.690 121.142 120.500 -0.081 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.908 174.363 176.300 -0.048 0.000 1.542 151 R CA -0.119 55.933 56.100 -0.079 0.000 0.924 151 R CB -0.359 29.896 30.300 -0.074 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.135 123.329 121.223 -0.047 0.000 2.558 152 L HA 0.771 5.111 4.340 0.000 0.000 0.260 152 L C -1.920 174.933 176.870 -0.029 0.000 1.130 152 L CA -1.962 52.859 54.840 -0.033 0.000 1.049 152 L CB 1.498 43.539 42.059 -0.031 0.000 1.758 152 L HN 0.387 nan 8.230 nan 0.000 0.555 153 P HA 0.420 nan 4.420 nan 0.000 0.301 153 P C -1.507 175.783 177.300 -0.017 0.000 1.420 153 P CA -0.289 62.800 63.100 -0.018 0.000 1.006 153 P CB 1.867 33.559 31.700 -0.013 0.000 0.982 154 T N 2.401 116.945 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.047 174.740 174.700 -0.011 0.000 1.119 154 T CA -0.387 61.704 62.100 -0.015 0.000 1.008 154 T CB 1.414 70.272 68.868 -0.017 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 K N 0.914 121.309 120.400 -0.009 0.000 3.534 155 K HA -0.153 4.167 4.320 0.000 0.000 0.264 155 K C 0.254 176.851 176.600 -0.005 0.000 1.227 155 K CA 1.346 57.629 56.287 -0.006 0.000 0.971 155 K CB -1.096 31.400 32.500 -0.006 0.000 1.352 155 K HN 0.951 nan 8.250 nan 0.000 0.524 156 D N -1.456 118.940 120.400 -0.006 0.000 2.961 156 D HA -0.182 4.458 4.640 0.000 0.000 0.242 156 D C 0.505 176.803 176.300 -0.004 0.000 0.826 156 D CA 2.027 56.024 54.000 -0.004 0.000 1.934 156 D CB -1.473 39.325 40.800 -0.003 0.000 1.290 156 D HN 0.341 nan 8.370 nan 0.000 0.633 157 N N 1.240 119.939 118.700 -0.003 0.000 2.181 157 N HA 0.092 4.832 4.740 0.000 0.000 0.207 157 N C 0.320 175.828 175.510 -0.003 0.000 1.182 157 N CA 0.156 53.204 53.050 -0.002 0.000 0.893 157 N CB 0.096 38.582 38.487 -0.001 0.000 1.032 157 N HN 0.303 nan 8.380 nan 0.000 0.513 158 Q N 0.330 120.127 119.800 -0.004 0.000 2.443 158 Q HA 0.357 4.697 4.340 0.000 0.000 0.232 158 Q C -0.389 175.606 176.000 -0.009 0.000 1.026 158 Q CA -0.235 55.565 55.803 -0.005 0.000 0.924 158 Q CB 1.709 30.445 28.738 -0.005 0.000 1.256 158 Q HN 0.219 nan 8.270 nan 0.000 0.519 159 V N -1.493 118.415 119.914 -0.010 0.000 2.454 159 V HA 0.333 4.453 4.120 0.000 0.000 0.267 159 V C -0.675 175.404 176.094 -0.024 0.000 0.993 159 V CA -0.883 61.406 62.300 -0.018 0.000 0.836 159 V CB 1.107 32.922 31.823 -0.014 0.000 1.055 159 V HN 0.758 nan 8.190 nan 0.000 0.452 160 E N 4.025 124.205 120.200 -0.034 0.000 2.316 160 E HA 0.547 4.897 4.350 0.000 0.000 0.275 160 E C -1.126 175.421 176.600 -0.089 0.000 1.029 160 E CA -0.488 55.885 56.400 -0.046 0.000 0.871 160 E CB 1.176 30.852 29.700 -0.041 0.000 1.022 160 E HN 0.818 nan 8.360 nan 0.000 0.418 161 L N 5.266 126.418 121.223 -0.118 0.000 2.319 161 L HA 0.426 4.766 4.340 0.000 0.000 0.281 161 L C -0.202 176.399 176.870 -0.447 0.000 1.005 161 L CA -0.956 53.717 54.840 -0.279 0.000 0.828 161 L CB 1.350 43.274 42.059 -0.225 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.244 123.334 120.400 -0.516 0.000 2.138 162 K HA 0.587 4.907 4.320 0.000 0.000 0.263 162 K C -1.278 174.937 176.600 -0.642 0.000 0.965 162 K CA -0.552 55.482 56.287 -0.420 0.000 0.868 162 K CB 2.109 34.494 32.500 -0.192 0.000 1.083 162 K HN 0.281 nan 8.250 nan 0.000 0.443 163 Y N -0.047 120.215 120.300 -0.063 0.000 2.457 163 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 163 Y C -0.012 175.819 175.900 -0.115 0.000 0.994 163 Y CA -0.833 57.200 58.100 -0.111 0.000 1.031 163 Y CB 2.484 40.838 38.460 -0.176 0.000 1.246 163 Y HN 0.525 nan 8.280 nan 0.000 0.449 164 E N 2.184 122.388 120.200 0.008 0.000 2.304 164 E HA 0.286 4.636 4.350 0.000 0.000 0.277 164 E C -1.907 174.657 176.600 -0.060 0.000 0.898 164 E CA -0.832 55.569 56.400 0.001 0.000 0.764 164 E CB 1.192 30.923 29.700 0.051 0.000 1.216 164 E HN 0.639 nan 8.360 nan 0.000 0.419 165 W N 3.252 124.532 121.300 -0.033 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.029 176.430 176.519 -0.197 0.000 1.351 165 W CA -0.028 57.256 57.345 -0.102 0.000 1.273 165 W CB 0.601 30.015 29.460 -0.078 0.000 1.214 165 W HN 0.170 nan 8.180 nan 0.000 0.563 166 V N 4.789 124.600 119.914 -0.171 0.000 2.525 166 V HA 0.249 4.369 4.120 0.000 0.000 0.299 166 V C -0.463 175.168 176.094 -0.771 0.000 1.034 166 V CA -1.101 60.915 62.300 -0.474 0.000 0.863 166 V CB 1.396 32.776 31.823 -0.738 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.537 125.445 120.200 -0.487 0.000 2.257 167 E HA 0.326 4.676 4.350 0.000 0.000 0.278 167 E C -1.100 175.189 176.600 -0.518 0.000 1.049 167 E CA -0.197 55.956 56.400 -0.412 0.000 0.876 167 E CB 0.517 30.106 29.700 -0.185 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.759 121.513 119.950 -0.325 0.000 2.408 168 F HA 0.365 4.892 4.527 0.000 0.000 0.325 168 F C 0.716 176.445 175.800 -0.118 0.000 1.082 168 F CA -0.549 57.269 58.000 -0.303 0.000 1.032 168 F CB 1.746 40.349 39.000 -0.661 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.303 114.987 114.554 0.216 0.000 2.921 169 T HA 0.708 5.058 4.350 0.000 0.000 0.297 169 T C -1.000 173.822 174.700 0.204 0.000 1.013 169 T CA -0.860 61.353 62.100 0.189 0.000 0.990 169 T CB 1.037 69.980 68.868 0.126 0.000 1.023 169 T HN 0.445 nan 8.240 nan 0.000 0.447 170 L N 3.554 124.894 121.223 0.195 0.000 2.334 170 L HA 0.635 4.975 4.340 0.000 0.000 0.272 170 L C -1.882 175.041 176.870 0.087 0.000 1.020 170 L CA -2.521 52.404 54.840 0.142 0.000 0.812 170 L CB 1.733 43.866 42.059 0.122 0.000 1.264 170 L HN 0.510 nan 8.230 nan 0.000 0.439 171 P HA 0.116 nan 4.420 nan 0.000 0.274 171 P C -1.068 176.228 177.300 -0.005 0.000 1.237 171 P CA -0.491 62.627 63.100 0.031 0.000 0.793 171 P CB 0.817 32.533 31.700 0.027 0.000 0.977 172 E N 0.421 120.615 120.200 -0.010 0.000 2.289 172 E HA 0.414 4.764 4.350 0.000 0.000 0.278 172 E C 1.065 177.603 176.600 -0.103 0.000 1.032 172 E CA 0.288 56.661 56.400 -0.045 0.000 0.854 172 E CB 0.849 30.546 29.700 -0.004 0.000 1.046 172 E HN 0.825 nan 8.360 nan 0.000 0.409 173 G N 4.128 112.797 108.800 -0.218 0.000 1.929 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 173 G C -0.226 174.291 174.900 -0.638 0.000 2.200 173 G CA -0.284 44.609 45.100 -0.344 0.000 1.552 173 G HN 0.631 nan 8.290 nan 0.000 0.498 174 N N 1.773 120.272 118.700 -0.334 0.000 1.960 174 N HA 0.208 4.948 4.740 0.000 0.000 0.299 174 N C -0.289 175.008 175.510 -0.354 0.000 1.267 174 N CA 1.168 54.076 53.050 -0.238 0.000 0.802 174 N CB -0.112 38.326 38.487 -0.081 0.000 1.031 174 N HN 0.695 nan 8.380 nan 0.000 0.490 175 Y N 0.423 120.702 120.300 -0.035 0.000 2.914 175 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 175 Y C 0.598 176.460 175.900 -0.064 0.000 1.280 175 Y CA -0.891 57.179 58.100 -0.051 0.000 1.133 175 Y CB 0.315 38.755 38.460 -0.034 0.000 1.395 175 Y HN 0.745 nan 8.280 nan 0.000 0.645 176 S N -0.431 115.352 115.700 0.137 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.612 175.179 174.600 -0.057 0.000 0.978 176 S CA 0.171 58.383 58.200 0.020 0.000 1.339 176 S CB -0.833 62.385 63.200 0.031 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.655 121.800 120.200 -0.091 0.000 2.118 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.643 178.140 176.600 -0.170 0.000 0.992 177 E CA 1.729 58.046 56.400 -0.139 0.000 0.804 177 E CB -0.547 29.067 29.700 -0.145 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.086 115.550 114.554 -0.150 0.000 2.737 178 T HA -0.115 4.235 4.350 0.000 0.000 0.265 178 T C 1.760 176.320 174.700 -0.233 0.000 1.038 178 T CA 1.412 63.405 62.100 -0.178 0.000 1.144 178 T CB -0.233 68.550 68.868 -0.142 0.000 0.866 178 T HN 0.209 nan 8.240 nan 0.000 0.434 179 M N 0.963 120.442 119.600 -0.202 0.000 2.279 179 M HA -0.133 4.347 4.480 0.000 0.000 0.264 179 M C 1.964 178.105 176.300 -0.265 0.000 1.062 179 M CA 1.319 56.470 55.300 -0.247 0.000 1.099 179 M CB -0.335 32.191 32.600 -0.124 0.000 1.394 179 M HN 0.169 nan 8.290 nan 0.000 0.426 180 T N 0.852 115.269 114.554 -0.229 0.000 2.857 180 T HA -0.013 4.337 4.350 0.000 0.000 0.266 180 T C 1.644 176.135 174.700 -0.348 0.000 1.048 180 T CA 1.250 63.199 62.100 -0.252 0.000 1.139 180 T CB -0.240 68.488 68.868 -0.234 0.000 0.874 180 T HN 0.401 nan 8.240 nan 0.000 0.455 181 I N 1.347 121.701 120.570 -0.360 0.000 2.179 181 I HA -0.173 3.997 4.170 0.000 0.000 0.242 181 I C 2.136 178.035 176.117 -0.363 0.000 1.088 181 I CA 1.419 62.473 61.300 -0.410 0.000 1.357 181 I CB -0.417 37.407 38.000 -0.293 0.000 1.051 181 I HN 0.147 nan 8.210 nan 0.000 0.409 182 D N 0.814 120.984 120.400 -0.384 0.000 2.218 182 D HA -0.136 4.504 4.640 0.000 0.000 0.204 182 D C 2.222 178.366 176.300 -0.260 0.000 0.976 182 D CA 1.062 54.785 54.000 -0.461 0.000 0.853 182 D CB -0.075 40.071 40.800 -1.091 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.451 120.638 121.223 -0.224 0.000 2.179 183 L HA 0.013 4.353 4.340 0.000 0.000 0.208 183 L C 2.174 179.012 176.870 -0.053 0.000 1.096 183 L CA 0.481 55.303 54.840 -0.030 0.000 0.779 183 L CB -0.209 41.826 42.059 -0.040 0.000 0.922 183 L HN 0.085 nan 8.230 nan 0.000 0.443 184 M N -0.578 118.867 119.600 -0.257 0.000 2.229 184 M HA -0.151 4.329 4.480 0.000 0.000 0.264 184 M C 1.698 177.978 176.300 -0.034 0.000 1.063 184 M CA 1.414 56.491 55.300 -0.371 0.000 1.114 184 M CB -0.321 31.537 32.600 -1.237 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.139 118.834 118.700 -0.007 0.000 2.376 185 N HA -0.070 4.670 4.740 0.000 0.000 0.177 185 N C 1.317 176.899 175.510 0.120 0.000 1.024 185 N CA 0.745 53.880 53.050 0.141 0.000 0.893 185 N CB -0.290 38.296 38.487 0.165 0.000 0.980 185 N HN 0.320 nan 8.380 nan 0.000 0.439 186 N N 1.571 120.348 118.700 0.129 0.000 2.244 186 N HA -0.026 4.714 4.740 0.000 0.000 0.183 186 N C 1.481 177.061 175.510 0.117 0.000 1.016 186 N CA 1.042 54.188 53.050 0.161 0.000 0.866 186 N CB -0.061 38.570 38.487 0.240 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.272 123.139 122.820 0.079 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.941 179.477 177.584 -0.081 0.000 1.163 187 A CA 0.662 52.723 52.037 0.041 0.000 0.652 187 A CB -0.387 18.625 19.000 0.020 0.000 0.808 187 A HN 0.281 nan 8.150 nan 0.000 0.449 188 I N -0.106 120.365 120.570 -0.166 0.000 2.439 188 I HA -0.129 4.041 4.170 0.000 0.000 0.251 188 I C 2.338 178.576 176.117 0.201 0.000 1.139 188 I CA 1.047 62.294 61.300 -0.087 0.000 1.438 188 I CB -1.200 36.791 38.000 -0.014 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.708 120.734 119.914 0.187 0.000 2.379 189 V HA -0.165 3.955 4.120 0.000 0.000 0.245 189 V C 2.382 178.640 176.094 0.273 0.000 1.044 189 V CA 1.326 63.772 62.300 0.243 0.000 1.036 189 V CB -0.602 31.318 31.823 0.162 0.000 0.664 189 V HN 0.372 nan 8.190 nan 0.000 0.453 190 E N -0.683 119.648 120.200 0.217 0.000 2.204 190 E HA -0.239 4.111 4.350 0.000 0.000 0.195 190 E C 2.132 178.870 176.600 0.231 0.000 0.990 190 E CA 1.057 57.572 56.400 0.191 0.000 0.821 190 E CB -0.192 29.605 29.700 0.162 0.000 0.750 190 E HN 0.705 nan 8.360 nan 0.000 0.477 191 H N -0.476 118.741 119.070 0.245 0.000 2.395 191 H HA -0.143 4.413 4.556 0.000 0.000 0.299 191 H C 1.900 177.355 175.328 0.212 0.000 1.070 191 H CA 1.207 57.409 56.048 0.257 0.000 1.356 191 H CB 0.029 30.055 29.762 0.440 0.000 1.401 191 H HN 0.219 nan 8.280 nan 0.000 0.524 192 Y N 1.433 121.809 120.300 0.126 0.000 2.314 192 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 192 Y C 1.900 177.806 175.900 0.011 0.000 1.129 192 Y CA 0.926 59.060 58.100 0.057 0.000 1.201 192 Y CB -0.320 38.227 38.460 0.145 0.000 0.999 192 Y HN 0.106 nan 8.280 nan 0.000 0.541 193 L N 0.911 122.144 121.223 0.016 0.000 2.660 193 L HA 0.061 4.401 4.340 0.000 0.000 0.238 193 L C 1.640 178.447 176.870 -0.105 0.000 1.161 193 L CA 0.769 55.566 54.840 -0.071 0.000 0.937 193 L CB -0.243 41.850 42.059 0.057 0.000 1.122 193 L HN 0.189 nan 8.230 nan 0.000 0.435 194 K N -1.604 118.703 120.400 -0.155 0.000 2.601 194 K HA 0.125 4.445 4.320 0.000 0.000 0.214 194 K C 0.866 177.350 176.600 -0.194 0.000 1.628 194 K CA 0.180 56.384 56.287 -0.138 0.000 1.036 194 K CB 1.054 33.506 32.500 -0.081 0.000 1.352 194 K HN 0.059 nan 8.250 nan 0.000 0.607 195 V N -1.135 118.607 119.914 -0.286 0.000 3.161 195 V HA 0.160 4.280 4.120 0.000 0.000 0.228 195 V C 1.844 177.787 176.094 -0.250 0.000 1.415 195 V CA 0.860 62.995 62.300 -0.274 0.000 1.285 195 V CB 0.543 32.131 31.823 -0.392 0.000 1.100 195 V HN 0.307 nan 8.190 nan 0.000 0.478 196 G N 2.364 110.981 108.800 -0.306 0.000 2.666 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 196 G C 1.445 176.101 174.900 -0.406 0.000 1.294 196 G CA 1.347 46.282 45.100 -0.275 0.000 0.811 196 G HN 0.594 nan 8.290 nan 0.000 0.594 197 R N 0.265 120.234 120.500 -0.886 0.000 2.249 197 R HA -0.034 4.306 4.340 0.000 0.000 0.230 197 R C 2.166 178.333 176.300 -0.222 0.000 1.121 197 R CA 1.632 57.445 56.100 -0.479 0.000 0.997 197 R CB -0.372 29.627 30.300 -0.501 0.000 0.867 197 R HN 0.450 nan 8.270 nan 0.000 0.465 198 Q N -0.033 119.637 119.800 -0.217 0.000 2.354 198 Q HA 0.049 4.388 4.340 0.000 0.000 0.203 198 Q C 0.882 176.824 176.000 -0.095 0.000 0.933 198 Q CA 0.900 56.624 55.803 -0.131 0.000 0.901 198 Q CB 0.247 28.911 28.738 -0.123 0.000 1.007 198 Q HN 0.442 nan 8.270 nan 0.000 0.495 199 N N -0.898 117.742 118.700 -0.100 0.000 2.322 199 N HA 0.023 4.763 4.740 0.000 0.000 0.186 199 N C 1.109 176.588 175.510 -0.052 0.000 1.037 199 N CA 1.490 54.498 53.050 -0.070 0.000 0.869 199 N CB 0.486 38.930 38.487 -0.071 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.058 107.716 108.800 -0.042 0.000 4.167 200 G HA2 -0.033 3.927 3.960 0.000 0.000 0.201 200 G HA3 -0.033 3.927 3.960 0.000 0.000 0.201 200 G C -0.532 174.377 174.900 0.015 0.000 1.186 200 G CA -0.039 45.049 45.100 -0.020 0.000 0.979 200 G HN 0.222 nan 8.290 nan 0.000 0.460 201 V N 3.622 123.558 119.914 0.036 0.000 2.720 201 V HA 0.307 4.427 4.120 0.000 0.000 0.307 201 V C 0.825 177.039 176.094 0.200 0.000 1.071 201 V CA 0.113 62.471 62.300 0.097 0.000 1.199 201 V CB 0.226 32.124 31.823 0.126 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.332 126.631 121.223 0.128 0.000 2.543 202 L HA 0.384 4.724 4.340 0.000 0.000 0.231 202 L C 1.440 178.342 176.870 0.053 0.000 1.194 202 L CA -0.312 54.602 54.840 0.123 0.000 0.823 202 L CB 0.076 42.159 42.059 0.041 0.000 1.374 202 L HN 0.646 nan 8.230 nan 0.000 0.507 203 E N -0.516 119.667 120.200 -0.028 0.000 2.481 203 E HA -0.046 4.304 4.350 0.000 0.000 0.195 203 E C 1.651 178.031 176.600 -0.366 0.000 1.047 203 E CA 0.375 56.605 56.400 -0.283 0.000 0.867 203 E CB 0.323 29.934 29.700 -0.148 0.000 0.858 203 E HN 0.551 nan 8.360 nan 0.000 0.513 204 S N 1.806 117.394 115.700 -0.187 0.000 2.341 204 S HA -0.093 4.377 4.470 0.000 0.000 0.216 204 S C 1.188 175.728 174.600 -0.099 0.000 1.034 204 S CA 0.882 59.003 58.200 -0.131 0.000 0.964 204 S CB -0.148 63.028 63.200 -0.042 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.849 122.199 120.400 -0.084 0.000 3.032 205 D HA 0.099 4.739 4.640 0.000 0.000 0.241 205 D C -0.445 175.807 176.300 -0.081 0.000 1.196 205 D CA 0.003 53.951 54.000 -0.087 0.000 0.927 205 D CB -0.503 40.257 40.800 -0.066 0.000 1.129 205 D HN 0.320 nan 8.370 nan 0.000 0.458 206 I N 1.194 121.702 120.570 -0.103 0.000 2.322 206 I HA 0.178 4.348 4.170 0.000 0.000 0.292 206 I C 1.348 177.451 176.117 -0.024 0.000 1.060 206 I CA -0.547 60.705 61.300 -0.081 0.000 1.309 206 I CB 1.125 39.033 38.000 -0.153 0.000 1.415 206 I HN 0.064 nan 8.210 nan 0.000 0.492 207 G N 4.799 113.597 108.800 -0.004 0.000 2.483 207 G HA2 0.410 4.370 3.960 0.000 0.000 0.248 207 G HA3 0.410 4.370 3.960 0.000 0.000 0.248 207 G C -0.131 174.762 174.900 -0.012 0.000 1.248 207 G CA -0.226 44.856 45.100 -0.030 0.000 0.838 207 G HN 0.536 nan 8.290 nan 0.000 0.566 208 V N 0.631 120.514 119.914 -0.052 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.182 175.858 176.094 -0.090 0.000 0.682 208 V CA 0.848 63.085 62.300 -0.106 0.000 2.046 208 V CB -0.689 31.085 31.823 -0.081 0.000 2.479 208 V HN 1.129 nan 8.190 nan 0.000 0.507 209 K N 4.993 125.277 120.400 -0.193 0.000 2.606 209 K HA 0.452 4.772 4.320 0.000 0.000 0.259 209 K C -1.303 175.196 176.600 -0.168 0.000 1.001 209 K CA -0.551 55.688 56.287 -0.080 0.000 0.881 209 K CB 1.202 33.706 32.500 0.005 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.456 122.401 119.950 -0.008 0.000 2.420 210 F HA 0.337 4.864 4.527 0.000 0.000 0.352 210 F C 1.226 177.002 175.800 -0.040 0.000 1.108 210 F CA -0.035 57.941 58.000 -0.041 0.000 1.162 210 F CB 0.756 39.699 39.000 -0.094 0.000 1.118 210 F HN 0.350 nan 8.300 nan 0.000 0.510 211 D N -0.031 120.443 120.400 0.123 0.000 2.712 211 D HA 0.458 5.098 4.640 0.000 0.000 0.252 211 D C 0.501 176.813 176.300 0.019 0.000 1.123 211 D CA -0.023 54.032 54.000 0.092 0.000 1.109 211 D CB 2.198 43.114 40.800 0.192 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.447 111.095 114.554 -0.020 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.789 175.407 174.700 -0.137 0.000 0.871 212 T CA -0.383 61.657 62.100 -0.100 0.000 0.857 212 T CB 0.633 69.438 68.868 -0.105 0.000 1.267 212 T HN 0.453 nan 8.240 nan 0.000 0.556 213 R N 1.554 121.943 120.500 -0.185 0.000 2.549 213 R HA 0.503 4.843 4.340 0.000 0.000 0.267 213 R C -0.388 175.636 176.300 -0.460 0.000 1.045 213 R CA -0.726 55.194 56.100 -0.299 0.000 1.115 213 R CB 0.448 30.505 30.300 -0.405 0.000 1.121 213 R HN 0.202 nan 8.270 nan 0.000 0.543 214 N N 1.169 119.598 118.700 -0.451 0.000 2.414 214 N HA 0.093 4.833 4.740 0.000 0.000 0.256 214 N C -0.965 174.335 175.510 -0.350 0.000 1.029 214 N CA -0.516 52.343 53.050 -0.318 0.000 0.948 214 N CB 0.452 38.655 38.487 -0.473 0.000 1.102 214 N HN 0.463 nan 8.380 nan 0.000 0.496 215 F N 3.026 122.901 119.950 -0.124 0.000 2.954 215 F HA 0.258 4.785 4.527 0.000 0.000 0.300 215 F C 1.480 177.240 175.800 -0.066 0.000 1.206 215 F CA -0.213 57.697 58.000 -0.151 0.000 1.345 215 F CB 0.092 38.888 39.000 -0.340 0.000 1.206 215 F HN 0.553 nan 8.300 nan 0.000 0.537 216 R N -0.497 120.013 120.500 0.018 0.000 2.471 216 R HA 0.229 4.569 4.340 0.000 0.000 0.367 216 R C 0.828 177.125 176.300 -0.006 0.000 0.799 216 R CA 0.169 56.227 56.100 -0.071 0.000 1.055 216 R CB 0.010 30.047 30.300 -0.439 0.000 1.704 216 R HN 0.401 nan 8.270 nan 0.000 0.531 217 L N -0.938 120.298 121.223 0.023 0.000 2.270 217 L HA 0.211 4.551 4.340 0.000 0.000 0.210 217 L C 1.865 178.795 176.870 0.100 0.000 1.104 217 L CA 1.512 56.380 54.840 0.047 0.000 0.804 217 L CB 0.164 42.226 42.059 0.004 0.000 0.937 217 L HN 0.306 nan 8.230 nan 0.000 0.450 218 G N -0.976 107.898 108.800 0.124 0.000 3.088 218 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 218 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 218 G C 0.315 175.287 174.900 0.120 0.000 1.159 218 G CA -0.404 44.756 45.100 0.101 0.000 0.760 218 G HN 0.106 nan 8.290 nan 0.000 0.550 219 F N 2.318 122.280 119.950 0.019 0.000 2.543 219 F HA 0.265 4.792 4.527 0.000 0.000 0.375 219 F C 0.059 175.864 175.800 0.007 0.000 1.075 219 F CA -1.013 56.998 58.000 0.018 0.000 1.225 219 F CB 0.668 39.681 39.000 0.022 0.000 1.099 219 F HN -0.065 nan 8.300 nan 0.000 0.561 220 D N 8.408 128.406 120.400 -0.670 0.000 2.168 220 D HA 0.206 4.846 4.640 0.000 0.000 0.246 220 D C -1.803 173.971 176.300 -0.876 0.000 1.050 220 D CA -1.783 51.892 54.000 -0.543 0.000 0.857 220 D CB 2.286 42.890 40.800 -0.327 0.000 1.169 220 D HN 0.335 nan 8.370 nan 0.000 0.453 221 P HA -0.043 nan 4.420 nan 0.000 0.239 221 P C 1.091 178.280 177.300 -0.185 0.000 1.184 221 P CA 0.321 63.274 63.100 -0.245 0.000 0.760 221 P CB 0.753 32.437 31.700 -0.027 0.000 0.884 222 V N -0.225 119.555 119.914 -0.224 0.000 2.635 222 V HA -0.056 4.064 4.120 0.000 0.000 0.233 222 V C 2.550 178.545 176.094 -0.165 0.000 1.097 222 V CA 1.899 64.112 62.300 -0.146 0.000 1.134 222 V CB -1.516 30.241 31.823 -0.110 0.000 0.841 222 V HN 0.039 nan 8.190 nan 0.000 0.496 223 T N 0.053 114.484 114.554 -0.205 0.000 2.821 223 T HA 0.071 4.421 4.350 0.000 0.000 0.267 223 T C 1.496 176.074 174.700 -0.203 0.000 1.046 223 T CA 1.758 63.748 62.100 -0.184 0.000 1.139 223 T CB -0.368 68.387 68.868 -0.189 0.000 0.871 223 T HN 0.912 nan 8.240 nan 0.000 0.454 224 G N 0.630 109.229 108.800 -0.334 0.000 2.157 224 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 224 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 224 G C -0.039 174.841 174.900 -0.032 0.000 0.982 224 G CA -0.076 44.880 45.100 -0.240 0.000 0.650 224 G HN 0.501 nan 8.290 nan 0.000 0.527 225 L N 0.134 121.288 121.223 -0.116 0.000 2.323 225 L HA 0.635 4.975 4.340 0.000 0.000 0.265 225 L C 0.735 177.613 176.870 0.012 0.000 1.012 225 L CA -1.532 53.320 54.840 0.021 0.000 0.820 225 L CB 2.226 44.263 42.059 -0.037 0.000 1.334 225 L HN -0.124 nan 8.230 nan 0.000 0.427 226 V N 3.408 123.374 119.914 0.086 0.000 2.393 226 V HA -0.062 4.058 4.120 0.000 0.000 0.257 226 V C 1.443 177.508 176.094 -0.048 0.000 1.040 226 V CA 0.004 62.334 62.300 0.049 0.000 1.097 226 V CB 0.384 32.211 31.823 0.007 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.476 125.033 119.600 -0.072 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.067 176.317 176.300 -0.085 0.000 1.067 227 M CA 1.857 57.087 55.300 -0.116 0.000 1.095 227 M CB -2.206 30.317 32.600 -0.128 0.000 1.365 227 M HN 0.408 nan 8.290 nan 0.000 0.406 228 P HA -0.006 nan 4.420 nan 0.000 0.226 228 P C 0.927 178.209 177.300 -0.031 0.000 1.146 228 P CA 1.820 64.907 63.100 -0.022 0.000 0.773 228 P CB -0.106 31.594 31.700 0.000 0.000 0.772 229 G N -2.197 106.566 108.800 -0.063 0.000 2.212 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.266 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.266 229 G C 0.144 174.995 174.900 -0.082 0.000 0.978 229 G CA 0.153 45.215 45.100 -0.062 0.000 0.632 229 G HN 0.383 nan 8.290 nan 0.000 0.537 230 V N 0.141 119.999 119.914 -0.093 0.000 2.777 230 V HA 0.473 4.593 4.120 0.000 0.000 0.306 230 V C -0.103 175.949 176.094 -0.069 0.000 1.112 230 V CA -1.543 60.707 62.300 -0.083 0.000 0.917 230 V CB 1.592 33.422 31.823 0.013 0.000 1.018 230 V HN 0.288 nan 8.190 nan 0.000 0.426 231 Y N 1.440 121.775 120.300 0.057 0.000 2.712 231 Y HA 0.068 4.618 4.550 0.000 0.000 0.333 231 Y C 1.476 177.356 175.900 -0.034 0.000 1.225 231 Y CA 0.677 58.782 58.100 0.008 0.000 1.499 231 Y CB 0.551 39.000 38.460 -0.019 0.000 1.288 231 Y HN 0.629 nan 8.280 nan 0.000 0.575 232 T N 3.879 118.502 114.554 0.115 0.000 2.831 232 T HA -0.121 4.229 4.350 0.000 0.000 0.291 232 T C 0.320 175.042 174.700 0.037 0.000 0.981 232 T CA -0.369 61.771 62.100 0.067 0.000 1.174 232 T CB -0.350 68.560 68.868 0.069 0.000 0.929 232 T HN 0.530 nan 8.240 nan 0.000 0.532 233 N N 5.372 124.103 118.700 0.052 0.000 2.807 233 N HA 0.141 4.881 4.740 0.000 0.000 0.259 233 N C -0.637 174.900 175.510 0.046 0.000 1.149 233 N CA -0.024 53.048 53.050 0.037 0.000 1.042 233 N CB -0.190 38.328 38.487 0.051 0.000 1.367 233 N HN 0.795 nan 8.380 nan 0.000 0.516 234 E N 1.297 121.530 120.200 0.056 0.000 2.539 234 E HA 0.300 4.650 4.350 0.000 0.000 0.332 234 E C -1.347 175.341 176.600 0.146 0.000 0.910 234 E CA -0.583 55.865 56.400 0.080 0.000 0.785 234 E CB 0.635 30.413 29.700 0.130 0.000 1.406 234 E HN 0.475 nan 8.360 nan 0.000 0.391 235 A N 3.264 126.101 122.820 0.029 0.000 2.483 235 A HA 0.390 4.710 4.320 0.000 0.000 0.238 235 A C -0.388 177.219 177.584 0.037 0.000 1.070 235 A CA 0.334 52.392 52.037 0.036 0.000 0.770 235 A CB 0.096 19.064 19.000 -0.053 0.000 1.008 235 A HN 0.645 nan 8.150 nan 0.000 0.497 236 F N -0.978 118.879 119.950 -0.155 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.628 176.387 175.800 -0.068 0.000 0.894 236 F CA 1.262 59.197 58.000 -0.109 0.000 1.128 236 F CB 0.184 39.104 39.000 -0.134 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.723 118.261 119.070 -0.142 0.000 3.151 237 H HA 0.340 4.896 4.556 0.000 0.000 0.333 237 H C -3.032 172.195 175.328 -0.168 0.000 1.093 237 H CA -1.777 54.190 56.048 -0.134 0.000 1.342 237 H CB 1.865 31.627 29.762 0.001 0.000 1.983 237 H HN -0.242 nan 8.280 nan 0.000 0.503 238 P HA 0.106 nan 4.420 nan 0.000 0.266 238 P C -0.670 176.454 177.300 -0.293 0.000 1.193 238 P CA 0.495 63.349 63.100 -0.410 0.000 0.770 238 P CB 0.767 32.195 31.700 -0.452 0.000 0.836 239 D N 1.448 121.788 120.400 -0.101 0.000 3.455 239 D HA 0.357 4.997 4.640 0.000 0.000 0.320 239 D C -0.886 175.385 176.300 -0.048 0.000 1.401 239 D CA -0.462 53.504 54.000 -0.056 0.000 0.982 239 D CB 1.204 42.204 40.800 0.334 0.000 1.397 239 D HN 0.307 nan 8.370 nan 0.000 0.607 240 I N -1.031 119.525 120.570 -0.022 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.837 175.260 176.117 -0.035 0.000 1.110 240 I CA -0.971 60.245 61.300 -0.140 0.000 1.073 240 I CB 1.369 39.264 38.000 -0.176 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.213 126.731 120.570 -0.086 0.000 2.474 241 I HA 0.433 4.603 4.170 0.000 0.000 0.287 241 I C -0.259 175.855 176.117 -0.005 0.000 1.048 241 I CA -0.295 60.991 61.300 -0.024 0.000 1.383 241 I CB 1.279 39.225 38.000 -0.090 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.413 127.685 121.223 0.082 0.000 2.371 242 L HA 0.580 4.920 4.340 0.000 0.000 0.262 242 L C -0.594 176.302 176.870 0.043 0.000 1.006 242 L CA -0.669 54.207 54.840 0.060 0.000 0.818 242 L CB 2.301 44.427 42.059 0.111 0.000 1.354 242 L HN 0.455 nan 8.230 nan 0.000 0.415 243 L N 1.408 122.527 121.223 -0.173 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.246 174.098 176.870 -0.876 0.000 1.015 243 L CA -1.992 52.592 54.840 -0.428 0.000 0.807 243 L CB 1.869 43.682 42.059 -0.410 0.000 1.293 243 L HN 0.244 nan 8.230 nan 0.000 0.451 244 P HA -0.013 nan 4.420 nan 0.000 0.258 244 P C 0.083 176.786 177.300 -0.996 0.000 1.172 244 P CA 0.823 63.056 63.100 -1.445 0.000 0.762 244 P CB 0.208 31.527 31.700 -0.636 0.000 0.764 245 G N 2.749 110.994 108.800 -0.925 0.000 2.324 245 G HA2 -0.132 3.828 3.960 0.000 0.000 0.292 245 G HA3 -0.132 3.828 3.960 0.000 0.000 0.292 245 G C -0.044 174.286 174.900 -0.951 0.000 1.079 245 G CA -0.218 44.379 45.100 -0.838 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.485 117.486 119.300 -0.549 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.658 175.505 174.990 -0.238 0.000 1.050 246 C CA 0.012 58.764 59.018 -0.442 0.000 1.222 246 C CB 1.657 29.179 27.740 -0.364 0.000 1.595 246 C HN 1.902 nan 8.230 nan 0.000 0.560 247 G N 0.803 109.435 108.800 -0.281 0.000 3.021 247 G HA2 0.965 4.925 3.960 0.000 0.000 0.290 247 G HA3 0.965 4.925 3.960 0.000 0.000 0.290 247 G C -1.034 173.854 174.900 -0.020 0.000 1.291 247 G CA -0.097 44.968 45.100 -0.058 0.000 0.834 247 G HN 2.202 nan 8.290 nan 0.000 0.564 248 V N -1.486 118.520 119.914 0.152 0.000 2.623 248 V HA 0.673 4.793 4.120 0.000 0.000 0.304 248 V C -1.429 174.717 176.094 0.087 0.000 1.054 248 V CA -0.918 61.439 62.300 0.094 0.000 0.882 248 V CB 1.454 33.244 31.823 -0.055 0.000 1.002 248 V HN 0.732 nan 8.190 nan 0.000 0.424 249 D N 2.825 123.256 120.400 0.052 0.000 2.210 249 D HA 0.610 5.250 4.640 0.000 0.000 0.249 249 D C -0.378 175.717 176.300 -0.342 0.000 1.078 249 D CA -0.240 53.731 54.000 -0.048 0.000 0.875 249 D CB 1.269 42.025 40.800 -0.073 0.000 1.175 249 D HN 0.573 nan 8.370 nan 0.000 0.440 250 F N 1.678 121.684 119.950 0.094 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.626 177.442 175.800 0.026 0.000 1.229 250 F CA -0.370 57.634 58.000 0.006 0.000 1.142 250 F CB 0.937 39.766 39.000 -0.284 0.000 1.146 250 F HN 0.357 nan 8.300 nan 0.000 0.510 251 T N -1.402 113.201 114.554 0.082 0.000 2.904 251 T HA -0.084 4.266 4.350 0.000 0.000 0.267 251 T C 0.906 175.405 174.700 -0.336 0.000 1.059 251 T CA 1.292 63.302 62.100 -0.150 0.000 1.137 251 T CB -0.170 68.465 68.868 -0.389 0.000 0.879 251 T HN 0.251 nan 8.240 nan 0.000 0.467 252 H N 0.275 119.381 119.070 0.060 0.000 2.528 252 H HA 0.598 5.154 4.556 0.000 0.000 0.256 252 H C -0.422 174.944 175.328 0.063 0.000 1.204 252 H CA -0.196 55.836 56.048 -0.027 0.000 0.955 252 H CB 0.359 30.034 29.762 -0.144 0.000 1.817 252 H HN 0.106 nan 8.280 nan 0.000 0.579 253 S N 0.473 116.316 115.700 0.239 0.000 2.566 253 S HA 0.328 4.798 4.470 0.000 0.000 0.273 253 S C 0.488 175.207 174.600 0.198 0.000 1.157 253 S CA -0.703 57.675 58.200 0.298 0.000 0.938 253 S CB 1.278 64.773 63.200 0.491 0.000 1.087 253 S HN 0.443 nan 8.310 nan 0.000 0.474 254 R N 3.339 123.920 120.500 0.135 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 1.020 177.266 176.300 -0.090 0.000 0.905 254 R CA 0.110 56.225 56.100 0.025 0.000 1.064 254 R CB -0.074 30.253 30.300 0.043 0.000 1.046 254 R HN 0.574 nan 8.270 nan 0.000 0.508 255 L N -0.056 121.112 121.223 -0.091 0.000 2.552 255 L HA -0.019 4.321 4.340 0.000 0.000 0.227 255 L C 2.136 178.688 176.870 -0.530 0.000 1.146 255 L CA 0.551 55.255 54.840 -0.227 0.000 0.858 255 L CB -0.141 41.834 42.059 -0.140 0.000 0.969 255 L HN 0.145 nan 8.230 nan 0.000 0.451 256 S N 1.187 116.416 115.700 -0.786 0.000 2.371 256 S HA -0.129 4.341 4.470 0.000 0.000 0.224 256 S C 1.791 176.026 174.600 -0.608 0.000 1.029 256 S CA 1.591 59.078 58.200 -1.189 0.000 0.978 256 S CB -0.124 62.221 63.200 -1.426 0.000 0.833 256 S HN 0.717 nan 8.310 nan 0.000 0.466 257 N N 1.829 120.315 118.700 -0.357 0.000 2.166 257 N HA -0.083 4.657 4.740 0.000 0.000 0.186 257 N C 1.633 177.024 175.510 -0.199 0.000 1.019 257 N CA 1.202 54.132 53.050 -0.200 0.000 0.856 257 N CB -0.888 37.532 38.487 -0.113 0.000 0.993 257 N HN 0.381 nan 8.380 nan 0.000 0.426 258 L N 0.239 121.319 121.223 -0.237 0.000 2.046 258 L HA 0.070 4.410 4.340 0.000 0.000 0.208 258 L C 1.905 178.623 176.870 -0.254 0.000 1.077 258 L CA 1.447 56.156 54.840 -0.219 0.000 0.747 258 L CB -0.524 41.397 42.059 -0.231 0.000 0.896 258 L HN 0.275 nan 8.230 nan 0.000 0.432 259 L N -0.280 120.744 121.223 -0.332 0.000 2.291 259 L HA 0.121 4.461 4.340 0.000 0.000 0.214 259 L C 1.392 178.055 176.870 -0.345 0.000 1.120 259 L CA 0.636 55.252 54.840 -0.373 0.000 0.799 259 L CB -0.851 40.961 42.059 -0.411 0.000 0.925 259 L HN 0.576 nan 8.230 nan 0.000 0.446 260 G N 1.164 109.845 108.800 -0.198 0.000 2.255 260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 260 G C -0.142 174.754 174.900 -0.006 0.000 1.083 260 G CA -0.384 44.732 45.100 0.027 0.000 0.826 260 G HN 0.286 nan 8.290 nan 0.000 0.493 261 I N 0.564 121.025 120.570 -0.181 0.000 2.563 261 I HA 0.405 4.575 4.170 0.000 0.000 0.276 261 I C 0.524 176.695 176.117 0.090 0.000 1.074 261 I CA -0.660 60.539 61.300 -0.168 0.000 1.124 261 I CB 0.934 38.586 38.000 -0.582 0.000 1.225 261 I HN 0.058 nan 8.210 nan 0.000 0.482 262 R N 3.974 124.571 120.500 0.161 0.000 2.720 262 R HA 0.597 4.937 4.340 0.000 0.000 0.272 262 R C -0.468 175.904 176.300 0.119 0.000 0.991 262 R CA -1.042 55.180 56.100 0.204 0.000 1.010 262 R CB 2.276 32.628 30.300 0.086 0.000 1.141 262 R HN 0.357 nan 8.270 nan 0.000 0.494 263 K N 1.349 121.736 120.400 -0.021 0.000 2.118 263 K HA 0.232 4.552 4.320 0.000 0.000 0.267 263 K C 0.917 177.509 176.600 -0.014 0.000 0.991 263 K CA -0.405 55.823 56.287 -0.099 0.000 0.916 263 K CB 1.358 33.718 32.500 -0.234 0.000 1.041 263 K HN 0.370 nan 8.250 nan 0.000 0.455 264 R N 1.141 121.666 120.500 0.041 0.000 2.237 264 R HA -0.119 4.221 4.340 0.000 0.000 0.219 264 R C 0.171 176.487 176.300 0.027 0.000 1.080 264 R CA 1.211 57.337 56.100 0.044 0.000 0.995 264 R CB 0.167 30.511 30.300 0.073 0.000 0.875 264 R HN 0.536 nan 8.270 nan 0.000 0.462 265 Q N -0.538 119.275 119.800 0.022 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.245 173.722 176.000 -0.056 0.000 0.972 265 Q CA -1.513 54.302 55.803 0.020 0.000 0.761 265 Q CB 1.849 30.635 28.738 0.080 0.000 1.281 265 Q HN -0.013 nan 8.270 nan 0.000 0.455 266 P HA -0.099 nan 4.420 nan 0.000 0.230 266 P C 0.246 177.415 177.300 -0.219 0.000 1.158 266 P CA 0.963 63.917 63.100 -0.244 0.000 0.769 266 P CB 0.130 31.626 31.700 -0.340 0.000 0.807 267 F N -0.762 119.204 119.950 0.027 0.000 2.699 267 F HA -0.004 4.523 4.527 0.000 0.000 0.298 267 F C 1.265 177.074 175.800 0.015 0.000 1.154 267 F CA 0.355 58.370 58.000 0.026 0.000 1.457 267 F CB -0.387 38.627 39.000 0.023 0.000 1.106 267 F HN -0.106 nan 8.300 nan 0.000 0.585 268 Q N 1.966 121.846 119.800 0.132 0.000 2.331 268 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 268 Q C -0.197 175.824 176.000 0.035 0.000 0.957 268 Q CA -0.446 55.398 55.803 0.069 0.000 0.923 268 Q CB 0.921 29.676 28.738 0.029 0.000 1.212 268 Q HN 0.414 nan 8.270 nan 0.000 0.443 269 E N 1.183 121.405 120.200 0.037 0.000 2.366 269 E HA 0.386 4.736 4.350 0.000 0.000 0.266 269 E C 0.059 176.658 176.600 -0.002 0.000 1.015 269 E CA -0.466 55.946 56.400 0.021 0.000 0.906 269 E CB 0.442 30.152 29.700 0.017 0.000 0.979 269 E HN 0.751 nan 8.360 nan 0.000 0.443 270 G N 3.358 112.167 108.800 0.014 0.000 2.491 270 G HA2 -0.170 3.790 3.960 0.000 0.000 0.508 270 G HA3 -0.170 3.790 3.960 0.000 0.000 0.508 270 G C -0.887 174.089 174.900 0.127 0.000 1.143 270 G CA -0.881 44.234 45.100 0.025 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.356 123.364 119.950 0.096 0.000 2.894 271 F HA 0.399 4.926 4.527 0.000 0.000 0.310 271 F C 1.296 177.270 175.800 0.289 0.000 1.204 271 F CA -0.785 57.359 58.000 0.240 0.000 1.290 271 F CB 0.068 39.223 39.000 0.259 0.000 1.317 271 F HN 0.241 nan 8.300 nan 0.000 0.545 272 R N 2.252 123.014 120.500 0.437 0.000 2.340 272 R HA 0.403 4.743 4.340 0.000 0.000 0.300 272 R C -0.546 176.079 176.300 0.542 0.000 1.069 272 R CA -0.194 56.132 56.100 0.377 0.000 0.984 272 R CB 1.510 31.914 30.300 0.174 0.000 1.003 272 R HN 0.484 nan 8.270 nan 0.000 0.459 273 I N 2.957 123.855 120.570 0.548 0.000 2.649 273 I HA 0.161 4.331 4.170 0.000 0.000 0.275 273 I C -0.625 175.732 176.117 0.400 0.000 1.153 273 I CA -0.166 61.479 61.300 0.574 0.000 1.069 273 I CB 1.196 39.577 38.000 0.636 0.000 1.227 273 I HN 0.578 nan 8.210 nan 0.000 0.505 274 T N 4.105 118.864 114.554 0.342 0.000 2.771 274 T HA 0.037 4.387 4.350 0.000 0.000 0.290 274 T C 0.609 175.449 174.700 0.234 0.000 1.005 274 T CA -0.002 62.250 62.100 0.253 0.000 0.944 274 T CB 0.702 69.702 68.868 0.220 0.000 1.147 274 T HN 0.567 nan 8.240 nan 0.000 0.534 275 Y N 0.161 120.479 120.300 0.030 0.000 2.314 275 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 275 Y C 1.978 177.891 175.900 0.021 0.000 1.129 275 Y CA 1.406 59.507 58.100 0.001 0.000 1.201 275 Y CB -0.283 38.128 38.460 -0.083 0.000 0.999 275 Y HN 0.664 nan 8.280 nan 0.000 0.541 276 D N 0.026 120.473 120.400 0.078 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.350 177.636 176.300 -0.024 0.000 0.966 276 D CA 1.453 55.443 54.000 -0.017 0.000 0.864 276 D CB -0.054 40.786 40.800 0.066 0.000 0.933 276 D HN 0.404 nan 8.370 nan 0.000 0.499 277 D N -0.561 119.877 120.400 0.063 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.866 177.225 176.300 0.098 0.000 0.998 277 D CA 0.200 54.281 54.000 0.136 0.000 0.873 277 D CB 0.367 41.353 40.800 0.310 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.574 122.796 121.223 -0.001 0.000 2.888 278 L HA 0.159 4.499 4.340 0.000 0.000 0.237 278 L C 0.747 177.529 176.870 -0.146 0.000 1.288 278 L CA -0.199 54.613 54.840 -0.047 0.000 1.110 278 L CB -0.206 41.841 42.059 -0.020 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.010 121.132 120.200 -0.129 0.000 2.384 279 E HA 0.205 4.555 4.350 0.000 0.000 0.266 279 E C 0.905 177.423 176.600 -0.136 0.000 1.012 279 E CA 0.632 56.943 56.400 -0.147 0.000 0.901 279 E CB 0.547 30.186 29.700 -0.100 0.000 0.967 279 E HN 0.408 nan 8.360 nan 0.000 0.435 280 G N 2.832 111.535 108.800 -0.163 0.000 2.248 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 280 G C 0.254 175.029 174.900 -0.209 0.000 1.085 280 G CA -0.010 44.986 45.100 -0.173 0.000 0.845 280 G HN 0.893 nan 8.290 nan 0.000 0.494 281 G N -0.391 108.259 108.800 -0.249 0.000 5.482 281 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 281 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 281 G C -0.049 174.684 174.900 -0.278 0.000 0.756 281 G CA -0.328 44.627 45.100 -0.242 0.000 0.682 281 G HN 0.377 nan 8.290 nan 0.000 0.405 282 N N 1.224 119.667 118.700 -0.428 0.000 2.483 282 N HA 0.106 4.846 4.740 0.000 0.000 0.264 282 N C 0.325 175.639 175.510 -0.327 0.000 1.197 282 N CA 0.166 52.980 53.050 -0.393 0.000 0.927 282 N CB 1.646 39.776 38.487 -0.596 0.000 1.065 282 N HN 0.202 nan 8.380 nan 0.000 0.461 283 I N 3.498 124.001 120.570 -0.112 0.000 2.505 283 I HA 0.053 4.223 4.170 0.000 0.000 0.287 283 I C -1.888 174.342 176.117 0.188 0.000 1.104 283 I CA -1.488 59.784 61.300 -0.047 0.000 1.387 283 I CB 0.249 38.129 38.000 -0.199 0.000 1.404 283 I HN 0.146 nan 8.210 nan 0.000 0.528 284 P HA 0.038 nan 4.420 nan 0.000 0.267 284 P C -0.304 177.250 177.300 0.423 0.000 1.209 284 P CA -0.047 63.332 63.100 0.466 0.000 0.763 284 P CB 0.659 32.612 31.700 0.421 0.000 0.816 285 A N 4.492 127.520 122.820 0.346 0.000 2.406 285 A HA 0.233 4.553 4.320 0.000 0.000 0.243 285 A C 0.299 177.988 177.584 0.174 0.000 1.082 285 A CA -0.232 51.982 52.037 0.295 0.000 0.786 285 A CB -0.269 18.883 19.000 0.254 0.000 1.029 285 A HN 0.504 nan 8.150 nan 0.000 0.495 286 L N -0.006 121.286 121.223 0.115 0.000 2.475 286 L HA 0.302 4.642 4.340 0.000 0.000 0.253 286 L C 0.101 176.969 176.870 -0.005 0.000 1.198 286 L CA -0.566 54.255 54.840 -0.032 0.000 0.814 286 L CB 0.366 42.391 42.059 -0.057 0.000 1.134 286 L HN 0.688 nan 8.230 nan 0.000 0.478 287 L N 0.700 121.894 121.223 -0.049 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.248 176.597 176.870 -0.040 0.000 1.036 287 L CA -0.185 54.619 54.840 -0.060 0.000 0.806 287 L CB 1.193 43.183 42.059 -0.115 0.000 1.220 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 D N 3.432 123.816 120.400 -0.026 0.000 2.357 288 D HA -0.025 4.615 4.640 0.000 0.000 0.265 288 D C 0.872 177.194 176.300 0.036 0.000 1.334 288 D CA 0.355 54.354 54.000 -0.001 0.000 0.984 288 D CB 0.902 41.704 40.800 0.004 0.000 1.077 288 D HN 0.475 nan 8.370 nan 0.000 0.514 289 V N 3.994 123.930 119.914 0.037 0.000 2.407 289 V HA -0.129 3.991 4.120 0.000 0.000 0.245 289 V C 1.411 177.562 176.094 0.094 0.000 1.041 289 V CA 1.411 63.759 62.300 0.080 0.000 1.040 289 V CB -0.035 31.820 31.823 0.053 0.000 0.671 289 V HN 0.469 nan 8.190 nan 0.000 0.455 290 D N -0.059 120.374 120.400 0.054 0.000 2.378 290 D HA -0.002 4.638 4.640 0.000 0.000 0.222 290 D C 1.716 178.039 176.300 0.038 0.000 0.980 290 D CA 1.235 55.258 54.000 0.040 0.000 0.907 290 D CB 0.424 41.238 40.800 0.023 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.606 122.249 122.820 0.058 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.835 179.470 177.584 0.084 0.000 1.212 291 A CA -0.114 51.955 52.037 0.053 0.000 0.843 291 A CB -0.261 18.766 19.000 0.044 0.000 0.902 291 A HN 0.176 nan 8.150 nan 0.000 0.477 292 Y N 1.060 121.353 120.300 -0.013 0.000 2.163 292 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 292 Y C 2.302 178.196 175.900 -0.010 0.000 1.136 292 Y CA 2.334 60.426 58.100 -0.013 0.000 1.147 292 Y CB -0.263 38.188 38.460 -0.015 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.542 119.183 119.800 -0.125 0.000 2.245 293 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 293 Q C 2.395 178.316 176.000 -0.131 0.000 0.955 293 Q CA 0.767 56.448 55.803 -0.204 0.000 0.870 293 Q CB -0.126 28.574 28.738 -0.064 0.000 0.945 293 Q HN 0.570 nan 8.270 nan 0.000 0.461 294 A N 0.557 123.336 122.820 -0.068 0.000 1.873 294 A HA -0.162 4.158 4.320 0.000 0.000 0.215 294 A C 2.219 179.768 177.584 -0.059 0.000 1.186 294 A CA 1.619 53.628 52.037 -0.047 0.000 0.616 294 A CB -0.672 18.317 19.000 -0.018 0.000 0.823 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 S N -0.959 114.703 115.700 -0.064 0.000 2.356 295 S HA -0.059 4.411 4.470 0.000 0.000 0.223 295 S C 1.093 175.641 174.600 -0.086 0.000 1.032 295 S CA 0.944 59.109 58.200 -0.059 0.000 1.005 295 S CB -0.653 62.523 63.200 -0.041 0.000 0.867 295 S HN 0.414 nan 8.310 nan 0.000 0.449 376 K N 1.553 121.975 120.400 0.038 0.000 2.527 376 K HA 0.391 4.711 4.320 0.000 0.000 0.260 376 K C -2.311 174.338 176.600 0.082 0.000 0.937 376 K CA -1.647 54.685 56.287 0.075 0.000 0.826 376 K CB 1.769 34.351 32.500 0.137 0.000 1.359 376 K HN 0.155 nan 8.250 nan 0.000 0.434 377 P HA -0.187 nan 4.420 nan 0.000 0.213 377 P C 1.137 178.470 177.300 0.056 0.000 1.170 377 P CA 1.913 65.062 63.100 0.082 0.000 0.898 377 P CB -0.093 31.674 31.700 0.112 0.000 0.787 378 V N -1.941 118.014 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.867 177.928 176.094 -0.056 0.000 1.319 378 V CA 2.621 64.895 62.300 -0.044 0.000 3.129 378 V CB -2.206 29.586 31.823 -0.052 0.000 0.563 378 V HN 0.102 nan 8.190 nan 0.000 0.469 379 I N 0.603 121.150 120.570 -0.038 0.000 2.236 379 I HA -0.201 3.969 4.170 0.000 0.000 0.249 379 I C 1.696 177.792 176.117 -0.035 0.000 1.102 379 I CA 1.925 63.199 61.300 -0.043 0.000 1.365 379 I CB -0.596 37.385 38.000 -0.031 0.000 1.051 379 I HN 0.503 nan 8.210 nan 0.000 0.420 380 K N 3.385 123.772 120.400 -0.020 0.000 2.395 380 K HA 0.092 4.412 4.320 0.000 0.000 0.283 380 K C -2.103 174.485 176.600 -0.020 0.000 1.068 380 K CA -1.143 55.135 56.287 -0.016 0.000 1.039 380 K CB -0.026 32.471 32.500 -0.005 0.000 0.924 380 K HN 0.124 nan 8.250 nan 0.000 0.468 381 P HA 0.071 nan 4.420 nan 0.000 0.278 381 P C -0.770 176.515 177.300 -0.025 0.000 1.266 381 P CA -0.765 62.330 63.100 -0.008 0.000 0.807 381 P CB 0.719 32.428 31.700 0.016 0.000 1.094 382 L N 1.279 122.483 121.223 -0.033 0.000 2.315 382 L HA 0.182 4.522 4.340 0.000 0.000 0.283 382 L C 1.090 177.819 176.870 -0.236 0.000 1.089 382 L CA 0.845 55.614 54.840 -0.119 0.000 0.833 382 L CB -0.289 41.701 42.059 -0.116 0.000 1.170 382 L HN 0.359 nan 8.230 nan 0.000 0.442 383 T N 2.801 117.226 114.554 -0.215 0.000 2.815 383 T HA 0.138 4.488 4.350 0.000 0.000 0.244 383 T C 0.463 174.948 174.700 -0.359 0.000 1.040 383 T CA 0.457 62.426 62.100 -0.219 0.000 1.176 383 T CB 0.054 68.862 68.868 -0.100 0.000 0.880 383 T HN 0.605 nan 8.240 nan 0.000 0.414 384 E N 1.052 121.105 120.200 -0.246 0.000 2.504 384 E HA 0.430 4.780 4.350 0.000 0.000 0.253 384 E C -0.421 176.052 176.600 -0.211 0.000 1.151 384 E CA -0.696 55.582 56.400 -0.203 0.000 0.972 384 E CB 0.823 30.466 29.700 -0.095 0.000 1.247 384 E HN 0.478 nan 8.360 nan 0.000 0.519 385 D N -1.171 119.167 120.400 -0.105 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.797 175.503 176.300 0.000 0.000 1.479 385 D CA -0.530 53.443 54.000 -0.045 0.000 0.963 385 D CB 0.111 40.910 40.800 -0.002 0.000 1.449 385 D HN 0.209 nan 8.370 nan 0.000 0.601 386 S N -0.238 115.480 115.700 0.031 0.000 2.549 386 S HA 0.215 4.685 4.470 0.000 0.000 0.279 386 S C 0.435 175.060 174.600 0.043 0.000 1.321 386 S CA 0.141 58.363 58.200 0.036 0.000 1.054 386 S CB 0.451 63.679 63.200 0.047 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.903 121.323 120.400 0.035 0.000 3.610 387 K HA -0.190 4.130 4.320 0.000 0.000 0.283 387 K C -0.649 175.969 176.600 0.029 0.000 1.210 387 K CA 1.089 57.398 56.287 0.038 0.000 1.026 387 K CB -1.116 31.417 32.500 0.055 0.000 1.295 387 K HN 0.797 nan 8.250 nan 0.000 0.468 388 K N 0.021 120.433 120.400 0.020 0.000 6.568 388 K HA -0.181 4.139 4.320 0.000 0.000 0.743 388 K C -1.042 175.566 176.600 0.013 0.000 1.943 388 K CA 0.995 57.285 56.287 0.006 0.000 1.677 388 K CB -0.529 31.973 32.500 0.002 0.000 1.940 388 K HN 0.344 nan 8.250 nan 0.000 0.318 389 R N 1.633 122.143 120.500 0.017 0.000 2.631 389 R HA 0.150 4.490 4.340 0.000 0.000 0.289 389 R C -0.550 175.793 176.300 0.071 0.000 1.303 389 R CA -0.669 55.456 56.100 0.041 0.000 0.989 389 R CB 1.604 31.935 30.300 0.052 0.000 1.208 389 R HN 0.576 nan 8.270 nan 0.000 0.461 390 S N 1.899 117.629 115.700 0.050 0.000 2.537 390 S HA 0.026 4.496 4.470 0.000 0.000 0.286 390 S C 0.725 175.466 174.600 0.236 0.000 1.299 390 S CA -0.420 57.819 58.200 0.065 0.000 1.067 390 S CB 0.366 63.587 63.200 0.036 0.000 0.864 390 S HN 0.442 nan 8.310 nan 0.000 0.494 391 Y N 1.483 121.831 120.300 0.081 0.000 2.632 391 Y HA 0.074 4.624 4.550 0.000 0.000 0.301 391 Y C 1.130 177.121 175.900 0.151 0.000 1.172 391 Y CA -0.350 57.840 58.100 0.150 0.000 1.328 391 Y CB -1.439 37.113 38.460 0.153 0.000 1.016 391 Y HN 0.761 nan 8.280 nan 0.000 0.529 392 N N 0.306 119.134 118.700 0.214 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.908 174.667 175.510 0.108 0.000 1.077 392 N CA 0.349 53.456 53.050 0.095 0.000 0.702 392 N CB -1.384 37.091 38.487 -0.020 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.491 122.786 121.223 0.119 0.000 2.416 393 L HA 0.202 4.542 4.340 0.000 0.000 0.272 393 L C 2.496 179.417 176.870 0.084 0.000 1.161 393 L CA -0.455 54.456 54.840 0.118 0.000 0.845 393 L CB 0.428 42.547 42.059 0.099 0.000 1.119 393 L HN 0.340 nan 8.230 nan 0.000 0.464 394 I N -0.615 120.014 120.570 0.098 0.000 2.335 394 I HA -0.132 4.038 4.170 0.000 0.000 0.251 394 I C 0.705 176.859 176.117 0.062 0.000 1.129 394 I CA 0.766 62.116 61.300 0.083 0.000 1.402 394 I CB -0.261 37.803 38.000 0.108 0.000 1.069 394 I HN 0.696 nan 8.210 nan 0.000 0.424 395 S N -0.353 115.381 115.700 0.058 0.000 2.661 395 S HA 0.335 4.805 4.470 0.000 0.000 0.268 395 S C -0.010 174.609 174.600 0.032 0.000 1.162 395 S CA -0.821 57.403 58.200 0.040 0.000 0.817 395 S CB 1.040 64.263 63.200 0.037 0.000 1.141 395 S HN 0.144 nan 8.310 nan 0.000 0.477 396 N N 0.660 119.373 118.700 0.021 0.000 2.467 396 N HA 0.074 4.814 4.740 0.000 0.000 0.184 396 N C -0.052 175.462 175.510 0.007 0.000 1.106 396 N CA 0.672 53.730 53.050 0.013 0.000 0.892 396 N CB -0.057 38.436 38.487 0.009 0.000 0.969 396 N HN 0.515 nan 8.380 nan 0.000 0.454 397 D N -0.064 120.341 120.400 0.008 0.000 2.615 397 D HA 0.093 4.733 4.640 0.000 0.000 0.259 397 D C 0.467 176.759 176.300 -0.014 0.000 0.999 397 D CA 0.306 54.305 54.000 -0.002 0.000 0.938 397 D CB 0.293 41.094 40.800 0.001 0.000 1.121 397 D HN -0.081 nan 8.370 nan 0.000 0.487 398 S N 0.156 115.853 115.700 -0.006 0.000 2.596 398 S HA 0.084 4.554 4.470 0.000 0.000 0.260 398 S C 1.573 176.134 174.600 -0.065 0.000 1.336 398 S CA 0.232 58.412 58.200 -0.034 0.000 0.993 398 S CB 1.320 64.528 63.200 0.013 0.000 0.923 398 S HN 0.337 nan 8.310 nan 0.000 0.567 399 T N -1.380 113.061 114.554 -0.189 0.000 3.040 399 T HA 0.278 4.628 4.350 0.000 0.000 0.252 399 T C 0.451 175.079 174.700 -0.120 0.000 1.064 399 T CA 0.053 62.027 62.100 -0.210 0.000 1.110 399 T CB -0.285 68.383 68.868 -0.333 0.000 0.921 399 T HN 0.395 nan 8.240 nan 0.000 0.480 400 F N 3.152 123.159 119.950 0.095 0.000 2.403 400 F HA 0.468 4.995 4.527 0.000 0.000 0.320 400 F C 1.553 177.413 175.800 0.101 0.000 1.176 400 F CA -0.933 57.121 58.000 0.091 0.000 1.206 400 F CB 0.811 39.844 39.000 0.055 0.000 1.235 400 F HN 0.080 nan 8.300 nan 0.000 0.565 401 T N -2.104 112.656 114.554 0.344 0.000 2.889 401 T HA 0.246 4.596 4.350 0.000 0.000 0.278 401 T C 0.066 174.875 174.700 0.182 0.000 0.995 401 T CA -0.890 61.360 62.100 0.250 0.000 0.966 401 T CB 1.224 70.271 68.868 0.299 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.600 119.264 119.800 0.107 0.000 2.228 402 Q HA 0.164 4.504 4.340 0.000 0.000 0.211 402 Q C -1.023 174.963 176.000 -0.024 0.000 0.890 402 Q CA -0.017 55.810 55.803 0.041 0.000 0.953 402 Q CB -0.132 28.574 28.738 -0.052 0.000 1.053 402 Q HN 0.588 nan 8.270 nan 0.000 0.471 403 Y N 0.780 121.099 120.300 0.031 0.000 2.700 403 Y HA 0.244 4.794 4.550 0.000 0.000 0.333 403 Y C 0.049 175.915 175.900 -0.057 0.000 1.036 403 Y CA -0.886 57.189 58.100 -0.041 0.000 1.287 403 Y CB 0.457 38.820 38.460 -0.161 0.000 1.132 403 Y HN -0.104 nan 8.280 nan 0.000 0.510 404 R N 1.755 122.352 120.500 0.162 0.000 2.347 404 R HA 0.209 4.549 4.340 0.000 0.000 0.304 404 R C -0.109 176.219 176.300 0.046 0.000 1.072 404 R CA -0.144 55.984 56.100 0.046 0.000 0.980 404 R CB 0.872 31.160 30.300 -0.021 0.000 0.986 404 R HN 0.409 nan 8.270 nan 0.000 0.448 405 S N 1.982 117.679 115.700 -0.004 0.000 2.549 405 S HA 0.232 4.702 4.470 0.000 0.000 0.297 405 S C 0.201 174.888 174.600 0.144 0.000 1.115 405 S CA -0.784 57.446 58.200 0.051 0.000 1.059 405 S CB 0.530 63.731 63.200 0.002 0.000 1.046 405 S HN 0.767 nan 8.310 nan 0.000 0.506 406 W N 3.903 125.242 121.300 0.065 0.000 2.481 406 W HA 0.042 4.702 4.660 0.000 0.000 0.293 406 W C 1.507 178.123 176.519 0.162 0.000 1.201 406 W CA 0.744 58.145 57.345 0.093 0.000 1.328 406 W CB -0.411 29.104 29.460 0.091 0.000 1.112 406 W HN 0.950 nan 8.180 nan 0.000 0.546 407 Y N 0.784 121.258 120.300 0.291 0.000 2.224 407 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 407 Y C 2.087 178.011 175.900 0.040 0.000 1.146 407 Y CA 2.034 60.226 58.100 0.152 0.000 1.182 407 Y CB -0.511 38.113 38.460 0.274 0.000 0.983 407 Y HN -0.097 nan 8.280 nan 0.000 0.524 408 L N -1.193 120.098 121.223 0.112 0.000 2.240 408 L HA -0.050 4.290 4.340 0.000 0.000 0.211 408 L C 2.443 179.276 176.870 -0.062 0.000 1.106 408 L CA 0.822 55.679 54.840 0.028 0.000 0.793 408 L CB -0.649 41.382 42.059 -0.048 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.323 121.408 122.820 -0.149 0.000 2.169 409 A HA -0.139 4.181 4.320 0.000 0.000 0.212 409 A C 1.881 179.288 177.584 -0.296 0.000 1.153 409 A CA 0.470 52.380 52.037 -0.211 0.000 0.756 409 A CB -0.312 18.563 19.000 -0.210 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.210 122.188 120.300 -0.537 0.000 2.256 410 Y HA -0.105 4.445 4.550 0.000 0.000 0.267 410 Y C 1.831 177.476 175.900 -0.426 0.000 1.069 410 Y CA 2.045 59.788 58.100 -0.595 0.000 1.070 410 Y CB -0.240 37.718 38.460 -0.837 0.000 1.020 410 Y HN 0.459 nan 8.280 nan 0.000 0.476 411 N N -1.602 116.903 118.700 -0.325 0.000 2.322 411 N HA -0.033 4.707 4.740 0.000 0.000 0.194 411 N C 0.225 175.415 175.510 -0.534 0.000 1.126 411 N CA 0.676 53.450 53.050 -0.460 0.000 0.845 411 N CB -0.670 37.589 38.487 -0.379 0.000 0.976 411 N HN 0.490 nan 8.380 nan 0.000 0.475 412 Y N -0.704 119.450 120.300 -0.243 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.802 177.588 175.900 -0.189 0.000 1.088 412 Y CA -0.363 57.620 58.100 -0.196 0.000 1.267 412 Y CB 0.614 38.958 38.460 -0.194 0.000 1.204 412 Y HN 0.181 nan 8.280 nan 0.000 0.515 413 G N -0.583 108.162 108.800 -0.090 0.000 2.531 413 G HA2 0.016 3.976 3.960 0.000 0.000 0.253 413 G HA3 0.016 3.976 3.960 0.000 0.000 0.253 413 G C -0.989 173.837 174.900 -0.123 0.000 1.439 413 G CA -0.310 44.723 45.100 -0.112 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.110 120.442 120.400 -0.113 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.597 174.628 176.300 -0.126 0.000 1.149 414 D CA -1.518 52.421 54.000 -0.101 0.000 0.850 414 D CB 1.709 42.467 40.800 -0.069 0.000 1.061 414 D HN -0.126 nan 8.370 nan 0.000 0.487 415 P HA 0.011 nan 4.420 nan 0.000 0.244 415 P C 0.632 177.861 177.300 -0.117 0.000 1.211 415 P CA 0.710 63.705 63.100 -0.175 0.000 0.760 415 P CB 0.364 31.949 31.700 -0.192 0.000 0.961 416 Q N -1.999 117.753 119.800 -0.081 0.000 2.378 416 Q HA 0.102 4.442 4.340 0.000 0.000 0.229 416 Q C 0.704 176.687 176.000 -0.029 0.000 0.882 416 Q CA 1.150 56.922 55.803 -0.051 0.000 0.936 416 Q CB 0.571 29.284 28.738 -0.042 0.000 1.092 416 Q HN 0.277 nan 8.270 nan 0.000 0.535 417 T N -3.609 110.928 114.554 -0.028 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.567 175.274 174.700 0.012 0.000 0.939 417 T CA 0.013 62.112 62.100 -0.002 0.000 0.950 417 T CB 0.639 69.503 68.868 -0.008 0.000 1.182 417 T HN 0.140 nan 8.240 nan 0.000 0.545 418 G N 1.373 110.162 108.800 -0.018 0.000 2.582 418 G HA2 0.546 4.506 3.960 0.000 0.000 0.232 418 G HA3 0.546 4.506 3.960 0.000 0.000 0.232 418 G C 0.640 175.554 174.900 0.024 0.000 1.458 418 G CA -0.569 44.516 45.100 -0.026 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.537 119.993 120.570 -0.067 0.000 2.617 419 I HA 0.105 4.275 4.170 0.000 0.000 0.256 419 I C 2.500 178.458 176.117 -0.265 0.000 1.167 419 I CA 0.513 61.724 61.300 -0.148 0.000 1.469 419 I CB -0.068 37.783 38.000 -0.247 0.000 1.098 419 I HN 0.416 nan 8.210 nan 0.000 0.436 420 R N -0.679 119.656 120.500 -0.276 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.030 178.226 176.300 -0.173 0.000 1.046 420 R CA 0.826 56.712 56.100 -0.356 0.000 1.057 420 R CB -0.129 29.807 30.300 -0.606 0.000 0.888 420 R HN 0.306 nan 8.270 nan 0.000 0.474 421 S N -0.369 115.308 115.700 -0.037 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.027 175.747 174.600 0.200 0.000 1.035 421 S CA 0.378 58.629 58.200 0.086 0.000 0.940 421 S CB 0.101 63.393 63.200 0.154 0.000 0.799 421 S HN 0.681 nan 8.310 nan 0.000 0.508 422 W N 2.076 123.377 121.300 0.001 0.000 2.714 422 W HA 0.361 5.021 4.660 0.000 0.000 0.353 422 W C 0.149 176.690 176.519 0.036 0.000 0.999 422 W CA 0.310 57.657 57.345 0.004 0.000 1.629 422 W CB -1.329 28.121 29.460 -0.017 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N 0.152 114.570 114.554 -0.227 0.000 2.844 423 T HA 0.821 5.171 4.350 0.000 0.000 0.274 423 T C -0.674 174.097 174.700 0.118 0.000 0.991 423 T CA -0.504 61.531 62.100 -0.108 0.000 0.983 423 T CB 2.260 71.079 68.868 -0.082 0.000 1.310 423 T HN 0.047 nan 8.240 nan 0.000 0.596 424 L N 0.085 121.441 121.223 0.221 0.000 2.611 424 L HA 0.353 4.693 4.340 0.000 0.000 0.260 424 L C -1.155 175.779 176.870 0.108 0.000 0.924 424 L CA -0.835 54.131 54.840 0.209 0.000 0.901 424 L CB 2.214 44.343 42.059 0.118 0.000 1.369 424 L HN 0.583 nan 8.230 nan 0.000 0.415 425 L N 2.892 124.037 121.223 -0.131 0.000 2.401 425 L HA 0.277 4.617 4.340 0.000 0.000 0.283 425 L C -0.247 176.534 176.870 -0.149 0.000 1.151 425 L CA 0.089 54.748 54.840 -0.303 0.000 0.942 425 L CB 0.177 41.775 42.059 -0.769 0.000 1.283 425 L HN 0.629 nan 8.230 nan 0.000 0.442 426 C N 0.625 119.891 119.300 -0.056 0.000 2.354 426 C HA 0.455 4.915 4.460 0.000 0.000 0.381 426 C C 0.947 175.944 174.990 0.012 0.000 1.240 426 C CA -0.621 58.385 59.018 -0.019 0.000 2.089 426 C CB 1.551 29.297 27.740 0.010 0.000 2.234 426 C HN 0.591 nan 8.230 nan 0.000 0.544 427 T N 3.073 117.638 114.554 0.017 0.000 2.901 427 T HA 0.119 4.469 4.350 0.000 0.000 0.301 427 T C -1.493 173.235 174.700 0.045 0.000 1.012 427 T CA -0.175 61.949 62.100 0.040 0.000 1.135 427 T CB 0.702 69.573 68.868 0.005 0.000 0.936 427 T HN 0.564 nan 8.240 nan 0.000 0.539 428 P HA -0.136 nan 4.420 nan 0.000 0.214 428 P C -0.110 177.152 177.300 -0.064 0.000 1.172 428 P CA 1.141 64.222 63.100 -0.031 0.000 0.925 428 P CB -0.087 31.570 31.700 -0.071 0.000 0.793 429 D N -3.097 117.266 120.400 -0.063 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.807 177.057 176.300 -0.083 0.000 1.194 429 D CA 0.426 54.385 54.000 -0.068 0.000 1.284 429 D CB -0.192 40.575 40.800 -0.055 0.000 0.729 429 D HN -0.003 nan 8.370 nan 0.000 0.365 430 V N 1.183 121.047 119.914 -0.084 0.000 2.453 430 V HA -0.180 3.940 4.120 0.000 0.000 0.247 430 V C 2.375 178.433 176.094 -0.060 0.000 1.048 430 V CA 1.987 64.239 62.300 -0.081 0.000 1.049 430 V CB -0.917 30.861 31.823 -0.075 0.000 0.672 430 V HN 0.771 nan 8.190 nan 0.000 0.457 431 T N -3.687 110.841 114.554 -0.044 0.000 2.996 431 T HA -0.230 4.120 4.350 0.000 0.000 0.271 431 T C 1.408 176.089 174.700 -0.031 0.000 1.126 431 T CA 1.051 63.137 62.100 -0.024 0.000 1.103 431 T CB -1.139 67.725 68.868 -0.007 0.000 0.870 431 T HN 0.825 nan 8.240 nan 0.000 0.528 432 C N -0.472 118.798 119.300 -0.050 0.000 5.421 432 C HA 0.054 4.514 4.460 0.000 0.000 0.284 432 C C 1.224 176.193 174.990 -0.036 0.000 1.996 432 C CA 0.507 59.492 59.018 -0.054 0.000 1.808 432 C CB -1.872 25.838 27.740 -0.050 0.000 2.619 432 C HN 1.478 nan 8.230 nan 0.000 0.505 433 G N -1.100 107.686 108.800 -0.024 0.000 2.386 433 G HA2 0.446 4.406 3.960 0.000 0.000 0.302 433 G HA3 0.446 4.406 3.960 0.000 0.000 0.302 433 G C -0.479 174.420 174.900 -0.002 0.000 1.629 433 G CA 0.551 45.643 45.100 -0.013 0.000 0.917 433 G HN 0.911 nan 8.290 nan 0.000 0.676 434 S N 0.613 116.314 115.700 0.001 0.000 3.697 434 S HA 0.257 4.727 4.470 0.000 0.000 0.207 434 S C 0.359 174.968 174.600 0.015 0.000 1.459 434 S CA -0.356 57.849 58.200 0.010 0.000 1.122 434 S CB -0.410 62.793 63.200 0.004 0.000 1.311 434 S HN 0.409 nan 8.310 nan 0.000 0.487 435 E N 2.173 122.382 120.200 0.014 0.000 2.324 435 E HA 0.044 4.394 4.350 0.000 0.000 0.271 435 E C -0.017 176.583 176.600 -0.001 0.000 1.028 435 E CA 0.066 56.470 56.400 0.007 0.000 0.890 435 E CB 0.760 30.463 29.700 0.005 0.000 1.004 435 E HN 0.633 nan 8.360 nan 0.000 0.431 436 Q N 2.345 122.122 119.800 -0.037 0.000 2.256 436 Q HA 0.293 4.633 4.340 0.000 0.000 0.254 436 Q C -0.067 175.816 176.000 -0.195 0.000 0.916 436 Q CA -0.666 55.090 55.803 -0.077 0.000 0.932 436 Q CB 1.172 29.860 28.738 -0.084 0.000 1.207 436 Q HN 0.440 nan 8.270 nan 0.000 0.426 437 V N 1.709 121.567 119.914 -0.094 0.000 3.336 437 V HA 0.412 4.532 4.120 0.000 0.000 0.304 437 V C -0.900 175.090 176.094 -0.173 0.000 1.073 437 V CA -0.433 61.810 62.300 -0.095 0.000 1.074 437 V CB 0.421 32.258 31.823 0.023 0.000 1.161 437 V HN 0.685 nan 8.190 nan 0.000 0.460 438 Y N -0.621 119.734 120.300 0.091 0.000 2.485 438 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 438 Y C -0.517 175.393 175.900 0.017 0.000 0.998 438 Y CA -0.699 57.473 58.100 0.120 0.000 1.059 438 Y CB 1.849 40.364 38.460 0.092 0.000 1.234 438 Y HN 0.776 nan 8.280 nan 0.000 0.461 439 W N 1.185 122.591 121.300 0.178 0.000 2.719 439 W HA 0.717 5.377 4.660 0.000 0.000 0.352 439 W C -0.725 175.769 176.519 -0.042 0.000 1.085 439 W CA -0.424 56.943 57.345 0.036 0.000 1.187 439 W CB 2.159 31.585 29.460 -0.056 0.000 1.417 439 W HN 0.478 nan 8.180 nan 0.000 0.557 440 S N 0.934 116.726 115.700 0.153 0.000 2.552 440 S HA 0.772 5.242 4.470 0.000 0.000 0.272 440 S C -1.635 172.919 174.600 -0.077 0.000 1.150 440 S CA -1.045 57.144 58.200 -0.018 0.000 0.849 440 S CB 1.047 64.199 63.200 -0.079 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.697 122.835 121.223 -0.142 0.000 2.490 441 L HA 0.356 4.696 4.340 0.000 0.000 0.261 441 L C -2.416 174.332 176.870 -0.204 0.000 1.232 441 L CA -1.533 53.205 54.840 -0.170 0.000 0.892 441 L CB 2.011 44.011 42.059 -0.099 0.000 1.085 441 L HN 0.449 nan 8.230 nan 0.000 0.491 442 P HA -0.137 nan 4.420 nan 0.000 0.214 442 P C 0.367 177.563 177.300 -0.173 0.000 1.163 442 P CA 1.321 64.256 63.100 -0.275 0.000 0.883 442 P CB 0.257 31.670 31.700 -0.478 0.000 0.788 443 D N -2.435 117.859 120.400 -0.176 0.000 2.332 443 D HA 0.086 4.726 4.640 0.000 0.000 0.244 443 D C 1.360 177.605 176.300 -0.092 0.000 1.136 443 D CA 0.464 54.395 54.000 -0.114 0.000 0.884 443 D CB -0.189 40.546 40.800 -0.109 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.145 118.399 119.600 -0.094 0.000 1.778 444 M HA 0.138 4.618 4.480 0.000 0.000 0.187 444 M C -0.973 175.293 176.300 -0.056 0.000 1.383 444 M CA -0.020 55.234 55.300 -0.076 0.000 0.883 444 M CB 0.763 33.312 32.600 -0.086 0.000 1.599 444 M HN -0.180 nan 8.290 nan 0.000 0.592 445 M N 2.674 122.237 119.600 -0.062 0.000 2.216 445 M HA 0.335 4.815 4.480 0.000 0.000 0.356 445 M C -0.290 175.993 176.300 -0.028 0.000 1.205 445 M CA 0.101 55.377 55.300 -0.039 0.000 1.122 445 M CB 0.736 33.304 32.600 -0.053 0.000 1.571 445 M HN 0.290 nan 8.290 nan 0.000 0.464 446 Q N 1.241 121.043 119.800 0.004 0.000 2.474 446 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 446 Q C -0.547 175.463 176.000 0.016 0.000 1.048 446 Q CA -0.015 55.797 55.803 0.015 0.000 0.922 446 Q CB 0.606 29.365 28.738 0.034 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.154 123.576 120.400 0.036 0.000 2.412 447 D HA 0.061 4.701 4.640 0.000 0.000 0.257 447 D C -2.190 174.185 176.300 0.124 0.000 1.217 447 D CA -0.779 53.267 54.000 0.078 0.000 0.897 447 D CB 0.367 41.229 40.800 0.103 0.000 1.132 447 D HN 0.135 nan 8.370 nan 0.000 0.493 448 P HA -0.015 nan 4.420 nan 0.000 0.267 448 P C 0.840 178.324 177.300 0.307 0.000 1.328 448 P CA -0.093 63.153 63.100 0.242 0.000 0.990 448 P CB 0.618 32.462 31.700 0.240 0.000 1.168 449 V N 2.682 122.689 119.914 0.155 0.000 0.657 449 V HA -0.406 3.714 4.120 0.000 0.000 0.092 449 V C 1.889 178.010 176.094 0.044 0.000 1.242 449 V CA 2.679 65.029 62.300 0.084 0.000 3.205 449 V CB -2.244 29.616 31.823 0.061 0.000 0.430 449 V HN 0.488 nan 8.190 nan 0.000 0.421 450 T N 0.289 114.824 114.554 -0.031 0.000 3.086 450 T HA 0.341 4.691 4.350 0.000 0.000 0.250 450 T C 0.094 174.714 174.700 -0.132 0.000 1.074 450 T CA 0.148 62.180 62.100 -0.112 0.000 0.988 450 T CB -0.214 68.543 68.868 -0.185 0.000 0.988 450 T HN 0.289 nan 8.240 nan 0.000 0.530 451 F N 2.302 122.255 119.950 0.005 0.000 2.506 451 F HA 0.341 4.868 4.527 0.000 0.000 0.351 451 F C 1.212 177.020 175.800 0.012 0.000 1.136 451 F CA -0.243 57.761 58.000 0.006 0.000 1.298 451 F CB 0.566 39.572 39.000 0.009 0.000 1.145 451 F HN -0.254 nan 8.300 nan 0.000 0.593 452 R N 0.310 120.944 120.500 0.223 0.000 2.854 452 R HA 0.452 4.792 4.340 0.000 0.000 0.271 452 R C -0.819 175.560 176.300 0.131 0.000 0.996 452 R CA -1.070 55.109 56.100 0.132 0.000 0.961 452 R CB 1.903 32.249 30.300 0.077 0.000 1.182 452 R HN 0.700 nan 8.270 nan 0.000 0.479 453 S N 0.182 115.938 115.700 0.094 0.000 2.548 453 S HA 0.365 4.835 4.470 0.000 0.000 0.277 453 S C 0.056 174.711 174.600 0.092 0.000 1.315 453 S CA -0.264 57.991 58.200 0.090 0.000 1.050 453 S CB 1.515 64.752 63.200 0.062 0.000 0.918 453 S HN 0.630 nan 8.310 nan 0.000 0.497 454 T N 1.001 115.629 114.554 0.125 0.000 2.700 454 T HA 0.463 4.813 4.350 0.000 0.000 0.307 454 T C -1.790 173.016 174.700 0.177 0.000 1.580 454 T CA -0.858 61.306 62.100 0.107 0.000 0.992 454 T CB 1.000 69.907 68.868 0.064 0.000 1.577 454 T HN 0.580 nan 8.240 nan 0.000 0.496 455 R N 2.511 123.077 120.500 0.110 0.000 2.651 455 R HA 0.491 4.831 4.340 0.000 0.000 0.282 455 R C -1.012 175.269 176.300 -0.031 0.000 1.565 455 R CA -0.537 55.654 56.100 0.151 0.000 1.661 455 R CB 0.716 31.087 30.300 0.118 0.000 1.189 455 R HN 0.597 nan 8.270 nan 0.000 0.621 456 Q N 0.910 120.509 119.800 -0.335 0.000 2.320 456 Q HA 0.261 4.601 4.340 0.000 0.000 0.272 456 Q C -0.007 175.364 176.000 -1.048 0.000 1.023 456 Q CA -0.560 54.964 55.803 -0.465 0.000 0.855 456 Q CB 1.555 30.136 28.738 -0.263 0.000 1.367 456 Q HN 0.400 nan 8.270 nan 0.000 0.406 457 I N -0.274 119.901 120.570 -0.659 0.000 3.620 457 I HA 0.242 4.412 4.170 0.000 0.000 0.305 457 I C 0.232 176.150 176.117 -0.331 0.000 1.243 457 I CA 0.606 61.579 61.300 -0.546 0.000 1.196 457 I CB -0.083 37.836 38.000 -0.135 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 1.313 116.807 115.700 -0.343 0.000 2.846 458 S HA 0.233 4.703 4.470 0.000 0.000 0.249 458 S C 0.416 174.935 174.600 -0.135 0.000 1.028 458 S CA -0.075 58.030 58.200 -0.158 0.000 1.043 458 S CB -0.390 62.755 63.200 -0.091 0.000 0.990 458 S HN 0.761 nan 8.310 nan 0.000 0.564 459 N N -0.242 118.328 118.700 -0.218 0.000 2.381 459 N HA 0.150 4.890 4.740 0.000 0.000 0.248 459 N C -1.015 174.491 175.510 -0.006 0.000 1.430 459 N CA -0.401 52.602 53.050 -0.079 0.000 0.993 459 N CB -0.986 37.470 38.487 -0.052 0.000 1.352 459 N HN -0.007 nan 8.380 nan 0.000 0.520 460 F N 1.635 121.565 119.950 -0.034 0.000 2.471 460 F HA 0.414 4.941 4.527 0.000 0.000 0.353 460 F C -1.591 174.092 175.800 -0.195 0.000 1.113 460 F CA -2.175 55.776 58.000 -0.082 0.000 1.262 460 F CB 0.374 39.322 39.000 -0.087 0.000 1.146 460 F HN -0.065 nan 8.300 nan 0.000 0.578 461 P HA 0.032 nan 4.420 nan 0.000 0.264 461 P C -0.685 176.221 177.300 -0.657 0.000 1.236 461 P CA 0.028 62.826 63.100 -0.503 0.000 0.811 461 P CB 0.093 31.663 31.700 -0.216 0.000 0.840 462 V N 5.006 124.267 119.914 -1.090 0.000 2.529 462 V HA -0.041 4.079 4.120 0.000 0.000 0.292 462 V C 1.890 177.768 176.094 -0.360 0.000 1.028 462 V CA 0.350 62.324 62.300 -0.543 0.000 1.074 462 V CB 0.871 32.451 31.823 -0.404 0.000 0.958 462 V HN 0.452 nan 8.190 nan 0.000 0.481 463 V N 2.134 121.965 119.914 -0.138 0.000 2.825 463 V HA 0.580 4.700 4.120 0.000 0.000 0.246 463 V C 0.844 176.916 176.094 -0.037 0.000 1.068 463 V CA 1.075 63.323 62.300 -0.086 0.000 1.088 463 V CB -0.026 31.742 31.823 -0.092 0.000 0.733 463 V HN 0.988 nan 8.190 nan 0.000 0.468 464 G N -0.405 108.396 108.800 0.003 0.000 2.717 464 G HA2 0.667 4.627 3.960 0.000 0.000 0.300 464 G HA3 0.667 4.627 3.960 0.000 0.000 0.300 464 G C -0.982 174.053 174.900 0.226 0.000 1.424 464 G CA -0.091 45.029 45.100 0.033 0.000 1.033 464 G HN 0.770 nan 8.290 nan 0.000 0.577 465 A N 1.516 124.532 122.820 0.327 0.000 2.310 465 A HA 0.865 5.185 4.320 0.000 0.000 0.299 465 A C 0.065 177.832 177.584 0.305 0.000 1.147 465 A CA -0.478 51.753 52.037 0.324 0.000 0.818 465 A CB 1.385 20.500 19.000 0.191 0.000 1.096 465 A HN 0.738 nan 8.150 nan 0.000 0.495 466 E N 1.602 121.989 120.200 0.311 0.000 2.369 466 E HA 0.506 4.856 4.350 0.000 0.000 0.270 466 E C -1.732 174.964 176.600 0.159 0.000 0.909 466 E CA -0.812 55.731 56.400 0.238 0.000 0.775 466 E CB 1.630 31.517 29.700 0.312 0.000 1.270 466 E HN 0.550 nan 8.360 nan 0.000 0.445 467 L N 3.721 125.016 121.223 0.120 0.000 2.305 467 L HA 0.245 4.585 4.340 0.000 0.000 0.281 467 L C -0.538 176.410 176.870 0.131 0.000 1.085 467 L CA -0.320 54.579 54.840 0.098 0.000 0.813 467 L CB 0.838 42.947 42.059 0.083 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.276 129.568 121.223 0.116 0.000 2.640 468 L HA 0.127 4.467 4.340 0.000 0.000 0.280 468 L C -1.735 175.219 176.870 0.140 0.000 1.229 468 L CA -0.334 54.584 54.840 0.130 0.000 0.919 468 L CB 0.008 42.130 42.059 0.105 0.000 1.168 468 L HN 0.567 nan 8.230 nan 0.000 0.496 469 P HA 0.003 nan 4.420 nan 0.000 0.271 469 P C -1.159 176.182 177.300 0.067 0.000 1.601 469 P CA 0.357 63.514 63.100 0.094 0.000 0.856 469 P CB -0.220 31.549 31.700 0.114 0.000 1.820 470 V N 0.259 120.255 119.914 0.135 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.328 176.589 176.094 0.278 0.000 1.025 470 V CA -0.625 61.753 62.300 0.130 0.000 0.859 470 V CB 1.421 33.299 31.823 0.091 0.000 0.988 470 V HN 0.305 nan 8.190 nan 0.000 0.431 471 H N 1.576 120.647 119.070 0.002 0.000 2.858 471 H HA 0.658 5.214 4.556 0.000 0.000 0.318 471 H C -0.262 175.038 175.328 -0.046 0.000 1.419 471 H CA -0.823 55.215 56.048 -0.016 0.000 1.373 471 H CB 2.262 32.017 29.762 -0.011 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.397 117.116 115.700 0.031 0.000 2.530 472 S HA 0.256 4.726 4.470 0.000 0.000 0.322 472 S C -0.500 174.038 174.600 -0.103 0.000 1.085 472 S CA -1.010 57.148 58.200 -0.070 0.000 1.096 472 S CB 1.674 64.814 63.200 -0.099 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.556 122.831 120.400 -0.208 0.000 2.299 473 K HA 0.274 4.594 4.320 0.000 0.000 0.268 473 K C -0.165 176.095 176.600 -0.566 0.000 1.075 473 K CA -0.154 55.966 56.287 -0.278 0.000 0.936 473 K CB 1.180 33.555 32.500 -0.209 0.000 1.228 473 K HN 0.758 nan 8.250 nan 0.000 0.454 474 S N 4.638 120.190 115.700 -0.246 0.000 2.516 474 S HA 0.261 4.731 4.470 0.000 0.000 0.282 474 S C 0.000 174.640 174.600 0.066 0.000 1.286 474 S CA -0.143 57.960 58.200 -0.160 0.000 1.066 474 S CB -0.093 63.089 63.200 -0.030 0.000 0.884 474 S HN 0.299 nan 8.310 nan 0.000 0.491 475 F N 3.175 123.147 119.950 0.038 0.000 2.747 475 F HA 0.610 5.137 4.527 0.000 0.000 0.376 475 F C -0.355 175.539 175.800 0.156 0.000 1.256 475 F CA -1.542 56.497 58.000 0.064 0.000 1.121 475 F CB 0.185 39.203 39.000 0.030 0.000 1.654 475 F HN 0.598 nan 8.300 nan 0.000 0.491 476 Y N 1.627 122.053 120.300 0.210 0.000 2.252 476 Y HA 0.211 4.761 4.550 0.000 0.000 0.321 476 Y C -1.225 174.706 175.900 0.051 0.000 1.208 476 Y CA -1.336 56.816 58.100 0.087 0.000 1.258 476 Y CB 0.400 38.890 38.460 0.050 0.000 1.235 476 Y HN 0.484 nan 8.280 nan 0.000 0.408 477 N N 3.363 121.936 118.700 -0.211 0.000 2.706 477 N HA 0.158 4.898 4.740 0.000 0.000 0.240 477 N C -0.228 175.104 175.510 -0.298 0.000 1.039 477 N CA -0.430 52.517 53.050 -0.172 0.000 0.888 477 N CB 1.385 39.837 38.487 -0.058 0.000 1.128 477 N HN 0.761 nan 8.380 nan 0.000 0.512 478 D N 1.144 121.348 120.400 -0.326 0.000 2.350 478 D HA -0.096 4.544 4.640 0.000 0.000 0.216 478 D C 1.201 177.435 176.300 -0.111 0.000 0.968 478 D CA 0.972 54.816 54.000 -0.261 0.000 0.894 478 D CB 0.482 41.206 40.800 -0.126 0.000 0.909 478 D HN 0.394 nan 8.370 nan 0.000 0.520 479 Q N 0.271 120.039 119.800 -0.053 0.000 2.297 479 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 479 Q C 0.883 176.923 176.000 0.067 0.000 0.962 479 Q CA 0.525 56.355 55.803 0.044 0.000 0.879 479 Q CB -0.484 28.288 28.738 0.058 0.000 0.947 479 Q HN 0.320 nan 8.270 nan 0.000 0.462 480 A N 0.674 123.487 122.820 -0.011 0.000 2.632 480 A HA 0.088 4.408 4.320 0.000 0.000 0.229 480 A C 1.441 179.044 177.584 0.031 0.000 1.047 480 A CA 0.724 52.753 52.037 -0.014 0.000 0.754 480 A CB 0.169 19.127 19.000 -0.071 0.000 0.969 480 A HN 0.210 nan 8.150 nan 0.000 0.509 481 V N -0.125 119.806 119.914 0.028 0.000 0.404 481 V HA -0.380 3.740 4.120 0.000 0.000 0.091 481 V C 1.465 177.620 176.094 0.101 0.000 2.708 481 V CA 2.890 65.219 62.300 0.048 0.000 3.794 481 V CB -2.356 29.494 31.823 0.044 0.000 1.058 481 V HN 1.190 nan 8.190 nan 0.000 1.110 482 Y N 0.122 120.419 120.300 -0.004 0.000 2.448 482 Y HA 0.138 4.688 4.550 0.000 0.000 0.289 482 Y C 2.425 178.339 175.900 0.024 0.000 1.114 482 Y CA 2.016 60.124 58.100 0.013 0.000 1.235 482 Y CB 0.358 38.821 38.460 0.003 0.000 1.045 482 Y HN 0.288 nan 8.280 nan 0.000 0.554 483 S N -0.519 115.228 115.700 0.078 0.000 2.446 483 S HA -0.135 4.335 4.470 0.000 0.000 0.225 483 S C 1.981 176.571 174.600 -0.018 0.000 1.016 483 S CA 0.866 59.077 58.200 0.019 0.000 0.943 483 S CB -0.233 62.992 63.200 0.042 0.000 0.786 483 S HN 0.670 nan 8.310 nan 0.000 0.508 484 Q N 0.202 119.994 119.800 -0.013 0.000 2.084 484 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 484 Q C 1.978 177.956 176.000 -0.037 0.000 0.978 484 Q CA 1.353 57.142 55.803 -0.023 0.000 0.844 484 Q CB -0.232 28.501 28.738 -0.009 0.000 0.898 484 Q HN 0.493 nan 8.270 nan 0.000 0.426 485 L N 0.421 121.619 121.223 -0.041 0.000 2.456 485 L HA -0.017 4.323 4.340 0.000 0.000 0.224 485 L C 1.532 178.455 176.870 0.088 0.000 1.148 485 L CA 1.230 56.064 54.840 -0.009 0.000 0.825 485 L CB 0.076 42.095 42.059 -0.066 0.000 0.937 485 L HN 0.290 nan 8.230 nan 0.000 0.450 486 I N -2.194 118.390 120.570 0.024 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.282 178.466 176.117 0.112 0.000 1.226 486 I CA 0.028 61.409 61.300 0.136 0.000 1.394 486 I CB -0.111 37.882 38.000 -0.013 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.450 121.948 120.500 -0.003 0.000 2.189 487 R HA -0.126 4.214 4.340 0.000 0.000 0.223 487 R C 1.897 178.099 176.300 -0.164 0.000 1.092 487 R CA 1.189 57.261 56.100 -0.046 0.000 0.989 487 R CB 0.046 30.323 30.300 -0.039 0.000 0.876 487 R HN 0.427 nan 8.270 nan 0.000 0.457 488 Q N -1.105 118.508 119.800 -0.312 0.000 2.436 488 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 488 Q C 0.746 176.285 176.000 -0.768 0.000 0.965 488 Q CA 0.948 56.321 55.803 -0.716 0.000 0.910 488 Q CB 0.243 28.527 28.738 -0.756 0.000 0.980 488 Q HN 0.400 nan 8.270 nan 0.000 0.491 489 F N -1.276 118.608 119.950 -0.109 0.000 2.680 489 F HA 0.007 4.534 4.527 0.000 0.000 0.290 489 F C 2.552 178.323 175.800 -0.048 0.000 1.114 489 F CA 0.718 58.690 58.000 -0.047 0.000 1.333 489 F CB 0.031 39.015 39.000 -0.026 0.000 1.091 489 F HN 0.051 nan 8.300 nan 0.000 0.606 490 T N -1.432 113.175 114.554 0.089 0.000 2.737 490 T HA -0.082 4.268 4.350 0.000 0.000 0.265 490 T C 1.239 175.940 174.700 0.001 0.000 1.038 490 T CA 0.814 62.940 62.100 0.044 0.000 1.144 490 T CB -0.887 67.996 68.868 0.025 0.000 0.866 490 T HN 0.154 nan 8.240 nan 0.000 0.434 491 S N 0.887 116.554 115.700 -0.055 0.000 2.601 491 S HA 0.469 4.939 4.470 0.000 0.000 0.271 491 S C 0.949 175.502 174.600 -0.078 0.000 1.305 491 S CA -0.947 57.206 58.200 -0.078 0.000 1.022 491 S CB 0.887 64.012 63.200 -0.124 0.000 0.940 491 S HN 0.345 nan 8.310 nan 0.000 0.525 492 L N 0.917 122.111 121.223 -0.048 0.000 2.446 492 L HA 0.173 4.513 4.340 0.000 0.000 0.219 492 L C 0.357 177.227 176.870 0.000 0.000 1.116 492 L CA 0.427 55.260 54.840 -0.012 0.000 0.844 492 L CB -0.284 41.774 42.059 -0.002 0.000 0.970 492 L HN 0.711 nan 8.230 nan 0.000 0.457 493 T N -1.899 112.631 114.554 -0.040 0.000 2.928 493 T HA 0.297 4.647 4.350 0.000 0.000 0.296 493 T C -0.826 173.845 174.700 -0.048 0.000 1.000 493 T CA -0.585 61.516 62.100 0.001 0.000 0.989 493 T CB 1.295 70.138 68.868 -0.043 0.000 1.005 493 T HN -0.062 nan 8.240 nan 0.000 0.442 494 H N 2.230 121.210 119.070 -0.151 0.000 3.224 494 H HA 0.244 4.800 4.556 0.000 0.000 0.265 494 H C 1.288 176.494 175.328 -0.203 0.000 1.461 494 H CA -0.493 55.456 56.048 -0.165 0.000 1.509 494 H CB -0.388 29.286 29.762 -0.147 0.000 1.686 494 H HN 0.307 nan 8.280 nan 0.000 0.514 495 V N 1.972 121.748 119.914 -0.230 0.000 2.273 495 V HA -0.187 3.933 4.120 0.000 0.000 0.242 495 V C 1.759 177.678 176.094 -0.292 0.000 1.035 495 V CA 1.499 63.590 62.300 -0.348 0.000 1.013 495 V CB -0.566 30.890 31.823 -0.611 0.000 0.652 495 V HN 0.612 nan 8.190 nan 0.000 0.452 496 F N 0.651 120.558 119.950 -0.072 0.000 2.113 496 F HA -0.082 4.445 4.527 0.000 0.000 0.297 496 F C 1.656 177.403 175.800 -0.087 0.000 1.103 496 F CA 1.497 59.454 58.000 -0.072 0.000 1.248 496 F CB -0.301 38.663 39.000 -0.061 0.000 0.999 496 F HN 0.208 nan 8.300 nan 0.000 0.475 497 N N 0.669 119.435 118.700 0.110 0.000 3.245 497 N HA 0.087 4.827 4.740 0.000 0.000 0.296 497 N C 0.782 176.261 175.510 -0.052 0.000 1.254 497 N CA -0.046 53.036 53.050 0.055 0.000 1.190 497 N CB -0.051 38.501 38.487 0.108 0.000 1.460 497 N HN 0.054 nan 8.380 nan 0.000 0.538 498 R N 0.302 120.633 120.500 -0.283 0.000 2.236 498 R HA 0.091 4.431 4.340 0.000 0.000 0.208 498 R C -0.258 175.726 176.300 -0.527 0.000 1.036 498 R CA 0.773 56.568 56.100 -0.507 0.000 1.001 498 R CB 0.181 30.000 30.300 -0.802 0.000 0.896 498 R HN 0.379 nan 8.270 nan 0.000 0.464 499 F N 0.957 120.935 119.950 0.046 0.000 2.449 499 F HA 0.308 4.835 4.527 0.000 0.000 0.344 499 F C -1.682 174.147 175.800 0.048 0.000 1.180 499 F CA -2.096 55.928 58.000 0.040 0.000 1.209 499 F CB 1.637 40.660 39.000 0.038 0.000 1.440 499 F HN -0.161 nan 8.300 nan 0.000 0.526 500 P HA 0.035 nan 4.420 nan 0.000 0.245 500 P C 0.515 177.889 177.300 0.123 0.000 1.212 500 P CA 0.748 63.916 63.100 0.114 0.000 0.774 500 P CB 0.551 32.283 31.700 0.052 0.000 0.999 501 E N -0.165 120.127 120.200 0.153 0.000 2.110 501 E HA 0.036 4.386 4.350 0.000 0.000 0.193 501 E C 0.987 177.688 176.600 0.168 0.000 0.950 501 E CA 0.223 56.707 56.400 0.141 0.000 0.840 501 E CB -0.649 29.128 29.700 0.128 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.727 120.536 118.700 0.181 0.000 2.454 502 N HA -0.079 4.661 4.740 0.000 0.000 0.260 502 N C 0.063 175.656 175.510 0.140 0.000 1.218 502 N CA 0.328 53.481 53.050 0.172 0.000 0.904 502 N CB 0.663 39.202 38.487 0.087 0.000 1.065 502 N HN 0.065 nan 8.380 nan 0.000 0.462 503 Q N 3.174 123.053 119.800 0.131 0.000 2.373 503 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 503 Q C 0.381 176.448 176.000 0.111 0.000 0.942 503 Q CA 0.391 56.307 55.803 0.188 0.000 0.953 503 Q CB 0.333 29.256 28.738 0.309 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.955 118.555 120.570 -0.101 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.192 177.202 176.117 -0.178 0.000 1.224 504 I CA 0.349 61.468 61.300 -0.301 0.000 1.318 504 I CB 0.455 37.980 38.000 -0.792 0.000 1.388 504 I HN -0.033 nan 8.210 nan 0.000 0.461 505 L N 1.090 122.268 121.223 -0.075 0.000 2.653 505 L HA 0.423 4.763 4.340 0.000 0.000 0.232 505 L C 1.195 178.208 176.870 0.239 0.000 1.169 505 L CA -0.286 54.595 54.840 0.067 0.000 0.951 505 L CB -0.516 41.527 42.059 -0.027 0.000 1.181 505 L HN 0.179 nan 8.230 nan 0.000 0.460 506 A N 0.471 123.387 122.820 0.160 0.000 2.372 506 A HA 0.331 4.651 4.320 0.000 0.000 0.271 506 A C 0.468 178.129 177.584 0.128 0.000 1.470 506 A CA -0.291 51.846 52.037 0.166 0.000 0.827 506 A CB 0.211 19.291 19.000 0.134 0.000 1.405 506 A HN 0.307 nan 8.150 nan 0.000 0.536 507 R N -0.027 120.530 120.500 0.095 0.000 2.254 507 R HA 0.375 4.715 4.340 0.000 0.000 0.318 507 R C -2.674 173.644 176.300 0.029 0.000 1.031 507 R CA -1.658 54.478 56.100 0.060 0.000 0.905 507 R CB 0.370 30.703 30.300 0.055 0.000 1.050 507 R HN 0.339 nan 8.270 nan 0.000 0.456 508 P HA 0.057 nan 4.420 nan 0.000 0.262 508 P C -2.457 174.819 177.300 -0.040 0.000 1.199 508 P CA -0.790 62.300 63.100 -0.017 0.000 0.763 508 P CB 0.310 31.989 31.700 -0.036 0.000 0.790 509 P HA -0.007 nan 4.420 nan 0.000 0.260 509 P C -0.279 176.987 177.300 -0.056 0.000 1.185 509 P CA 0.400 63.477 63.100 -0.038 0.000 0.763 509 P CB 0.252 31.929 31.700 -0.037 0.000 0.776 510 A N 7.031 129.819 122.820 -0.054 0.000 2.505 510 A HA 0.223 4.543 4.320 0.000 0.000 0.271 510 A C -1.691 175.848 177.584 -0.074 0.000 1.112 510 A CA -0.825 51.172 52.037 -0.067 0.000 0.781 510 A CB -0.941 18.027 19.000 -0.054 0.000 1.059 510 A HN 0.388 nan 8.150 nan 0.000 0.508 511 P HA 0.178 nan 4.420 nan 0.000 0.274 511 P C 0.271 177.508 177.300 -0.106 0.000 1.231 511 P CA -0.042 62.998 63.100 -0.100 0.000 0.790 511 P CB 0.621 32.260 31.700 -0.102 0.000 0.951 512 T N -1.430 113.047 114.554 -0.128 0.000 2.899 512 T HA 0.361 4.711 4.350 0.000 0.000 0.295 512 T C 0.511 175.150 174.700 -0.101 0.000 1.033 512 T CA -0.481 61.528 62.100 -0.153 0.000 1.084 512 T CB -0.405 68.346 68.868 -0.196 0.000 0.979 512 T HN 0.302 nan 8.240 nan 0.000 0.532 513 I N 0.147 120.664 120.570 -0.089 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.483 176.594 176.117 -0.011 0.000 1.842 513 I CA 0.586 61.894 61.300 0.014 0.000 2.048 513 I CB -2.003 36.029 38.000 0.053 0.000 3.719 513 I HN 0.904 nan 8.210 nan 0.000 0.172 514 T N 5.495 120.064 114.554 0.026 0.000 2.780 514 T HA 0.464 4.814 4.350 0.000 0.000 0.294 514 T C 0.523 175.121 174.700 -0.170 0.000 0.949 514 T CA -0.319 61.770 62.100 -0.018 0.000 1.074 514 T CB 0.742 69.650 68.868 0.067 0.000 0.910 514 T HN 0.513 nan 8.240 nan 0.000 0.501 515 T N 3.701 118.129 114.554 -0.210 0.000 2.767 515 T HA 0.557 4.907 4.350 0.000 0.000 0.288 515 T C -0.243 174.282 174.700 -0.292 0.000 0.963 515 T CA -0.507 61.397 62.100 -0.327 0.000 1.019 515 T CB 0.818 69.562 68.868 -0.207 0.000 0.923 515 T HN 0.325 nan 8.240 nan 0.000 0.468 516 V N 3.034 122.699 119.914 -0.415 0.000 2.709 516 V HA 0.483 4.603 4.120 0.000 0.000 0.308 516 V C 0.302 176.285 176.094 -0.186 0.000 1.062 516 V CA -1.222 60.944 62.300 -0.222 0.000 0.901 516 V CB 2.276 34.024 31.823 -0.126 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.511 118.156 115.700 -0.090 0.000 2.568 517 S HA 0.433 4.903 4.470 0.000 0.000 0.282 517 S C -0.308 174.244 174.600 -0.080 0.000 1.338 517 S CA -0.295 57.876 58.200 -0.050 0.000 1.045 517 S CB 1.007 64.225 63.200 0.030 0.000 0.873 517 S HN 0.896 nan 8.310 nan 0.000 0.516 518 E N 1.382 121.566 120.200 -0.027 0.000 2.317 518 E HA 0.158 4.508 4.350 0.000 0.000 0.270 518 E C -1.339 175.257 176.600 -0.008 0.000 0.899 518 E CA -0.624 55.761 56.400 -0.026 0.000 0.814 518 E CB 0.641 30.342 29.700 0.001 0.000 1.296 518 E HN 0.710 nan 8.360 nan 0.000 0.404 519 N N 3.403 122.102 118.700 -0.001 0.000 2.406 519 N HA 0.038 4.778 4.740 0.000 0.000 0.274 519 N C -0.651 174.886 175.510 0.046 0.000 1.249 519 N CA 0.150 53.221 53.050 0.035 0.000 0.951 519 N CB 1.434 39.952 38.487 0.051 0.000 1.241 519 N HN 0.205 nan 8.380 nan 0.000 0.485 520 V N 5.227 125.107 119.914 -0.057 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.057 173.986 176.094 -0.086 0.000 1.021 520 V CA -2.172 60.052 62.300 -0.127 0.000 0.847 520 V CB 1.475 33.122 31.823 -0.293 0.000 0.990 520 V HN 0.459 nan 8.190 nan 0.000 0.444 521 P HA 0.164 nan 4.420 nan 0.000 0.259 521 P C -0.096 177.167 177.300 -0.061 0.000 1.211 521 P CA 0.234 63.265 63.100 -0.116 0.000 0.810 521 P CB 0.688 32.152 31.700 -0.394 0.000 0.815 522 A N 4.663 127.484 122.820 0.002 0.000 2.327 522 A HA 0.489 4.809 4.320 0.000 0.000 0.255 522 A C 0.247 177.829 177.584 -0.003 0.000 1.099 522 A CA -0.361 51.674 52.037 -0.002 0.000 0.801 522 A CB 0.203 19.223 19.000 0.033 0.000 1.062 522 A HN 0.608 nan 8.150 nan 0.000 0.496 523 L N 1.133 122.342 121.223 -0.023 0.000 2.448 523 L HA 0.193 4.533 4.340 0.000 0.000 0.257 523 L C 0.356 177.179 176.870 -0.078 0.000 1.504 523 L CA -0.291 54.524 54.840 -0.042 0.000 0.852 523 L CB 0.952 42.991 42.059 -0.033 0.000 1.051 523 L HN 0.862 nan 8.230 nan 0.000 0.518 524 T N -0.670 113.803 114.554 -0.134 0.000 2.667 524 T HA 0.097 4.447 4.350 0.000 0.000 0.305 524 T C -0.417 174.129 174.700 -0.256 0.000 1.022 524 T CA 0.407 62.370 62.100 -0.228 0.000 0.995 524 T CB 0.884 69.515 68.868 -0.396 0.000 1.026 524 T HN 0.493 nan 8.240 nan 0.000 0.527 525 D N 0.598 120.827 120.400 -0.285 0.000 2.375 525 D HA 0.238 4.878 4.640 0.000 0.000 0.259 525 D C -0.825 175.363 176.300 -0.186 0.000 1.235 525 D CA -0.479 53.410 54.000 -0.185 0.000 0.924 525 D CB 0.110 40.855 40.800 -0.092 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.251 120.276 119.070 -0.075 0.000 2.562 526 H HA 0.446 5.002 4.556 0.000 0.000 0.352 526 H C 1.030 176.337 175.328 -0.034 0.000 1.125 526 H CA -0.125 55.884 56.048 -0.065 0.000 1.379 526 H CB 1.344 31.037 29.762 -0.116 0.000 1.464 526 H HN 0.446 nan 8.280 nan 0.000 0.563 527 G N 0.711 109.588 108.800 0.129 0.000 2.616 527 G HA2 0.172 4.132 3.960 0.000 0.000 0.268 527 G HA3 0.172 4.132 3.960 0.000 0.000 0.268 527 G C -0.183 174.754 174.900 0.061 0.000 1.213 527 G CA -0.558 44.587 45.100 0.075 0.000 0.926 527 G HN 0.656 nan 8.290 nan 0.000 0.523 528 T N -1.206 113.377 114.554 0.049 0.000 2.908 528 T HA 0.353 4.703 4.350 0.000 0.000 0.301 528 T C -0.024 174.705 174.700 0.049 0.000 1.019 528 T CA 0.062 62.190 62.100 0.046 0.000 1.152 528 T CB 0.247 69.142 68.868 0.044 0.000 0.966 528 T HN 0.312 nan 8.240 nan 0.000 0.540 529 L N 4.340 125.590 121.223 0.044 0.000 2.438 529 L HA 0.440 4.780 4.340 0.000 0.000 0.270 529 L C -2.491 174.417 176.870 0.063 0.000 0.972 529 L CA -2.630 52.236 54.840 0.043 0.000 0.831 529 L CB 2.410 44.475 42.059 0.010 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.145 nan 4.420 nan 0.000 0.268 530 P C -0.830 176.530 177.300 0.099 0.000 1.208 530 P CA 0.166 63.346 63.100 0.133 0.000 0.777 530 P CB 0.600 32.381 31.700 0.135 0.000 0.875 531 L N 1.337 122.640 121.223 0.133 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.160 178.078 176.870 0.080 0.000 1.013 531 L CA -1.200 53.687 54.840 0.077 0.000 0.820 531 L CB 1.213 43.306 42.059 0.056 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.177 120.694 120.500 0.028 0.000 2.652 532 R HA 0.138 4.478 4.340 0.000 0.000 0.272 532 R C 0.504 176.834 176.300 0.049 0.000 1.162 532 R CA -0.538 55.579 56.100 0.027 0.000 1.199 532 R CB 0.335 30.631 30.300 -0.006 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.330 118.398 118.700 0.046 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.522 175.004 175.510 0.027 0.000 1.078 533 N CA 0.561 53.648 53.050 0.062 0.000 0.902 533 N CB 0.358 38.878 38.487 0.056 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.201 115.496 115.700 -0.004 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.378 174.197 174.600 -0.043 0.000 0.996 534 S CA -0.817 57.368 58.200 -0.026 0.000 1.094 534 S CB -0.077 63.117 63.200 -0.009 0.000 1.209 534 S HN 0.036 nan 8.310 nan 0.000 0.420 535 I N 2.947 123.472 120.570 -0.074 0.000 2.683 535 I HA 0.249 4.419 4.170 0.000 0.000 0.286 535 I C 1.475 177.558 176.117 -0.057 0.000 1.175 535 I CA 0.333 61.586 61.300 -0.080 0.000 1.429 535 I CB 0.247 38.175 38.000 -0.120 0.000 1.371 535 I HN 0.848 nan 8.210 nan 0.000 0.569 536 G N 3.847 112.617 108.800 -0.051 0.000 2.634 536 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 536 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 536 G C 0.974 175.856 174.900 -0.030 0.000 1.205 536 G CA -0.022 45.056 45.100 -0.037 0.000 0.884 536 G HN 0.858 nan 8.290 nan 0.000 0.549 537 G N -1.288 107.503 108.800 -0.015 0.000 2.396 537 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 537 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 537 G C 0.704 175.599 174.900 -0.008 0.000 1.166 537 G CA 1.220 46.319 45.100 -0.002 0.000 0.793 537 G HN 1.282 nan 8.290 nan 0.000 0.533 538 V N -0.760 119.145 119.914 -0.015 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.405 175.662 176.094 -0.044 0.000 1.036 538 V CA -1.378 60.911 62.300 -0.017 0.000 0.821 538 V CB 0.849 32.667 31.823 -0.007 0.000 1.052 538 V HN 0.083 nan 8.190 nan 0.000 0.462 539 Q N 3.030 122.796 119.800 -0.057 0.000 2.500 539 Q HA 0.411 4.751 4.340 0.000 0.000 0.215 539 Q C -0.184 175.729 176.000 -0.145 0.000 1.062 539 Q CA -0.134 55.610 55.803 -0.098 0.000 0.996 539 Q CB 1.303 29.985 28.738 -0.094 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.692 121.069 120.500 -0.205 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.450 174.642 176.300 -0.346 0.000 1.243 540 R CA -0.264 55.669 56.100 -0.277 0.000 1.023 540 R CB 0.667 30.804 30.300 -0.273 0.000 1.157 540 R HN 0.300 nan 8.270 nan 0.000 0.530 541 V N 4.198 123.818 119.914 -0.489 0.000 2.389 541 V HA 0.241 4.361 4.120 0.000 0.000 0.264 541 V C 0.282 176.107 176.094 -0.448 0.000 1.049 541 V CA 0.042 62.065 62.300 -0.461 0.000 0.932 541 V CB 1.202 32.666 31.823 -0.598 0.000 1.011 541 V HN 0.645 nan 8.190 nan 0.000 0.475 542 T N 6.278 120.669 114.554 -0.272 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.198 174.329 174.700 -0.289 0.000 1.019 542 T CA -0.334 61.652 62.100 -0.191 0.000 1.010 542 T CB 1.706 70.557 68.868 -0.028 0.000 1.022 542 T HN 0.432 nan 8.240 nan 0.000 0.466 543 I N 2.659 123.060 120.570 -0.283 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.262 176.280 176.117 -0.166 0.000 1.129 543 I CA -0.606 60.423 61.300 -0.451 0.000 1.094 543 I CB 1.142 38.794 38.000 -0.580 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.388 116.917 114.554 -0.042 0.000 2.813 544 T HA 0.152 4.502 4.350 0.000 0.000 0.297 544 T C -0.107 174.674 174.700 0.136 0.000 1.036 544 T CA -0.032 62.123 62.100 0.092 0.000 1.044 544 T CB 1.714 70.681 68.868 0.165 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.206 119.302 120.400 0.180 0.000 2.595 545 D HA 0.640 5.280 4.640 0.000 0.000 0.268 545 D C 1.244 177.667 176.300 0.206 0.000 1.181 545 D CA -0.242 53.860 54.000 0.170 0.000 1.085 545 D CB 0.665 41.590 40.800 0.207 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.249 122.647 122.820 0.127 0.000 1.897 546 A HA -0.049 4.271 4.320 0.000 0.000 0.215 546 A C 1.845 179.534 177.584 0.174 0.000 1.181 546 A CA 1.109 53.238 52.037 0.152 0.000 0.620 546 A CB -0.307 18.738 19.000 0.075 0.000 0.821 546 A HN 0.447 nan 8.150 nan 0.000 0.443 547 R N -0.930 119.641 120.500 0.118 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.499 175.872 176.300 0.119 0.000 0.940 547 R CA -0.195 55.974 56.100 0.115 0.000 1.086 547 R CB 0.142 30.498 30.300 0.093 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.912 121.498 120.500 0.143 0.000 2.983 548 R HA -0.162 4.178 4.340 0.000 0.000 0.272 548 R C -0.809 175.547 176.300 0.093 0.000 0.926 548 R CA 0.855 57.024 56.100 0.116 0.000 0.667 548 R CB -1.748 28.597 30.300 0.074 0.000 1.540 548 R HN 0.615 nan 8.270 nan 0.000 0.467 549 R N -2.688 117.885 120.500 0.121 0.000 2.741 549 R HA 0.362 4.702 4.340 0.000 0.000 0.276 549 R C -0.696 175.687 176.300 0.139 0.000 1.028 549 R CA -0.620 55.553 56.100 0.121 0.000 0.865 549 R CB 0.380 30.774 30.300 0.157 0.000 1.268 549 R HN 0.146 nan 8.270 nan 0.000 0.475 550 T N -1.571 113.033 114.554 0.083 0.000 2.930 550 T HA 0.177 4.527 4.350 0.000 0.000 0.306 550 T C 0.189 174.837 174.700 -0.085 0.000 1.045 550 T CA -0.527 61.576 62.100 0.005 0.000 1.134 550 T CB 0.787 69.628 68.868 -0.045 0.000 0.961 550 T HN 0.615 nan 8.240 nan 0.000 0.545 551 C N 6.196 125.411 119.300 -0.142 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.808 172.947 174.990 -0.390 0.000 1.065 551 C CA -2.045 56.788 59.018 -0.309 0.000 1.558 551 C CB -0.832 26.914 27.740 0.009 0.000 1.787 551 C HN 0.756 nan 8.230 nan 0.000 0.426 552 P HA -0.034 nan 4.420 nan 0.000 0.278 552 P C -0.467 176.326 177.300 -0.846 0.000 1.366 552 P CA 1.156 63.838 63.100 -0.697 0.000 0.750 552 P CB -0.523 30.684 31.700 -0.822 0.000 1.271 553 Y N -2.297 117.901 120.300 -0.170 0.000 2.698 553 Y HA 0.199 4.749 4.550 0.000 0.000 0.261 553 Y C 0.381 176.274 175.900 -0.011 0.000 1.104 553 Y CA -0.658 57.396 58.100 -0.077 0.000 1.145 553 Y CB 0.751 39.170 38.460 -0.068 0.000 1.191 553 Y HN -0.315 nan 8.280 nan 0.000 0.564 554 V N 1.087 121.050 119.914 0.082 0.000 2.383 554 V HA 0.034 4.154 4.120 0.000 0.000 0.275 554 V C 0.168 176.382 176.094 0.201 0.000 1.036 554 V CA -0.165 62.215 62.300 0.133 0.000 0.889 554 V CB 0.851 32.742 31.823 0.114 0.000 0.985 554 V HN 0.366 nan 8.190 nan 0.000 0.459 555 Y N 3.911 124.230 120.300 0.031 0.000 2.479 555 Y HA 0.354 4.904 4.550 0.000 0.000 0.283 555 Y C 1.055 177.054 175.900 0.165 0.000 1.109 555 Y CA 0.469 58.592 58.100 0.040 0.000 1.239 555 Y CB 0.680 39.053 38.460 -0.145 0.000 1.108 555 Y HN 0.515 nan 8.280 nan 0.000 0.548 556 K N 0.319 120.864 120.400 0.242 0.000 2.513 556 K HA 0.686 5.006 4.320 0.000 0.000 0.251 556 K C -1.779 174.934 176.600 0.188 0.000 0.939 556 K CA -0.388 56.005 56.287 0.177 0.000 0.793 556 K CB 1.747 34.421 32.500 0.291 0.000 1.241 556 K HN -0.073 nan 8.250 nan 0.000 0.431 557 A N 4.515 127.410 122.820 0.125 0.000 3.005 557 A HA 0.477 4.797 4.320 0.000 0.000 0.308 557 A C -1.654 176.128 177.584 0.329 0.000 1.173 557 A CA -0.610 51.605 52.037 0.297 0.000 0.796 557 A CB -0.389 18.783 19.000 0.287 0.000 1.325 557 A HN 0.577 nan 8.150 nan 0.000 0.467 558 L N -0.891 120.493 121.223 0.268 0.000 2.319 558 L HA 1.110 5.450 4.340 0.000 0.000 0.267 558 L C 0.066 177.033 176.870 0.162 0.000 1.011 558 L CA -0.692 54.274 54.840 0.210 0.000 0.818 558 L CB 1.878 44.013 42.059 0.126 0.000 1.316 558 L HN 0.539 nan 8.230 nan 0.000 0.432 559 G N 1.256 110.135 108.800 0.130 0.000 2.682 559 G HA2 0.729 4.689 3.960 0.000 0.000 0.300 559 G HA3 0.729 4.689 3.960 0.000 0.000 0.300 559 G C -1.406 173.534 174.900 0.067 0.000 1.391 559 G CA -0.678 44.453 45.100 0.052 0.000 0.990 559 G HN 0.669 nan 8.290 nan 0.000 0.501 560 I N 1.328 121.920 120.570 0.036 0.000 2.378 560 I HA 0.436 4.606 4.170 0.000 0.000 0.291 560 I C -0.546 175.543 176.117 -0.046 0.000 0.992 560 I CA -1.053 60.265 61.300 0.030 0.000 1.154 560 I CB 2.156 40.204 38.000 0.080 0.000 1.315 560 I HN 0.050 nan 8.210 nan 0.000 0.448 561 V N 4.601 124.446 119.914 -0.115 0.000 2.487 561 V HA 0.335 4.455 4.120 0.000 0.000 0.298 561 V C -0.111 175.904 176.094 -0.132 0.000 1.028 561 V CA -0.448 61.789 62.300 -0.105 0.000 0.860 561 V CB 1.812 33.573 31.823 -0.103 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.576 122.236 115.700 -0.067 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.373 172.244 174.600 0.029 0.000 1.475 562 S CA -0.939 57.237 58.200 -0.040 0.000 1.148 562 S CB 0.778 63.966 63.200 -0.019 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.179 nan 4.420 nan 0.000 0.269 563 P C -0.444 177.086 177.300 0.382 0.000 1.209 563 P CA -0.201 63.026 63.100 0.212 0.000 0.776 563 P CB 0.603 32.373 31.700 0.117 0.000 0.876 564 R N 0.036 120.741 120.500 0.343 0.000 2.710 564 R HA 0.554 4.894 4.340 0.000 0.000 0.270 564 R C -1.349 174.867 176.300 -0.140 0.000 1.021 564 R CA -1.139 55.023 56.100 0.102 0.000 0.889 564 R CB 0.474 30.794 30.300 0.033 0.000 1.243 564 R HN 0.079 nan 8.270 nan 0.000 0.464 565 V N 3.367 123.053 119.914 -0.380 0.000 2.572 565 V HA 0.086 4.206 4.120 0.000 0.000 0.291 565 V C 1.062 176.973 176.094 -0.305 0.000 1.039 565 V CA -0.009 62.003 62.300 -0.480 0.000 1.055 565 V CB 0.775 32.309 31.823 -0.481 0.000 0.969 565 V HN 0.676 nan 8.190 nan 0.000 0.482 566 L N 3.117 124.110 121.223 -0.383 0.000 2.546 566 L HA 0.322 4.662 4.340 0.000 0.000 0.182 566 L C 0.651 177.393 176.870 -0.213 0.000 1.167 566 L CA 0.487 55.163 54.840 -0.273 0.000 0.845 566 L CB 0.176 42.067 42.059 -0.280 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.935 114.601 115.700 -0.275 0.000 2.537 567 S HA 0.462 4.932 4.470 0.000 0.000 0.270 567 S C -0.540 174.073 174.600 0.023 0.000 1.142 567 S CA -0.862 57.307 58.200 -0.050 0.000 0.870 567 S CB 1.700 64.946 63.200 0.076 0.000 1.112 567 S HN 0.231 nan 8.310 nan 0.000 0.466 568 S N 1.956 117.665 115.700 0.015 0.000 2.624 568 S HA 0.617 5.087 4.470 0.000 0.000 0.263 568 S C 0.158 174.800 174.600 0.070 0.000 1.287 568 S CA -0.868 57.354 58.200 0.035 0.000 0.990 568 S CB 0.401 63.603 63.200 0.004 0.000 0.950 568 S HN 0.831 nan 8.310 nan 0.000 0.561 569 R N 0.000 120.535 120.500 0.058 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.127 56.100 0.045 0.000 0.921 569 R CB 0.000 30.326 30.300 0.044 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535