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 1x9p_1_A DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLKD DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXFATRA DATA SEQUENCE EEKRAEAEXX XXXXXXXXXX XXXXPQKKPV IKPLTEDSKK RSYNLISNDS DATA SEQUENCE TFTQYRSWYL AYNYGDPQTG IRSWTLLCTP DVTCGSEQVY WSLPDMMQDP DATA SEQUENCE VTFRSTSQIS NFPVVGAELL PVHSKSFYND QAVYSQLIRQ FTSLTHVFNR DATA SEQUENCE FPENQILARP PAPTITTVSE NVPALTDHGT LPLRNSIGGV QRVTITDARR DATA SEQUENCE RTCPYVYKAL GIVSPRVLSS R 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.705 174.700 0.008 0.000 1.109 49 T CA 0.000 62.076 62.100 -0.041 0.000 1.349 49 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 50 G N 1.318 110.132 108.800 0.022 0.000 3.181 50 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.292 50 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.292 50 G C 1.335 176.287 174.900 0.086 0.000 0.965 50 G CA 1.952 47.078 45.100 0.043 0.000 0.846 50 G HN 1.212 nan 8.290 nan 0.000 1.096 51 G N -0.634 108.206 108.800 0.065 0.000 2.939 51 G HA2 0.233 4.193 3.960 -0.000 0.000 0.210 51 G HA3 0.233 4.193 3.960 -0.000 0.000 0.210 51 G C 1.603 176.550 174.900 0.078 0.000 1.160 51 G CA 0.843 45.995 45.100 0.087 0.000 0.770 51 G HN 0.636 nan 8.290 nan 0.000 0.543 52 R N 0.775 121.303 120.500 0.046 0.000 2.323 52 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 52 R C 1.571 177.913 176.300 0.070 0.000 0.988 52 R CA 0.296 56.408 56.100 0.020 0.000 1.041 52 R CB -0.011 30.245 30.300 -0.072 0.000 0.926 52 R HN 0.262 nan 8.270 nan 0.000 0.476 53 N N 1.523 120.301 118.700 0.129 0.000 2.131 53 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 53 N C 0.390 176.035 175.510 0.224 0.000 1.055 53 N CA 1.156 54.345 53.050 0.232 0.000 0.853 53 N CB -0.787 37.868 38.487 0.280 0.000 1.035 53 N HN 0.140 nan 8.380 nan 0.000 0.440 54 S N 0.992 116.580 115.700 -0.186 0.000 4.684 54 S HA -0.207 4.263 4.470 -0.000 0.000 0.558 54 S C 0.065 174.533 174.600 -0.220 0.000 0.881 54 S CA 0.113 58.054 58.200 -0.432 0.000 1.166 54 S CB -1.444 61.591 63.200 -0.275 0.000 2.091 54 S HN 0.282 nan 8.310 nan 0.000 0.346 55 I N 4.515 124.903 120.570 -0.303 0.000 2.354 55 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 55 I C 0.710 176.703 176.117 -0.207 0.000 1.007 55 I CA -0.614 60.512 61.300 -0.290 0.000 1.167 55 I CB 1.184 39.008 38.000 -0.292 0.000 1.320 55 I HN 0.645 nan 8.210 nan 0.000 0.458 56 R N 5.043 125.448 120.500 -0.158 0.000 2.732 56 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 56 R C -1.409 174.898 176.300 0.011 0.000 0.976 56 R CA -0.877 55.177 56.100 -0.076 0.000 0.963 56 R CB 2.623 32.871 30.300 -0.086 0.000 1.150 56 R HN 0.422 nan 8.270 nan 0.000 0.478 57 Y N -0.106 120.134 120.300 -0.099 0.000 2.638 57 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 57 Y C -0.318 175.540 175.900 -0.069 0.000 1.084 57 Y CA -0.984 57.063 58.100 -0.088 0.000 1.068 57 Y CB 1.990 40.407 38.460 -0.072 0.000 1.294 57 Y HN 0.687 nan 8.280 nan 0.000 0.480 58 S N 2.409 117.481 115.700 -1.046 0.000 2.544 58 S HA 0.028 4.498 4.470 -0.000 0.000 0.290 58 S C 0.530 174.962 174.600 -0.280 0.000 1.276 58 S CA 0.804 58.628 58.200 -0.626 0.000 1.075 58 S CB -0.197 62.556 63.200 -0.744 0.000 0.849 58 S HN 0.890 nan 8.310 nan 0.000 0.494 59 E N 0.927 121.055 120.200 -0.119 0.000 3.340 59 E HA -0.301 4.049 4.350 -0.000 0.000 0.246 59 E C 0.986 177.624 176.600 0.063 0.000 0.762 59 E CA 1.376 57.768 56.400 -0.013 0.000 0.783 59 E CB -1.035 28.666 29.700 0.003 0.000 1.409 59 E HN 0.718 nan 8.360 nan 0.000 0.449 60 L N -0.391 120.921 121.223 0.148 0.000 2.642 60 L HA 0.023 4.363 4.340 -0.000 0.000 0.236 60 L C 0.489 177.437 176.870 0.130 0.000 1.169 60 L CA 1.473 56.434 54.840 0.201 0.000 0.851 60 L CB -0.378 41.899 42.059 0.364 0.000 0.968 60 L HN 0.319 nan 8.230 nan 0.000 0.453 61 A N -2.602 120.276 122.820 0.096 0.000 2.437 61 A HA -0.002 4.318 4.320 -0.000 0.000 0.686 61 A C -2.427 175.196 177.584 0.064 0.000 0.140 61 A CA -0.460 51.624 52.037 0.078 0.000 0.026 61 A CB -2.008 17.042 19.000 0.083 0.000 3.974 61 A HN 0.154 nan 8.150 nan 0.000 0.548 62 P HA 0.592 nan 4.420 nan 0.000 0.276 62 P C -0.818 176.513 177.300 0.052 0.000 1.235 62 P CA -0.164 62.935 63.100 -0.000 0.000 0.772 62 P CB 0.687 32.451 31.700 0.106 0.000 0.871 63 L N 4.327 125.497 121.223 -0.088 0.000 2.346 63 L HA 0.592 4.931 4.340 -0.000 0.000 0.274 63 L C -1.226 175.580 176.870 -0.107 0.000 1.007 63 L CA -0.401 54.454 54.840 0.026 0.000 0.818 63 L CB 0.872 42.922 42.059 -0.014 0.000 1.284 63 L HN 0.182 nan 8.230 nan 0.000 0.424 64 F N 3.059 123.039 119.950 0.050 0.000 2.482 64 F HA 0.561 5.088 4.527 -0.000 0.000 0.331 64 F C -0.036 175.823 175.800 0.099 0.000 1.115 64 F CA -0.535 57.514 58.000 0.080 0.000 0.955 64 F CB 1.294 40.332 39.000 0.063 0.000 1.136 64 F HN 0.564 nan 8.300 nan 0.000 0.452 65 D N -0.522 120.060 120.400 0.302 0.000 9.601 65 D HA -0.224 4.416 4.640 -0.000 0.000 0.351 65 D C 0.044 176.485 176.300 0.235 0.000 2.917 65 D CA 0.512 54.678 54.000 0.277 0.000 2.218 65 D CB -0.410 40.505 40.800 0.192 0.000 1.166 65 D HN 0.615 nan 8.370 nan 0.000 1.105 66 T N -0.629 114.058 114.554 0.222 0.000 2.870 66 T HA 0.238 4.587 4.350 -0.000 0.000 0.311 66 T C 0.424 175.163 174.700 0.065 0.000 1.052 66 T CA 1.797 63.987 62.100 0.149 0.000 1.131 66 T CB 0.200 69.127 68.868 0.099 0.000 1.082 66 T HN 0.585 nan 8.240 nan 0.000 0.511 67 T N 3.479 118.034 114.554 0.002 0.000 2.589 67 T HA 0.623 4.972 4.350 -0.000 0.000 0.261 67 T C -1.652 172.985 174.700 -0.105 0.000 0.936 67 T CA -0.803 61.273 62.100 -0.041 0.000 1.202 67 T CB 0.945 69.777 68.868 -0.061 0.000 1.576 67 T HN 0.669 nan 8.240 nan 0.000 0.464 68 R N 1.048 121.446 120.500 -0.170 0.000 2.522 68 R HA 0.582 4.921 4.340 -0.000 0.000 0.283 68 R C -1.260 174.764 176.300 -0.460 0.000 1.074 68 R CA -0.735 55.159 56.100 -0.344 0.000 0.925 68 R CB 1.978 32.008 30.300 -0.450 0.000 1.205 68 R HN 0.619 nan 8.270 nan 0.000 0.436 69 V N -0.054 119.589 119.914 -0.452 0.000 2.581 69 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 69 V C -1.063 174.784 176.094 -0.412 0.000 1.041 69 V CA -0.814 61.292 62.300 -0.323 0.000 0.907 69 V CB 1.353 33.066 31.823 -0.184 0.000 0.994 69 V HN 0.596 nan 8.190 nan 0.000 0.442 70 Y N 3.588 123.865 120.300 -0.038 0.000 2.341 70 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 70 Y C -0.021 175.881 175.900 0.003 0.000 0.965 70 Y CA -0.896 57.193 58.100 -0.018 0.000 1.108 70 Y CB 1.973 40.426 38.460 -0.011 0.000 1.180 70 Y HN 0.543 nan 8.280 nan 0.000 0.458 71 L N 5.846 127.170 121.223 0.167 0.000 2.272 71 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 71 L C -0.597 176.403 176.870 0.217 0.000 1.045 71 L CA -0.854 54.072 54.840 0.144 0.000 0.842 71 L CB 0.347 42.456 42.059 0.083 0.000 1.224 71 L HN 0.488 nan 8.230 nan 0.000 0.430 72 V N -0.374 119.677 119.914 0.228 0.000 2.789 72 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 72 V C 0.147 176.391 176.094 0.250 0.000 1.073 72 V CA -0.660 61.762 62.300 0.203 0.000 0.921 72 V CB 2.121 33.997 31.823 0.088 0.000 1.009 72 V HN 0.630 nan 8.190 nan 0.000 0.426 73 D N 3.555 124.010 120.400 0.092 0.000 2.202 73 D HA -0.124 4.516 4.640 -0.000 0.000 0.214 73 D C 1.333 177.604 176.300 -0.049 0.000 0.967 73 D CA 1.576 55.504 54.000 -0.120 0.000 0.871 73 D CB -0.670 39.704 40.800 -0.710 0.000 1.020 73 D HN 0.748 nan 8.370 nan 0.000 0.474 74 N N 1.192 119.843 118.700 -0.083 0.000 2.651 74 N HA -0.195 4.544 4.740 -0.000 0.000 0.193 74 N C 0.331 175.841 175.510 -0.000 0.000 1.149 74 N CA 0.309 53.335 53.050 -0.040 0.000 0.933 74 N CB -0.736 37.706 38.487 -0.074 0.000 0.974 74 N HN 0.234 nan 8.380 nan 0.000 0.448 75 K N 1.090 121.504 120.400 0.023 0.000 2.402 75 K HA 0.038 4.358 4.320 -0.000 0.000 0.285 75 K C 0.829 177.454 176.600 0.042 0.000 1.054 75 K CA 0.096 56.402 56.287 0.033 0.000 1.001 75 K CB 0.477 33.009 32.500 0.053 0.000 0.946 75 K HN 0.279 nan 8.250 nan 0.000 0.473 76 S N 2.072 117.791 115.700 0.031 0.000 2.365 76 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 76 S C 1.974 176.601 174.600 0.045 0.000 1.039 76 S CA 2.042 60.263 58.200 0.035 0.000 1.033 76 S CB -0.887 62.328 63.200 0.025 0.000 0.887 76 S HN 0.860 nan 8.310 nan 0.000 0.447 77 T N 0.595 115.175 114.554 0.043 0.000 2.788 77 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 77 T C 1.378 176.114 174.700 0.061 0.000 1.044 77 T CA 1.510 63.639 62.100 0.048 0.000 1.139 77 T CB -0.753 68.143 68.868 0.046 0.000 0.867 77 T HN 0.279 nan 8.240 nan 0.000 0.454 78 D N 1.467 121.910 120.400 0.071 0.000 2.087 78 D HA -0.067 4.573 4.640 -0.000 0.000 0.192 78 D C 2.448 178.809 176.300 0.101 0.000 0.993 78 D CA 1.207 55.261 54.000 0.090 0.000 0.828 78 D CB -0.907 39.960 40.800 0.111 0.000 0.968 78 D HN 0.306 nan 8.370 nan 0.000 0.448 79 V N 2.105 122.077 119.914 0.098 0.000 2.225 79 V HA -0.375 3.744 4.120 -0.000 0.000 0.252 79 V C 2.637 178.817 176.094 0.143 0.000 1.055 79 V CA 2.722 65.085 62.300 0.105 0.000 1.032 79 V CB -1.268 30.601 31.823 0.077 0.000 0.655 79 V HN 0.286 nan 8.190 nan 0.000 0.458 80 A N 0.362 123.258 122.820 0.126 0.000 1.929 80 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 80 A C 2.427 180.063 177.584 0.088 0.000 1.211 80 A CA 3.645 55.758 52.037 0.127 0.000 0.657 80 A CB -0.912 18.131 19.000 0.071 0.000 0.827 80 A HN 0.857 nan 8.150 nan 0.000 0.462 81 S N -1.737 114.006 115.700 0.072 0.000 2.456 81 S HA 0.262 4.732 4.470 -0.000 0.000 0.224 81 S C 1.666 176.306 174.600 0.067 0.000 1.035 81 S CA 0.880 59.108 58.200 0.047 0.000 0.940 81 S CB -0.253 62.971 63.200 0.040 0.000 0.799 81 S HN 0.433 nan 8.310 nan 0.000 0.508 82 L N 1.126 122.409 121.223 0.099 0.000 2.590 82 L HA 0.290 4.630 4.340 -0.000 0.000 0.181 82 L C 0.304 177.256 176.870 0.136 0.000 1.134 82 L CA 0.244 55.147 54.840 0.105 0.000 0.850 82 L CB -0.508 41.611 42.059 0.101 0.000 1.172 82 L HN 0.239 nan 8.230 nan 0.000 0.498 83 N N -0.205 118.588 118.700 0.156 0.000 2.802 83 N HA -0.043 4.697 4.740 -0.000 0.000 0.288 83 N C 0.643 176.240 175.510 0.145 0.000 1.268 83 N CA -0.220 52.925 53.050 0.158 0.000 1.035 83 N CB -0.482 38.123 38.487 0.196 0.000 1.353 83 N HN 0.250 nan 8.380 nan 0.000 0.522 84 Y N 1.191 121.510 120.300 0.030 0.000 2.114 84 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 84 Y C 1.963 177.862 175.900 -0.002 0.000 1.143 84 Y CA 1.796 59.901 58.100 0.009 0.000 1.135 84 Y CB 0.152 38.618 38.460 0.010 0.000 0.980 84 Y HN 0.276 nan 8.280 nan 0.000 0.499 85 Q N 0.499 120.385 119.800 0.144 0.000 2.482 85 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 85 Q C -0.177 175.821 176.000 -0.005 0.000 0.961 85 Q CA -0.091 55.736 55.803 0.040 0.000 0.945 85 Q CB 0.033 28.834 28.738 0.104 0.000 1.012 85 Q HN 0.475 nan 8.270 nan 0.000 0.515 86 N N 1.020 119.727 118.700 0.012 0.000 2.538 86 N HA 0.150 4.890 4.740 -0.000 0.000 0.292 86 N C -0.636 174.844 175.510 -0.051 0.000 1.262 86 N CA -0.111 52.951 53.050 0.020 0.000 0.976 86 N CB 0.809 39.358 38.487 0.104 0.000 1.161 86 N HN 0.090 nan 8.380 nan 0.000 0.598 87 D N -1.818 118.567 120.400 -0.026 0.000 2.559 87 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 87 D C 0.436 176.716 176.300 -0.034 0.000 1.135 87 D CA -0.351 53.573 54.000 -0.126 0.000 0.955 87 D CB 0.407 41.127 40.800 -0.133 0.000 1.442 87 D HN 0.301 nan 8.370 nan 0.000 0.471 88 H N -0.140 118.858 119.070 -0.119 0.000 2.520 88 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 88 H C 1.360 176.685 175.328 -0.005 0.000 1.096 88 H CA 1.442 57.368 56.048 -0.203 0.000 1.249 88 H CB -0.038 29.598 29.762 -0.210 0.000 1.365 88 H HN 0.362 nan 8.280 nan 0.000 0.556 89 S N -0.160 115.639 115.700 0.164 0.000 2.577 89 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 89 S C 0.160 174.886 174.600 0.211 0.000 0.962 89 S CA -0.116 58.170 58.200 0.143 0.000 0.921 89 S CB -0.230 62.993 63.200 0.039 0.000 0.789 89 S HN 0.540 nan 8.310 nan 0.000 0.497 90 N N 0.700 119.603 118.700 0.338 0.000 3.357 90 N HA 0.228 4.968 4.740 -0.000 0.000 0.206 90 N C -0.920 174.798 175.510 0.347 0.000 1.458 90 N CA -0.599 52.614 53.050 0.272 0.000 0.776 90 N CB -0.152 38.434 38.487 0.165 0.000 1.626 90 N HN 0.251 nan 8.380 nan 0.000 0.644 91 F N 0.150 120.157 119.950 0.094 0.000 2.691 91 F HA 0.780 5.307 4.527 0.000 0.000 0.334 91 F C -1.216 174.635 175.800 0.085 0.000 1.107 91 F CA -1.239 56.813 58.000 0.087 0.000 0.991 91 F CB 1.346 40.405 39.000 0.098 0.000 1.400 91 F HN -0.047 nan 8.300 nan 0.000 0.503 92 L N 0.930 122.270 121.223 0.196 0.000 2.342 92 L HA 0.732 5.071 4.340 -0.000 0.000 0.271 92 L C -0.778 176.186 176.870 0.156 0.000 1.008 92 L CA -0.663 54.211 54.840 0.056 0.000 0.818 92 L CB 2.293 44.400 42.059 0.080 0.000 1.296 92 L HN 0.780 nan 8.230 nan 0.000 0.427 93 T N -0.392 114.200 114.554 0.064 0.000 2.909 93 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 93 T C -0.520 174.221 174.700 0.068 0.000 1.073 93 T CA -0.438 61.736 62.100 0.123 0.000 0.999 93 T CB 2.164 71.114 68.868 0.136 0.000 1.098 93 T HN 0.531 nan 8.240 nan 0.000 0.477 94 T N 1.359 115.960 114.554 0.080 0.000 2.743 94 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 94 T C 0.947 175.680 174.700 0.054 0.000 0.945 94 T CA -0.322 61.812 62.100 0.057 0.000 1.030 94 T CB 0.763 69.669 68.868 0.064 0.000 0.912 94 T HN 0.427 nan 8.240 nan 0.000 0.483 95 V N 6.899 126.833 119.914 0.033 0.000 3.406 95 V HA 0.300 4.419 4.120 -0.000 0.000 0.263 95 V C 0.634 176.737 176.094 0.014 0.000 1.172 95 V CA 0.306 62.623 62.300 0.029 0.000 1.140 95 V CB -0.182 31.639 31.823 -0.002 0.000 0.784 95 V HN 0.754 nan 8.190 nan 0.000 0.467 96 I N 2.182 122.759 120.570 0.013 0.000 2.406 96 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 96 I C 0.666 176.786 176.117 0.004 0.000 1.101 96 I CA 0.433 61.726 61.300 -0.012 0.000 1.334 96 I CB 0.835 38.863 38.000 0.047 0.000 1.421 96 I HN 0.374 nan 8.210 nan 0.000 0.513 97 Q N 5.013 124.796 119.800 -0.029 0.000 2.297 97 Q HA 0.132 4.471 4.340 -0.000 0.000 0.265 97 Q C 0.240 176.240 176.000 -0.000 0.000 0.904 97 Q CA -0.040 55.761 55.803 -0.002 0.000 0.969 97 Q CB -0.333 28.407 28.738 0.003 0.000 1.115 97 Q HN 0.544 nan 8.270 nan 0.000 0.433 98 N N 1.132 119.857 118.700 0.042 0.000 2.457 98 N HA 0.018 4.758 4.740 -0.000 0.000 0.250 98 N C 0.916 176.509 175.510 0.139 0.000 0.982 98 N CA -0.153 52.962 53.050 0.109 0.000 0.941 98 N CB 0.592 39.225 38.487 0.244 0.000 1.120 98 N HN -0.037 nan 8.380 nan 0.000 0.505 99 N N 3.314 122.054 118.700 0.067 0.000 2.182 99 N HA -0.234 4.506 4.740 -0.000 0.000 0.192 99 N C 0.224 175.736 175.510 0.002 0.000 1.007 99 N CA 1.704 54.773 53.050 0.031 0.000 0.873 99 N CB 0.065 38.556 38.487 0.008 0.000 0.998 99 N HN 0.610 nan 8.380 nan 0.000 0.436 100 D N -1.760 118.613 120.400 -0.045 0.000 2.340 100 D HA -0.040 4.599 4.640 -0.000 0.000 0.220 100 D C -0.274 175.790 176.300 -0.394 0.000 1.039 100 D CA 0.317 54.165 54.000 -0.253 0.000 0.866 100 D CB -0.002 40.533 40.800 -0.441 0.000 0.913 100 D HN 0.366 nan 8.370 nan 0.000 0.523 101 Y N 0.839 121.163 120.300 0.041 0.000 2.509 101 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 101 Y C 0.985 176.904 175.900 0.032 0.000 1.038 101 Y CA -1.086 57.037 58.100 0.039 0.000 1.089 101 Y CB 1.303 39.796 38.460 0.055 0.000 1.241 101 Y HN -0.286 nan 8.280 nan 0.000 0.468 102 S N 2.549 118.365 115.700 0.193 0.000 2.572 102 S HA 0.016 4.486 4.470 -0.000 0.000 0.267 102 S C -1.937 172.733 174.600 0.116 0.000 1.361 102 S CA -0.774 57.494 58.200 0.114 0.000 1.009 102 S CB 0.420 63.673 63.200 0.088 0.000 0.888 102 S HN 0.513 nan 8.310 nan 0.000 0.553 103 P HA 0.065 nan 4.420 nan 0.000 0.217 103 P C 1.753 179.090 177.300 0.063 0.000 1.154 103 P CA 0.996 64.141 63.100 0.074 0.000 0.841 103 P CB -0.326 31.413 31.700 0.064 0.000 0.788 104 G N 0.476 109.309 108.800 0.054 0.000 2.514 104 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.217 104 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.217 104 G C 1.624 176.548 174.900 0.041 0.000 1.198 104 G CA 1.196 46.321 45.100 0.041 0.000 0.780 104 G HN 0.296 nan 8.290 nan 0.000 0.565 105 E N 0.508 120.744 120.200 0.060 0.000 2.114 105 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 105 E C 2.723 179.333 176.600 0.016 0.000 1.008 105 E CA 1.457 57.893 56.400 0.060 0.000 0.810 105 E CB -0.370 29.412 29.700 0.137 0.000 0.739 105 E HN 0.361 nan 8.360 nan 0.000 0.456 106 A N 0.742 123.587 122.820 0.042 0.000 1.908 106 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 106 A C 2.322 179.899 177.584 -0.011 0.000 1.181 106 A CA 2.069 54.107 52.037 0.002 0.000 0.627 106 A CB -1.018 18.020 19.000 0.064 0.000 0.818 106 A HN 0.479 nan 8.150 nan 0.000 0.445 107 S N -0.925 114.779 115.700 0.007 0.000 2.488 107 S HA -0.142 4.328 4.470 -0.000 0.000 0.246 107 S C 1.543 176.132 174.600 -0.019 0.000 0.992 107 S CA 1.969 60.169 58.200 0.000 0.000 0.963 107 S CB -0.865 62.341 63.200 0.010 0.000 0.754 107 S HN 0.537 nan 8.310 nan 0.000 0.519 108 T N 1.932 116.465 114.554 -0.036 0.000 2.837 108 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 108 T C 0.774 175.426 174.700 -0.079 0.000 1.033 108 T CA 0.380 62.448 62.100 -0.053 0.000 1.150 108 T CB -0.232 68.600 68.868 -0.059 0.000 0.865 108 T HN 0.618 nan 8.240 nan 0.000 0.425 109 Q N 1.957 121.686 119.800 -0.118 0.000 2.539 109 Q HA 0.286 4.626 4.340 -0.000 0.000 0.268 109 Q C -0.000 175.954 176.000 -0.076 0.000 1.109 109 Q CA 0.303 56.013 55.803 -0.155 0.000 0.968 109 Q CB 0.009 28.614 28.738 -0.222 0.000 1.309 109 Q HN 0.492 nan 8.270 nan 0.000 0.497 110 T N -2.843 111.663 114.554 -0.079 0.000 2.894 110 T HA 0.600 4.949 4.350 -0.000 0.000 0.309 110 T C -0.548 174.162 174.700 0.017 0.000 1.208 110 T CA -0.876 61.206 62.100 -0.029 0.000 1.016 110 T CB 0.788 69.618 68.868 -0.062 0.000 1.192 110 T HN 0.447 nan 8.240 nan 0.000 0.491 111 I N 2.884 123.461 120.570 0.011 0.000 2.342 111 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 111 I C -0.124 175.933 176.117 -0.100 0.000 1.010 111 I CA -0.828 60.466 61.300 -0.011 0.000 1.308 111 I CB 0.766 38.724 38.000 -0.070 0.000 1.400 111 I HN 0.568 nan 8.210 nan 0.000 0.488 112 N N 8.180 126.807 118.700 -0.122 0.000 2.511 112 N HA 0.390 5.130 4.740 -0.000 0.000 0.249 112 N C -0.605 174.743 175.510 -0.271 0.000 0.971 112 N CA -0.448 52.502 53.050 -0.165 0.000 0.938 112 N CB 1.867 40.283 38.487 -0.118 0.000 1.131 112 N HN 0.428 nan 8.380 nan 0.000 0.505 113 L N 0.751 121.726 121.223 -0.414 0.000 2.426 113 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 113 L C 1.155 177.829 176.870 -0.327 0.000 1.169 113 L CA -0.372 53.985 54.840 -0.805 0.000 0.836 113 L CB 0.531 41.732 42.059 -1.431 0.000 1.112 113 L HN 0.350 nan 8.230 nan 0.000 0.465 114 D N 1.900 122.301 120.400 0.002 0.000 2.525 114 D HA -0.154 4.486 4.640 -0.000 0.000 0.235 114 D C 0.669 177.138 176.300 0.282 0.000 1.137 114 D CA 0.287 54.422 54.000 0.226 0.000 0.868 114 D CB 0.954 41.941 40.800 0.311 0.000 1.180 114 D HN 0.548 nan 8.370 nan 0.000 0.465 115 D N 3.074 123.538 120.400 0.107 0.000 2.144 115 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 115 D C 1.568 177.882 176.300 0.024 0.000 0.978 115 D CA 0.746 54.779 54.000 0.055 0.000 0.833 115 D CB 0.258 41.064 40.800 0.010 0.000 0.961 115 D HN 0.481 nan 8.370 nan 0.000 0.470 116 R N -0.106 120.407 120.500 0.023 0.000 2.328 116 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 116 R C 0.450 176.693 176.300 -0.096 0.000 1.056 116 R CA 0.271 56.351 56.100 -0.033 0.000 1.016 116 R CB 0.194 30.485 30.300 -0.016 0.000 0.872 116 R HN -0.064 nan 8.270 nan 0.000 0.471 117 S N -0.336 115.310 115.700 -0.090 0.000 2.570 117 S HA 0.308 4.778 4.470 -0.000 0.000 0.286 117 S C -0.899 173.561 174.600 -0.234 0.000 1.099 117 S CA -0.865 57.190 58.200 -0.243 0.000 0.913 117 S CB 1.908 64.854 63.200 -0.425 0.000 1.085 117 S HN 0.144 nan 8.310 nan 0.000 0.480 118 H N 0.758 119.755 119.070 -0.122 0.000 2.690 118 H HA 0.194 4.749 4.556 -0.000 0.000 0.314 118 H C -0.925 174.348 175.328 -0.092 0.000 1.069 118 H CA 0.146 56.181 56.048 -0.022 0.000 1.436 118 H CB 0.427 30.171 29.762 -0.030 0.000 1.462 118 H HN 0.513 nan 8.280 nan 0.000 0.511 119 W N 1.309 122.650 121.300 0.068 0.000 2.485 119 W HA 0.527 5.187 4.660 -0.000 0.000 0.364 119 W C 0.509 177.036 176.519 0.013 0.000 1.171 119 W CA -0.454 56.905 57.345 0.023 0.000 1.304 119 W CB 1.438 30.892 29.460 -0.010 0.000 1.335 119 W HN 0.653 nan 8.180 nan 0.000 0.643 120 G N -0.549 108.424 108.800 0.288 0.000 2.690 120 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 120 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 120 G C -1.479 173.502 174.900 0.136 0.000 1.399 120 G CA -0.696 44.492 45.100 0.146 0.000 0.890 120 G HN 0.706 nan 8.290 nan 0.000 0.485 121 G N -0.311 108.524 108.800 0.059 0.000 2.612 121 G HA2 0.580 4.540 3.960 -0.000 0.000 0.298 121 G HA3 0.580 4.540 3.960 -0.000 0.000 0.298 121 G C -1.587 173.310 174.900 -0.005 0.000 1.336 121 G CA -0.623 44.491 45.100 0.024 0.000 0.953 121 G HN 0.398 nan 8.290 nan 0.000 0.482 122 D N 0.594 120.983 120.400 -0.018 0.000 2.232 122 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 122 D C -0.568 175.703 176.300 -0.048 0.000 1.093 122 D CA -0.190 53.794 54.000 -0.027 0.000 0.845 122 D CB 2.647 43.433 40.800 -0.024 0.000 1.124 122 D HN 0.183 nan 8.370 nan 0.000 0.467 123 L N 2.839 124.037 121.223 -0.042 0.000 2.277 123 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 123 L C -0.472 176.377 176.870 -0.035 0.000 1.028 123 L CA -0.305 54.499 54.840 -0.061 0.000 0.835 123 L CB 0.394 42.401 42.059 -0.087 0.000 1.215 123 L HN 0.115 nan 8.230 nan 0.000 0.425 124 K N 2.891 123.250 120.400 -0.068 0.000 2.156 124 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 124 K C -0.607 175.935 176.600 -0.097 0.000 0.950 124 K CA -0.710 55.529 56.287 -0.079 0.000 0.849 124 K CB 2.043 34.508 32.500 -0.059 0.000 1.100 124 K HN 0.577 nan 8.250 nan 0.000 0.434 125 T N 1.480 115.970 114.554 -0.106 0.000 2.900 125 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 125 T C -1.492 173.234 174.700 0.042 0.000 1.142 125 T CA -0.714 61.323 62.100 -0.106 0.000 1.007 125 T CB 0.787 69.394 68.868 -0.434 0.000 1.156 125 T HN 0.429 nan 8.240 nan 0.000 0.490 126 I N 4.238 124.883 120.570 0.125 0.000 2.420 126 I HA 0.449 4.619 4.170 -0.000 0.000 0.282 126 I C -1.093 175.183 176.117 0.264 0.000 1.019 126 I CA -0.874 60.519 61.300 0.155 0.000 1.130 126 I CB 1.550 39.602 38.000 0.087 0.000 1.262 126 I HN 0.358 nan 8.210 nan 0.000 0.454 127 L N 7.126 128.535 121.223 0.310 0.000 2.329 127 L HA 0.576 4.916 4.340 -0.000 0.000 0.279 127 L C -1.086 175.941 176.870 0.261 0.000 1.014 127 L CA -0.219 54.811 54.840 0.316 0.000 0.814 127 L CB 1.240 43.525 42.059 0.376 0.000 1.257 127 L HN 0.479 nan 8.230 nan 0.000 0.424 128 H N 2.217 121.336 119.070 0.082 0.000 3.018 128 H HA 0.635 5.191 4.556 -0.000 0.000 0.334 128 H C -0.618 174.776 175.328 0.109 0.000 0.983 128 H CA 0.110 56.211 56.048 0.088 0.000 1.363 128 H CB 1.245 31.075 29.762 0.112 0.000 1.668 128 H HN 0.838 nan 8.280 nan 0.000 0.513 129 T N 1.071 115.449 114.554 -0.294 0.000 2.780 129 T HA 0.361 4.711 4.350 -0.000 0.000 0.263 129 T C 0.236 174.724 174.700 -0.354 0.000 0.993 129 T CA -0.381 61.586 62.100 -0.221 0.000 1.010 129 T CB 0.953 69.774 68.868 -0.078 0.000 1.642 129 T HN 0.673 nan 8.240 nan 0.000 0.587 130 N N -1.437 117.175 118.700 -0.148 0.000 2.405 130 N HA 0.021 4.761 4.740 -0.000 0.000 0.221 130 N C -0.453 175.014 175.510 -0.070 0.000 1.386 130 N CA -0.434 52.541 53.050 -0.126 0.000 1.332 130 N CB -1.175 37.245 38.487 -0.111 0.000 1.256 130 N HN 0.800 nan 8.380 nan 0.000 0.587 131 M N 1.312 120.829 119.600 -0.140 0.000 2.249 131 M HA 0.287 4.767 4.480 -0.000 0.000 0.340 131 M C -2.326 173.732 176.300 -0.403 0.000 1.166 131 M CA -0.406 54.591 55.300 -0.505 0.000 1.115 131 M CB 0.662 32.927 32.600 -0.558 0.000 1.606 131 M HN -0.034 nan 8.290 nan 0.000 0.448 132 P HA 0.285 nan 4.420 nan 0.000 0.280 132 P C -0.456 176.666 177.300 -0.296 0.000 1.272 132 P CA -0.486 62.426 63.100 -0.313 0.000 0.819 132 P CB 0.573 32.106 31.700 -0.278 0.000 1.122 133 N N 0.414 118.961 118.700 -0.253 0.000 1.997 133 N HA -0.118 4.622 4.740 -0.000 0.000 0.198 133 N C 0.037 175.442 175.510 -0.175 0.000 1.063 133 N CA 1.609 54.542 53.050 -0.194 0.000 0.860 133 N CB -0.754 37.615 38.487 -0.196 0.000 1.063 133 N HN 0.289 nan 8.380 nan 0.000 0.424 134 V N -0.711 119.065 119.914 -0.229 0.000 2.532 134 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 134 V C -0.647 175.382 176.094 -0.108 0.000 1.041 134 V CA -0.747 61.488 62.300 -0.108 0.000 0.926 134 V CB 1.088 32.907 31.823 -0.008 0.000 0.992 134 V HN 0.725 nan 8.190 nan 0.000 0.457 135 N N 0.885 119.570 118.700 -0.024 0.000 3.545 135 N HA 0.189 4.928 4.740 -0.000 0.000 0.227 135 N C -1.279 174.257 175.510 0.044 0.000 1.380 135 N CA -0.468 52.589 53.050 0.012 0.000 0.892 135 N CB 1.448 39.925 38.487 -0.016 0.000 1.441 135 N HN 0.944 nan 8.380 nan 0.000 0.497 136 E N 0.661 120.896 120.200 0.058 0.000 1.996 136 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 136 E C -1.112 175.513 176.600 0.042 0.000 1.092 136 E CA -0.324 56.067 56.400 -0.014 0.000 0.862 136 E CB 0.052 29.753 29.700 0.003 0.000 1.066 136 E HN 0.611 nan 8.360 nan 0.000 0.396 137 F N 3.462 123.195 119.950 -0.361 0.000 1.649 137 F HA -0.072 4.455 4.527 -0.000 0.000 0.334 137 F C 0.119 175.683 175.800 -0.393 0.000 1.185 137 F CA -0.084 57.720 58.000 -0.326 0.000 1.231 137 F CB -0.085 38.922 39.000 0.011 0.000 1.896 137 F HN 0.421 nan 8.300 nan 0.000 0.163 138 M N 1.307 120.916 119.600 0.016 0.000 2.495 138 M HA 0.294 4.774 4.480 -0.000 0.000 0.237 138 M C -0.360 176.110 176.300 0.282 0.000 1.131 138 M CA 0.267 55.651 55.300 0.139 0.000 1.032 138 M CB -1.498 31.190 32.600 0.147 0.000 1.513 138 M HN 0.318 nan 8.290 nan 0.000 0.488 139 F N 0.739 120.726 119.950 0.061 0.000 2.807 139 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 139 F C 0.866 176.728 175.800 0.103 0.000 1.024 139 F CA 0.907 58.955 58.000 0.079 0.000 1.008 139 F CB -2.643 36.398 39.000 0.068 0.000 1.142 139 F HN 0.287 nan 8.300 nan 0.000 0.829 140 T N -3.972 110.701 114.554 0.198 0.000 3.275 140 T HA 0.182 4.532 4.350 -0.000 0.000 0.298 140 T C 0.864 175.668 174.700 0.174 0.000 0.988 140 T CA 0.255 62.457 62.100 0.170 0.000 0.936 140 T CB 0.106 69.028 68.868 0.091 0.000 1.159 140 T HN 0.484 nan 8.240 nan 0.000 0.519 141 N N 0.793 119.605 118.700 0.187 0.000 2.197 141 N HA 0.212 4.952 4.740 -0.000 0.000 0.228 141 N C -0.299 175.354 175.510 0.238 0.000 1.212 141 N CA -0.493 52.675 53.050 0.197 0.000 0.883 141 N CB 0.646 39.215 38.487 0.136 0.000 1.107 141 N HN 0.340 nan 8.380 nan 0.000 0.519 142 K N 0.427 120.997 120.400 0.285 0.000 2.482 142 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 142 K C -1.691 175.151 176.600 0.403 0.000 0.969 142 K CA -0.790 55.658 56.287 0.268 0.000 0.842 142 K CB 2.301 34.916 32.500 0.191 0.000 1.359 142 K HN 0.114 nan 8.250 nan 0.000 0.441 143 F N -1.179 118.869 119.950 0.164 0.000 2.656 143 F HA 0.357 4.884 4.527 -0.000 0.000 0.326 143 F C -1.663 174.198 175.800 0.103 0.000 1.109 143 F CA -1.049 56.994 58.000 0.072 0.000 1.086 143 F CB 0.789 39.796 39.000 0.010 0.000 1.324 143 F HN 0.195 nan 8.300 nan 0.000 0.511 144 K N 3.289 123.716 120.400 0.045 0.000 2.205 144 K HA 0.846 5.166 4.320 -0.000 0.000 0.279 144 K C -0.521 176.244 176.600 0.274 0.000 1.027 144 K CA -0.489 55.829 56.287 0.050 0.000 0.932 144 K CB 1.697 34.218 32.500 0.035 0.000 1.032 144 K HN 0.878 nan 8.250 nan 0.000 0.466 145 A N 2.792 125.831 122.820 0.366 0.000 2.539 145 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 145 A C -1.271 176.420 177.584 0.179 0.000 1.073 145 A CA -0.835 51.455 52.037 0.420 0.000 0.700 145 A CB 1.461 20.793 19.000 0.553 0.000 1.296 145 A HN 0.787 nan 8.150 nan 0.000 0.405 146 R N 0.889 121.194 120.500 -0.325 0.000 2.295 146 R HA 0.634 4.974 4.340 -0.000 0.000 0.324 146 R C -0.744 175.295 176.300 -0.435 0.000 0.968 146 R CA -0.296 55.334 56.100 -0.783 0.000 0.837 146 R CB 1.004 30.193 30.300 -1.851 0.000 1.133 146 R HN 1.001 nan 8.270 nan 0.000 0.450 147 V N 1.262 121.032 119.914 -0.240 0.000 3.155 147 V HA 0.560 4.680 4.120 -0.000 0.000 0.313 147 V C -0.052 176.111 176.094 0.115 0.000 1.162 147 V CA -1.395 60.847 62.300 -0.096 0.000 1.048 147 V CB 1.877 33.709 31.823 0.016 0.000 1.092 147 V HN 0.859 nan 8.190 nan 0.000 0.447 148 M N 1.167 120.914 119.600 0.244 0.000 2.217 148 M HA 0.443 4.923 4.480 -0.000 0.000 0.354 148 M C 0.070 176.530 176.300 0.268 0.000 1.225 148 M CA 0.122 55.678 55.300 0.426 0.000 1.137 148 M CB 1.466 34.283 32.600 0.361 0.000 1.576 148 M HN 0.749 nan 8.290 nan 0.000 0.461 149 V N 2.954 122.971 119.914 0.173 0.000 3.451 149 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 149 V C -0.413 175.715 176.094 0.057 0.000 1.502 149 V CA 0.618 63.011 62.300 0.155 0.000 1.026 149 V CB 1.018 32.933 31.823 0.153 0.000 0.840 149 V HN 0.875 nan 8.190 nan 0.000 0.437 150 S N 0.663 116.363 115.700 -0.001 0.000 2.548 150 S HA 0.616 5.086 4.470 -0.000 0.000 0.278 150 S C -1.154 173.405 174.600 -0.068 0.000 1.150 150 S CA -0.678 57.503 58.200 -0.032 0.000 0.907 150 S CB 1.626 64.800 63.200 -0.044 0.000 1.108 150 S HN 0.431 nan 8.310 nan 0.000 0.459 151 R N 2.567 123.045 120.500 -0.037 0.000 2.539 151 R HA 0.562 4.902 4.340 -0.000 0.000 0.295 151 R C -1.461 174.823 176.300 -0.026 0.000 1.138 151 R CA -0.148 55.928 56.100 -0.041 0.000 0.936 151 R CB 1.088 31.382 30.300 -0.010 0.000 1.182 151 R HN 0.799 nan 8.270 nan 0.000 0.459 152 S N 3.235 118.914 115.700 -0.035 0.000 2.546 152 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 152 S C -0.488 174.098 174.600 -0.023 0.000 1.121 152 S CA -0.934 57.252 58.200 -0.024 0.000 0.887 152 S CB 1.689 64.874 63.200 -0.024 0.000 1.094 152 S HN 0.555 nan 8.310 nan 0.000 0.474 153 L N 3.292 124.506 121.223 -0.015 0.000 2.536 153 L HA 0.210 4.550 4.340 -0.000 0.000 0.282 153 L C 0.420 177.282 176.870 -0.013 0.000 1.174 153 L CA 0.028 54.860 54.840 -0.012 0.000 0.989 153 L CB -0.282 41.773 42.059 -0.007 0.000 1.311 153 L HN 0.881 nan 8.230 nan 0.000 0.455 154 T N 3.316 117.860 114.554 -0.016 0.000 2.854 154 T HA -0.124 4.226 4.350 -0.000 0.000 0.336 154 T C 1.503 176.197 174.700 -0.010 0.000 1.095 154 T CA -0.042 62.049 62.100 -0.015 0.000 1.118 154 T CB 0.510 69.369 68.868 -0.016 0.000 1.025 154 T HN 0.580 nan 8.240 nan 0.000 0.549 155 K N 1.157 121.552 120.400 -0.009 0.000 2.184 155 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 155 K C 1.334 177.931 176.600 -0.005 0.000 1.048 155 K CA 2.056 58.340 56.287 -0.006 0.000 0.931 155 K CB -0.099 32.397 32.500 -0.006 0.000 0.718 155 K HN 0.549 nan 8.250 nan 0.000 0.465 156 D N -0.697 119.701 120.400 -0.004 0.000 2.394 156 D HA 0.046 4.685 4.640 -0.000 0.000 0.237 156 D C 1.230 177.529 176.300 -0.003 0.000 1.028 156 D CA 0.953 54.952 54.000 -0.003 0.000 0.937 156 D CB 0.272 41.071 40.800 -0.002 0.000 1.072 156 D HN 0.063 nan 8.370 nan 0.000 0.457 157 K N -1.376 119.023 120.400 -0.003 0.000 2.191 157 K HA 0.095 4.415 4.320 -0.000 0.000 0.154 157 K C 0.036 176.634 176.600 -0.003 0.000 1.928 157 K CA -0.038 56.247 56.287 -0.003 0.000 1.002 157 K CB 1.077 33.577 32.500 -0.001 0.000 1.876 157 K HN -0.014 nan 8.250 nan 0.000 0.477 158 Q N 1.059 120.857 119.800 -0.004 0.000 2.237 158 Q HA 0.425 4.764 4.340 -0.000 0.000 0.219 158 Q C -0.071 175.924 176.000 -0.009 0.000 0.999 158 Q CA -0.531 55.270 55.803 -0.004 0.000 0.959 158 Q CB 1.778 30.514 28.738 -0.003 0.000 1.173 158 Q HN 0.071 nan 8.270 nan 0.000 0.527 159 V N -2.690 117.217 119.914 -0.012 0.000 3.113 159 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 159 V C -1.052 175.023 176.094 -0.032 0.000 1.125 159 V CA -0.785 61.503 62.300 -0.020 0.000 1.026 159 V CB 2.007 33.819 31.823 -0.019 0.000 1.080 159 V HN 0.842 nan 8.190 nan 0.000 0.444 160 E N 1.204 121.376 120.200 -0.046 0.000 2.234 160 E HA 0.652 5.002 4.350 -0.000 0.000 0.266 160 E C -1.800 174.731 176.600 -0.115 0.000 0.877 160 E CA -0.778 55.581 56.400 -0.069 0.000 0.758 160 E CB 2.002 31.667 29.700 -0.058 0.000 1.170 160 E HN 0.813 nan 8.360 nan 0.000 0.415 161 L N 4.510 125.626 121.223 -0.178 0.000 2.372 161 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 161 L C -0.520 176.062 176.870 -0.480 0.000 0.989 161 L CA -0.655 53.977 54.840 -0.346 0.000 0.841 161 L CB 1.580 43.420 42.059 -0.365 0.000 1.225 161 L HN 0.346 nan 8.230 nan 0.000 0.414 162 K N 3.176 123.310 120.400 -0.444 0.000 2.221 162 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 162 K C -1.434 174.932 176.600 -0.390 0.000 0.944 162 K CA -0.633 55.455 56.287 -0.332 0.000 0.823 162 K CB 2.363 34.781 32.500 -0.137 0.000 1.113 162 K HN 0.302 nan 8.250 nan 0.000 0.431 163 Y N 0.396 120.667 120.300 -0.048 0.000 2.587 163 Y HA 0.420 4.969 4.550 -0.000 0.000 0.337 163 Y C 0.045 175.884 175.900 -0.101 0.000 1.065 163 Y CA -0.826 57.219 58.100 -0.093 0.000 1.126 163 Y CB 2.401 40.767 38.460 -0.156 0.000 1.279 163 Y HN 0.576 nan 8.280 nan 0.000 0.489 164 E N 0.348 120.570 120.200 0.037 0.000 2.407 164 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 164 E C -2.249 174.272 176.600 -0.131 0.000 1.012 164 E CA -0.776 55.615 56.400 -0.014 0.000 0.800 164 E CB 1.388 31.125 29.700 0.062 0.000 1.276 164 E HN 0.562 nan 8.360 nan 0.000 0.452 165 W N 2.767 124.053 121.300 -0.023 0.000 2.351 165 W HA 0.476 5.136 4.660 -0.000 0.000 0.311 165 W C -0.431 175.987 176.519 -0.167 0.000 1.168 165 W CA -0.326 56.970 57.345 -0.081 0.000 1.200 165 W CB 1.464 30.890 29.460 -0.056 0.000 1.221 165 W HN 0.289 nan 8.180 nan 0.000 0.519 166 V N -0.044 119.813 119.914 -0.094 0.000 2.876 166 V HA 0.521 4.640 4.120 -0.000 0.000 0.312 166 V C -0.849 174.859 176.094 -0.645 0.000 1.085 166 V CA -1.568 60.488 62.300 -0.406 0.000 0.945 166 V CB 1.763 33.178 31.823 -0.679 0.000 1.017 166 V HN 0.571 nan 8.190 nan 0.000 0.428 167 E N 2.103 121.980 120.200 -0.538 0.000 2.134 167 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 167 E C -1.698 174.568 176.600 -0.556 0.000 0.959 167 E CA -0.583 55.545 56.400 -0.454 0.000 0.783 167 E CB 1.056 30.642 29.700 -0.190 0.000 1.095 167 E HN 0.616 nan 8.360 nan 0.000 0.399 168 F N 2.034 121.745 119.950 -0.399 0.000 2.450 168 F HA 0.384 4.911 4.527 -0.000 0.000 0.332 168 F C 0.591 176.276 175.800 -0.191 0.000 1.093 168 F CA -0.746 57.076 58.000 -0.297 0.000 1.003 168 F CB 1.962 40.717 39.000 -0.409 0.000 1.151 168 F HN 0.274 nan 8.300 nan 0.000 0.474 169 T N 0.915 115.568 114.554 0.165 0.000 2.863 169 T HA 0.778 5.127 4.350 -0.000 0.000 0.285 169 T C -0.693 174.129 174.700 0.204 0.000 1.009 169 T CA -0.906 61.293 62.100 0.166 0.000 0.989 169 T CB 1.189 70.123 68.868 0.111 0.000 1.004 169 T HN 0.491 nan 8.240 nan 0.000 0.455 170 L N 2.721 124.079 121.223 0.225 0.000 2.399 170 L HA 0.557 4.897 4.340 -0.000 0.000 0.265 170 L C -1.850 175.141 176.870 0.202 0.000 1.089 170 L CA -2.494 52.483 54.840 0.230 0.000 0.802 170 L CB 0.823 43.050 42.059 0.281 0.000 1.180 170 L HN 0.534 nan 8.230 nan 0.000 0.454 171 P HA 0.124 nan 4.420 nan 0.000 0.282 171 P C -0.690 176.747 177.300 0.229 0.000 1.262 171 P CA -0.336 62.877 63.100 0.188 0.000 0.773 171 P CB 0.834 32.640 31.700 0.177 0.000 0.879 172 E N 1.113 121.394 120.200 0.136 0.000 2.442 172 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 172 E C 0.544 177.148 176.600 0.007 0.000 1.004 172 E CA 0.683 57.122 56.400 0.065 0.000 0.928 172 E CB 0.263 29.990 29.700 0.044 0.000 0.937 172 E HN 0.755 nan 8.360 nan 0.000 0.446 173 G N 2.121 110.781 108.800 -0.233 0.000 2.316 173 G HA2 0.034 3.994 3.960 -0.000 0.000 0.296 173 G HA3 0.034 3.994 3.960 -0.000 0.000 0.296 173 G C -1.628 172.771 174.900 -0.836 0.000 1.399 173 G CA -0.968 43.888 45.100 -0.406 0.000 0.833 173 G HN 0.445 nan 8.290 nan 0.000 0.565 174 N N -0.083 118.270 118.700 -0.578 0.000 2.437 174 N HA 0.660 5.400 4.740 -0.000 0.000 0.259 174 N C -0.959 174.326 175.510 -0.374 0.000 0.983 174 N CA -0.336 52.437 53.050 -0.461 0.000 0.937 174 N CB 0.438 38.799 38.487 -0.210 0.000 1.122 174 N HN 0.384 nan 8.380 nan 0.000 0.499 175 Y N 0.098 120.376 120.300 -0.037 0.000 2.772 175 Y HA 0.534 5.083 4.550 -0.000 0.000 0.324 175 Y C 1.036 176.905 175.900 -0.052 0.000 1.169 175 Y CA -1.244 56.830 58.100 -0.043 0.000 1.198 175 Y CB 0.256 38.690 38.460 -0.043 0.000 1.402 175 Y HN 0.283 nan 8.280 nan 0.000 0.577 176 S N -0.267 115.530 115.700 0.162 0.000 2.730 176 S HA 0.122 4.591 4.470 -0.000 0.000 0.284 176 S C 1.202 175.814 174.600 0.019 0.000 1.153 176 S CA -0.609 57.616 58.200 0.041 0.000 0.995 176 S CB 1.092 64.282 63.200 -0.016 0.000 1.058 176 S HN 0.744 nan 8.310 nan 0.000 0.552 177 E N 0.459 120.650 120.200 -0.015 0.000 2.107 177 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 177 E C 1.646 178.195 176.600 -0.085 0.000 0.982 177 E CA 1.741 58.113 56.400 -0.048 0.000 0.809 177 E CB -0.223 29.448 29.700 -0.050 0.000 0.756 177 E HN 0.780 nan 8.360 nan 0.000 0.459 178 T N -0.902 113.598 114.554 -0.090 0.000 2.815 178 T HA -0.064 4.286 4.350 -0.000 0.000 0.244 178 T C 2.096 176.689 174.700 -0.178 0.000 1.040 178 T CA 0.734 62.758 62.100 -0.128 0.000 1.176 178 T CB -0.581 68.216 68.868 -0.118 0.000 0.880 178 T HN 0.084 nan 8.240 nan 0.000 0.414 179 M N 1.538 121.021 119.600 -0.194 0.000 2.327 179 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 179 M C 2.005 178.108 176.300 -0.330 0.000 1.079 179 M CA 1.719 56.835 55.300 -0.307 0.000 1.056 179 M CB -0.775 31.676 32.600 -0.248 0.000 1.387 179 M HN 0.455 nan 8.290 nan 0.000 0.423 180 T N 0.842 115.282 114.554 -0.190 0.000 2.668 180 T HA -0.114 4.236 4.350 -0.000 0.000 0.262 180 T C 1.637 176.227 174.700 -0.185 0.000 1.045 180 T CA 1.552 63.575 62.100 -0.129 0.000 1.152 180 T CB -0.276 68.592 68.868 -0.001 0.000 0.864 180 T HN 0.382 nan 8.240 nan 0.000 0.419 181 I N 1.612 122.061 120.570 -0.202 0.000 2.074 181 I HA -0.332 3.838 4.170 -0.000 0.000 0.238 181 I C 2.354 178.370 176.117 -0.168 0.000 1.037 181 I CA 1.796 62.963 61.300 -0.221 0.000 1.301 181 I CB -0.624 37.278 38.000 -0.163 0.000 1.016 181 I HN 0.209 nan 8.210 nan 0.000 0.400 182 D N 0.687 120.951 120.400 -0.228 0.000 2.154 182 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 182 D C 2.135 178.362 176.300 -0.121 0.000 1.003 182 D CA 1.180 55.000 54.000 -0.300 0.000 0.849 182 D CB -0.458 39.844 40.800 -0.830 0.000 0.942 182 D HN 0.146 nan 8.370 nan 0.000 0.446 183 L N -0.028 121.102 121.223 -0.155 0.000 2.081 183 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 183 L C 2.264 179.193 176.870 0.097 0.000 1.080 183 L CA 1.496 56.340 54.840 0.006 0.000 0.754 183 L CB -0.774 41.205 42.059 -0.133 0.000 0.893 183 L HN 0.233 nan 8.230 nan 0.000 0.433 184 M N -1.230 118.396 119.600 0.043 0.000 2.098 184 M HA -0.176 4.303 4.480 -0.000 0.000 0.262 184 M C 1.968 178.398 176.300 0.218 0.000 1.072 184 M CA 1.330 56.706 55.300 0.126 0.000 1.133 184 M CB -0.498 31.954 32.600 -0.247 0.000 1.344 184 M HN 0.216 nan 8.290 nan 0.000 0.414 185 N N 0.923 119.750 118.700 0.211 0.000 2.069 185 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 185 N C 1.435 177.048 175.510 0.170 0.000 1.031 185 N CA 1.749 54.920 53.050 0.202 0.000 0.852 185 N CB -0.739 37.854 38.487 0.177 0.000 1.018 185 N HN 0.375 nan 8.380 nan 0.000 0.423 186 N N 1.083 119.917 118.700 0.223 0.000 2.043 186 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 186 N C 1.516 177.124 175.510 0.164 0.000 1.037 186 N CA 1.966 55.155 53.050 0.231 0.000 0.851 186 N CB -0.428 38.239 38.487 0.299 0.000 1.027 186 N HN 0.197 nan 8.380 nan 0.000 0.422 187 A N 0.112 123.020 122.820 0.146 0.000 2.076 187 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 187 A C 2.069 179.614 177.584 -0.066 0.000 1.160 187 A CA 1.036 53.143 52.037 0.116 0.000 0.653 187 A CB -0.620 18.479 19.000 0.165 0.000 0.801 187 A HN 0.413 nan 8.150 nan 0.000 0.455 188 I N -0.734 119.726 120.570 -0.182 0.000 2.277 188 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 188 I C 2.527 178.701 176.117 0.094 0.000 1.094 188 I CA 0.930 62.033 61.300 -0.328 0.000 1.393 188 I CB -1.291 36.575 38.000 -0.224 0.000 1.078 188 I HN 0.148 nan 8.210 nan 0.000 0.417 189 V N 0.826 120.832 119.914 0.154 0.000 2.233 189 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 189 V C 2.454 178.747 176.094 0.331 0.000 1.050 189 V CA 1.882 64.349 62.300 0.277 0.000 1.010 189 V CB -0.700 31.285 31.823 0.270 0.000 0.637 189 V HN 0.381 nan 8.190 nan 0.000 0.444 190 E N -0.993 119.358 120.200 0.250 0.000 2.253 190 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 190 E C 2.178 178.930 176.600 0.254 0.000 1.014 190 E CA 1.621 58.151 56.400 0.217 0.000 0.823 190 E CB -0.171 29.641 29.700 0.188 0.000 0.736 190 E HN 0.741 nan 8.360 nan 0.000 0.478 191 H N -0.841 118.383 119.070 0.256 0.000 2.384 191 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 191 H C 1.928 177.392 175.328 0.228 0.000 1.057 191 H CA 1.452 57.661 56.048 0.269 0.000 1.370 191 H CB -0.375 29.668 29.762 0.470 0.000 1.417 191 H HN 0.287 nan 8.280 nan 0.000 0.527 192 Y N 1.920 122.401 120.300 0.301 0.000 2.298 192 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 192 Y C 2.236 178.168 175.900 0.054 0.000 1.164 192 Y CA 1.579 59.792 58.100 0.188 0.000 1.229 192 Y CB -0.495 38.086 38.460 0.200 0.000 0.977 192 Y HN 0.158 nan 8.280 nan 0.000 0.538 193 L N 0.207 121.398 121.223 -0.054 0.000 2.034 193 L HA -0.157 4.183 4.340 -0.000 0.000 0.203 193 L C 2.517 179.270 176.870 -0.195 0.000 1.074 193 L CA 1.733 56.465 54.840 -0.180 0.000 0.748 193 L CB -0.831 41.223 42.059 -0.009 0.000 0.905 193 L HN 0.039 nan 8.230 nan 0.000 0.439 194 K N -0.250 120.068 120.400 -0.138 0.000 2.360 194 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 194 K C 1.244 177.717 176.600 -0.212 0.000 1.046 194 K CA 1.027 57.227 56.287 -0.146 0.000 0.940 194 K CB 0.316 32.753 32.500 -0.105 0.000 0.748 194 K HN 0.172 nan 8.250 nan 0.000 0.465 195 V N -2.162 117.567 119.914 -0.309 0.000 4.454 195 V HA 0.080 4.199 4.120 -0.000 0.000 0.159 195 V C 1.851 177.812 176.094 -0.221 0.000 1.262 195 V CA 0.551 62.689 62.300 -0.271 0.000 1.223 195 V CB -0.664 30.947 31.823 -0.353 0.000 1.452 195 V HN 0.370 nan 8.190 nan 0.000 0.595 196 G N 2.526 111.220 108.800 -0.176 0.000 2.907 196 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.235 196 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.235 196 G C 1.463 176.259 174.900 -0.175 0.000 1.198 196 G CA 2.766 47.845 45.100 -0.035 0.000 0.766 196 G HN 0.698 nan 8.290 nan 0.000 0.763 197 R N 0.106 120.229 120.500 -0.629 0.000 2.162 197 R HA -0.234 4.106 4.340 -0.000 0.000 0.245 197 R C 2.050 178.253 176.300 -0.162 0.000 1.129 197 R CA 2.176 58.043 56.100 -0.388 0.000 0.940 197 R CB -1.125 28.806 30.300 -0.616 0.000 0.875 197 R HN 0.554 nan 8.270 nan 0.000 0.437 198 Q N 1.244 120.929 119.800 -0.193 0.000 2.271 198 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 198 Q C -0.393 175.563 176.000 -0.073 0.000 0.860 198 Q CA 0.171 55.908 55.803 -0.109 0.000 0.991 198 Q CB -0.162 28.507 28.738 -0.115 0.000 1.232 198 Q HN 0.422 nan 8.270 nan 0.000 0.410 199 N N -0.631 118.039 118.700 -0.051 0.000 2.628 199 N HA 0.045 4.784 4.740 -0.000 0.000 0.235 199 N C -0.090 175.418 175.510 -0.004 0.000 1.390 199 N CA 0.570 53.603 53.050 -0.027 0.000 1.380 199 N CB 1.138 39.607 38.487 -0.030 0.000 1.444 199 N HN 0.439 nan 8.380 nan 0.000 0.573 200 G N 0.128 108.933 108.800 0.007 0.000 2.166 200 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 200 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 200 G C 0.041 174.979 174.900 0.063 0.000 0.986 200 G CA 0.629 45.745 45.100 0.027 0.000 0.683 200 G HN 0.215 nan 8.290 nan 0.000 0.527 201 V N 1.566 121.542 119.914 0.103 0.000 2.383 201 V HA 0.553 4.672 4.120 -0.000 0.000 0.275 201 V C 0.791 177.074 176.094 0.315 0.000 1.036 201 V CA -0.511 61.907 62.300 0.197 0.000 0.889 201 V CB 1.427 33.412 31.823 0.269 0.000 0.985 201 V HN 0.315 nan 8.190 nan 0.000 0.459 202 L N 4.805 126.153 121.223 0.210 0.000 2.307 202 L HA 0.403 4.742 4.340 -0.000 0.000 0.282 202 L C 1.723 178.637 176.870 0.073 0.000 1.051 202 L CA -0.477 54.476 54.840 0.188 0.000 0.804 202 L CB 1.294 43.422 42.059 0.115 0.000 1.197 202 L HN 0.773 nan 8.230 nan 0.000 0.431 203 E N 0.542 120.742 120.200 -0.001 0.000 2.208 203 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 203 E C 1.380 177.872 176.600 -0.181 0.000 1.014 203 E CA 1.720 57.958 56.400 -0.271 0.000 0.819 203 E CB -0.289 29.398 29.700 -0.022 0.000 0.735 203 E HN 0.639 nan 8.360 nan 0.000 0.469 204 S N 1.637 117.322 115.700 -0.025 0.000 2.559 204 S HA -0.115 4.355 4.470 -0.000 0.000 0.250 204 S C 0.219 174.828 174.600 0.016 0.000 0.977 204 S CA 1.431 59.641 58.200 0.017 0.000 0.958 204 S CB -0.280 62.953 63.200 0.054 0.000 0.751 204 S HN 0.564 nan 8.310 nan 0.000 0.534 205 D N -1.017 119.375 120.400 -0.013 0.000 2.740 205 D HA 0.150 4.789 4.640 -0.000 0.000 0.305 205 D C -0.214 176.076 176.300 -0.016 0.000 1.583 205 D CA -0.437 53.576 54.000 0.022 0.000 0.790 205 D CB -0.824 40.004 40.800 0.047 0.000 1.187 205 D HN 0.231 nan 8.370 nan 0.000 0.447 206 I N 1.352 121.842 120.570 -0.133 0.000 2.587 206 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 206 I C 1.904 177.915 176.117 -0.176 0.000 1.134 206 I CA 0.181 61.374 61.300 -0.177 0.000 1.410 206 I CB 1.297 39.095 38.000 -0.337 0.000 1.392 206 I HN 0.238 nan 8.210 nan 0.000 0.545 207 G N 6.619 115.331 108.800 -0.146 0.000 2.422 207 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.218 207 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.218 207 G C 0.605 175.320 174.900 -0.309 0.000 1.146 207 G CA 0.854 45.816 45.100 -0.229 0.000 0.769 207 G HN 0.555 nan 8.290 nan 0.000 0.547 208 V N -2.845 116.881 119.914 -0.313 0.000 2.656 208 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 208 V C -0.843 174.960 176.094 -0.485 0.000 1.051 208 V CA -1.387 60.666 62.300 -0.412 0.000 0.893 208 V CB 2.001 33.580 31.823 -0.406 0.000 0.999 208 V HN 0.148 nan 8.190 nan 0.000 0.426 209 K N 3.693 123.744 120.400 -0.582 0.000 2.525 209 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 209 K C -2.117 174.185 176.600 -0.497 0.000 0.934 209 K CA -0.655 55.345 56.287 -0.478 0.000 0.802 209 K CB 2.284 34.568 32.500 -0.359 0.000 1.295 209 K HN 0.705 nan 8.250 nan 0.000 0.433 210 F N 3.526 123.430 119.950 -0.076 0.000 2.361 210 F HA 0.259 4.785 4.527 -0.000 0.000 0.364 210 F C 0.663 176.445 175.800 -0.029 0.000 1.117 210 F CA -0.433 57.535 58.000 -0.054 0.000 1.071 210 F CB 1.177 40.122 39.000 -0.091 0.000 1.188 210 F HN 0.580 nan 8.300 nan 0.000 0.464 211 D N 1.113 121.616 120.400 0.170 0.000 2.568 211 D HA 0.360 5.000 4.640 -0.000 0.000 0.219 211 D C 0.407 176.767 176.300 0.100 0.000 1.239 211 D CA 0.126 54.209 54.000 0.139 0.000 1.096 211 D CB 1.944 42.884 40.800 0.234 0.000 1.198 211 D HN 0.505 nan 8.370 nan 0.000 0.620 212 T N -2.015 112.574 114.554 0.058 0.000 4.440 212 T HA 0.158 4.508 4.350 -0.000 0.000 0.320 212 T C -0.001 174.662 174.700 -0.061 0.000 0.880 212 T CA -0.559 61.538 62.100 -0.004 0.000 0.813 212 T CB -0.248 68.593 68.868 -0.045 0.000 1.037 212 T HN 0.544 nan 8.240 nan 0.000 0.588 213 R N 0.736 121.141 120.500 -0.158 0.000 2.873 213 R HA 0.568 4.908 4.340 -0.000 0.000 0.264 213 R C -0.678 175.427 176.300 -0.326 0.000 1.026 213 R CA -0.883 55.087 56.100 -0.215 0.000 1.002 213 R CB 0.867 30.948 30.300 -0.364 0.000 1.174 213 R HN 0.186 nan 8.270 nan 0.000 0.488 214 N N 1.256 119.813 118.700 -0.238 0.000 2.508 214 N HA 0.068 4.808 4.740 -0.000 0.000 0.253 214 N C -0.737 174.710 175.510 -0.104 0.000 1.145 214 N CA -0.458 52.504 53.050 -0.148 0.000 0.973 214 N CB 0.122 38.432 38.487 -0.294 0.000 1.305 214 N HN 0.459 nan 8.380 nan 0.000 0.506 215 F N 3.132 123.099 119.950 0.028 0.000 2.646 215 F HA -0.017 4.509 4.527 -0.000 0.000 0.320 215 F C 1.145 176.978 175.800 0.054 0.000 1.307 215 F CA 0.269 58.243 58.000 -0.043 0.000 1.431 215 F CB -0.237 38.620 39.000 -0.239 0.000 1.297 215 F HN 0.591 nan 8.300 nan 0.000 0.556 216 R N -1.536 119.067 120.500 0.173 0.000 2.418 216 R HA 0.129 4.469 4.340 -0.000 0.000 0.218 216 R C -0.603 175.730 176.300 0.055 0.000 1.151 216 R CA -0.099 56.074 56.100 0.122 0.000 1.221 216 R CB -0.932 29.296 30.300 -0.121 0.000 1.366 216 R HN 0.393 nan 8.270 nan 0.000 0.767 217 L N -0.261 121.019 121.223 0.096 0.000 2.130 217 L HA 0.263 4.603 4.340 -0.000 0.000 0.200 217 L C 2.357 179.293 176.870 0.109 0.000 1.075 217 L CA 1.541 56.416 54.840 0.059 0.000 0.768 217 L CB -0.223 41.848 42.059 0.021 0.000 0.933 217 L HN 0.575 nan 8.230 nan 0.000 0.451 218 G N -0.133 108.743 108.800 0.126 0.000 2.498 218 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 218 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 218 G C 0.663 175.631 174.900 0.112 0.000 1.119 218 G CA -0.287 44.869 45.100 0.093 0.000 0.766 218 G HN 0.154 nan 8.290 nan 0.000 0.552 219 F N 1.747 121.708 119.950 0.019 0.000 2.594 219 F HA 0.007 4.534 4.527 -0.000 0.000 0.384 219 F C 0.300 176.097 175.800 -0.006 0.000 1.060 219 F CA 0.037 58.047 58.000 0.016 0.000 1.278 219 F CB 0.597 39.600 39.000 0.004 0.000 0.977 219 F HN 0.016 nan 8.300 nan 0.000 0.576 220 D N 8.772 128.762 120.400 -0.684 0.000 2.381 220 D HA 0.204 4.843 4.640 -0.000 0.000 0.235 220 D C -1.642 174.284 176.300 -0.624 0.000 1.068 220 D CA -1.976 51.762 54.000 -0.436 0.000 0.832 220 D CB 1.976 42.583 40.800 -0.323 0.000 1.101 220 D HN 0.259 nan 8.370 nan 0.000 0.515 221 P HA -0.210 nan 4.420 nan 0.000 0.218 221 P C 1.260 178.557 177.300 -0.005 0.000 1.150 221 P CA 0.863 64.043 63.100 0.133 0.000 0.841 221 P CB 0.688 32.466 31.700 0.130 0.000 0.784 222 V N -0.209 119.642 119.914 -0.105 0.000 2.690 222 V HA -0.055 4.065 4.120 -0.000 0.000 0.240 222 V C 2.711 178.719 176.094 -0.144 0.000 1.078 222 V CA 2.270 64.516 62.300 -0.089 0.000 1.102 222 V CB -1.037 30.749 31.823 -0.061 0.000 0.800 222 V HN 0.225 nan 8.190 nan 0.000 0.479 223 T N -1.144 113.288 114.554 -0.204 0.000 2.977 223 T HA 0.042 4.392 4.350 -0.000 0.000 0.271 223 T C 1.594 176.140 174.700 -0.258 0.000 1.105 223 T CA 1.447 63.423 62.100 -0.206 0.000 1.116 223 T CB -0.590 68.147 68.868 -0.219 0.000 0.878 223 T HN 1.698 nan 8.240 nan 0.000 0.509 224 G N 0.880 109.442 108.800 -0.397 0.000 2.198 224 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 224 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 224 G C -0.166 174.533 174.900 -0.335 0.000 1.025 224 G CA 0.574 45.451 45.100 -0.372 0.000 0.769 224 G HN 0.697 nan 8.290 nan 0.000 0.507 225 L N -1.348 119.576 121.223 -0.498 0.000 2.409 225 L HA 0.507 4.847 4.340 -0.000 0.000 0.255 225 L C 0.545 177.287 176.870 -0.214 0.000 1.027 225 L CA -1.402 53.304 54.840 -0.222 0.000 0.834 225 L CB 2.263 44.231 42.059 -0.152 0.000 1.426 225 L HN -0.159 nan 8.230 nan 0.000 0.411 226 V N 3.043 122.948 119.914 -0.016 0.000 2.149 226 V HA -0.021 4.099 4.120 -0.000 0.000 0.245 226 V C 1.472 177.515 176.094 -0.085 0.000 1.349 226 V CA -0.172 62.135 62.300 0.012 0.000 1.289 226 V CB -0.014 31.833 31.823 0.040 0.000 1.401 226 V HN 0.702 nan 8.190 nan 0.000 0.501 227 M N 3.612 123.134 119.600 -0.130 0.000 2.345 227 M HA -0.209 4.271 4.480 -0.000 0.000 0.253 227 M C -0.004 176.211 176.300 -0.142 0.000 1.068 227 M CA 2.336 57.537 55.300 -0.164 0.000 1.069 227 M CB -2.485 30.012 32.600 -0.172 0.000 1.292 227 M HN 0.346 nan 8.290 nan 0.000 0.430 228 P HA -0.003 nan 4.420 nan 0.000 0.231 228 P C 0.791 178.045 177.300 -0.076 0.000 1.154 228 P CA 1.658 64.715 63.100 -0.072 0.000 0.762 228 P CB -0.341 31.338 31.700 -0.034 0.000 0.790 229 G N -1.944 106.794 108.800 -0.103 0.000 2.175 229 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 229 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 229 G C 0.116 174.948 174.900 -0.114 0.000 0.979 229 G CA 0.181 45.219 45.100 -0.103 0.000 0.663 229 G HN 0.388 nan 8.290 nan 0.000 0.533 230 V N -0.183 119.658 119.914 -0.123 0.000 2.711 230 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 230 V C -0.266 175.787 176.094 -0.068 0.000 1.097 230 V CA -1.503 60.741 62.300 -0.095 0.000 0.906 230 V CB 1.545 33.366 31.823 -0.004 0.000 1.015 230 V HN 0.257 nan 8.190 nan 0.000 0.427 231 Y N 1.962 122.339 120.300 0.129 0.000 2.650 231 Y HA 0.108 4.657 4.550 -0.000 0.000 0.342 231 Y C 1.524 177.437 175.900 0.023 0.000 1.110 231 Y CA 0.387 58.548 58.100 0.103 0.000 1.438 231 Y CB 0.637 39.207 38.460 0.182 0.000 1.181 231 Y HN 0.698 nan 8.280 nan 0.000 0.526 232 T N 4.213 118.855 114.554 0.147 0.000 2.695 232 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 232 T C 0.970 175.714 174.700 0.074 0.000 0.993 232 T CA -0.523 61.636 62.100 0.097 0.000 1.248 232 T CB -0.552 68.377 68.868 0.102 0.000 0.946 232 T HN 0.739 nan 8.240 nan 0.000 0.526 233 N N 4.937 123.670 118.700 0.054 0.000 2.747 233 N HA -0.049 4.691 4.740 -0.000 0.000 0.252 233 N C -0.167 175.349 175.510 0.009 0.000 1.352 233 N CA 0.105 53.163 53.050 0.013 0.000 0.960 233 N CB -0.144 38.355 38.487 0.020 0.000 1.303 233 N HN 0.620 nan 8.380 nan 0.000 0.518 234 E N 0.096 120.340 120.200 0.073 0.000 2.277 234 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 234 E C -0.537 175.987 176.600 -0.126 0.000 1.022 234 E CA -0.666 55.723 56.400 -0.019 0.000 0.853 234 E CB 1.751 31.479 29.700 0.047 0.000 1.086 234 E HN 0.429 nan 8.360 nan 0.000 0.397 235 A N 2.926 125.544 122.820 -0.336 0.000 2.366 235 A HA 0.446 4.766 4.320 -0.000 0.000 0.272 235 A C -0.781 176.447 177.584 -0.592 0.000 1.135 235 A CA -0.102 51.750 52.037 -0.308 0.000 0.804 235 A CB -0.293 18.577 19.000 -0.217 0.000 1.064 235 A HN 0.481 nan 8.150 nan 0.000 0.499 236 F N 3.419 123.277 119.950 -0.153 0.000 2.794 236 F HA 0.319 4.845 4.527 -0.000 0.000 0.353 236 F C 0.082 175.781 175.800 -0.169 0.000 1.371 236 F CA 0.005 57.908 58.000 -0.162 0.000 1.173 236 F CB 0.285 39.131 39.000 -0.257 0.000 1.693 236 F HN 0.854 nan 8.300 nan 0.000 0.606 237 H N 0.408 119.452 119.070 -0.044 0.000 4.495 237 H HA -0.121 4.435 4.556 -0.000 0.000 0.273 237 H C -2.999 172.320 175.328 -0.016 0.000 0.601 237 H CA -0.683 55.358 56.048 -0.011 0.000 0.743 237 H CB 0.226 30.041 29.762 0.088 0.000 1.073 237 H HN 0.260 nan 8.280 nan 0.000 0.311 238 P HA 0.047 nan 4.420 nan 0.000 0.266 238 P C -0.268 177.153 177.300 0.201 0.000 1.193 238 P CA 0.926 63.950 63.100 -0.127 0.000 0.770 238 P CB 0.555 32.065 31.700 -0.316 0.000 0.836 239 D N 1.117 121.656 120.400 0.232 0.000 2.744 239 D HA 0.534 5.174 4.640 -0.000 0.000 0.304 239 D C -1.056 175.429 176.300 0.308 0.000 1.179 239 D CA -0.488 53.743 54.000 0.385 0.000 1.024 239 D CB 0.816 41.853 40.800 0.395 0.000 1.453 239 D HN 0.123 nan 8.370 nan 0.000 0.529 240 I N -0.042 120.712 120.570 0.306 0.000 2.534 240 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 240 I C -0.855 175.303 176.117 0.069 0.000 1.077 240 I CA -0.802 60.587 61.300 0.148 0.000 1.051 240 I CB 1.930 40.014 38.000 0.140 0.000 1.234 240 I HN 0.272 nan 8.210 nan 0.000 0.425 241 I N 6.945 127.443 120.570 -0.120 0.000 2.355 241 I HA 0.431 4.600 4.170 -0.000 0.000 0.288 241 I C -0.255 175.697 176.117 -0.275 0.000 0.999 241 I CA -0.332 60.848 61.300 -0.200 0.000 1.163 241 I CB 1.269 39.050 38.000 -0.365 0.000 1.316 241 I HN 0.323 nan 8.210 nan 0.000 0.454 242 L N 6.120 127.257 121.223 -0.143 0.000 2.347 242 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 242 L C -0.379 176.404 176.870 -0.145 0.000 1.019 242 L CA -0.943 53.814 54.840 -0.138 0.000 0.806 242 L CB 1.824 43.901 42.059 0.029 0.000 1.339 242 L HN 0.447 nan 8.230 nan 0.000 0.463 243 L N -0.455 120.584 121.223 -0.308 0.000 2.277 243 L HA 0.526 4.866 4.340 -0.000 0.000 0.254 243 L C -2.477 173.661 176.870 -1.221 0.000 1.044 243 L CA -1.835 52.718 54.840 -0.478 0.000 0.842 243 L CB 3.005 44.916 42.059 -0.246 0.000 1.422 243 L HN 0.241 nan 8.230 nan 0.000 0.422 244 P HA 0.120 nan 4.420 nan 0.000 0.269 244 P C 0.239 177.141 177.300 -0.664 0.000 1.209 244 P CA 0.626 62.988 63.100 -1.230 0.000 0.776 244 P CB 0.560 32.008 31.700 -0.421 0.000 0.876 245 G N 0.626 109.180 108.800 -0.411 0.000 2.168 245 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 245 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 245 G C 0.184 174.582 174.900 -0.836 0.000 0.997 245 G CA 0.200 45.022 45.100 -0.462 0.000 0.708 245 G HN 0.868 nan 8.290 nan 0.000 0.520 246 C N -3.097 115.830 119.300 -0.621 0.000 3.336 246 C HA 1.101 5.561 4.460 -0.000 0.000 0.339 246 C C 0.745 175.534 174.990 -0.336 0.000 1.468 246 C CA -0.143 58.514 59.018 -0.601 0.000 1.287 246 C CB 1.676 28.995 27.740 -0.702 0.000 1.682 246 C HN 2.086 nan 8.230 nan 0.000 0.451 247 G N -1.051 107.537 108.800 -0.353 0.000 2.341 247 G HA2 0.642 4.602 3.960 -0.000 0.000 0.299 247 G HA3 0.642 4.602 3.960 -0.000 0.000 0.299 247 G C -2.020 172.859 174.900 -0.035 0.000 1.274 247 G CA 0.306 45.337 45.100 -0.116 0.000 0.853 247 G HN 2.030 nan 8.290 nan 0.000 0.493 248 V N 0.182 120.195 119.914 0.166 0.000 3.007 248 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 248 V C -1.820 174.412 176.094 0.230 0.000 1.120 248 V CA -0.451 62.000 62.300 0.252 0.000 0.980 248 V CB 2.143 34.062 31.823 0.160 0.000 1.033 248 V HN 1.125 nan 8.190 nan 0.000 0.429 249 D N 3.540 124.011 120.400 0.119 0.000 2.646 249 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 249 D C -0.756 175.426 176.300 -0.197 0.000 1.099 249 D CA -0.352 53.636 54.000 -0.020 0.000 0.849 249 D CB 1.848 42.565 40.800 -0.138 0.000 1.448 249 D HN 0.344 nan 8.370 nan 0.000 0.489 250 F N 1.190 121.217 119.950 0.127 0.000 2.688 250 F HA 0.142 4.669 4.527 -0.000 0.000 0.310 250 F C 2.196 178.093 175.800 0.160 0.000 1.098 250 F CA -0.314 57.810 58.000 0.206 0.000 1.228 250 F CB 0.599 39.756 39.000 0.262 0.000 1.042 250 F HN 0.330 nan 8.300 nan 0.000 0.557 251 T N -0.897 113.762 114.554 0.174 0.000 2.814 251 T HA -0.264 4.086 4.350 -0.000 0.000 0.264 251 T C 0.703 175.207 174.700 -0.327 0.000 1.050 251 T CA 1.728 63.766 62.100 -0.102 0.000 1.147 251 T CB -0.409 68.279 68.868 -0.300 0.000 0.833 251 T HN 0.300 nan 8.240 nan 0.000 0.498 252 H N -0.207 118.922 119.070 0.098 0.000 2.624 252 H HA 0.615 5.171 4.556 -0.000 0.000 0.233 252 H C -0.441 174.968 175.328 0.135 0.000 1.376 252 H CA -0.289 55.779 56.048 0.032 0.000 1.137 252 H CB 0.466 30.244 29.762 0.025 0.000 1.867 252 H HN 0.189 nan 8.280 nan 0.000 0.547 253 S N 0.313 116.177 115.700 0.273 0.000 2.548 253 S HA 0.284 4.754 4.470 -0.000 0.000 0.278 253 S C 0.344 175.098 174.600 0.257 0.000 1.150 253 S CA -0.718 57.685 58.200 0.339 0.000 0.907 253 S CB 1.317 64.801 63.200 0.474 0.000 1.108 253 S HN 0.453 nan 8.310 nan 0.000 0.459 254 R N 2.861 123.476 120.500 0.192 0.000 2.297 254 R HA 0.273 4.613 4.340 -0.000 0.000 0.197 254 R C 1.540 177.856 176.300 0.026 0.000 0.943 254 R CA 0.263 56.411 56.100 0.080 0.000 1.038 254 R CB -0.231 30.113 30.300 0.074 0.000 0.957 254 R HN 0.630 nan 8.270 nan 0.000 0.484 255 L N 0.552 121.833 121.223 0.096 0.000 2.189 255 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 255 L C 2.583 179.291 176.870 -0.268 0.000 1.097 255 L CA 1.371 56.203 54.840 -0.014 0.000 0.764 255 L CB -0.541 41.585 42.059 0.112 0.000 0.900 255 L HN 0.274 nan 8.230 nan 0.000 0.436 256 S N 0.667 116.121 115.700 -0.409 0.000 2.372 256 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 256 S C 1.846 176.197 174.600 -0.415 0.000 1.044 256 S CA 2.004 59.763 58.200 -0.735 0.000 1.050 256 S CB -0.326 62.647 63.200 -0.378 0.000 0.901 256 S HN 0.502 nan 8.310 nan 0.000 0.447 257 N N 1.567 120.116 118.700 -0.251 0.000 2.149 257 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 257 N C 1.735 177.132 175.510 -0.188 0.000 1.019 257 N CA 1.339 54.274 53.050 -0.191 0.000 0.857 257 N CB -0.851 37.557 38.487 -0.131 0.000 0.997 257 N HN 0.418 nan 8.380 nan 0.000 0.426 258 L N 1.741 122.850 121.223 -0.190 0.000 2.012 258 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 258 L C 2.023 178.750 176.870 -0.239 0.000 1.073 258 L CA 1.361 56.094 54.840 -0.179 0.000 0.748 258 L CB -1.034 40.929 42.059 -0.160 0.000 0.891 258 L HN 0.111 nan 8.230 nan 0.000 0.431 259 L N -0.283 120.751 121.223 -0.315 0.000 2.046 259 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 259 L C 1.624 178.306 176.870 -0.314 0.000 1.077 259 L CA 1.015 55.652 54.840 -0.339 0.000 0.747 259 L CB -0.899 40.921 42.059 -0.399 0.000 0.896 259 L HN 0.600 nan 8.230 nan 0.000 0.432 260 G N 0.471 109.123 108.800 -0.246 0.000 2.164 260 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 260 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 260 G C -0.084 174.767 174.900 -0.082 0.000 1.031 260 G CA -0.446 44.591 45.100 -0.106 0.000 0.730 260 G HN 0.134 nan 8.290 nan 0.000 0.501 261 I N 0.631 121.020 120.570 -0.300 0.000 2.428 261 I HA 0.484 4.654 4.170 -0.000 0.000 0.279 261 I C 0.601 176.556 176.117 -0.270 0.000 1.040 261 I CA -0.744 60.253 61.300 -0.505 0.000 1.171 261 I CB 0.869 38.360 38.000 -0.848 0.000 1.312 261 I HN 0.108 nan 8.210 nan 0.000 0.470 262 R N 3.331 123.689 120.500 -0.237 0.000 2.540 262 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 262 R C 0.052 176.178 176.300 -0.290 0.000 0.980 262 R CA -0.784 55.154 56.100 -0.270 0.000 0.966 262 R CB 2.100 32.264 30.300 -0.226 0.000 1.106 262 R HN 0.401 nan 8.270 nan 0.000 0.480 263 K N 1.554 121.660 120.400 -0.491 0.000 2.368 263 K HA -0.016 4.303 4.320 -0.000 0.000 0.282 263 K C 0.860 177.335 176.600 -0.210 0.000 1.035 263 K CA 0.015 56.066 56.287 -0.394 0.000 0.973 263 K CB 0.771 32.923 32.500 -0.580 0.000 0.957 263 K HN 0.341 nan 8.250 nan 0.000 0.474 264 R N 2.351 122.794 120.500 -0.095 0.000 2.293 264 R HA -0.141 4.199 4.340 -0.000 0.000 0.219 264 R C 0.097 176.386 176.300 -0.019 0.000 1.091 264 R CA 1.603 57.685 56.100 -0.030 0.000 1.004 264 R CB 0.105 30.429 30.300 0.040 0.000 0.865 264 R HN 0.713 nan 8.270 nan 0.000 0.469 265 Q N -2.208 117.575 119.800 -0.029 0.000 3.449 265 Q HA 0.236 4.575 4.340 -0.000 0.000 0.272 265 Q C -2.261 173.690 176.000 -0.081 0.000 0.787 265 Q CA -1.526 54.269 55.803 -0.015 0.000 0.904 265 Q CB 1.288 30.066 28.738 0.066 0.000 1.536 265 Q HN -0.025 nan 8.270 nan 0.000 0.387 266 P HA -0.269 nan 4.420 nan 0.000 0.230 266 P C 0.528 177.613 177.300 -0.358 0.000 1.150 266 P CA 1.560 64.412 63.100 -0.413 0.000 0.933 266 P CB -0.223 31.102 31.700 -0.625 0.000 0.785 267 F N -0.010 119.910 119.950 -0.050 0.000 2.729 267 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 267 F C 1.384 177.167 175.800 -0.028 0.000 1.292 267 F CA 0.370 58.348 58.000 -0.037 0.000 1.450 267 F CB -0.787 38.200 39.000 -0.022 0.000 1.109 267 F HN 0.001 nan 8.300 nan 0.000 0.561 268 Q N 1.431 121.264 119.800 0.056 0.000 2.431 268 Q HA 0.109 4.449 4.340 -0.000 0.000 0.249 268 Q C -0.088 175.920 176.000 0.015 0.000 1.025 268 Q CA -0.315 55.519 55.803 0.052 0.000 0.835 268 Q CB 1.198 29.971 28.738 0.058 0.000 1.207 268 Q HN 0.431 nan 8.270 nan 0.000 0.490 269 E N 1.539 121.749 120.200 0.017 0.000 2.529 269 E HA 0.192 4.541 4.350 -0.000 0.000 0.259 269 E C -0.102 176.492 176.600 -0.010 0.000 0.966 269 E CA 0.558 56.949 56.400 -0.015 0.000 0.937 269 E CB 0.293 29.986 29.700 -0.011 0.000 0.923 269 E HN 0.776 nan 8.360 nan 0.000 0.468 270 G N 3.963 112.748 108.800 -0.026 0.000 3.226 270 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 270 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 270 G C -1.063 173.962 174.900 0.208 0.000 1.207 270 G CA -0.481 44.637 45.100 0.030 0.000 0.877 270 G HN 0.501 nan 8.290 nan 0.000 0.585 271 F N 3.736 123.699 119.950 0.021 0.000 2.809 271 F HA 0.525 5.052 4.527 -0.000 0.000 0.369 271 F C 0.450 176.361 175.800 0.186 0.000 1.225 271 F CA -1.020 57.062 58.000 0.137 0.000 1.201 271 F CB 0.726 39.811 39.000 0.142 0.000 1.527 271 F HN 0.411 nan 8.300 nan 0.000 0.565 272 R N 4.785 125.421 120.500 0.228 0.000 2.445 272 R HA 0.594 4.934 4.340 -0.000 0.000 0.308 272 R C -1.173 175.233 176.300 0.177 0.000 0.961 272 R CA -0.844 55.328 56.100 0.120 0.000 0.862 272 R CB 2.906 33.256 30.300 0.084 0.000 1.144 272 R HN 0.593 nan 8.270 nan 0.000 0.447 273 I N 3.013 123.678 120.570 0.158 0.000 2.476 273 I HA 0.256 4.426 4.170 -0.000 0.000 0.281 273 I C -0.370 175.874 176.117 0.213 0.000 1.040 273 I CA -0.135 61.310 61.300 0.241 0.000 1.094 273 I CB 1.506 39.578 38.000 0.120 0.000 1.219 273 I HN 0.731 nan 8.210 nan 0.000 0.450 274 T N 2.987 117.664 114.554 0.205 0.000 2.870 274 T HA 0.283 4.633 4.350 -0.000 0.000 0.277 274 T C 0.878 175.689 174.700 0.186 0.000 1.000 274 T CA -0.256 61.946 62.100 0.170 0.000 0.982 274 T CB 1.048 70.009 68.868 0.155 0.000 1.249 274 T HN 0.497 nan 8.240 nan 0.000 0.589 275 Y N 1.291 121.591 120.300 -0.001 0.000 2.030 275 Y HA -0.162 4.388 4.550 -0.000 0.000 0.274 275 Y C 2.275 178.192 175.900 0.028 0.000 1.153 275 Y CA 2.381 60.478 58.100 -0.005 0.000 1.115 275 Y CB -0.951 37.478 38.460 -0.051 0.000 0.969 275 Y HN 0.740 nan 8.280 nan 0.000 0.488 276 D N -0.073 120.360 120.400 0.055 0.000 2.239 276 D HA -0.218 4.422 4.640 -0.000 0.000 0.202 276 D C 1.485 177.758 176.300 -0.044 0.000 0.993 276 D CA 1.640 55.613 54.000 -0.045 0.000 0.874 276 D CB -0.213 40.600 40.800 0.022 0.000 0.922 276 D HN 0.527 nan 8.370 nan 0.000 0.464 277 D N 0.784 121.200 120.400 0.027 0.000 2.091 277 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 277 D C 1.276 177.648 176.300 0.121 0.000 0.980 277 D CA 0.201 54.252 54.000 0.086 0.000 0.831 277 D CB -0.171 40.745 40.800 0.194 0.000 0.987 277 D HN 0.228 nan 8.370 nan 0.000 0.460 278 L N 2.066 123.353 121.223 0.106 0.000 2.505 278 L HA 0.059 4.398 4.340 -0.000 0.000 0.275 278 L C 0.646 177.468 176.870 -0.080 0.000 1.264 278 L CA 0.178 55.060 54.840 0.069 0.000 1.148 278 L CB -0.417 41.693 42.059 0.084 0.000 1.377 278 L HN -0.034 nan 8.230 nan 0.000 0.442 279 E N 2.033 122.203 120.200 -0.050 0.000 2.214 279 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 279 E C 0.157 176.703 176.600 -0.090 0.000 0.977 279 E CA -0.430 55.910 56.400 -0.100 0.000 0.827 279 E CB 1.603 31.264 29.700 -0.065 0.000 1.130 279 E HN 0.532 nan 8.360 nan 0.000 0.394 280 G N 1.744 110.479 108.800 -0.108 0.000 2.920 280 G HA2 0.051 4.010 3.960 -0.000 0.000 0.210 280 G HA3 0.051 4.010 3.960 -0.000 0.000 0.210 280 G C 0.432 175.247 174.900 -0.142 0.000 0.806 280 G CA 0.204 45.237 45.100 -0.111 0.000 0.853 280 G HN 1.142 nan 8.290 nan 0.000 0.333 281 G N 0.673 109.344 108.800 -0.214 0.000 2.511 281 G HA2 0.123 4.083 3.960 -0.000 0.000 0.205 281 G HA3 0.123 4.083 3.960 -0.000 0.000 0.205 281 G C -0.313 174.462 174.900 -0.208 0.000 1.098 281 G CA 0.002 44.975 45.100 -0.211 0.000 0.812 281 G HN 1.106 nan 8.290 nan 0.000 0.497 282 N N 0.220 118.731 118.700 -0.314 0.000 2.479 282 N HA 0.566 5.306 4.740 -0.000 0.000 0.285 282 N C 0.780 176.135 175.510 -0.257 0.000 1.075 282 N CA -0.552 52.374 53.050 -0.207 0.000 0.967 282 N CB 1.234 39.631 38.487 -0.150 0.000 1.137 282 N HN 0.317 nan 8.380 nan 0.000 0.472 283 I N 2.815 123.307 120.570 -0.130 0.000 2.752 283 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 283 I C -1.882 174.281 176.117 0.076 0.000 1.180 283 I CA -0.993 60.249 61.300 -0.095 0.000 1.404 283 I CB 0.129 37.964 38.000 -0.275 0.000 1.389 283 I HN 0.267 nan 8.210 nan 0.000 0.549 284 P HA 0.065 nan 4.420 nan 0.000 0.270 284 P C -0.617 177.003 177.300 0.533 0.000 1.223 284 P CA -0.211 63.210 63.100 0.535 0.000 0.785 284 P CB 0.661 32.768 31.700 0.679 0.000 0.923 285 A N 2.466 125.552 122.820 0.443 0.000 2.302 285 A HA 0.415 4.735 4.320 -0.000 0.000 0.285 285 A C -0.134 177.560 177.584 0.183 0.000 1.105 285 A CA -0.573 51.669 52.037 0.341 0.000 0.816 285 A CB -0.249 18.901 19.000 0.251 0.000 1.067 285 A HN 0.490 nan 8.150 nan 0.000 0.489 286 L N 1.912 123.179 121.223 0.073 0.000 2.416 286 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 286 L C 0.500 177.346 176.870 -0.041 0.000 1.161 286 L CA -0.195 54.583 54.840 -0.105 0.000 0.845 286 L CB 0.588 42.549 42.059 -0.164 0.000 1.119 286 L HN 0.752 nan 8.230 nan 0.000 0.464 287 L N 2.684 123.859 121.223 -0.079 0.000 2.439 287 L HA 0.151 4.490 4.340 -0.000 0.000 0.269 287 L C 0.384 177.214 176.870 -0.068 0.000 1.179 287 L CA -0.311 54.479 54.840 -0.083 0.000 0.828 287 L CB 0.764 42.740 42.059 -0.139 0.000 1.106 287 L HN 0.562 nan 8.230 nan 0.000 0.467 288 D N 3.325 123.698 120.400 -0.044 0.000 2.342 288 D HA 0.033 4.672 4.640 -0.000 0.000 0.260 288 D C 1.085 177.386 176.300 0.002 0.000 1.278 288 D CA -0.041 53.945 54.000 -0.024 0.000 0.910 288 D CB 1.366 42.161 40.800 -0.009 0.000 1.079 288 D HN 0.491 nan 8.370 nan 0.000 0.496 289 V N 4.328 124.237 119.914 -0.008 0.000 2.261 289 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 289 V C 2.009 178.147 176.094 0.072 0.000 1.047 289 V CA 1.397 63.707 62.300 0.017 0.000 1.015 289 V CB -0.294 31.527 31.823 -0.002 0.000 0.642 289 V HN 0.539 nan 8.190 nan 0.000 0.446 290 D N 0.644 121.067 120.400 0.038 0.000 2.078 290 D HA -0.150 4.489 4.640 -0.000 0.000 0.193 290 D C 2.316 178.642 176.300 0.043 0.000 0.990 290 D CA 1.810 55.830 54.000 0.034 0.000 0.827 290 D CB -0.412 40.392 40.800 0.008 0.000 0.975 290 D HN 0.395 nan 8.370 nan 0.000 0.451 291 A N 0.663 123.506 122.820 0.038 0.000 1.915 291 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 291 A C 2.227 179.844 177.584 0.057 0.000 1.198 291 A CA 1.955 54.011 52.037 0.033 0.000 0.647 291 A CB -1.293 17.725 19.000 0.031 0.000 0.825 291 A HN 0.386 nan 8.150 nan 0.000 0.456 292 Y N -0.144 120.137 120.300 -0.032 0.000 2.133 292 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 292 Y C 2.747 178.632 175.900 -0.026 0.000 1.134 292 Y CA 2.298 60.380 58.100 -0.030 0.000 1.133 292 Y CB -0.285 38.155 38.460 -0.033 0.000 0.987 292 Y HN 0.302 nan 8.280 nan 0.000 0.502 293 Q N 0.219 120.086 119.800 0.110 0.000 2.030 293 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 293 Q C 2.546 178.509 176.000 -0.061 0.000 0.986 293 Q CA 1.654 57.466 55.803 0.014 0.000 0.843 293 Q CB -1.042 27.735 28.738 0.065 0.000 0.904 293 Q HN 0.616 nan 8.270 nan 0.000 0.420 294 A N 0.651 123.450 122.820 -0.034 0.000 2.032 294 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 294 A C 1.707 179.247 177.584 -0.072 0.000 1.165 294 A CA 1.282 53.293 52.037 -0.042 0.000 0.645 294 A CB -0.347 18.638 19.000 -0.025 0.000 0.807 294 A HN 0.307 nan 8.150 nan 0.000 0.453 295 S N -2.201 113.430 115.700 -0.115 0.000 2.686 295 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 295 S C -0.167 174.329 174.600 -0.173 0.000 1.194 295 S CA 0.050 58.166 58.200 -0.139 0.000 0.990 295 S CB 0.418 63.520 63.200 -0.163 0.000 1.029 295 S HN 0.986 nan 8.310 nan 0.000 0.560 296 L N 0.831 121.964 121.223 -0.151 0.000 2.869 296 L HA -0.022 4.318 4.340 -0.000 0.000 0.656 296 L C 0.338 177.156 176.870 -0.087 0.000 1.328 296 L CA 0.994 55.754 54.840 -0.134 0.000 1.185 296 L CB -1.662 40.292 42.059 -0.175 0.000 1.974 296 L HN 0.896 nan 8.230 nan 0.000 0.851 297 K N -1.018 119.340 120.400 -0.069 0.000 2.826 297 K HA 0.219 4.539 4.320 -0.000 0.000 0.195 297 K C 0.309 176.884 176.600 -0.042 0.000 1.516 297 K CA 0.267 56.524 56.287 -0.049 0.000 1.213 297 K CB 0.927 33.401 32.500 -0.044 0.000 1.762 297 K HN 0.406 nan 8.250 nan 0.000 0.583 345 A N 1.717 124.538 122.820 0.003 0.000 2.969 345 A HA 0.784 5.104 4.320 -0.000 0.000 0.328 345 A C 0.222 177.807 177.584 0.003 0.000 1.355 345 A CA 0.369 52.408 52.037 0.003 0.000 1.018 345 A CB -0.667 18.335 19.000 0.002 0.000 1.159 345 A HN 2.708 nan 8.150 nan 0.000 0.505 346 T N -0.318 114.238 114.554 0.003 0.000 3.866 346 T HA 0.584 4.933 4.350 -0.000 0.000 0.241 346 T C 0.851 175.554 174.700 0.004 0.000 1.017 346 T CA 0.851 62.953 62.100 0.003 0.000 1.300 346 T CB -0.386 68.484 68.868 0.004 0.000 0.968 346 T HN 2.086 nan 8.240 nan 0.000 0.595 347 R N -0.681 119.821 120.500 0.004 0.000 3.785 347 R HA -0.060 4.280 4.340 -0.000 0.000 0.476 347 R C 1.560 177.863 176.300 0.004 0.000 0.905 347 R CA 2.354 58.456 56.100 0.004 0.000 1.412 347 R CB -2.599 27.704 30.300 0.004 0.000 2.077 347 R HN 2.051 nan 8.270 nan 0.000 0.504 348 A N -0.549 122.273 122.820 0.004 0.000 2.337 348 A HA 0.550 4.870 4.320 -0.000 0.000 0.227 348 A C 2.068 179.654 177.584 0.004 0.000 1.259 348 A CA 1.516 53.555 52.037 0.004 0.000 0.870 348 A CB -0.519 18.483 19.000 0.004 0.000 0.927 348 A HN 1.610 nan 8.150 nan 0.000 0.497 349 E N -0.415 119.787 120.200 0.004 0.000 2.033 349 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 349 E C 1.857 178.458 176.600 0.003 0.000 0.979 349 E CA 1.586 57.988 56.400 0.003 0.000 0.802 349 E CB -0.938 28.763 29.700 0.003 0.000 0.763 349 E HN 0.839 nan 8.360 nan 0.000 0.449 350 E N 0.126 120.328 120.200 0.003 0.000 2.371 350 E HA 0.147 4.496 4.350 -0.000 0.000 0.194 350 E C 2.186 178.789 176.600 0.004 0.000 1.012 350 E CA 1.453 57.855 56.400 0.003 0.000 0.860 350 E CB -0.962 28.740 29.700 0.003 0.000 0.811 350 E HN 0.690 nan 8.360 nan 0.000 0.502 351 K N -0.106 120.297 120.400 0.005 0.000 2.366 351 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 351 K C 2.336 178.939 176.600 0.005 0.000 1.044 351 K CA 1.268 57.558 56.287 0.005 0.000 0.973 351 K CB -0.812 31.692 32.500 0.006 0.000 0.767 351 K HN 0.587 nan 8.250 nan 0.000 0.475 352 R N -0.095 120.408 120.500 0.004 0.000 2.359 352 R HA 0.670 5.010 4.340 -0.000 0.000 0.231 352 R C 1.892 178.194 176.300 0.004 0.000 0.913 352 R CA 1.039 57.141 56.100 0.004 0.000 1.075 352 R CB -0.593 29.709 30.300 0.004 0.000 1.087 352 R HN 0.692 nan 8.270 nan 0.000 0.515 353 A N -1.539 121.283 122.820 0.003 0.000 2.427 353 A HA 0.462 4.782 4.320 -0.000 0.000 0.225 353 A C 1.791 179.377 177.584 0.003 0.000 1.257 353 A CA 0.907 52.946 52.037 0.003 0.000 0.985 353 A CB 0.451 19.452 19.000 0.002 0.000 1.136 353 A HN 0.561 nan 8.150 nan 0.000 0.538 354 E N -0.466 119.736 120.200 0.004 0.000 2.452 354 E HA 0.510 4.860 4.350 -0.000 0.000 0.197 354 E C 1.642 178.247 176.600 0.007 0.000 1.022 354 E CA 1.035 57.438 56.400 0.005 0.000 0.890 354 E CB -0.382 29.321 29.700 0.005 0.000 0.918 354 E HN 0.850 nan 8.360 nan 0.000 0.496 355 A N 0.023 122.847 122.820 0.007 0.000 2.147 355 A HA 0.487 4.807 4.320 -0.000 0.000 0.211 355 A C 1.661 179.250 177.584 0.008 0.000 1.160 355 A CA 1.220 53.262 52.037 0.009 0.000 0.781 355 A CB -0.057 18.948 19.000 0.008 0.000 0.842 355 A HN 0.613 nan 8.150 nan 0.000 0.475 374 Q N 0.215 120.005 119.800 -0.016 0.000 1.882 374 Q HA 0.132 4.472 4.340 -0.000 0.000 0.188 374 Q C -0.375 175.611 176.000 -0.023 0.000 0.795 374 Q CA 0.100 55.890 55.803 -0.021 0.000 0.932 374 Q CB 0.905 29.630 28.738 -0.021 0.000 1.239 374 Q HN 0.622 nan 8.270 nan 0.000 0.406 375 K N 0.789 121.178 120.400 -0.018 0.000 2.604 375 K HA -0.072 4.247 4.320 -0.000 0.000 0.277 375 K C -0.287 176.299 176.600 -0.023 0.000 0.966 375 K CA 0.737 57.014 56.287 -0.016 0.000 0.991 375 K CB 0.515 33.008 32.500 -0.012 0.000 0.865 375 K HN -0.165 nan 8.250 nan 0.000 0.511 376 K N 0.960 121.352 120.400 -0.014 0.000 2.185 376 K HA 0.217 4.537 4.320 -0.000 0.000 0.240 376 K C -1.753 174.852 176.600 0.009 0.000 0.983 376 K CA -2.106 54.165 56.287 -0.027 0.000 0.873 376 K CB 1.134 33.619 32.500 -0.025 0.000 1.118 376 K HN 0.504 nan 8.250 nan 0.000 0.441 377 P HA -0.088 nan 4.420 nan 0.000 0.239 377 P C 1.091 178.480 177.300 0.147 0.000 1.184 377 P CA 0.475 63.605 63.100 0.051 0.000 0.760 377 P CB 0.128 31.835 31.700 0.013 0.000 0.884 378 V N 1.831 121.877 119.914 0.220 0.000 2.239 378 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 378 V C 2.639 178.758 176.094 0.041 0.000 1.037 378 V CA 2.339 64.738 62.300 0.165 0.000 1.012 378 V CB -1.240 30.649 31.823 0.110 0.000 0.650 378 V HN 0.037 nan 8.190 nan 0.000 0.467 379 I N -0.875 119.702 120.570 0.013 0.000 2.310 379 I HA -0.358 3.812 4.170 -0.000 0.000 0.256 379 I C 1.417 177.523 176.117 -0.019 0.000 1.060 379 I CA 1.464 62.755 61.300 -0.017 0.000 1.362 379 I CB -0.607 37.385 38.000 -0.015 0.000 1.044 379 I HN 0.284 nan 8.210 nan 0.000 0.443 380 K N 3.302 123.700 120.400 -0.002 0.000 2.307 380 K HA 0.070 4.390 4.320 -0.000 0.000 0.285 380 K C -2.155 174.433 176.600 -0.019 0.000 1.073 380 K CA -1.290 54.992 56.287 -0.009 0.000 0.996 380 K CB 0.351 32.851 32.500 0.001 0.000 0.994 380 K HN 0.061 nan 8.250 nan 0.000 0.452 381 P HA 0.048 nan 4.420 nan 0.000 0.297 381 P C -0.411 176.873 177.300 -0.027 0.000 1.319 381 P CA -0.762 62.328 63.100 -0.017 0.000 0.810 381 P CB 0.979 32.679 31.700 -0.000 0.000 0.947 382 L N 3.913 125.110 121.223 -0.043 0.000 2.536 382 L HA -0.048 4.292 4.340 -0.000 0.000 0.294 382 L C 1.387 178.168 176.870 -0.148 0.000 1.257 382 L CA 1.705 56.482 54.840 -0.105 0.000 0.850 382 L CB -0.422 41.556 42.059 -0.135 0.000 1.105 382 L HN 0.468 nan 8.230 nan 0.000 0.517 383 T N 1.599 116.019 114.554 -0.224 0.000 2.987 383 T HA 0.272 4.622 4.350 -0.000 0.000 0.248 383 T C -0.081 174.377 174.700 -0.403 0.000 0.997 383 T CA 0.088 62.058 62.100 -0.216 0.000 1.013 383 T CB 0.390 69.189 68.868 -0.114 0.000 1.077 383 T HN 0.630 nan 8.240 nan 0.000 0.483 384 E N 0.181 120.097 120.200 -0.474 0.000 2.458 384 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 384 E C -1.793 174.562 176.600 -0.408 0.000 1.004 384 E CA -0.809 55.313 56.400 -0.463 0.000 0.823 384 E CB 1.899 31.497 29.700 -0.169 0.000 1.396 384 E HN -0.076 nan 8.360 nan 0.000 0.463 385 D N -0.198 120.090 120.400 -0.187 0.000 2.671 385 D HA 0.232 4.871 4.640 -0.000 0.000 0.232 385 D C -1.052 175.259 176.300 0.019 0.000 1.114 385 D CA -0.501 53.467 54.000 -0.053 0.000 0.858 385 D CB 1.977 42.838 40.800 0.101 0.000 1.544 385 D HN 0.380 nan 8.370 nan 0.000 0.471 386 S N 2.439 118.150 115.700 0.017 0.000 4.273 386 S HA -0.191 4.279 4.470 -0.000 0.000 0.512 386 S C 0.461 175.089 174.600 0.047 0.000 1.063 386 S CA 0.923 59.139 58.200 0.026 0.000 0.904 386 S CB -0.142 63.077 63.200 0.032 0.000 0.778 386 S HN 0.610 nan 8.310 nan 0.000 0.467 387 K N 0.420 120.842 120.400 0.038 0.000 3.424 387 K HA -0.150 4.169 4.320 -0.000 0.000 0.297 387 K C -0.488 176.146 176.600 0.056 0.000 1.365 387 K CA 0.646 56.964 56.287 0.051 0.000 0.889 387 K CB -1.383 31.159 32.500 0.071 0.000 1.455 387 K HN 0.818 nan 8.250 nan 0.000 0.483 388 K N 0.871 121.291 120.400 0.033 0.000 4.789 388 K HA -0.268 4.052 4.320 -0.000 0.000 0.290 388 K C -0.690 175.937 176.600 0.045 0.000 0.798 388 K CA 1.161 57.458 56.287 0.017 0.000 0.860 388 K CB -0.902 31.603 32.500 0.008 0.000 1.852 388 K HN 0.319 nan 8.250 nan 0.000 0.413 389 R N 1.241 121.784 120.500 0.073 0.000 2.229 389 R HA 0.237 4.577 4.340 -0.000 0.000 0.328 389 R C -0.094 176.283 176.300 0.128 0.000 1.009 389 R CA -0.688 55.489 56.100 0.128 0.000 0.864 389 R CB 1.402 31.827 30.300 0.207 0.000 1.085 389 R HN 0.156 nan 8.270 nan 0.000 0.453 390 S N 2.288 118.048 115.700 0.099 0.000 2.549 390 S HA 0.003 4.472 4.470 -0.000 0.000 0.286 390 S C 0.028 174.751 174.600 0.205 0.000 1.314 390 S CA -0.122 58.127 58.200 0.082 0.000 1.062 390 S CB 0.225 63.446 63.200 0.034 0.000 0.865 390 S HN 0.490 nan 8.310 nan 0.000 0.498 391 Y N 1.781 122.026 120.300 -0.092 0.000 2.532 391 Y HA 0.195 4.745 4.550 -0.000 0.000 0.283 391 Y C 0.719 176.445 175.900 -0.289 0.000 1.181 391 Y CA -1.488 56.508 58.100 -0.174 0.000 1.256 391 Y CB -1.166 37.256 38.460 -0.062 0.000 1.112 391 Y HN 0.654 nan 8.280 nan 0.000 0.521 392 N N 1.224 119.881 118.700 -0.070 0.000 2.664 392 N HA -0.218 4.522 4.740 -0.000 0.000 0.296 392 N C -1.237 174.225 175.510 -0.080 0.000 1.153 392 N CA 0.425 53.406 53.050 -0.115 0.000 0.765 392 N CB -0.638 37.712 38.487 -0.228 0.000 0.962 392 N HN 0.126 nan 8.380 nan 0.000 0.564 393 L N 1.853 123.073 121.223 -0.005 0.000 2.312 393 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 393 L C 2.079 178.970 176.870 0.036 0.000 1.070 393 L CA -0.252 54.608 54.840 0.033 0.000 0.805 393 L CB 0.821 42.911 42.059 0.051 0.000 1.174 393 L HN 0.402 nan 8.230 nan 0.000 0.434 394 I N 0.443 121.052 120.570 0.065 0.000 2.053 394 I HA -0.287 3.883 4.170 -0.000 0.000 0.236 394 I C 0.826 176.970 176.117 0.045 0.000 1.038 394 I CA 1.551 62.892 61.300 0.067 0.000 1.304 394 I CB 0.359 38.419 38.000 0.101 0.000 1.023 394 I HN 0.668 nan 8.210 nan 0.000 0.395 395 S N 0.449 116.172 115.700 0.037 0.000 2.704 395 S HA 0.204 4.674 4.470 -0.000 0.000 0.305 395 S C 0.539 175.145 174.600 0.011 0.000 1.107 395 S CA -0.235 57.977 58.200 0.020 0.000 0.993 395 S CB 1.544 64.751 63.200 0.012 0.000 1.110 395 S HN 0.566 nan 8.310 nan 0.000 0.534 396 N N 0.854 119.557 118.700 0.004 0.000 2.571 396 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 396 N C 0.428 175.933 175.510 -0.008 0.000 1.154 396 N CA 0.700 53.748 53.050 -0.002 0.000 0.907 396 N CB -0.001 38.484 38.487 -0.004 0.000 0.977 396 N HN 0.534 nan 8.380 nan 0.000 0.449 397 D N 0.403 120.797 120.400 -0.010 0.000 2.844 397 D HA 0.091 4.730 4.640 -0.000 0.000 0.271 397 D C -0.274 176.004 176.300 -0.037 0.000 1.386 397 D CA 0.209 54.196 54.000 -0.023 0.000 1.053 397 D CB -0.030 40.757 40.800 -0.021 0.000 1.107 397 D HN 0.027 nan 8.370 nan 0.000 0.395 398 S N 0.201 115.876 115.700 -0.042 0.000 2.593 398 S HA -0.061 4.409 4.470 -0.000 0.000 0.303 398 S C 1.238 175.787 174.600 -0.083 0.000 1.267 398 S CA 0.722 58.872 58.200 -0.084 0.000 1.047 398 S CB 0.746 63.922 63.200 -0.039 0.000 0.777 398 S HN 0.468 nan 8.310 nan 0.000 0.498 399 T N 0.015 114.446 114.554 -0.205 0.000 3.148 399 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 399 T C 0.175 174.922 174.700 0.079 0.000 1.134 399 T CA 0.246 62.270 62.100 -0.126 0.000 1.051 399 T CB -0.461 68.280 68.868 -0.211 0.000 0.959 399 T HN 0.469 nan 8.240 nan 0.000 0.525 400 F N 2.763 122.767 119.950 0.089 0.000 2.420 400 F HA 0.430 4.957 4.527 -0.000 0.000 0.342 400 F C 1.273 177.116 175.800 0.071 0.000 1.113 400 F CA -1.493 56.565 58.000 0.095 0.000 1.059 400 F CB 1.393 40.440 39.000 0.077 0.000 1.128 400 F HN 0.006 nan 8.300 nan 0.000 0.475 401 T N -0.263 114.457 114.554 0.276 0.000 2.849 401 T HA 0.122 4.472 4.350 -0.000 0.000 0.284 401 T C 0.693 175.440 174.700 0.079 0.000 1.004 401 T CA -0.563 61.602 62.100 0.109 0.000 1.021 401 T CB 1.434 70.314 68.868 0.020 0.000 1.013 401 T HN 0.726 nan 8.240 nan 0.000 0.527 402 Q N -0.156 119.642 119.800 -0.003 0.000 2.297 402 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 402 Q C -0.117 176.007 176.000 0.207 0.000 0.962 402 Q CA 0.583 56.443 55.803 0.094 0.000 0.879 402 Q CB -0.159 28.595 28.738 0.027 0.000 0.947 402 Q HN 0.701 nan 8.270 nan 0.000 0.462 403 Y N 1.482 121.777 120.300 -0.008 0.000 2.632 403 Y HA 0.005 4.555 4.550 -0.000 0.000 0.329 403 Y C 0.415 176.287 175.900 -0.047 0.000 1.174 403 Y CA -0.339 57.710 58.100 -0.084 0.000 1.469 403 Y CB 0.348 38.660 38.460 -0.247 0.000 1.242 403 Y HN -0.008 nan 8.280 nan 0.000 0.540 404 R N 2.255 122.870 120.500 0.192 0.000 2.494 404 R HA 0.338 4.677 4.340 -0.000 0.000 0.305 404 R C -0.755 175.561 176.300 0.027 0.000 0.959 404 R CA -0.677 55.475 56.100 0.087 0.000 0.864 404 R CB 2.026 32.391 30.300 0.107 0.000 1.159 404 R HN 0.480 nan 8.270 nan 0.000 0.446 405 S N 1.506 117.214 115.700 0.013 0.000 2.475 405 S HA 0.131 4.601 4.470 -0.000 0.000 0.298 405 S C 0.418 175.117 174.600 0.165 0.000 1.119 405 S CA -0.755 57.503 58.200 0.097 0.000 1.085 405 S CB 0.732 64.023 63.200 0.152 0.000 1.028 405 S HN 0.712 nan 8.310 nan 0.000 0.489 406 W N 5.447 126.808 121.300 0.100 0.000 2.353 406 W HA -0.151 4.509 4.660 -0.000 0.000 0.319 406 W C 1.656 178.257 176.519 0.137 0.000 1.207 406 W CA 1.818 59.225 57.345 0.103 0.000 1.291 406 W CB -0.989 28.526 29.460 0.091 0.000 1.159 406 W HN 0.971 nan 8.180 nan 0.000 0.478 407 Y N 0.774 121.060 120.300 -0.024 0.000 2.062 407 Y HA -0.379 4.171 4.550 -0.000 0.000 0.276 407 Y C 2.356 178.095 175.900 -0.268 0.000 1.189 407 Y CA 2.791 60.732 58.100 -0.265 0.000 1.130 407 Y CB -1.163 37.331 38.460 0.057 0.000 0.959 407 Y HN -0.003 nan 8.280 nan 0.000 0.499 408 L N -0.128 121.118 121.223 0.037 0.000 1.990 408 L HA -0.275 4.064 4.340 -0.000 0.000 0.213 408 L C 2.724 179.519 176.870 -0.126 0.000 1.072 408 L CA 2.172 57.043 54.840 0.053 0.000 0.755 408 L CB -1.586 40.523 42.059 0.084 0.000 0.889 408 L HN 0.365 nan 8.230 nan 0.000 0.432 409 A N -1.450 121.259 122.820 -0.186 0.000 1.842 409 A HA -0.345 3.975 4.320 -0.000 0.000 0.217 409 A C 2.300 179.684 177.584 -0.332 0.000 1.206 409 A CA 2.101 54.013 52.037 -0.208 0.000 0.630 409 A CB -1.382 17.532 19.000 -0.143 0.000 0.839 409 A HN 0.480 nan 8.150 nan 0.000 0.447 410 Y N 1.386 121.260 120.300 -0.711 0.000 2.062 410 Y HA -0.309 4.241 4.550 -0.000 0.000 0.276 410 Y C 2.377 177.885 175.900 -0.653 0.000 1.189 410 Y CA 2.595 60.236 58.100 -0.765 0.000 1.130 410 Y CB -0.222 37.450 38.460 -1.313 0.000 0.959 410 Y HN 0.386 nan 8.280 nan 0.000 0.499 411 N N -1.831 116.427 118.700 -0.738 0.000 2.333 411 N HA -0.121 4.619 4.740 -0.000 0.000 0.178 411 N C 1.257 176.234 175.510 -0.889 0.000 1.018 411 N CA 1.527 54.024 53.050 -0.922 0.000 0.882 411 N CB -0.249 37.444 38.487 -1.322 0.000 0.984 411 N HN 0.499 nan 8.380 nan 0.000 0.434 412 Y N 0.002 120.092 120.300 -0.349 0.000 2.535 412 Y HA 0.332 4.882 4.550 -0.000 0.000 0.264 412 Y C 1.599 177.361 175.900 -0.230 0.000 1.087 412 Y CA -0.459 57.478 58.100 -0.272 0.000 1.285 412 Y CB 0.440 38.740 38.460 -0.267 0.000 1.200 412 Y HN -0.128 nan 8.280 nan 0.000 0.514 413 G N 0.376 109.112 108.800 -0.108 0.000 2.348 413 G HA2 0.133 4.093 3.960 -0.000 0.000 0.312 413 G HA3 0.133 4.093 3.960 -0.000 0.000 0.312 413 G C -0.908 173.920 174.900 -0.120 0.000 1.126 413 G CA -0.442 44.598 45.100 -0.100 0.000 0.865 413 G HN 0.096 nan 8.290 nan 0.000 0.474 414 D N 2.283 122.632 120.400 -0.085 0.000 7.547 414 D HA -0.129 4.511 4.640 -0.000 0.000 0.125 414 D C -1.213 175.024 176.300 -0.105 0.000 1.148 414 D CA -0.258 53.695 54.000 -0.078 0.000 0.811 414 D CB 0.901 41.673 40.800 -0.047 0.000 1.599 414 D HN 0.075 nan 8.370 nan 0.000 0.920 415 P HA -0.091 nan 4.420 nan 0.000 0.219 415 P C 1.005 178.246 177.300 -0.098 0.000 1.150 415 P CA 1.062 64.061 63.100 -0.169 0.000 0.814 415 P CB 0.194 31.781 31.700 -0.187 0.000 0.787 416 Q N -2.075 117.689 119.800 -0.060 0.000 2.451 416 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 416 Q C 1.085 177.086 176.000 0.002 0.000 0.947 416 Q CA 0.979 56.767 55.803 -0.025 0.000 0.937 416 Q CB -0.004 28.720 28.738 -0.023 0.000 1.025 416 Q HN 0.201 nan 8.270 nan 0.000 0.511 417 T N -1.216 113.339 114.554 0.002 0.000 3.057 417 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 417 T C 0.859 175.595 174.700 0.060 0.000 0.965 417 T CA 0.270 62.385 62.100 0.025 0.000 0.978 417 T CB 0.314 69.184 68.868 0.004 0.000 1.169 417 T HN 0.365 nan 8.240 nan 0.000 0.489 418 G N 1.105 109.924 108.800 0.032 0.000 2.518 418 G HA2 0.236 4.196 3.960 -0.000 0.000 0.284 418 G HA3 0.236 4.196 3.960 -0.000 0.000 0.284 418 G C 0.993 176.018 174.900 0.208 0.000 1.362 418 G CA -0.336 44.802 45.100 0.063 0.000 1.065 418 G HN 0.340 nan 8.290 nan 0.000 0.561 419 I N -0.581 120.136 120.570 0.246 0.000 2.493 419 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 419 I C 2.826 179.041 176.117 0.162 0.000 1.160 419 I CA 0.933 62.481 61.300 0.414 0.000 1.445 419 I CB -0.240 38.018 38.000 0.430 0.000 1.086 419 I HN 0.476 nan 8.210 nan 0.000 0.433 420 R N 1.133 121.612 120.500 -0.035 0.000 2.226 420 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 420 R C 2.285 178.533 176.300 -0.085 0.000 1.161 420 R CA 1.810 57.703 56.100 -0.346 0.000 0.997 420 R CB -0.323 29.579 30.300 -0.663 0.000 0.870 420 R HN 0.364 nan 8.270 nan 0.000 0.465 421 S N -0.235 115.508 115.700 0.072 0.000 2.317 421 S HA -0.097 4.373 4.470 -0.000 0.000 0.212 421 S C 1.534 176.268 174.600 0.224 0.000 1.030 421 S CA 0.875 59.165 58.200 0.149 0.000 0.970 421 S CB -0.489 62.837 63.200 0.209 0.000 0.928 421 S HN 0.674 nan 8.310 nan 0.000 0.451 422 W N 2.033 123.403 121.300 0.117 0.000 3.256 422 W HA 0.390 5.050 4.660 -0.000 0.000 0.269 422 W C 0.487 177.117 176.519 0.185 0.000 1.310 422 W CA 0.155 57.579 57.345 0.132 0.000 1.673 422 W CB -1.750 27.786 29.460 0.126 0.000 1.115 422 W HN 0.275 nan 8.180 nan 0.000 0.686 423 T N 1.443 115.776 114.554 -0.369 0.000 2.888 423 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 423 T C -1.569 173.159 174.700 0.046 0.000 1.063 423 T CA -0.515 61.401 62.100 -0.307 0.000 1.010 423 T CB 1.796 70.425 68.868 -0.398 0.000 1.214 423 T HN -0.029 nan 8.240 nan 0.000 0.533 424 L N 3.089 124.304 121.223 -0.012 0.000 2.438 424 L HA 0.714 5.054 4.340 -0.000 0.000 0.270 424 L C -1.558 175.228 176.870 -0.140 0.000 0.972 424 L CA -0.880 53.967 54.840 0.012 0.000 0.831 424 L CB 1.632 43.686 42.059 -0.009 0.000 1.273 424 L HN 0.592 nan 8.230 nan 0.000 0.405 425 L N 6.386 127.414 121.223 -0.325 0.000 2.319 425 L HA 0.745 5.085 4.340 -0.000 0.000 0.280 425 L C -0.462 176.355 176.870 -0.089 0.000 1.099 425 L CA 0.143 54.799 54.840 -0.308 0.000 0.828 425 L CB 0.192 41.865 42.059 -0.643 0.000 1.150 425 L HN 0.920 nan 8.230 nan 0.000 0.442 426 C N 0.280 119.585 119.300 0.008 0.000 3.321 426 C HA 0.569 5.028 4.460 -0.000 0.000 0.329 426 C C 0.337 175.415 174.990 0.146 0.000 1.394 426 C CA -0.982 58.074 59.018 0.064 0.000 1.291 426 C CB 0.767 28.509 27.740 0.003 0.000 1.606 426 C HN 0.813 nan 8.230 nan 0.000 0.463 427 T N 3.414 118.017 114.554 0.083 0.000 2.946 427 T HA 0.166 4.516 4.350 -0.000 0.000 0.312 427 T C -1.361 173.331 174.700 -0.014 0.000 1.066 427 T CA 0.542 62.671 62.100 0.047 0.000 1.138 427 T CB 0.298 69.176 68.868 0.017 0.000 1.014 427 T HN 0.679 nan 8.240 nan 0.000 0.544 428 P HA -0.121 nan 4.420 nan 0.000 0.205 428 P C 0.110 177.355 177.300 -0.091 0.000 1.181 428 P CA 1.094 64.121 63.100 -0.122 0.000 0.933 428 P CB 0.062 31.675 31.700 -0.144 0.000 0.775 429 D N -1.890 118.472 120.400 -0.064 0.000 5.036 429 D HA -0.109 4.531 4.640 -0.000 0.000 0.231 429 D C 0.661 176.931 176.300 -0.051 0.000 1.396 429 D CA 0.509 54.481 54.000 -0.047 0.000 1.180 429 D CB -0.452 40.319 40.800 -0.048 0.000 0.614 429 D HN 0.060 nan 8.370 nan 0.000 0.300 430 V N 2.691 122.587 119.914 -0.031 0.000 2.379 430 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 430 V C 2.725 178.802 176.094 -0.029 0.000 1.044 430 V CA 2.901 65.183 62.300 -0.030 0.000 1.036 430 V CB -1.305 30.513 31.823 -0.008 0.000 0.664 430 V HN 0.835 nan 8.190 nan 0.000 0.453 431 T N -2.673 111.870 114.554 -0.017 0.000 2.882 431 T HA -0.352 3.998 4.350 -0.000 0.000 0.268 431 T C 1.418 176.106 174.700 -0.020 0.000 1.104 431 T CA 1.658 63.748 62.100 -0.016 0.000 1.118 431 T CB -1.417 67.453 68.868 0.005 0.000 0.831 431 T HN 1.169 nan 8.240 nan 0.000 0.529 432 C N -0.355 118.927 119.300 -0.030 0.000 4.933 432 C HA 0.100 4.560 4.460 -0.000 0.000 0.249 432 C C 1.145 176.117 174.990 -0.031 0.000 1.406 432 C CA 0.522 59.520 59.018 -0.034 0.000 1.505 432 C CB -2.107 25.627 27.740 -0.010 0.000 1.870 432 C HN 1.832 nan 8.230 nan 0.000 0.651 433 G N 0.010 108.796 108.800 -0.024 0.000 2.693 433 G HA2 0.365 4.324 3.960 -0.000 0.000 0.290 433 G HA3 0.365 4.324 3.960 -0.000 0.000 0.290 433 G C -0.507 174.391 174.900 -0.004 0.000 1.378 433 G CA 0.016 45.102 45.100 -0.023 0.000 1.120 433 G HN 0.859 nan 8.290 nan 0.000 0.609 434 S N 2.484 118.183 115.700 -0.002 0.000 2.571 434 S HA 0.302 4.771 4.470 -0.000 0.000 0.297 434 S C 0.376 174.987 174.600 0.018 0.000 1.234 434 S CA 0.059 58.268 58.200 0.016 0.000 1.120 434 S CB 0.831 64.038 63.200 0.012 0.000 0.923 434 S HN 0.548 nan 8.310 nan 0.000 0.504 435 E N 2.537 122.751 120.200 0.023 0.000 2.235 435 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 435 E C 0.120 176.726 176.600 0.009 0.000 0.940 435 E CA -0.823 55.584 56.400 0.013 0.000 0.819 435 E CB 1.174 30.881 29.700 0.013 0.000 1.206 435 E HN 0.665 nan 8.360 nan 0.000 0.409 436 Q N 0.131 119.915 119.800 -0.026 0.000 2.252 436 Q HA 0.642 4.982 4.340 -0.000 0.000 0.256 436 Q C -0.285 175.604 176.000 -0.184 0.000 1.020 436 Q CA -0.968 54.812 55.803 -0.038 0.000 0.913 436 Q CB 1.320 30.076 28.738 0.031 0.000 1.286 436 Q HN 0.262 nan 8.270 nan 0.000 0.480 437 V N -2.228 117.599 119.914 -0.146 0.000 3.001 437 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 437 V C -1.188 174.856 176.094 -0.083 0.000 1.099 437 V CA -1.079 61.081 62.300 -0.233 0.000 0.989 437 V CB 1.646 33.383 31.823 -0.143 0.000 1.040 437 V HN 0.792 nan 8.190 nan 0.000 0.434 438 Y N 0.078 120.386 120.300 0.012 0.000 2.350 438 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 438 Y C -0.608 175.304 175.900 0.021 0.000 0.961 438 Y CA -0.713 57.435 58.100 0.079 0.000 1.100 438 Y CB 1.799 40.337 38.460 0.129 0.000 1.179 438 Y HN 0.701 nan 8.280 nan 0.000 0.454 439 W N 1.841 123.238 121.300 0.161 0.000 2.215 439 W HA 0.565 5.224 4.660 -0.000 0.000 0.342 439 W C -0.477 176.070 176.519 0.045 0.000 1.237 439 W CA -0.094 57.280 57.345 0.048 0.000 1.283 439 W CB 1.395 30.781 29.460 -0.124 0.000 1.131 439 W HN 0.341 nan 8.180 nan 0.000 0.606 440 S N 1.524 117.407 115.700 0.306 0.000 2.562 440 S HA 0.511 4.981 4.470 -0.000 0.000 0.274 440 S C -1.048 173.586 174.600 0.056 0.000 1.160 440 S CA -0.937 57.361 58.200 0.163 0.000 0.933 440 S CB 0.638 63.984 63.200 0.243 0.000 1.100 440 S HN 0.437 nan 8.310 nan 0.000 0.468 441 L N 2.122 123.321 121.223 -0.041 0.000 2.913 441 L HA 0.308 4.648 4.340 -0.000 0.000 0.283 441 L C -2.133 174.635 176.870 -0.170 0.000 1.336 441 L CA -1.927 52.851 54.840 -0.104 0.000 0.815 441 L CB 0.796 42.809 42.059 -0.076 0.000 1.188 441 L HN 0.389 nan 8.230 nan 0.000 0.551 442 P HA -0.254 nan 4.420 nan 0.000 0.222 442 P C 0.769 177.934 177.300 -0.226 0.000 1.155 442 P CA 1.616 64.515 63.100 -0.334 0.000 0.890 442 P CB 0.206 31.445 31.700 -0.768 0.000 0.790 443 D N -2.451 117.819 120.400 -0.217 0.000 2.355 443 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 443 D C 1.494 177.730 176.300 -0.107 0.000 1.004 443 D CA 0.660 54.574 54.000 -0.144 0.000 0.880 443 D CB 0.081 40.800 40.800 -0.135 0.000 0.911 443 D HN 0.291 nan 8.370 nan 0.000 0.528 444 M N -0.655 118.880 119.600 -0.109 0.000 2.231 444 M HA 0.172 4.651 4.480 -0.000 0.000 0.347 444 M C -0.908 175.345 176.300 -0.078 0.000 0.901 444 M CA 0.244 55.490 55.300 -0.090 0.000 1.064 444 M CB 1.011 33.556 32.600 -0.092 0.000 1.861 444 M HN -0.250 nan 8.290 nan 0.000 0.638 445 M N 1.213 120.766 119.600 -0.078 0.000 2.378 445 M HA 0.348 4.827 4.480 -0.000 0.000 0.289 445 M C -0.893 175.373 176.300 -0.057 0.000 1.136 445 M CA -0.511 54.751 55.300 -0.063 0.000 0.917 445 M CB 2.557 35.113 32.600 -0.073 0.000 1.669 445 M HN -0.017 nan 8.290 nan 0.000 0.461 446 Q N 1.931 121.710 119.800 -0.036 0.000 2.315 446 Q HA -0.009 4.331 4.340 -0.000 0.000 0.289 446 Q C -0.762 175.207 176.000 -0.052 0.000 1.044 446 Q CA 0.627 56.414 55.803 -0.028 0.000 0.920 446 Q CB 0.569 29.303 28.738 -0.007 0.000 1.214 446 Q HN 0.363 nan 8.270 nan 0.000 0.392 447 D N 6.628 127.007 120.400 -0.034 0.000 2.348 447 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 447 D C -2.192 174.067 176.300 -0.068 0.000 1.296 447 D CA -1.146 52.830 54.000 -0.040 0.000 0.931 447 D CB 0.232 41.058 40.800 0.044 0.000 1.067 447 D HN 0.302 nan 8.370 nan 0.000 0.503 448 P HA -0.154 nan 4.420 nan 0.000 0.263 448 P C 1.242 178.491 177.300 -0.085 0.000 1.162 448 P CA -0.119 62.847 63.100 -0.224 0.000 0.758 448 P CB 0.696 32.114 31.700 -0.470 0.000 0.773 449 V N 2.477 122.375 119.914 -0.027 0.000 2.445 449 V HA -0.434 3.686 4.120 -0.000 0.000 0.191 449 V C 2.188 178.351 176.094 0.114 0.000 0.905 449 V CA 3.099 65.423 62.300 0.040 0.000 1.297 449 V CB -2.428 29.419 31.823 0.041 0.000 0.958 449 V HN 0.861 nan 8.190 nan 0.000 0.491 450 T N -2.693 111.977 114.554 0.193 0.000 3.148 450 T HA 0.155 4.504 4.350 -0.000 0.000 0.253 450 T C 0.211 175.051 174.700 0.233 0.000 1.134 450 T CA 0.014 62.220 62.100 0.177 0.000 1.051 450 T CB -0.481 68.458 68.868 0.118 0.000 0.959 450 T HN 0.165 nan 8.240 nan 0.000 0.525 451 F N 2.656 122.605 119.950 -0.003 0.000 2.529 451 F HA 0.428 4.955 4.527 -0.000 0.000 0.365 451 F C 1.055 176.864 175.800 0.015 0.000 1.102 451 F CA -1.412 56.592 58.000 0.007 0.000 1.271 451 F CB 0.358 39.364 39.000 0.009 0.000 1.120 451 F HN 0.050 nan 8.300 nan 0.000 0.579 452 R N 1.241 121.819 120.500 0.130 0.000 2.459 452 R HA 0.380 4.720 4.340 -0.000 0.000 0.281 452 R C -0.231 176.146 176.300 0.128 0.000 1.050 452 R CA -0.397 55.758 56.100 0.091 0.000 1.055 452 R CB 1.022 31.341 30.300 0.031 0.000 1.045 452 R HN 0.673 nan 8.270 nan 0.000 0.495 453 S N 1.606 117.369 115.700 0.105 0.000 2.513 453 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 453 S C -0.509 174.159 174.600 0.113 0.000 1.254 453 S CA -0.096 58.171 58.200 0.111 0.000 1.053 453 S CB 1.046 64.291 63.200 0.075 0.000 0.958 453 S HN 0.670 nan 8.310 nan 0.000 0.491 454 T N 1.523 116.176 114.554 0.166 0.000 2.645 454 T HA 0.523 4.872 4.350 -0.000 0.000 0.300 454 T C 0.118 174.974 174.700 0.260 0.000 1.210 454 T CA 0.085 62.284 62.100 0.164 0.000 1.034 454 T CB 0.798 69.740 68.868 0.123 0.000 1.537 454 T HN 0.671 nan 8.240 nan 0.000 0.492 455 S N -0.268 115.561 115.700 0.215 0.000 2.733 455 S HA 0.251 4.721 4.470 -0.000 0.000 0.247 455 S C 0.415 175.087 174.600 0.120 0.000 1.043 455 S CA -0.314 58.057 58.200 0.284 0.000 1.066 455 S CB -0.060 63.236 63.200 0.161 0.000 1.045 455 S HN 0.681 nan 8.310 nan 0.000 0.586 456 Q N 2.107 121.889 119.800 -0.031 0.000 2.402 456 Q HA 0.354 4.694 4.340 -0.000 0.000 0.238 456 Q C 0.774 176.439 176.000 -0.558 0.000 1.126 456 Q CA -0.250 55.443 55.803 -0.184 0.000 0.904 456 Q CB -0.030 28.645 28.738 -0.105 0.000 1.357 456 Q HN 0.463 nan 8.270 nan 0.000 0.491 457 I N 2.072 122.218 120.570 -0.708 0.000 2.227 457 I HA -0.403 3.767 4.170 -0.000 0.000 0.250 457 I C 1.626 177.295 176.117 -0.746 0.000 1.087 457 I CA 1.851 62.484 61.300 -1.111 0.000 1.352 457 I CB -0.323 37.437 38.000 -0.401 0.000 1.043 457 I HN 0.635 nan 8.210 nan 0.000 0.425 458 S N -0.753 114.725 115.700 -0.370 0.000 2.840 458 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 458 S C 0.755 175.273 174.600 -0.135 0.000 0.968 458 S CA -0.000 58.091 58.200 -0.181 0.000 1.026 458 S CB -0.521 62.621 63.200 -0.097 0.000 0.788 458 S HN 0.623 nan 8.310 nan 0.000 0.487 459 N N -0.592 117.990 118.700 -0.197 0.000 2.036 459 N HA 0.174 4.913 4.740 -0.000 0.000 0.224 459 N C -0.925 174.638 175.510 0.090 0.000 1.381 459 N CA -0.248 52.770 53.050 -0.053 0.000 0.746 459 N CB 0.268 38.720 38.487 -0.058 0.000 1.213 459 N HN 0.132 nan 8.380 nan 0.000 0.524 460 F N 2.129 122.135 119.950 0.094 0.000 2.640 460 F HA 0.186 4.713 4.527 -0.000 0.000 0.329 460 F C -1.624 174.305 175.800 0.215 0.000 1.224 460 F CA -1.021 57.051 58.000 0.120 0.000 1.373 460 F CB -0.465 38.595 39.000 0.101 0.000 1.129 460 F HN -0.011 nan 8.300 nan 0.000 0.610 461 P HA 0.232 nan 4.420 nan 0.000 0.274 461 P C -1.119 176.319 177.300 0.230 0.000 1.231 461 P CA -0.188 63.200 63.100 0.481 0.000 0.790 461 P CB 0.883 32.698 31.700 0.191 0.000 0.951 462 V N 2.609 122.501 119.914 -0.037 0.000 2.459 462 V HA 0.180 4.299 4.120 -0.000 0.000 0.295 462 V C 1.194 177.133 176.094 -0.258 0.000 1.029 462 V CA -0.206 62.054 62.300 -0.067 0.000 0.874 462 V CB 1.631 33.444 31.823 -0.018 0.000 0.985 462 V HN 0.475 nan 8.190 nan 0.000 0.438 463 V N 1.014 120.867 119.914 -0.102 0.000 3.635 463 V HA 0.701 4.820 4.120 -0.000 0.000 0.266 463 V C 0.645 176.678 176.094 -0.102 0.000 1.316 463 V CA 0.770 62.988 62.300 -0.137 0.000 1.060 463 V CB 0.382 32.133 31.823 -0.120 0.000 0.820 463 V HN 0.920 nan 8.190 nan 0.000 0.447 464 G N -0.418 108.365 108.800 -0.029 0.000 2.759 464 G HA2 0.762 4.722 3.960 -0.000 0.000 0.297 464 G HA3 0.762 4.722 3.960 -0.000 0.000 0.297 464 G C -1.183 173.897 174.900 0.299 0.000 1.434 464 G CA -0.071 45.039 45.100 0.017 0.000 0.980 464 G HN 0.774 nan 8.290 nan 0.000 0.531 465 A N 0.893 123.943 122.820 0.383 0.000 2.356 465 A HA 0.988 5.308 4.320 -0.000 0.000 0.323 465 A C -0.353 177.511 177.584 0.467 0.000 1.119 465 A CA -0.581 51.748 52.037 0.487 0.000 0.790 465 A CB 2.020 21.276 19.000 0.425 0.000 1.273 465 A HN 1.119 nan 8.150 nan 0.000 0.452 466 E N 1.268 121.711 120.200 0.405 0.000 2.388 466 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 466 E C -1.990 174.741 176.600 0.218 0.000 1.026 466 E CA -0.791 55.809 56.400 0.333 0.000 0.820 466 E CB 0.979 30.969 29.700 0.484 0.000 1.226 466 E HN 0.499 nan 8.360 nan 0.000 0.432 467 L N 3.066 124.394 121.223 0.175 0.000 2.455 467 L HA 0.148 4.487 4.340 -0.000 0.000 0.272 467 L C -0.191 176.754 176.870 0.126 0.000 1.174 467 L CA -0.119 54.799 54.840 0.130 0.000 0.869 467 L CB 0.674 42.808 42.059 0.123 0.000 1.130 467 L HN 0.577 nan 8.230 nan 0.000 0.474 468 L N 8.856 130.129 121.223 0.083 0.000 2.597 468 L HA 0.216 4.555 4.340 -0.000 0.000 0.271 468 L C -1.768 175.152 176.870 0.084 0.000 1.157 468 L CA -1.453 53.427 54.840 0.067 0.000 0.928 468 L CB -0.345 41.738 42.059 0.039 0.000 1.216 468 L HN 0.497 nan 8.230 nan 0.000 0.481 469 P HA -0.114 nan 4.420 nan 0.000 0.091 469 P C -1.233 176.060 177.300 -0.012 0.000 0.876 469 P CA 0.639 63.768 63.100 0.048 0.000 0.944 469 P CB -0.476 31.254 31.700 0.051 0.000 1.605 470 V N 0.563 120.525 119.914 0.080 0.000 2.668 470 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 470 V C -0.022 176.259 176.094 0.312 0.000 1.071 470 V CA -0.724 61.621 62.300 0.075 0.000 0.894 470 V CB 1.885 33.731 31.823 0.038 0.000 1.008 470 V HN 0.294 nan 8.190 nan 0.000 0.425 471 H N 1.397 120.477 119.070 0.016 0.000 2.812 471 H HA 0.731 5.287 4.556 -0.000 0.000 0.355 471 H C -0.366 174.970 175.328 0.013 0.000 1.207 471 H CA -0.957 55.099 56.048 0.013 0.000 1.217 471 H CB 2.308 32.080 29.762 0.017 0.000 1.874 471 H HN 0.654 nan 8.280 nan 0.000 0.581 472 S N 1.584 117.369 115.700 0.141 0.000 2.566 472 S HA 0.289 4.759 4.470 -0.000 0.000 0.324 472 S C -0.437 174.202 174.600 0.065 0.000 1.081 472 S CA -1.077 57.175 58.200 0.086 0.000 1.105 472 S CB 1.238 64.464 63.200 0.044 0.000 0.981 472 S HN 0.344 nan 8.310 nan 0.000 0.464 473 K N 2.112 122.566 120.400 0.090 0.000 2.185 473 K HA 0.473 4.793 4.320 -0.000 0.000 0.271 473 K C -0.335 176.242 176.600 -0.038 0.000 1.013 473 K CA -0.193 56.084 56.287 -0.017 0.000 0.943 473 K CB 1.525 34.042 32.500 0.029 0.000 0.998 473 K HN 0.718 nan 8.250 nan 0.000 0.468 474 S N 2.388 117.915 115.700 -0.289 0.000 2.503 474 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 474 S C -0.966 173.365 174.600 -0.449 0.000 1.087 474 S CA -0.671 57.434 58.200 -0.157 0.000 1.042 474 S CB 0.641 63.793 63.200 -0.079 0.000 1.043 474 S HN 0.336 nan 8.310 nan 0.000 0.489 475 F N 0.981 120.954 119.950 0.039 0.000 2.588 475 F HA 0.422 4.949 4.527 -0.000 0.000 0.314 475 F C -0.568 175.294 175.800 0.104 0.000 1.069 475 F CA -1.196 56.840 58.000 0.060 0.000 0.931 475 F CB 0.854 39.871 39.000 0.030 0.000 1.260 475 F HN 0.543 nan 8.300 nan 0.000 0.465 476 Y N 2.121 122.521 120.300 0.167 0.000 2.359 476 Y HA 0.345 4.895 4.550 -0.000 0.000 0.334 476 Y C -0.243 175.704 175.900 0.079 0.000 1.058 476 Y CA -1.000 57.151 58.100 0.086 0.000 1.244 476 Y CB 0.409 38.899 38.460 0.050 0.000 1.187 476 Y HN 0.534 nan 8.280 nan 0.000 0.510 477 N N 5.361 123.758 118.700 -0.504 0.000 2.437 477 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 477 N C 0.225 175.322 175.510 -0.688 0.000 1.041 477 N CA -0.013 52.757 53.050 -0.467 0.000 0.940 477 N CB 0.529 38.886 38.487 -0.217 0.000 1.133 477 N HN 0.684 nan 8.380 nan 0.000 0.506 478 D N 1.296 121.415 120.400 -0.469 0.000 2.183 478 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 478 D C 1.058 177.292 176.300 -0.109 0.000 0.962 478 D CA 0.633 54.455 54.000 -0.297 0.000 0.849 478 D CB 0.248 40.953 40.800 -0.158 0.000 0.978 478 D HN 0.662 nan 8.370 nan 0.000 0.488 479 Q N 0.791 120.544 119.800 -0.079 0.000 2.576 479 Q HA -0.102 4.237 4.340 -0.000 0.000 0.218 479 Q C 1.565 177.649 176.000 0.140 0.000 0.983 479 Q CA 0.455 56.321 55.803 0.106 0.000 0.920 479 Q CB 0.090 28.838 28.738 0.018 0.000 0.973 479 Q HN 0.134 nan 8.270 nan 0.000 0.528 480 A N -0.026 122.794 122.820 -0.001 0.000 1.845 480 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 480 A C 1.977 179.564 177.584 0.005 0.000 1.195 480 A CA 1.711 53.735 52.037 -0.022 0.000 0.616 480 A CB -0.843 18.115 19.000 -0.070 0.000 0.832 480 A HN 0.383 nan 8.150 nan 0.000 0.443 481 V N -1.136 118.791 119.914 0.021 0.000 2.685 481 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 481 V C 2.259 178.345 176.094 -0.014 0.000 1.054 481 V CA 1.584 63.889 62.300 0.007 0.000 1.076 481 V CB -0.728 31.110 31.823 0.025 0.000 0.725 481 V HN 0.713 nan 8.190 nan 0.000 0.467 482 Y N 2.444 122.735 120.300 -0.015 0.000 2.172 482 Y HA -0.347 4.202 4.550 -0.000 0.000 0.280 482 Y C 2.430 178.335 175.900 0.008 0.000 1.209 482 Y CA 2.578 60.674 58.100 -0.006 0.000 1.171 482 Y CB -1.037 37.410 38.460 -0.021 0.000 0.965 482 Y HN 0.450 nan 8.280 nan 0.000 0.520 483 S N -0.653 114.497 115.700 -0.917 0.000 2.489 483 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 483 S C 1.847 176.230 174.600 -0.361 0.000 0.995 483 S CA 0.741 58.428 58.200 -0.854 0.000 0.934 483 S CB -0.456 62.481 63.200 -0.439 0.000 0.771 483 S HN 0.781 nan 8.310 nan 0.000 0.522 484 Q N 0.591 120.266 119.800 -0.209 0.000 2.472 484 Q HA 0.222 4.562 4.340 -0.000 0.000 0.208 484 Q C 0.556 176.532 176.000 -0.040 0.000 0.958 484 Q CA 0.500 56.249 55.803 -0.090 0.000 0.932 484 Q CB -0.042 28.670 28.738 -0.043 0.000 1.007 484 Q HN 0.601 nan 8.270 nan 0.000 0.508 485 L N 0.740 121.928 121.223 -0.058 0.000 3.141 485 L HA 0.341 4.681 4.340 -0.000 0.000 0.263 485 L C 0.537 177.472 176.870 0.108 0.000 1.312 485 L CA -0.020 54.876 54.840 0.093 0.000 1.012 485 L CB 0.502 42.608 42.059 0.079 0.000 1.408 485 L HN 0.225 nan 8.230 nan 0.000 0.559 486 I N -0.770 119.833 120.570 0.054 0.000 5.285 486 I HA -0.040 4.130 4.170 -0.000 0.000 0.351 486 I C 1.868 178.024 176.117 0.065 0.000 1.206 486 I CA 0.236 61.567 61.300 0.052 0.000 1.527 486 I CB 0.618 38.550 38.000 -0.113 0.000 1.694 486 I HN 0.321 nan 8.210 nan 0.000 0.585 487 R N 1.135 121.635 120.500 0.000 0.000 2.362 487 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 487 R C 1.545 177.833 176.300 -0.020 0.000 0.905 487 R CA 0.281 56.372 56.100 -0.015 0.000 1.067 487 R CB 0.023 30.295 30.300 -0.047 0.000 1.078 487 R HN 0.296 nan 8.270 nan 0.000 0.516 488 Q N 0.388 120.175 119.800 -0.022 0.000 2.402 488 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 488 Q C -0.629 175.151 176.000 -0.365 0.000 0.919 488 Q CA 0.379 56.081 55.803 -0.167 0.000 0.923 488 Q CB 0.403 29.038 28.738 -0.172 0.000 1.048 488 Q HN 0.311 nan 8.270 nan 0.000 0.515 489 F N 1.405 121.338 119.950 -0.028 0.000 2.366 489 F HA 0.285 4.812 4.527 0.000 0.000 0.357 489 F C -0.178 175.610 175.800 -0.019 0.000 1.107 489 F CA -0.708 57.281 58.000 -0.018 0.000 1.208 489 F CB 0.968 39.958 39.000 -0.016 0.000 1.464 489 F HN -0.231 nan 8.300 nan 0.000 0.501 490 T N 1.926 116.514 114.554 0.057 0.000 2.828 490 T HA 0.214 4.564 4.350 -0.000 0.000 0.282 490 T C 0.234 174.965 174.700 0.053 0.000 1.031 490 T CA 0.746 62.868 62.100 0.037 0.000 1.136 490 T CB 0.075 68.951 68.868 0.013 0.000 1.057 490 T HN 0.705 nan 8.240 nan 0.000 0.499 491 S N 1.607 117.325 115.700 0.030 0.000 2.643 491 S HA 0.482 4.952 4.470 -0.000 0.000 0.266 491 S C -0.415 174.191 174.600 0.010 0.000 1.130 491 S CA -1.401 56.815 58.200 0.027 0.000 0.817 491 S CB 0.443 63.665 63.200 0.037 0.000 1.107 491 S HN 0.576 nan 8.310 nan 0.000 0.471 492 L N 0.860 122.092 121.223 0.015 0.000 2.476 492 L HA 0.126 4.466 4.340 -0.000 0.000 0.309 492 L C 0.603 177.470 176.870 -0.005 0.000 1.330 492 L CA 0.447 55.295 54.840 0.014 0.000 0.827 492 L CB -0.334 41.747 42.059 0.037 0.000 1.044 492 L HN 0.872 nan 8.230 nan 0.000 0.599 493 T N -1.898 112.661 114.554 0.008 0.000 2.906 493 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 493 T C -0.689 174.071 174.700 0.099 0.000 1.075 493 T CA -0.752 61.343 62.100 -0.010 0.000 1.005 493 T CB 1.408 70.257 68.868 -0.032 0.000 1.136 493 T HN 0.434 nan 8.240 nan 0.000 0.498 494 H N -0.111 118.940 119.070 -0.031 0.000 2.508 494 H HA 0.307 4.862 4.556 -0.000 0.000 0.344 494 H C 1.494 176.708 175.328 -0.190 0.000 1.192 494 H CA -0.985 55.000 56.048 -0.105 0.000 1.290 494 H CB 1.290 31.041 29.762 -0.019 0.000 1.571 494 H HN 0.416 nan 8.280 nan 0.000 0.555 495 V N -0.750 119.002 119.914 -0.270 0.000 3.330 495 V HA -0.157 3.963 4.120 -0.000 0.000 0.273 495 V C 0.964 176.921 176.094 -0.228 0.000 1.179 495 V CA 1.425 63.538 62.300 -0.312 0.000 1.174 495 V CB -1.291 30.263 31.823 -0.449 0.000 0.794 495 V HN 0.613 nan 8.190 nan 0.000 0.527 496 F N -0.142 119.877 119.950 0.115 0.000 2.505 496 F HA 0.339 4.866 4.527 -0.000 0.000 0.289 496 F C 1.596 177.457 175.800 0.102 0.000 1.101 496 F CA 0.292 58.357 58.000 0.109 0.000 1.446 496 F CB 0.114 39.188 39.000 0.124 0.000 1.123 496 F HN 0.234 nan 8.300 nan 0.000 0.564 497 N N 0.741 119.578 118.700 0.228 0.000 3.025 497 N HA 0.141 4.881 4.740 -0.000 0.000 0.315 497 N C 0.503 176.015 175.510 0.003 0.000 1.511 497 N CA -0.058 53.076 53.050 0.140 0.000 1.097 497 N CB -0.073 38.466 38.487 0.086 0.000 1.395 497 N HN 0.045 nan 8.380 nan 0.000 0.511 498 R N -0.069 120.356 120.500 -0.124 0.000 2.346 498 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 498 R C -0.329 175.341 176.300 -1.050 0.000 1.015 498 R CA 0.747 56.483 56.100 -0.606 0.000 1.058 498 R CB -0.008 29.780 30.300 -0.854 0.000 0.921 498 R HN 0.266 nan 8.270 nan 0.000 0.475 499 F N -1.896 118.088 119.950 0.056 0.000 2.505 499 F HA 0.295 4.822 4.527 -0.000 0.000 0.383 499 F C -1.944 173.896 175.800 0.067 0.000 1.509 499 F CA -2.047 55.988 58.000 0.058 0.000 1.101 499 F CB 1.128 40.157 39.000 0.049 0.000 1.367 499 F HN -0.185 nan 8.300 nan 0.000 0.523 500 P HA -0.252 nan 4.420 nan 0.000 0.219 500 P C 0.940 178.317 177.300 0.130 0.000 1.161 500 P CA 1.762 64.926 63.100 0.106 0.000 0.909 500 P CB 0.110 31.838 31.700 0.046 0.000 0.793 501 E N -0.812 119.468 120.200 0.134 0.000 2.392 501 E HA -0.001 4.349 4.350 -0.000 0.000 0.307 501 E C 0.288 177.013 176.600 0.208 0.000 1.505 501 E CA 0.094 56.578 56.400 0.141 0.000 1.716 501 E CB -1.379 28.384 29.700 0.105 0.000 1.450 501 E HN 0.304 nan 8.360 nan 0.000 0.484 502 N N 0.910 119.752 118.700 0.236 0.000 2.075 502 N HA -0.079 4.661 4.740 -0.000 0.000 0.226 502 N C 0.147 175.822 175.510 0.275 0.000 1.343 502 N CA 0.018 53.240 53.050 0.287 0.000 0.881 502 N CB 0.332 38.967 38.487 0.247 0.000 1.100 502 N HN 0.026 nan 8.380 nan 0.000 0.495 503 Q N 0.061 120.018 119.800 0.262 0.000 2.264 503 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 503 Q C 0.793 177.001 176.000 0.346 0.000 0.702 503 Q CA 1.559 57.562 55.803 0.333 0.000 1.411 503 Q CB -1.247 27.731 28.738 0.400 0.000 1.717 503 Q HN 0.615 nan 8.270 nan 0.000 0.683 504 I N -1.885 118.773 120.570 0.146 0.000 4.079 504 I HA -0.020 4.150 4.170 -0.000 0.000 0.276 504 I C 1.238 177.324 176.117 -0.052 0.000 1.146 504 I CA -0.082 61.215 61.300 -0.006 0.000 1.324 504 I CB 0.211 38.106 38.000 -0.174 0.000 1.638 504 I HN -0.041 nan 8.210 nan 0.000 0.436 505 L N 1.716 122.899 121.223 -0.067 0.000 2.645 505 L HA 0.225 4.565 4.340 -0.000 0.000 0.235 505 L C 1.550 178.479 176.870 0.099 0.000 1.150 505 L CA -0.149 54.612 54.840 -0.131 0.000 0.911 505 L CB -0.860 40.934 42.059 -0.442 0.000 1.077 505 L HN 0.190 nan 8.230 nan 0.000 0.438 506 A N 1.196 124.103 122.820 0.144 0.000 2.464 506 A HA 0.030 4.350 4.320 -0.000 0.000 0.274 506 A C 0.850 178.534 177.584 0.167 0.000 1.633 506 A CA 0.420 52.567 52.037 0.182 0.000 1.015 506 A CB 0.035 19.135 19.000 0.166 0.000 1.454 506 A HN 0.395 nan 8.150 nan 0.000 0.665 507 R N -0.258 120.320 120.500 0.130 0.000 2.451 507 R HA 0.417 4.757 4.340 -0.000 0.000 0.307 507 R C -2.974 173.366 176.300 0.065 0.000 0.965 507 R CA -1.916 54.248 56.100 0.106 0.000 0.865 507 R CB 1.216 31.578 30.300 0.104 0.000 1.174 507 R HN 0.353 nan 8.270 nan 0.000 0.455 508 P HA -0.008 nan 4.420 nan 0.000 0.263 508 P C -2.498 174.795 177.300 -0.010 0.000 1.168 508 P CA -0.511 62.602 63.100 0.023 0.000 0.759 508 P CB 0.140 31.851 31.700 0.019 0.000 0.782 509 P HA 0.087 nan 4.420 nan 0.000 0.268 509 P C -0.570 176.695 177.300 -0.059 0.000 1.204 509 P CA 0.136 63.211 63.100 -0.041 0.000 0.768 509 P CB 0.427 32.095 31.700 -0.054 0.000 0.842 510 A N 5.825 128.613 122.820 -0.053 0.000 2.451 510 A HA 0.359 4.679 4.320 -0.000 0.000 0.266 510 A C -1.875 175.663 177.584 -0.077 0.000 1.119 510 A CA -1.077 50.924 52.037 -0.061 0.000 0.786 510 A CB -0.822 18.154 19.000 -0.039 0.000 1.061 510 A HN 0.406 nan 8.150 nan 0.000 0.503 511 P HA 0.200 nan 4.420 nan 0.000 0.275 511 P C -0.030 177.227 177.300 -0.071 0.000 1.228 511 P CA -0.055 62.986 63.100 -0.098 0.000 0.786 511 P CB 0.671 32.312 31.700 -0.099 0.000 0.927 512 T N -0.178 114.341 114.554 -0.058 0.000 2.919 512 T HA 0.354 4.704 4.350 -0.000 0.000 0.302 512 T C 0.519 175.248 174.700 0.048 0.000 1.031 512 T CA -0.427 61.666 62.100 -0.012 0.000 1.127 512 T CB -0.375 68.558 68.868 0.109 0.000 0.952 512 T HN 0.323 nan 8.240 nan 0.000 0.540 513 I N 1.108 121.735 120.570 0.095 0.000 6.786 513 I HA -0.167 4.002 4.170 -0.000 0.000 0.126 513 I C 0.779 176.940 176.117 0.074 0.000 1.830 513 I CA 0.637 62.011 61.300 0.125 0.000 2.037 513 I CB -2.116 35.949 38.000 0.108 0.000 3.544 513 I HN 1.119 nan 8.210 nan 0.000 0.169 514 T N 1.048 115.660 114.554 0.098 0.000 2.934 514 T HA 0.919 5.269 4.350 -0.000 0.000 0.283 514 T C 0.365 175.155 174.700 0.150 0.000 1.005 514 T CA -0.158 61.986 62.100 0.072 0.000 1.041 514 T CB 1.994 70.880 68.868 0.031 0.000 1.042 514 T HN 0.635 nan 8.240 nan 0.000 0.505 515 T N -1.388 113.226 114.554 0.101 0.000 2.932 515 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 515 T C -0.799 173.975 174.700 0.123 0.000 1.039 515 T CA -0.834 61.346 62.100 0.133 0.000 1.024 515 T CB 1.487 70.390 68.868 0.058 0.000 1.090 515 T HN 0.614 nan 8.240 nan 0.000 0.496 516 V N 1.306 121.320 119.914 0.166 0.000 2.668 516 V HA 0.511 4.630 4.120 -0.000 0.000 0.304 516 V C 0.236 176.385 176.094 0.093 0.000 1.071 516 V CA -1.022 61.343 62.300 0.110 0.000 0.894 516 V CB 1.959 33.843 31.823 0.102 0.000 1.008 516 V HN 1.152 nan 8.190 nan 0.000 0.425 517 S N 3.737 119.459 115.700 0.037 0.000 2.525 517 S HA 0.202 4.672 4.470 -0.000 0.000 0.285 517 S C -0.277 174.336 174.600 0.021 0.000 1.283 517 S CA 0.178 58.389 58.200 0.019 0.000 1.072 517 S CB 0.153 63.335 63.200 -0.030 0.000 0.867 517 S HN 0.838 nan 8.310 nan 0.000 0.492 518 E N 4.088 124.310 120.200 0.038 0.000 2.256 518 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 518 E C -0.943 175.649 176.600 -0.013 0.000 0.877 518 E CA -0.771 55.645 56.400 0.027 0.000 0.757 518 E CB 0.851 30.593 29.700 0.070 0.000 1.183 518 E HN 0.675 nan 8.360 nan 0.000 0.418 519 N N 2.260 120.943 118.700 -0.029 0.000 2.518 519 N HA 0.346 5.086 4.740 -0.000 0.000 0.283 519 N C -1.415 174.094 175.510 -0.001 0.000 1.119 519 N CA -0.065 52.954 53.050 -0.052 0.000 0.983 519 N CB 1.881 40.313 38.487 -0.093 0.000 1.139 519 N HN 0.247 nan 8.380 nan 0.000 0.465 520 V N 3.857 123.765 119.914 -0.009 0.000 2.932 520 V HA 0.460 4.579 4.120 -0.000 0.000 0.307 520 V C -2.434 173.768 176.094 0.180 0.000 1.147 520 V CA -1.877 60.452 62.300 0.049 0.000 0.951 520 V CB 2.667 34.394 31.823 -0.161 0.000 1.031 520 V HN 0.550 nan 8.190 nan 0.000 0.426 521 P HA 0.302 nan 4.420 nan 0.000 0.271 521 P C -1.014 176.340 177.300 0.091 0.000 1.216 521 P CA -0.109 63.082 63.100 0.152 0.000 0.771 521 P CB 1.347 32.962 31.700 -0.141 0.000 0.864 522 A N 5.112 128.009 122.820 0.129 0.000 2.328 522 A HA 0.398 4.718 4.320 -0.000 0.000 0.318 522 A C 0.217 177.866 177.584 0.108 0.000 1.347 522 A CA -0.749 51.356 52.037 0.113 0.000 0.842 522 A CB -0.025 19.063 19.000 0.147 0.000 1.148 522 A HN 0.519 nan 8.150 nan 0.000 0.499 523 L N 3.315 124.576 121.223 0.063 0.000 2.395 523 L HA 0.170 4.510 4.340 -0.000 0.000 0.268 523 L C 1.074 177.953 176.870 0.014 0.000 1.223 523 L CA -0.089 54.774 54.840 0.038 0.000 1.093 523 L CB -0.037 42.033 42.059 0.018 0.000 1.349 523 L HN 0.772 nan 8.230 nan 0.000 0.427 524 T N 0.531 115.091 114.554 0.009 0.000 2.814 524 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 524 T C -0.600 173.973 174.700 -0.212 0.000 0.998 524 T CA -0.394 61.656 62.100 -0.084 0.000 0.935 524 T CB 1.246 70.071 68.868 -0.072 0.000 1.167 524 T HN 0.549 nan 8.240 nan 0.000 0.545 525 D N 0.612 120.790 120.400 -0.370 0.000 2.452 525 D HA 0.155 4.795 4.640 -0.000 0.000 0.226 525 D C -0.890 175.142 176.300 -0.448 0.000 1.366 525 D CA -0.425 53.362 54.000 -0.355 0.000 0.986 525 D CB 0.483 41.187 40.800 -0.159 0.000 1.420 525 D HN 0.620 nan 8.370 nan 0.000 0.583 526 H N 1.215 120.230 119.070 -0.091 0.000 2.544 526 H HA 0.432 4.988 4.556 -0.000 0.000 0.365 526 H C 1.323 176.613 175.328 -0.063 0.000 1.268 526 H CA -0.075 55.929 56.048 -0.072 0.000 1.400 526 H CB 0.761 30.449 29.762 -0.123 0.000 1.538 526 H HN 0.476 nan 8.280 nan 0.000 0.597 527 G N -0.348 108.489 108.800 0.062 0.000 2.394 527 G HA2 0.019 3.979 3.960 -0.000 0.000 0.256 527 G HA3 0.019 3.979 3.960 -0.000 0.000 0.256 527 G C -0.105 174.798 174.900 0.006 0.000 1.504 527 G CA 0.207 45.317 45.100 0.016 0.000 1.051 527 G HN 0.584 nan 8.290 nan 0.000 0.550 528 T N -0.333 114.220 114.554 -0.003 0.000 2.786 528 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 528 T C -0.320 174.374 174.700 -0.010 0.000 0.992 528 T CA -0.721 61.375 62.100 -0.006 0.000 0.954 528 T CB 0.299 69.165 68.868 -0.003 0.000 0.934 528 T HN 0.329 nan 8.240 nan 0.000 0.440 529 L N 5.508 126.722 121.223 -0.014 0.000 2.322 529 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 529 L C -2.366 174.502 176.870 -0.003 0.000 1.012 529 L CA -2.932 51.895 54.840 -0.023 0.000 0.815 529 L CB 2.128 44.160 42.059 -0.046 0.000 1.295 529 L HN 0.452 nan 8.230 nan 0.000 0.438 530 P HA 0.359 nan 4.420 nan 0.000 0.280 530 P C -1.388 175.927 177.300 0.025 0.000 1.244 530 P CA -0.362 62.753 63.100 0.025 0.000 0.784 530 P CB 0.977 32.679 31.700 0.004 0.000 0.913 531 L N 0.507 121.768 121.223 0.063 0.000 2.327 531 L HA 0.689 5.029 4.340 -0.000 0.000 0.258 531 L C 0.043 176.941 176.870 0.046 0.000 1.024 531 L CA -1.278 53.580 54.840 0.029 0.000 0.825 531 L CB 0.846 42.904 42.059 -0.002 0.000 1.386 531 L HN 0.149 nan 8.230 nan 0.000 0.417 532 R N 0.324 120.825 120.500 0.003 0.000 2.738 532 R HA 0.235 4.574 4.340 -0.000 0.000 0.268 532 R C -0.394 175.888 176.300 -0.030 0.000 1.062 532 R CA -0.220 55.880 56.100 -0.000 0.000 1.158 532 R CB 0.010 30.295 30.300 -0.025 0.000 1.046 532 R HN 0.749 nan 8.270 nan 0.000 0.493 533 N N -0.627 118.056 118.700 -0.028 0.000 2.268 533 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 533 N C -0.884 174.554 175.510 -0.120 0.000 1.124 533 N CA -0.173 52.820 53.050 -0.096 0.000 0.838 533 N CB 0.783 39.260 38.487 -0.018 0.000 0.994 533 N HN 0.442 nan 8.380 nan 0.000 0.489 534 S N 0.095 115.740 115.700 -0.091 0.000 2.279 534 S HA 0.397 4.867 4.470 -0.000 0.000 0.176 534 S C -0.383 174.169 174.600 -0.080 0.000 1.554 534 S CA -0.765 57.384 58.200 -0.084 0.000 1.242 534 S CB -0.024 63.140 63.200 -0.060 0.000 1.163 534 S HN 0.087 nan 8.310 nan 0.000 0.449 535 I N 2.742 123.254 120.570 -0.096 0.000 2.436 535 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 535 I C 1.283 177.363 176.117 -0.062 0.000 1.083 535 I CA -0.252 60.997 61.300 -0.084 0.000 1.372 535 I CB 0.411 38.349 38.000 -0.104 0.000 1.408 535 I HN 0.734 nan 8.210 nan 0.000 0.516 536 G N 4.091 112.858 108.800 -0.056 0.000 2.491 536 G HA2 0.180 4.140 3.960 -0.000 0.000 0.238 536 G HA3 0.180 4.140 3.960 -0.000 0.000 0.238 536 G C 1.124 176.006 174.900 -0.030 0.000 1.277 536 G CA -0.052 45.022 45.100 -0.043 0.000 0.851 536 G HN 0.905 nan 8.290 nan 0.000 0.573 537 G N -0.081 108.708 108.800 -0.019 0.000 2.475 537 G HA2 0.037 3.997 3.960 -0.000 0.000 0.220 537 G HA3 0.037 3.997 3.960 -0.000 0.000 0.220 537 G C 0.765 175.665 174.900 -0.000 0.000 1.125 537 G CA 1.514 46.613 45.100 -0.002 0.000 0.755 537 G HN 1.456 nan 8.290 nan 0.000 0.565 538 V N -2.364 117.544 119.914 -0.009 0.000 2.407 538 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 538 V C -1.030 175.046 176.094 -0.031 0.000 1.018 538 V CA -1.368 60.928 62.300 -0.006 0.000 0.842 538 V CB 1.672 33.498 31.823 0.006 0.000 0.996 538 V HN 0.001 nan 8.190 nan 0.000 0.426 539 Q N 3.096 122.870 119.800 -0.043 0.000 2.205 539 Q HA 0.586 4.925 4.340 -0.000 0.000 0.249 539 Q C -0.511 175.419 176.000 -0.117 0.000 0.948 539 Q CA -0.505 55.250 55.803 -0.081 0.000 0.895 539 Q CB 2.610 31.300 28.738 -0.081 0.000 1.249 539 Q HN 0.936 nan 8.270 nan 0.000 0.458 540 R N 0.287 120.691 120.500 -0.160 0.000 2.437 540 R HA 0.567 4.907 4.340 -0.000 0.000 0.310 540 R C -1.314 174.830 176.300 -0.260 0.000 0.955 540 R CA -0.383 55.595 56.100 -0.203 0.000 0.851 540 R CB 1.044 31.250 30.300 -0.156 0.000 1.161 540 R HN 0.349 nan 8.270 nan 0.000 0.446 541 V N 3.194 122.847 119.914 -0.436 0.000 2.612 541 V HA 0.575 4.694 4.120 -0.000 0.000 0.301 541 V C -0.311 175.670 176.094 -0.188 0.000 1.046 541 V CA -0.453 61.626 62.300 -0.369 0.000 0.946 541 V CB 2.068 33.459 31.823 -0.720 0.000 1.003 541 V HN 0.880 nan 8.190 nan 0.000 0.459 542 T N 4.918 119.492 114.554 0.032 0.000 3.483 542 T HA 0.486 4.836 4.350 -0.000 0.000 0.329 542 T C -0.775 173.969 174.700 0.074 0.000 1.014 542 T CA -0.208 61.962 62.100 0.118 0.000 1.056 542 T CB 0.723 69.753 68.868 0.271 0.000 1.090 542 T HN 0.385 nan 8.240 nan 0.000 0.460 543 I N 3.285 123.836 120.570 -0.032 0.000 2.359 543 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 543 I C 0.335 176.422 176.117 -0.051 0.000 0.987 543 I CA -0.461 60.717 61.300 -0.203 0.000 1.225 543 I CB 1.799 39.555 38.000 -0.407 0.000 1.366 543 I HN 0.512 nan 8.210 nan 0.000 0.466 544 T N 3.496 118.038 114.554 -0.020 0.000 2.916 544 T HA 0.337 4.687 4.350 -0.000 0.000 0.292 544 T C -0.748 173.920 174.700 -0.054 0.000 1.064 544 T CA -0.780 61.342 62.100 0.037 0.000 1.011 544 T CB 2.117 71.070 68.868 0.141 0.000 1.152 544 T HN 0.659 nan 8.240 nan 0.000 0.510 545 D N 0.025 120.403 120.400 -0.036 0.000 2.442 545 D HA 0.495 5.135 4.640 -0.000 0.000 0.254 545 D C 1.479 177.654 176.300 -0.209 0.000 1.069 545 D CA -0.592 53.336 54.000 -0.121 0.000 1.017 545 D CB 1.184 42.002 40.800 0.030 0.000 1.172 545 D HN 0.510 nan 8.370 nan 0.000 0.561 546 A N 0.757 123.431 122.820 -0.242 0.000 1.940 546 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 546 A C 2.145 179.724 177.584 -0.009 0.000 1.190 546 A CA 1.647 53.585 52.037 -0.165 0.000 0.647 546 A CB -0.651 18.303 19.000 -0.076 0.000 0.821 546 A HN 0.636 nan 8.150 nan 0.000 0.457 547 R N -2.137 118.358 120.500 -0.008 0.000 2.275 547 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 547 R C -0.380 175.940 176.300 0.033 0.000 0.989 547 R CA 0.185 56.293 56.100 0.014 0.000 1.016 547 R CB 0.146 30.441 30.300 -0.008 0.000 0.918 547 R HN 0.356 nan 8.270 nan 0.000 0.473 548 R N 0.791 121.319 120.500 0.046 0.000 2.534 548 R HA -0.115 4.225 4.340 -0.000 0.000 0.330 548 R C -1.018 175.309 176.300 0.045 0.000 1.000 548 R CA 0.591 56.733 56.100 0.070 0.000 0.702 548 R CB -1.647 28.700 30.300 0.078 0.000 2.044 548 R HN 0.575 nan 8.270 nan 0.000 0.463 549 R N -2.184 118.355 120.500 0.064 0.000 2.687 549 R HA 0.368 4.708 4.340 -0.000 0.000 0.265 549 R C -0.153 176.224 176.300 0.129 0.000 1.048 549 R CA -0.588 55.561 56.100 0.082 0.000 0.884 549 R CB 0.547 30.897 30.300 0.084 0.000 1.258 549 R HN 0.247 nan 8.270 nan 0.000 0.469 550 T N -1.654 112.969 114.554 0.116 0.000 2.724 550 T HA 0.116 4.466 4.350 -0.000 0.000 0.324 550 T C 0.175 174.963 174.700 0.147 0.000 1.071 550 T CA -0.297 61.862 62.100 0.098 0.000 1.061 550 T CB 0.851 69.754 68.868 0.059 0.000 0.990 550 T HN 0.693 nan 8.240 nan 0.000 0.543 551 C N 4.504 123.829 119.300 0.041 0.000 2.437 551 C HA 0.540 5.000 4.460 -0.000 0.000 0.307 551 C C -1.410 173.439 174.990 -0.234 0.000 1.093 551 C CA -1.738 57.247 59.018 -0.055 0.000 1.463 551 C CB 0.014 27.783 27.740 0.048 0.000 1.926 551 C HN 0.787 nan 8.230 nan 0.000 0.420 552 P HA -0.185 nan 4.420 nan 0.000 0.218 552 P C 0.223 177.193 177.300 -0.550 0.000 1.152 552 P CA 1.736 64.490 63.100 -0.577 0.000 0.857 552 P CB -0.107 31.059 31.700 -0.889 0.000 0.787 553 Y N -1.557 118.572 120.300 -0.286 0.000 2.550 553 Y HA 0.136 4.685 4.550 -0.000 0.000 0.351 553 Y C 0.539 176.375 175.900 -0.106 0.000 1.160 553 Y CA -0.413 57.576 58.100 -0.184 0.000 1.337 553 Y CB -0.692 37.648 38.460 -0.200 0.000 1.196 553 Y HN -0.247 nan 8.280 nan 0.000 0.498 554 V N 0.655 120.574 119.914 0.009 0.000 2.347 554 V HA 0.012 4.132 4.120 -0.000 0.000 0.280 554 V C 0.359 176.533 176.094 0.133 0.000 1.021 554 V CA -0.782 61.544 62.300 0.043 0.000 0.847 554 V CB 0.723 32.555 31.823 0.015 0.000 0.990 554 V HN 0.344 nan 8.190 nan 0.000 0.444 555 Y N 5.111 125.402 120.300 -0.015 0.000 2.347 555 Y HA 0.344 4.894 4.550 -0.000 0.000 0.294 555 Y C 0.878 176.662 175.900 -0.194 0.000 1.117 555 Y CA 0.594 58.711 58.100 0.028 0.000 1.184 555 Y CB 0.388 38.856 38.460 0.013 0.000 1.047 555 Y HN 0.509 nan 8.280 nan 0.000 0.546 556 K N 0.480 120.648 120.400 -0.386 0.000 2.550 556 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 556 K C -1.918 174.570 176.600 -0.187 0.000 0.943 556 K CA -0.480 55.469 56.287 -0.563 0.000 0.806 556 K CB 1.619 33.733 32.500 -0.643 0.000 1.289 556 K HN 0.062 nan 8.250 nan 0.000 0.435 557 A N 4.564 127.288 122.820 -0.161 0.000 2.355 557 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 557 A C -1.515 176.197 177.584 0.214 0.000 1.094 557 A CA -0.714 51.434 52.037 0.185 0.000 0.764 557 A CB 0.907 20.099 19.000 0.319 0.000 1.230 557 A HN 0.628 nan 8.150 nan 0.000 0.448 558 L N 2.008 123.406 121.223 0.292 0.000 2.464 558 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 558 L C 0.037 176.990 176.870 0.138 0.000 0.965 558 L CA -0.519 54.432 54.840 0.185 0.000 0.833 558 L CB 2.494 44.609 42.059 0.093 0.000 1.296 558 L HN 0.922 nan 8.230 nan 0.000 0.405 559 G N 4.183 113.053 108.800 0.117 0.000 2.566 559 G HA2 0.744 4.704 3.960 -0.000 0.000 0.311 559 G HA3 0.744 4.704 3.960 -0.000 0.000 0.311 559 G C -1.223 173.691 174.900 0.023 0.000 1.322 559 G CA -0.350 44.752 45.100 0.003 0.000 0.969 559 G HN 0.413 nan 8.290 nan 0.000 0.490 560 I N 1.855 122.405 120.570 -0.033 0.000 2.436 560 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 560 I C -0.605 175.433 176.117 -0.132 0.000 1.010 560 I CA -0.977 60.280 61.300 -0.072 0.000 1.098 560 I CB 2.297 40.282 38.000 -0.025 0.000 1.266 560 I HN 0.064 nan 8.210 nan 0.000 0.434 561 V N 4.516 124.315 119.914 -0.190 0.000 2.555 561 V HA 0.424 4.543 4.120 -0.000 0.000 0.302 561 V C -0.171 175.821 176.094 -0.170 0.000 1.038 561 V CA -0.498 61.710 62.300 -0.154 0.000 0.887 561 V CB 2.092 33.834 31.823 -0.135 0.000 0.991 561 V HN 0.784 nan 8.190 nan 0.000 0.434 562 S N 5.771 121.408 115.700 -0.106 0.000 2.406 562 S HA 0.389 4.858 4.470 -0.000 0.000 0.224 562 S C -2.561 172.031 174.600 -0.013 0.000 1.426 562 S CA -1.104 57.050 58.200 -0.076 0.000 1.179 562 S CB 0.878 64.047 63.200 -0.052 0.000 1.042 562 S HN 0.649 nan 8.310 nan 0.000 0.479 563 P HA 0.274 nan 4.420 nan 0.000 0.272 563 P C -0.578 176.881 177.300 0.266 0.000 1.223 563 P CA -0.338 62.823 63.100 0.103 0.000 0.784 563 P CB 0.580 32.259 31.700 -0.036 0.000 0.923 564 R N 0.157 120.916 120.500 0.430 0.000 2.604 564 R HA 0.446 4.785 4.340 -0.000 0.000 0.261 564 R C -1.231 175.101 176.300 0.053 0.000 1.080 564 R CA -1.092 55.200 56.100 0.321 0.000 0.917 564 R CB 0.600 30.972 30.300 0.121 0.000 1.252 564 R HN 0.212 nan 8.270 nan 0.000 0.456 565 V N 4.152 123.772 119.914 -0.490 0.000 2.788 565 V HA 0.049 4.168 4.120 -0.000 0.000 0.307 565 V C 0.260 176.144 176.094 -0.350 0.000 1.069 565 V CA 0.517 62.321 62.300 -0.827 0.000 1.173 565 V CB 0.508 31.801 31.823 -0.882 0.000 0.925 565 V HN 0.856 nan 8.190 nan 0.000 0.492 566 L N 4.730 125.778 121.223 -0.291 0.000 2.624 566 L HA 0.349 4.689 4.340 -0.000 0.000 0.222 566 L C 0.869 177.679 176.870 -0.100 0.000 1.046 566 L CA 0.796 55.557 54.840 -0.132 0.000 0.872 566 L CB 0.690 42.714 42.059 -0.058 0.000 1.190 566 L HN 0.920 nan 8.230 nan 0.000 0.487 567 S N -2.470 113.173 115.700 -0.094 0.000 2.755 567 S HA 0.529 4.999 4.470 -0.000 0.000 0.286 567 S C -0.920 173.660 174.600 -0.033 0.000 1.207 567 S CA -0.720 57.462 58.200 -0.030 0.000 0.892 567 S CB 1.779 65.001 63.200 0.037 0.000 1.240 567 S HN -0.112 nan 8.310 nan 0.000 0.525 568 S N -0.189 115.524 115.700 0.022 0.000 2.542 568 S HA 0.703 5.172 4.470 -0.000 0.000 0.293 568 S C -0.603 173.992 174.600 -0.009 0.000 1.089 568 S CA -0.933 57.247 58.200 -0.033 0.000 0.961 568 S CB 1.619 64.792 63.200 -0.045 0.000 1.062 568 S HN 0.670 nan 8.310 nan 0.000 0.483 569 R N 0.000 120.429 120.500 -0.118 0.000 2.786 569 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 569 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 569 R CB 0.000 30.147 30.300 -0.254 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535