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 2f9c_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYRLSEGPRA FTYQVDGEKK SVLLRQVIAV TDFNDVKAGT SGGWVDADNV DATA SEQUENCE LSQQGDCWIY DENAMAFAGT EITGNARITQ PCTLYNNVRI GDNVWIDRAD DATA SEQUENCE ISDGARISDN VTIQSSSVRE ECAIYGDARV LNQSEILAIQ GLTHEHAQIL DATA SEQUENCE QIYDRATVNH SRIVHQVQLY GNATITHAFI EHRAEVFDFA LIEGDKDNNV DATA SEQUENCE WICDCAKVYG HARVIAGTEE DAIPTLRYSS QVAEHALIEG NCVLKHHVLV DATA SEQUENCE GGHAEVRGGP ILLDDRVLIE GHACIQGEIL IERQVEISGR AAVIAFDDNT DATA SEQUENCE IHLRGPKVIN GEDRITRTPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.579 176.600 -0.035 0.000 0.988 3 K CA 0.000 56.164 56.287 -0.204 0.000 0.838 3 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 4 Y N 0.447 120.757 120.300 0.016 0.000 2.853 4 Y HA 0.693 5.243 4.550 -0.000 0.000 0.326 4 Y C -1.404 174.521 175.900 0.041 0.000 1.384 4 Y CA -1.321 56.834 58.100 0.093 0.000 1.077 4 Y CB 0.832 39.443 38.460 0.251 0.000 1.395 4 Y HN 0.561 nan 8.280 nan 0.000 0.451 5 R N 1.006 121.752 120.500 0.410 0.000 2.836 5 R HA 0.793 5.133 4.340 -0.000 0.000 0.269 5 R C -1.977 174.467 176.300 0.240 0.000 1.010 5 R CA -0.994 55.242 56.100 0.228 0.000 0.930 5 R CB 2.078 32.437 30.300 0.098 0.000 1.218 5 R HN 0.798 nan 8.270 nan 0.000 0.473 6 L N 1.446 122.749 121.223 0.134 0.000 2.357 6 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 6 L C 0.700 177.565 176.870 -0.008 0.000 1.080 6 L CA -0.550 54.318 54.840 0.048 0.000 0.803 6 L CB 1.863 43.953 42.059 0.052 0.000 1.174 6 L HN 0.860 nan 8.230 nan 0.000 0.443 7 S N 1.184 116.836 115.700 -0.079 0.000 2.563 7 S HA -0.097 4.373 4.470 -0.000 0.000 0.269 7 S C 1.013 175.605 174.600 -0.013 0.000 1.364 7 S CA 0.266 58.417 58.200 -0.082 0.000 1.010 7 S CB 0.703 63.804 63.200 -0.165 0.000 0.877 7 S HN 0.802 nan 8.310 nan 0.000 0.549 8 E N 1.699 121.901 120.200 0.004 0.000 2.060 8 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 8 E C 0.796 177.422 176.600 0.044 0.000 0.974 8 E CA 0.540 56.955 56.400 0.024 0.000 0.808 8 E CB -0.241 29.473 29.700 0.024 0.000 0.768 8 E HN 0.729 nan 8.360 nan 0.000 0.453 9 G N 1.700 110.539 108.800 0.065 0.000 2.415 9 G HA2 0.477 4.437 3.960 -0.000 0.000 0.327 9 G HA3 0.477 4.437 3.960 -0.000 0.000 0.327 9 G C -2.662 172.337 174.900 0.165 0.000 1.182 9 G CA -1.156 44.002 45.100 0.097 0.000 0.924 9 G HN 0.044 nan 8.290 nan 0.000 0.470 10 P HA 0.448 nan 4.420 nan 0.000 0.293 10 P C -0.331 177.132 177.300 0.273 0.000 1.298 10 P CA -0.601 62.635 63.100 0.226 0.000 0.757 10 P CB 0.593 32.377 31.700 0.139 0.000 1.262 11 R N -1.026 119.634 120.500 0.267 0.000 2.633 11 R HA 0.596 4.936 4.340 -0.000 0.000 0.255 11 R C -1.682 174.660 176.300 0.069 0.000 1.106 11 R CA -0.663 55.495 56.100 0.097 0.000 0.959 11 R CB 0.818 31.101 30.300 -0.028 0.000 1.259 11 R HN 0.520 nan 8.270 nan 0.000 0.453 12 A N 3.390 126.130 122.820 -0.135 0.000 2.371 12 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 12 A C -1.152 176.227 177.584 -0.341 0.000 1.089 12 A CA 0.108 52.080 52.037 -0.108 0.000 0.794 12 A CB 0.219 19.142 19.000 -0.128 0.000 1.029 12 A HN 0.447 nan 8.150 nan 0.000 0.488 13 F N -0.555 119.262 119.950 -0.223 0.000 2.601 13 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 13 F C 0.578 176.286 175.800 -0.155 0.000 1.089 13 F CA -0.177 57.687 58.000 -0.227 0.000 0.940 13 F CB 2.570 41.399 39.000 -0.286 0.000 1.273 13 F HN 0.668 nan 8.300 nan 0.000 0.450 14 T N -0.330 114.254 114.554 0.050 0.000 2.895 14 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 14 T C -1.293 173.475 174.700 0.113 0.000 1.014 14 T CA -0.649 61.463 62.100 0.021 0.000 1.037 14 T CB 1.562 70.395 68.868 -0.058 0.000 1.006 14 T HN 0.627 nan 8.240 nan 0.000 0.468 15 Y N -0.003 120.241 120.300 -0.094 0.000 2.362 15 Y HA 0.541 5.090 4.550 -0.000 0.000 0.326 15 Y C -0.369 175.492 175.900 -0.065 0.000 1.083 15 Y CA -1.341 56.713 58.100 -0.076 0.000 1.073 15 Y CB 1.222 39.608 38.460 -0.124 0.000 1.211 15 Y HN 0.886 nan 8.280 nan 0.000 0.433 16 Q N 3.127 122.871 119.800 -0.093 0.000 2.395 16 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 16 Q C -0.329 175.622 176.000 -0.082 0.000 1.026 16 Q CA 0.426 56.158 55.803 -0.118 0.000 0.900 16 Q CB 1.134 29.861 28.738 -0.018 0.000 1.266 16 Q HN 0.867 nan 8.270 nan 0.000 0.430 17 V N -0.781 119.075 119.914 -0.097 0.000 6.955 17 V HA 0.365 4.484 4.120 -0.000 0.000 0.256 17 V C -0.725 175.369 176.094 -0.001 0.000 1.615 17 V CA -0.521 61.778 62.300 -0.002 0.000 0.750 17 V CB 0.820 32.616 31.823 -0.045 0.000 1.819 17 V HN 0.703 nan 8.190 nan 0.000 0.345 18 D N 1.515 121.911 120.400 -0.007 0.000 2.540 18 D HA 0.496 5.135 4.640 -0.000 0.000 0.251 18 D C 0.865 177.151 176.300 -0.024 0.000 1.159 18 D CA 0.978 54.973 54.000 -0.009 0.000 0.974 18 D CB 0.158 40.959 40.800 0.001 0.000 0.996 18 D HN 1.359 nan 8.370 nan 0.000 0.512 19 G N 2.178 110.958 108.800 -0.034 0.000 2.225 19 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 19 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 19 G C 0.064 174.933 174.900 -0.052 0.000 1.060 19 G CA 0.031 45.109 45.100 -0.037 0.000 0.833 19 G HN 0.472 nan 8.290 nan 0.000 0.498 20 E N -1.589 118.564 120.200 -0.079 0.000 2.446 20 E HA 0.649 4.999 4.350 -0.000 0.000 0.276 20 E C -0.659 175.850 176.600 -0.150 0.000 0.969 20 E CA -1.213 55.126 56.400 -0.102 0.000 0.800 20 E CB 1.370 31.007 29.700 -0.104 0.000 1.341 20 E HN -0.002 nan 8.360 nan 0.000 0.460 21 K N 1.641 121.949 120.400 -0.153 0.000 2.762 21 K HA 0.211 4.531 4.320 -0.000 0.000 0.180 21 K C -0.927 175.548 176.600 -0.207 0.000 1.067 21 K CA -0.327 55.852 56.287 -0.179 0.000 0.973 21 K CB 0.197 32.627 32.500 -0.117 0.000 1.290 21 K HN 0.158 nan 8.250 nan 0.000 0.604 22 K N 0.725 120.917 120.400 -0.346 0.000 2.276 22 K HA 0.234 4.554 4.320 -0.000 0.000 0.259 22 K C -0.341 176.157 176.600 -0.171 0.000 1.001 22 K CA 0.067 56.182 56.287 -0.286 0.000 0.927 22 K CB 0.933 33.166 32.500 -0.444 0.000 0.969 22 K HN 0.666 nan 8.250 nan 0.000 0.490 23 S N -0.320 115.349 115.700 -0.051 0.000 2.547 23 S HA 0.614 5.084 4.470 -0.000 0.000 0.281 23 S C -0.505 174.065 174.600 -0.051 0.000 1.118 23 S CA -1.009 57.169 58.200 -0.036 0.000 0.947 23 S CB 1.445 64.611 63.200 -0.058 0.000 1.053 23 S HN 0.321 nan 8.310 nan 0.000 0.482 24 V N -0.046 119.797 119.914 -0.119 0.000 2.876 24 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 24 V C -0.704 175.337 176.094 -0.088 0.000 1.085 24 V CA -1.245 60.930 62.300 -0.208 0.000 0.945 24 V CB 1.430 32.868 31.823 -0.642 0.000 1.017 24 V HN 0.920 nan 8.190 nan 0.000 0.428 25 L N 4.520 125.716 121.223 -0.045 0.000 2.312 25 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 25 L C -0.445 176.456 176.870 0.052 0.000 1.091 25 L CA 0.047 54.910 54.840 0.039 0.000 0.846 25 L CB 0.182 42.263 42.059 0.037 0.000 1.219 25 L HN 0.502 nan 8.230 nan 0.000 0.439 26 L N 3.412 124.704 121.223 0.116 0.000 2.322 26 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 26 L C -0.095 176.982 176.870 0.345 0.000 1.012 26 L CA -0.929 53.973 54.840 0.103 0.000 0.815 26 L CB 1.801 43.766 42.059 -0.157 0.000 1.295 26 L HN 0.533 nan 8.230 nan 0.000 0.438 27 R N 0.588 121.241 120.500 0.254 0.000 2.637 27 R HA 0.369 4.709 4.340 -0.000 0.000 0.291 27 R C -0.823 175.424 176.300 -0.089 0.000 0.963 27 R CA -0.779 55.437 56.100 0.193 0.000 0.901 27 R CB 2.115 32.449 30.300 0.057 0.000 1.160 27 R HN 0.511 nan 8.270 nan 0.000 0.457 28 Q N 1.587 120.969 119.800 -0.697 0.000 2.352 28 Q HA 0.175 4.515 4.340 -0.000 0.000 0.260 28 Q C -0.763 174.842 176.000 -0.659 0.000 0.976 28 Q CA -0.200 54.791 55.803 -1.352 0.000 0.881 28 Q CB 1.129 28.716 28.738 -1.919 0.000 1.235 28 Q HN 0.356 nan 8.270 nan 0.000 0.419 29 V N 5.970 125.502 119.914 -0.638 0.000 2.546 29 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 29 V C -0.164 175.755 176.094 -0.291 0.000 1.050 29 V CA -0.154 61.826 62.300 -0.533 0.000 0.981 29 V CB 1.055 32.356 31.823 -0.869 0.000 0.990 29 V HN 0.693 nan 8.190 nan 0.000 0.474 30 I N 4.563 125.112 120.570 -0.036 0.000 2.548 30 I HA 0.519 4.689 4.170 -0.000 0.000 0.287 30 I C 0.432 176.766 176.117 0.361 0.000 1.103 30 I CA -0.579 60.821 61.300 0.166 0.000 1.049 30 I CB 1.833 39.865 38.000 0.054 0.000 1.232 30 I HN 0.679 nan 8.210 nan 0.000 0.429 31 A N 4.811 127.886 122.820 0.426 0.000 2.433 31 A HA 0.402 4.722 4.320 -0.000 0.000 0.250 31 A C 0.754 178.457 177.584 0.198 0.000 1.113 31 A CA 0.356 52.570 52.037 0.296 0.000 0.794 31 A CB 0.482 19.490 19.000 0.014 0.000 1.067 31 A HN 0.615 nan 8.150 nan 0.000 0.510 32 V N -1.641 118.367 119.914 0.158 0.000 3.110 32 V HA 0.170 4.290 4.120 -0.000 0.000 0.233 32 V C 0.770 176.901 176.094 0.063 0.000 1.550 32 V CA 1.236 63.590 62.300 0.090 0.000 1.186 32 V CB 0.277 32.143 31.823 0.071 0.000 1.052 32 V HN 1.083 nan 8.190 nan 0.000 0.452 33 T N -0.133 114.479 114.554 0.097 0.000 2.901 33 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 33 T C -1.834 172.925 174.700 0.099 0.000 1.084 33 T CA -0.563 61.582 62.100 0.075 0.000 1.008 33 T CB 1.830 70.740 68.868 0.071 0.000 1.170 33 T HN 0.197 nan 8.240 nan 0.000 0.509 34 D N 3.207 123.611 120.400 0.006 0.000 2.295 34 D HA 0.273 4.913 4.640 -0.000 0.000 0.248 34 D C 0.517 176.802 176.300 -0.025 0.000 1.154 34 D CA -0.101 53.824 54.000 -0.125 0.000 0.857 34 D CB 0.917 41.634 40.800 -0.138 0.000 1.117 34 D HN 0.545 nan 8.370 nan 0.000 0.468 35 F N 1.841 121.712 119.950 -0.131 0.000 2.485 35 F HA 0.198 4.725 4.527 -0.000 0.000 0.274 35 F C 1.495 177.252 175.800 -0.071 0.000 0.963 35 F CA -0.144 57.803 58.000 -0.089 0.000 1.169 35 F CB -0.533 38.420 39.000 -0.079 0.000 1.145 35 F HN 0.213 nan 8.300 nan 0.000 0.682 36 N N -0.044 118.500 118.700 -0.261 0.000 2.528 36 N HA 0.036 4.776 4.740 -0.000 0.000 0.208 36 N C 0.745 176.110 175.510 -0.241 0.000 1.218 36 N CA 0.830 53.803 53.050 -0.127 0.000 1.112 36 N CB -0.090 38.427 38.487 0.049 0.000 1.423 36 N HN 0.254 nan 8.380 nan 0.000 0.497 37 D N 0.037 120.293 120.400 -0.240 0.000 2.395 37 D HA 0.114 4.754 4.640 -0.000 0.000 0.213 37 D C -0.549 175.586 176.300 -0.275 0.000 1.110 37 D CA -0.038 53.851 54.000 -0.185 0.000 0.835 37 D CB 0.091 40.849 40.800 -0.070 0.000 0.965 37 D HN 0.069 nan 8.370 nan 0.000 0.505 38 V N 0.896 120.417 119.914 -0.654 0.000 2.407 38 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 38 V C 0.186 175.804 176.094 -0.793 0.000 1.037 38 V CA -0.720 61.060 62.300 -0.868 0.000 0.900 38 V CB 1.535 32.322 31.823 -1.727 0.000 0.983 38 V HN -0.058 nan 8.190 nan 0.000 0.459 39 K N 3.704 123.830 120.400 -0.456 0.000 2.098 39 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 39 K C 0.084 176.538 176.600 -0.244 0.000 0.973 39 K CA -0.272 55.831 56.287 -0.307 0.000 0.898 39 K CB 1.441 33.835 32.500 -0.177 0.000 1.057 39 K HN 0.805 nan 8.250 nan 0.000 0.447 40 A N 2.089 124.815 122.820 -0.156 0.000 2.545 40 A HA 0.412 4.732 4.320 -0.000 0.000 0.253 40 A C 1.102 178.659 177.584 -0.044 0.000 1.074 40 A CA 1.119 53.114 52.037 -0.071 0.000 0.760 40 A CB -1.199 17.781 19.000 -0.033 0.000 1.005 40 A HN 1.049 nan 8.150 nan 0.000 0.506 41 G N 1.373 110.165 108.800 -0.014 0.000 2.278 41 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.210 41 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.210 41 G C 0.669 175.580 174.900 0.018 0.000 1.000 41 G CA 0.408 45.512 45.100 0.007 0.000 0.635 41 G HN 1.583 nan 8.290 nan 0.000 0.495 42 T N 1.932 116.484 114.554 -0.004 0.000 2.832 42 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 42 T C 0.885 175.663 174.700 0.129 0.000 0.968 42 T CA 0.936 63.057 62.100 0.035 0.000 1.107 42 T CB 0.664 69.530 68.868 -0.004 0.000 0.916 42 T HN 1.298 nan 8.240 nan 0.000 0.517 43 S N 3.774 119.555 115.700 0.136 0.000 2.562 43 S HA 0.679 5.148 4.470 -0.000 0.000 0.275 43 S C 0.808 175.534 174.600 0.209 0.000 1.281 43 S CA -0.480 57.805 58.200 0.141 0.000 1.045 43 S CB 1.498 64.699 63.200 0.002 0.000 0.962 43 S HN 0.942 nan 8.310 nan 0.000 0.503 44 G N 1.946 110.842 108.800 0.159 0.000 3.392 44 G HA2 0.680 4.639 3.960 -0.000 0.000 0.188 44 G HA3 0.680 4.639 3.960 -0.000 0.000 0.188 44 G C 0.389 175.173 174.900 -0.194 0.000 1.485 44 G CA -0.425 44.669 45.100 -0.010 0.000 0.943 44 G HN 1.037 nan 8.290 nan 0.000 0.627 45 G N -1.724 106.855 108.800 -0.368 0.000 2.543 45 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 45 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 45 G C -1.469 173.273 174.900 -0.264 0.000 1.310 45 G CA -0.738 44.271 45.100 -0.152 0.000 1.025 45 G HN 0.355 nan 8.290 nan 0.000 0.502 46 W N -0.025 121.093 121.300 -0.303 0.000 2.329 46 W HA 0.535 5.195 4.660 -0.000 0.000 0.312 46 W C -0.315 176.020 176.519 -0.308 0.000 1.054 46 W CA -0.678 56.469 57.345 -0.330 0.000 1.245 46 W CB 1.291 30.439 29.460 -0.519 0.000 1.255 46 W HN 0.175 nan 8.180 nan 0.000 0.436 47 V N 3.369 123.227 119.914 -0.093 0.000 2.837 47 V HA 0.078 4.197 4.120 -0.000 0.000 0.310 47 V C 1.147 177.239 176.094 -0.004 0.000 1.059 47 V CA -0.405 61.850 62.300 -0.075 0.000 1.004 47 V CB 1.868 33.608 31.823 -0.138 0.000 1.045 47 V HN 0.654 nan 8.190 nan 0.000 0.465 48 D N 1.490 121.911 120.400 0.035 0.000 2.097 48 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 48 D C 0.327 176.655 176.300 0.046 0.000 0.984 48 D CA 1.572 55.614 54.000 0.069 0.000 0.826 48 D CB 0.580 41.453 40.800 0.122 0.000 0.973 48 D HN 0.729 nan 8.370 nan 0.000 0.460 49 A N 0.720 123.560 122.820 0.033 0.000 2.528 49 A HA 0.162 4.482 4.320 -0.000 0.000 0.306 49 A C -0.979 176.626 177.584 0.036 0.000 1.042 49 A CA -0.585 51.473 52.037 0.034 0.000 0.950 49 A CB 0.726 19.747 19.000 0.035 0.000 1.374 49 A HN 0.092 nan 8.150 nan 0.000 0.387 50 D N 1.705 122.139 120.400 0.057 0.000 2.982 50 D HA -0.053 4.587 4.640 -0.000 0.000 0.222 50 D C 0.810 177.140 176.300 0.051 0.000 1.124 50 D CA 2.229 56.284 54.000 0.093 0.000 0.810 50 D CB 0.208 41.072 40.800 0.107 0.000 1.152 50 D HN 0.794 nan 8.370 nan 0.000 0.538 51 N N 2.189 120.918 118.700 0.048 0.000 2.461 51 N HA -0.153 4.587 4.740 -0.000 0.000 0.332 51 N C 0.655 176.174 175.510 0.016 0.000 1.574 51 N CA 0.645 53.708 53.050 0.023 0.000 3.096 51 N CB -0.562 37.934 38.487 0.014 0.000 1.662 51 N HN 0.162 nan 8.380 nan 0.000 1.135 52 V N 1.145 121.067 119.914 0.013 0.000 2.300 52 V HA 0.234 4.354 4.120 -0.000 0.000 0.241 52 V C 1.229 177.318 176.094 -0.008 0.000 1.034 52 V CA 0.969 63.262 62.300 -0.012 0.000 1.021 52 V CB -0.228 31.575 31.823 -0.033 0.000 0.662 52 V HN 0.322 nan 8.190 nan 0.000 0.458 53 L N 2.014 123.235 121.223 -0.003 0.000 2.375 53 L HA 0.281 4.621 4.340 -0.000 0.000 0.276 53 L C 0.616 177.576 176.870 0.150 0.000 1.162 53 L CA -0.058 54.786 54.840 0.008 0.000 0.991 53 L CB 0.551 42.501 42.059 -0.182 0.000 1.315 53 L HN 0.354 nan 8.230 nan 0.000 0.431 54 S N 2.229 117.976 115.700 0.079 0.000 2.599 54 S HA -0.166 4.304 4.470 -0.000 0.000 0.303 54 S C 0.950 175.587 174.600 0.062 0.000 1.267 54 S CA 0.033 58.266 58.200 0.054 0.000 1.055 54 S CB 0.929 64.144 63.200 0.025 0.000 0.790 54 S HN 0.770 nan 8.310 nan 0.000 0.500 55 Q N 2.019 121.795 119.800 -0.040 0.000 2.482 55 Q HA 0.168 4.507 4.340 -0.000 0.000 0.209 55 Q C 0.116 176.039 176.000 -0.129 0.000 0.961 55 Q CA 1.055 56.754 55.803 -0.173 0.000 0.945 55 Q CB 0.149 28.732 28.738 -0.259 0.000 1.012 55 Q HN 0.726 nan 8.270 nan 0.000 0.515 56 Q N -1.825 117.935 119.800 -0.067 0.000 2.385 56 Q HA 0.699 5.039 4.340 -0.000 0.000 0.262 56 Q C 0.079 176.060 176.000 -0.033 0.000 1.050 56 Q CA -0.049 55.721 55.803 -0.055 0.000 0.903 56 Q CB 1.040 29.758 28.738 -0.033 0.000 1.325 56 Q HN 0.194 nan 8.270 nan 0.000 0.485 57 G N 0.497 109.290 108.800 -0.012 0.000 2.697 57 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.240 57 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.240 57 G C -0.491 174.429 174.900 0.034 0.000 1.346 57 G CA 0.061 45.176 45.100 0.024 0.000 0.887 57 G HN 0.652 nan 8.290 nan 0.000 0.569 58 D N -0.291 120.175 120.400 0.110 0.000 2.407 58 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 58 D C 1.844 178.310 176.300 0.278 0.000 1.083 58 D CA 0.781 54.918 54.000 0.229 0.000 0.844 58 D CB -0.490 40.462 40.800 0.253 0.000 0.967 58 D HN 0.961 nan 8.370 nan 0.000 0.506 59 C N 1.159 120.576 119.300 0.195 0.000 2.378 59 C HA 0.164 4.624 4.460 -0.000 0.000 0.395 59 C C 0.380 175.559 174.990 0.314 0.000 1.476 59 C CA -0.984 58.168 59.018 0.223 0.000 1.541 59 C CB -0.886 26.933 27.740 0.132 0.000 2.524 59 C HN 0.376 nan 8.230 nan 0.000 0.595 60 W N 3.759 125.103 121.300 0.073 0.000 3.363 60 W HA 0.563 5.223 4.660 -0.000 0.000 0.306 60 W C -2.028 174.441 176.519 -0.082 0.000 1.253 60 W CA -1.554 55.753 57.345 -0.063 0.000 1.195 60 W CB 1.227 30.634 29.460 -0.088 0.000 1.366 60 W HN 0.682 nan 8.180 nan 0.000 0.551 61 I N 5.742 125.704 120.570 -1.014 0.000 2.306 61 I HA 0.079 4.249 4.170 -0.000 0.000 0.288 61 I C 0.202 175.954 176.117 -0.608 0.000 1.036 61 I CA -0.486 60.474 61.300 -0.567 0.000 1.221 61 I CB 0.865 38.564 38.000 -0.502 0.000 1.385 61 I HN 0.415 nan 8.210 nan 0.000 0.472 62 Y N 2.508 122.842 120.300 0.057 0.000 2.153 62 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 62 Y C 1.534 177.541 175.900 0.179 0.000 1.119 62 Y CA 0.718 58.988 58.100 0.283 0.000 1.116 62 Y CB -0.178 38.462 38.460 0.300 0.000 1.004 62 Y HN 0.475 nan 8.280 nan 0.000 0.501 63 D N 1.665 122.245 120.400 0.301 0.000 2.458 63 D HA -0.087 4.553 4.640 -0.000 0.000 0.243 63 D C -0.091 176.330 176.300 0.202 0.000 1.146 63 D CA 0.267 54.401 54.000 0.223 0.000 0.877 63 D CB 0.643 41.555 40.800 0.187 0.000 1.176 63 D HN 0.419 nan 8.370 nan 0.000 0.461 64 E N 2.870 123.212 120.200 0.237 0.000 2.322 64 E HA 0.019 4.368 4.350 -0.000 0.000 0.195 64 E C 0.208 177.061 176.600 0.422 0.000 1.198 64 E CA -0.039 56.572 56.400 0.351 0.000 1.132 64 E CB 0.266 30.168 29.700 0.337 0.000 1.213 64 E HN 0.357 nan 8.360 nan 0.000 0.450 65 N N -0.301 118.566 118.700 0.278 0.000 2.200 65 N HA 0.038 4.778 4.740 -0.000 0.000 0.233 65 N C 0.170 175.743 175.510 0.106 0.000 1.236 65 N CA 0.030 53.193 53.050 0.187 0.000 0.845 65 N CB 0.486 39.063 38.487 0.149 0.000 1.257 65 N HN 0.029 nan 8.380 nan 0.000 0.472 66 A N 1.899 124.790 122.820 0.119 0.000 2.587 66 A HA 0.224 4.544 4.320 -0.000 0.000 0.235 66 A C 0.215 177.803 177.584 0.007 0.000 1.044 66 A CA 0.669 52.747 52.037 0.068 0.000 0.754 66 A CB -0.157 18.883 19.000 0.066 0.000 0.968 66 A HN 0.195 nan 8.150 nan 0.000 0.509 67 M N 1.812 121.418 119.600 0.010 0.000 2.383 67 M HA 0.582 5.062 4.480 -0.000 0.000 0.325 67 M C -0.174 176.170 176.300 0.074 0.000 1.092 67 M CA -0.059 55.247 55.300 0.009 0.000 0.961 67 M CB 2.465 35.089 32.600 0.041 0.000 1.672 67 M HN 0.797 nan 8.290 nan 0.000 0.438 68 A N 3.041 125.903 122.820 0.070 0.000 2.569 68 A HA 0.666 4.986 4.320 -0.000 0.000 0.282 68 A C -0.712 176.911 177.584 0.065 0.000 1.165 68 A CA -0.585 51.446 52.037 -0.010 0.000 0.747 68 A CB -0.007 18.959 19.000 -0.057 0.000 1.215 68 A HN 0.984 nan 8.150 nan 0.000 0.431 69 F N -0.123 119.781 119.950 -0.078 0.000 2.880 69 F HA 0.649 5.176 4.527 -0.000 0.000 0.346 69 F C 0.918 176.692 175.800 -0.044 0.000 1.054 69 F CA 0.349 58.298 58.000 -0.086 0.000 1.151 69 F CB -0.165 38.742 39.000 -0.155 0.000 1.066 69 F HN 0.524 nan 8.300 nan 0.000 0.566 70 A N 1.556 124.236 122.820 -0.233 0.000 3.988 70 A HA 0.602 4.922 4.320 -0.000 0.000 0.172 70 A C 1.941 179.498 177.584 -0.044 0.000 1.739 70 A CA 0.462 52.453 52.037 -0.077 0.000 1.323 70 A CB -1.315 17.606 19.000 -0.132 0.000 1.178 70 A HN 0.316 nan 8.150 nan 0.000 0.402 71 G N -0.803 107.960 108.800 -0.061 0.000 3.042 71 G HA2 0.329 4.289 3.960 -0.000 0.000 0.212 71 G HA3 0.329 4.289 3.960 -0.000 0.000 0.212 71 G C 0.343 175.208 174.900 -0.059 0.000 1.166 71 G CA 0.621 45.695 45.100 -0.043 0.000 0.767 71 G HN 0.514 nan 8.290 nan 0.000 0.546 72 T N 1.823 116.321 114.554 -0.093 0.000 2.903 72 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 72 T C -0.192 174.473 174.700 -0.059 0.000 1.041 72 T CA 0.887 62.929 62.100 -0.096 0.000 1.138 72 T CB 0.525 69.314 68.868 -0.133 0.000 1.040 72 T HN 0.419 nan 8.240 nan 0.000 0.524 73 E N 2.492 122.664 120.200 -0.048 0.000 2.283 73 E HA 0.355 4.705 4.350 -0.000 0.000 0.258 73 E C -0.805 175.783 176.600 -0.020 0.000 0.893 73 E CA -0.459 55.924 56.400 -0.028 0.000 0.798 73 E CB 1.551 31.238 29.700 -0.021 0.000 1.242 73 E HN 0.507 nan 8.360 nan 0.000 0.414 74 I N 3.152 123.713 120.570 -0.014 0.000 2.307 74 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 74 I C 0.535 176.664 176.117 0.020 0.000 1.021 74 I CA -0.151 61.151 61.300 0.003 0.000 1.224 74 I CB 0.964 38.961 38.000 -0.007 0.000 1.376 74 I HN 0.516 nan 8.210 nan 0.000 0.470 75 T N 1.722 116.293 114.554 0.028 0.000 2.762 75 T HA 0.874 5.224 4.350 -0.000 0.000 0.272 75 T C 0.652 175.381 174.700 0.050 0.000 0.982 75 T CA -0.059 62.060 62.100 0.033 0.000 1.013 75 T CB 1.590 70.469 68.868 0.019 0.000 1.309 75 T HN 0.877 nan 8.240 nan 0.000 0.572 76 G N 1.235 110.062 108.800 0.045 0.000 2.556 76 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.283 76 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.283 76 G C 0.228 175.175 174.900 0.079 0.000 1.177 76 G CA 0.404 45.537 45.100 0.055 0.000 0.978 76 G HN 1.008 nan 8.290 nan 0.000 0.554 77 N N 1.424 120.182 118.700 0.097 0.000 2.235 77 N HA 0.501 5.241 4.740 -0.000 0.000 0.231 77 N C 0.657 176.262 175.510 0.158 0.000 1.177 77 N CA 0.026 53.153 53.050 0.128 0.000 0.874 77 N CB 0.841 39.393 38.487 0.109 0.000 1.097 77 N HN 0.909 nan 8.380 nan 0.000 0.518 78 A N 1.501 124.411 122.820 0.150 0.000 2.555 78 A HA 0.112 4.432 4.320 -0.000 0.000 0.233 78 A C 0.411 178.142 177.584 0.246 0.000 1.060 78 A CA 0.608 52.752 52.037 0.179 0.000 0.759 78 A CB 0.304 19.391 19.000 0.145 0.000 0.995 78 A HN 0.324 nan 8.150 nan 0.000 0.506 79 R N 0.360 121.037 120.500 0.294 0.000 2.711 79 R HA 0.674 5.014 4.340 -0.000 0.000 0.284 79 R C -1.175 175.388 176.300 0.439 0.000 0.968 79 R CA -0.478 55.859 56.100 0.395 0.000 0.924 79 R CB 1.701 32.128 30.300 0.210 0.000 1.162 79 R HN 0.683 nan 8.270 nan 0.000 0.465 80 I N 2.417 123.272 120.570 0.475 0.000 2.493 80 I HA 0.108 4.278 4.170 -0.000 0.000 0.279 80 I C 1.127 177.512 176.117 0.447 0.000 1.045 80 I CA -0.244 61.274 61.300 0.364 0.000 1.106 80 I CB 2.002 40.120 38.000 0.197 0.000 1.216 80 I HN 0.835 nan 8.210 nan 0.000 0.459 81 T N 1.914 116.698 114.554 0.383 0.000 2.814 81 T HA 0.126 4.476 4.350 -0.000 0.000 0.254 81 T C 0.922 175.762 174.700 0.233 0.000 1.037 81 T CA 0.558 62.825 62.100 0.279 0.000 1.143 81 T CB 0.248 69.302 68.868 0.310 0.000 0.866 81 T HN 0.387 nan 8.240 nan 0.000 0.431 82 Q N 0.964 120.878 119.800 0.190 0.000 2.934 82 Q HA 0.432 4.772 4.340 -0.000 0.000 0.219 82 Q C -2.830 173.246 176.000 0.126 0.000 1.024 82 Q CA -2.430 53.459 55.803 0.144 0.000 0.928 82 Q CB -0.393 28.409 28.738 0.107 0.000 1.594 82 Q HN 0.094 nan 8.270 nan 0.000 0.485 83 P HA 0.135 nan 4.420 nan 0.000 0.268 83 P C -0.860 176.490 177.300 0.082 0.000 1.282 83 P CA 0.331 63.488 63.100 0.095 0.000 0.880 83 P CB 0.040 31.792 31.700 0.086 0.000 0.971 84 C N 2.296 121.647 119.300 0.084 0.000 2.668 84 C HA 0.808 5.268 4.460 -0.000 0.000 0.355 84 C C 0.108 175.155 174.990 0.095 0.000 1.277 84 C CA -0.303 58.760 59.018 0.076 0.000 1.787 84 C CB 1.750 29.526 27.740 0.061 0.000 2.233 84 C HN 0.496 nan 8.230 nan 0.000 0.495 85 T N 0.251 114.875 114.554 0.115 0.000 3.176 85 T HA 0.493 4.843 4.350 -0.000 0.000 0.337 85 T C -1.085 173.724 174.700 0.181 0.000 0.957 85 T CA -0.357 61.858 62.100 0.192 0.000 1.092 85 T CB -0.295 68.750 68.868 0.295 0.000 1.018 85 T HN 0.619 nan 8.240 nan 0.000 0.473 86 L N 2.308 123.560 121.223 0.049 0.000 2.294 86 L HA 0.863 5.203 4.340 -0.000 0.000 0.283 86 L C -1.089 175.636 176.870 -0.241 0.000 1.015 86 L CA -1.385 53.382 54.840 -0.123 0.000 0.831 86 L CB 0.201 42.196 42.059 -0.107 0.000 1.217 86 L HN 0.738 nan 8.230 nan 0.000 0.420 87 Y N 2.010 122.006 120.300 -0.506 0.000 2.362 87 Y HA 0.703 5.253 4.550 -0.000 0.000 0.326 87 Y C -0.615 175.011 175.900 -0.457 0.000 1.083 87 Y CA -1.182 56.435 58.100 -0.805 0.000 1.073 87 Y CB 1.512 38.883 38.460 -1.815 0.000 1.211 87 Y HN 0.659 nan 8.280 nan 0.000 0.433 88 N N 3.878 122.387 118.700 -0.318 0.000 4.822 88 N HA -0.152 4.588 4.740 -0.000 0.000 0.289 88 N C -0.888 174.527 175.510 -0.158 0.000 0.815 88 N CA -0.015 52.916 53.050 -0.197 0.000 0.750 88 N CB -0.946 37.422 38.487 -0.198 0.000 1.647 88 N HN 0.975 nan 8.380 nan 0.000 0.647 89 N N -1.856 116.778 118.700 -0.110 0.000 2.666 89 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 89 N C -0.062 175.391 175.510 -0.095 0.000 1.118 89 N CA 1.063 54.064 53.050 -0.082 0.000 0.722 89 N CB -0.722 37.728 38.487 -0.061 0.000 1.050 89 N HN 0.358 nan 8.380 nan 0.000 0.550 90 V N 0.644 120.480 119.914 -0.131 0.000 2.763 90 V HA 0.028 4.148 4.120 -0.000 0.000 0.306 90 V C 0.957 177.003 176.094 -0.081 0.000 1.059 90 V CA 0.574 62.798 62.300 -0.127 0.000 1.138 90 V CB 1.048 32.770 31.823 -0.169 0.000 0.940 90 V HN 0.165 nan 8.190 nan 0.000 0.489 91 R N 4.187 124.652 120.500 -0.060 0.000 2.476 91 R HA 0.744 5.084 4.340 -0.000 0.000 0.305 91 R C -1.145 175.146 176.300 -0.016 0.000 0.965 91 R CA -0.312 55.767 56.100 -0.035 0.000 0.867 91 R CB 1.285 31.567 30.300 -0.030 0.000 1.176 91 R HN 0.643 nan 8.270 nan 0.000 0.447 92 I N 0.620 121.187 120.570 -0.004 0.000 2.692 92 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 92 I C 0.188 176.323 176.117 0.031 0.000 1.200 92 I CA -0.600 60.713 61.300 0.021 0.000 1.036 92 I CB 2.874 40.889 38.000 0.024 0.000 1.258 92 I HN 0.733 nan 8.210 nan 0.000 0.421 93 G N 3.783 112.612 108.800 0.047 0.000 4.890 93 G HA2 0.145 4.105 3.960 -0.000 0.000 0.225 93 G HA3 0.145 4.105 3.960 -0.000 0.000 0.225 93 G C -0.837 174.096 174.900 0.055 0.000 2.100 93 G CA -0.273 44.856 45.100 0.048 0.000 0.773 93 G HN 0.544 nan 8.290 nan 0.000 0.279 94 D N -0.247 120.197 120.400 0.073 0.000 3.322 94 D HA 0.126 4.766 4.640 -0.000 0.000 0.154 94 D C 0.471 176.825 176.300 0.091 0.000 1.217 94 D CA -0.323 53.721 54.000 0.073 0.000 1.523 94 D CB 0.367 41.210 40.800 0.071 0.000 1.353 94 D HN 0.041 nan 8.370 nan 0.000 0.208 95 N N 0.436 119.195 118.700 0.098 0.000 2.238 95 N HA 0.137 4.877 4.740 -0.000 0.000 0.222 95 N C -0.630 174.968 175.510 0.145 0.000 1.133 95 N CA 0.011 53.126 53.050 0.107 0.000 0.854 95 N CB 0.550 39.091 38.487 0.090 0.000 1.041 95 N HN -0.105 nan 8.380 nan 0.000 0.510 96 V N 1.194 121.198 119.914 0.149 0.000 2.901 96 V HA -0.034 4.086 4.120 -0.000 0.000 0.307 96 V C -0.402 175.859 176.094 0.279 0.000 1.084 96 V CA 0.490 62.897 62.300 0.178 0.000 1.184 96 V CB 0.304 32.207 31.823 0.133 0.000 0.941 96 V HN 0.378 nan 8.190 nan 0.000 0.493 97 W N 6.860 128.190 121.300 0.050 0.000 2.830 97 W HA 0.602 5.262 4.660 -0.000 0.000 0.335 97 W C -1.212 175.330 176.519 0.037 0.000 1.043 97 W CA -1.549 55.825 57.345 0.049 0.000 1.239 97 W CB 0.965 30.447 29.460 0.036 0.000 1.378 97 W HN 0.351 nan 8.180 nan 0.000 0.456 98 I N 6.190 126.835 120.570 0.125 0.000 2.330 98 I HA 0.079 4.249 4.170 -0.000 0.000 0.289 98 I C 0.627 176.608 176.117 -0.227 0.000 1.001 98 I CA -0.172 61.043 61.300 -0.143 0.000 1.193 98 I CB 1.651 39.657 38.000 0.010 0.000 1.345 98 I HN 0.453 nan 8.210 nan 0.000 0.461 99 D N 4.605 124.679 120.400 -0.544 0.000 2.305 99 D HA 0.020 4.660 4.640 -0.000 0.000 0.206 99 D C 0.974 177.229 176.300 -0.076 0.000 0.974 99 D CA 0.857 54.664 54.000 -0.322 0.000 0.871 99 D CB 0.519 40.952 40.800 -0.612 0.000 0.947 99 D HN 0.346 nan 8.370 nan 0.000 0.516 100 R N -0.574 119.873 120.500 -0.088 0.000 2.398 100 R HA 0.212 4.552 4.340 -0.000 0.000 0.121 100 R C -1.489 174.790 176.300 -0.035 0.000 0.817 100 R CA 0.364 56.451 56.100 -0.022 0.000 0.778 100 R CB -0.857 29.436 30.300 -0.012 0.000 1.120 100 R HN 0.111 nan 8.270 nan 0.000 0.611 101 A N 0.078 122.872 122.820 -0.044 0.000 2.468 101 A HA 0.823 5.143 4.320 -0.000 0.000 0.270 101 A C -1.167 176.414 177.584 -0.005 0.000 1.217 101 A CA -0.470 51.544 52.037 -0.039 0.000 0.908 101 A CB 0.958 19.913 19.000 -0.075 0.000 1.423 101 A HN 0.187 nan 8.150 nan 0.000 0.459 102 D N 0.049 120.445 120.400 -0.007 0.000 2.620 102 D HA 0.544 5.184 4.640 -0.000 0.000 0.252 102 D C -1.429 174.837 176.300 -0.057 0.000 1.207 102 D CA 0.122 54.130 54.000 0.014 0.000 0.884 102 D CB 1.388 42.236 40.800 0.080 0.000 1.262 102 D HN 0.189 nan 8.370 nan 0.000 0.552 103 I N 1.703 122.209 120.570 -0.106 0.000 2.321 103 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 103 I C 1.196 177.107 176.117 -0.344 0.000 0.998 103 I CA 0.063 61.262 61.300 -0.169 0.000 1.227 103 I CB 1.538 39.459 38.000 -0.132 0.000 1.368 103 I HN 0.206 nan 8.210 nan 0.000 0.466 104 S N 3.507 118.982 115.700 -0.376 0.000 2.500 104 S HA 0.183 4.653 4.470 -0.000 0.000 0.174 104 S C 0.686 174.981 174.600 -0.508 0.000 0.857 104 S CA -0.055 57.767 58.200 -0.630 0.000 0.905 104 S CB 0.024 62.980 63.200 -0.407 0.000 0.819 104 S HN 0.616 nan 8.310 nan 0.000 0.557 105 D N 1.253 121.478 120.400 -0.291 0.000 2.063 105 D HA 0.194 4.834 4.640 -0.000 0.000 0.289 105 D C 1.099 177.305 176.300 -0.157 0.000 1.111 105 D CA 0.276 54.157 54.000 -0.198 0.000 1.023 105 D CB -0.800 39.927 40.800 -0.122 0.000 1.152 105 D HN 0.423 nan 8.370 nan 0.000 0.465 106 G N -0.174 108.564 108.800 -0.104 0.000 3.180 106 G HA2 0.369 4.329 3.960 -0.000 0.000 0.252 106 G HA3 0.369 4.329 3.960 -0.000 0.000 0.252 106 G C -0.121 174.735 174.900 -0.073 0.000 0.871 106 G CA -0.053 44.999 45.100 -0.081 0.000 1.979 106 G HN 0.414 nan 8.290 nan 0.000 0.624 107 A N 1.702 124.468 122.820 -0.091 0.000 2.301 107 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 107 A C 0.474 178.030 177.584 -0.046 0.000 1.185 107 A CA -0.701 51.296 52.037 -0.067 0.000 0.830 107 A CB 0.762 19.710 19.000 -0.086 0.000 1.112 107 A HN 0.488 nan 8.150 nan 0.000 0.508 108 R N 2.671 123.162 120.500 -0.014 0.000 2.275 108 R HA 0.445 4.785 4.340 -0.000 0.000 0.326 108 R C -1.204 175.120 176.300 0.039 0.000 0.973 108 R CA -0.180 55.921 56.100 0.001 0.000 0.854 108 R CB 1.159 31.456 30.300 -0.004 0.000 1.156 108 R HN 0.710 nan 8.270 nan 0.000 0.487 109 I N 1.769 122.360 120.570 0.036 0.000 2.359 109 I HA 0.268 4.437 4.170 -0.000 0.000 0.294 109 I C 0.511 176.676 176.117 0.081 0.000 0.987 109 I CA -0.148 61.191 61.300 0.065 0.000 1.225 109 I CB 1.878 39.903 38.000 0.042 0.000 1.366 109 I HN 0.571 nan 8.210 nan 0.000 0.466 110 S N 3.357 119.131 115.700 0.123 0.000 3.853 110 S HA 0.213 4.683 4.470 -0.000 0.000 0.186 110 S C 0.588 175.259 174.600 0.118 0.000 0.956 110 S CA -0.470 57.797 58.200 0.112 0.000 1.468 110 S CB -0.099 63.168 63.200 0.112 0.000 0.854 110 S HN 0.654 nan 8.310 nan 0.000 0.807 111 D N 2.910 123.390 120.400 0.134 0.000 2.417 111 D HA -0.165 4.475 4.640 -0.000 0.000 0.311 111 D C 0.483 176.850 176.300 0.111 0.000 1.408 111 D CA 1.330 55.400 54.000 0.117 0.000 1.205 111 D CB -0.502 40.380 40.800 0.136 0.000 1.989 111 D HN 0.381 nan 8.370 nan 0.000 0.643 112 N N -0.180 118.587 118.700 0.112 0.000 2.282 112 N HA 0.133 4.873 4.740 -0.000 0.000 0.240 112 N C -0.340 175.243 175.510 0.122 0.000 1.182 112 N CA -0.101 53.018 53.050 0.115 0.000 0.874 112 N CB 1.401 39.949 38.487 0.100 0.000 1.126 112 N HN -0.017 nan 8.380 nan 0.000 0.516 113 V N 1.327 121.307 119.914 0.110 0.000 3.178 113 V HA 0.002 4.122 4.120 -0.000 0.000 0.306 113 V C 0.747 176.896 176.094 0.092 0.000 1.107 113 V CA 0.689 63.038 62.300 0.082 0.000 1.195 113 V CB 0.976 32.839 31.823 0.067 0.000 0.993 113 V HN 0.179 nan 8.190 nan 0.000 0.493 114 T N 4.795 119.366 114.554 0.028 0.000 2.928 114 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 114 T C -0.900 173.710 174.700 -0.150 0.000 1.000 114 T CA -0.262 61.805 62.100 -0.055 0.000 0.989 114 T CB 0.855 69.696 68.868 -0.045 0.000 1.005 114 T HN 0.333 nan 8.240 nan 0.000 0.442 115 I N 3.509 123.939 120.570 -0.233 0.000 2.436 115 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 115 I C -0.179 175.742 176.117 -0.327 0.000 1.010 115 I CA -0.771 60.403 61.300 -0.209 0.000 1.098 115 I CB 1.785 39.703 38.000 -0.135 0.000 1.266 115 I HN 0.671 nan 8.210 nan 0.000 0.434 116 Q N 4.584 124.218 119.800 -0.276 0.000 2.263 116 Q HA 0.360 4.700 4.340 -0.000 0.000 0.266 116 Q C -0.352 175.543 176.000 -0.175 0.000 1.002 116 Q CA -0.386 55.242 55.803 -0.292 0.000 0.790 116 Q CB 1.716 30.233 28.738 -0.368 0.000 1.272 116 Q HN 0.781 nan 8.270 nan 0.000 0.435 117 S N 1.190 116.809 115.700 -0.134 0.000 3.447 117 S HA -0.180 4.290 4.470 -0.000 0.000 0.371 117 S C -0.535 174.010 174.600 -0.090 0.000 0.951 117 S CA 1.093 59.238 58.200 -0.091 0.000 1.269 117 S CB -2.158 60.990 63.200 -0.087 0.000 0.919 117 S HN 0.642 nan 8.310 nan 0.000 0.516 118 S N -0.140 115.512 115.700 -0.081 0.000 2.776 118 S HA 0.870 5.340 4.470 -0.000 0.000 0.292 118 S C -0.703 173.864 174.600 -0.055 0.000 1.187 118 S CA -0.761 57.397 58.200 -0.070 0.000 0.834 118 S CB 2.121 65.273 63.200 -0.080 0.000 1.199 118 S HN 0.678 nan 8.310 nan 0.000 0.514 119 S N 0.910 116.579 115.700 -0.052 0.000 2.594 119 S HA 0.635 5.105 4.470 -0.000 0.000 0.296 119 S C -1.205 173.356 174.600 -0.066 0.000 1.124 119 S CA -0.645 57.525 58.200 -0.050 0.000 1.011 119 S CB 1.531 64.709 63.200 -0.036 0.000 1.016 119 S HN 0.475 nan 8.310 nan 0.000 0.485 120 V N 3.860 123.729 119.914 -0.076 0.000 2.409 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 120 V C 0.816 176.845 176.094 -0.108 0.000 1.020 120 V CA -0.610 61.639 62.300 -0.084 0.000 0.848 120 V CB 1.462 33.240 31.823 -0.075 0.000 0.990 120 V HN 0.904 nan 8.190 nan 0.000 0.430 121 R N 2.975 123.411 120.500 -0.107 0.000 1.855 121 R HA 0.281 4.621 4.340 -0.000 0.000 0.168 121 R C 1.125 177.349 176.300 -0.127 0.000 1.791 121 R CA -0.032 55.994 56.100 -0.123 0.000 1.428 121 R CB 0.080 30.318 30.300 -0.103 0.000 1.037 121 R HN 0.707 nan 8.270 nan 0.000 0.483 122 E N 1.421 121.559 120.200 -0.103 0.000 3.570 122 E HA -0.015 4.335 4.350 -0.000 0.000 0.298 122 E C -0.529 176.027 176.600 -0.074 0.000 1.489 122 E CA 0.239 56.586 56.400 -0.088 0.000 1.457 122 E CB 0.076 29.732 29.700 -0.074 0.000 1.247 122 E HN 0.354 nan 8.360 nan 0.000 0.778 123 E N 0.634 120.800 120.200 -0.058 0.000 2.161 123 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 123 E C -0.057 176.528 176.600 -0.024 0.000 1.185 123 E CA -0.044 56.332 56.400 -0.041 0.000 0.938 123 E CB -0.332 29.348 29.700 -0.034 0.000 1.023 123 E HN 0.361 nan 8.360 nan 0.000 0.433 124 C N 0.423 119.715 119.300 -0.013 0.000 3.323 124 C HA 0.904 5.364 4.460 -0.000 0.000 0.324 124 C C -1.022 173.996 174.990 0.046 0.000 1.428 124 C CA -0.805 58.224 59.018 0.017 0.000 1.368 124 C CB 1.197 28.940 27.740 0.004 0.000 1.731 124 C HN 0.682 nan 8.230 nan 0.000 0.455 125 A N 1.251 124.137 122.820 0.109 0.000 2.375 125 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 125 A C -1.080 176.671 177.584 0.278 0.000 1.066 125 A CA -0.420 51.727 52.037 0.184 0.000 0.722 125 A CB 0.616 19.732 19.000 0.193 0.000 1.206 125 A HN 0.958 nan 8.150 nan 0.000 0.435 126 I N 3.350 124.054 120.570 0.223 0.000 2.382 126 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 126 I C -0.187 176.072 176.117 0.236 0.000 1.002 126 I CA -0.414 60.974 61.300 0.146 0.000 1.135 126 I CB 1.238 39.272 38.000 0.056 0.000 1.288 126 I HN 0.918 nan 8.210 nan 0.000 0.448 127 Y N 2.975 123.340 120.300 0.109 0.000 2.729 127 Y HA 0.513 5.062 4.550 -0.000 0.000 0.266 127 Y C 1.162 177.124 175.900 0.104 0.000 1.064 127 Y CA -0.405 57.747 58.100 0.087 0.000 1.251 127 Y CB -0.396 38.093 38.460 0.049 0.000 1.379 127 Y HN 0.403 nan 8.280 nan 0.000 0.569 128 G N 1.092 109.871 108.800 -0.035 0.000 3.056 128 G HA2 0.099 4.059 3.960 -0.000 0.000 0.175 128 G HA3 0.099 4.059 3.960 -0.000 0.000 0.175 128 G C -0.072 174.869 174.900 0.068 0.000 1.894 128 G CA 0.825 45.953 45.100 0.048 0.000 0.910 128 G HN 0.204 nan 8.290 nan 0.000 0.462 129 D N 0.310 120.732 120.400 0.036 0.000 2.673 129 D HA 0.446 5.086 4.640 -0.000 0.000 0.278 129 D C 0.627 176.938 176.300 0.018 0.000 1.393 129 D CA -0.286 53.742 54.000 0.046 0.000 0.805 129 D CB 0.590 41.419 40.800 0.049 0.000 1.110 129 D HN 0.429 nan 8.370 nan 0.000 0.476 130 A N 1.004 123.819 122.820 -0.009 0.000 2.511 130 A HA 0.306 4.626 4.320 -0.000 0.000 0.242 130 A C 0.446 178.017 177.584 -0.021 0.000 1.069 130 A CA 0.149 52.164 52.037 -0.036 0.000 0.763 130 A CB 0.306 19.265 19.000 -0.067 0.000 1.001 130 A HN 0.083 nan 8.150 nan 0.000 0.498 131 R N 2.412 122.893 120.500 -0.032 0.000 2.310 131 R HA 0.396 4.736 4.340 -0.000 0.000 0.316 131 R C -1.514 174.750 176.300 -0.059 0.000 1.004 131 R CA -0.525 55.551 56.100 -0.041 0.000 0.900 131 R CB 1.423 31.706 30.300 -0.028 0.000 1.152 131 R HN 0.428 nan 8.270 nan 0.000 0.513 132 V N 6.055 125.926 119.914 -0.072 0.000 2.364 132 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 132 V C 0.081 176.116 176.094 -0.097 0.000 1.036 132 V CA -0.434 61.823 62.300 -0.072 0.000 0.880 132 V CB 0.638 32.422 31.823 -0.065 0.000 0.991 132 V HN 0.574 nan 8.190 nan 0.000 0.460 133 L N 1.439 122.611 121.223 -0.085 0.000 2.485 133 L HA 0.635 4.975 4.340 -0.000 0.000 0.245 133 L C 0.317 177.136 176.870 -0.085 0.000 1.137 133 L CA -1.139 53.639 54.840 -0.105 0.000 0.954 133 L CB 1.258 43.244 42.059 -0.121 0.000 1.560 133 L HN 0.503 nan 8.230 nan 0.000 0.403 134 N N 1.074 119.711 118.700 -0.105 0.000 2.641 134 N HA -0.257 4.483 4.740 -0.000 0.000 0.267 134 N C 0.066 175.457 175.510 -0.199 0.000 1.087 134 N CA 1.046 54.020 53.050 -0.126 0.000 0.731 134 N CB -0.256 38.176 38.487 -0.091 0.000 0.886 134 N HN 0.871 nan 8.380 nan 0.000 0.547 135 Q N -1.627 118.054 119.800 -0.197 0.000 2.460 135 Q HA -0.206 4.134 4.340 -0.000 0.000 0.248 135 Q C -0.701 175.256 176.000 -0.071 0.000 0.847 135 Q CA 1.282 56.948 55.803 -0.227 0.000 1.214 135 Q CB -1.307 27.078 28.738 -0.587 0.000 1.523 135 Q HN 0.636 nan 8.270 nan 0.000 0.602 136 S N 0.463 116.146 115.700 -0.029 0.000 2.593 136 S HA 0.244 4.713 4.470 -0.000 0.000 0.269 136 S C 0.151 174.742 174.600 -0.015 0.000 1.334 136 S CA -0.130 58.082 58.200 0.021 0.000 1.015 136 S CB 1.292 64.489 63.200 -0.004 0.000 0.912 136 S HN 0.324 nan 8.310 nan 0.000 0.541 137 E N 1.707 121.890 120.200 -0.028 0.000 2.373 137 E HA 0.256 4.606 4.350 -0.000 0.000 0.251 137 E C -1.376 175.166 176.600 -0.096 0.000 0.923 137 E CA -0.501 55.859 56.400 -0.068 0.000 0.798 137 E CB 0.361 30.009 29.700 -0.085 0.000 1.303 137 E HN 0.325 nan 8.360 nan 0.000 0.412 138 I N 4.624 125.142 120.570 -0.087 0.000 2.365 138 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 138 I C -0.199 175.849 176.117 -0.116 0.000 1.004 138 I CA -0.868 60.376 61.300 -0.095 0.000 1.311 138 I CB 0.961 38.918 38.000 -0.071 0.000 1.401 138 I HN 0.524 nan 8.210 nan 0.000 0.491 139 L N 6.641 127.775 121.223 -0.147 0.000 2.549 139 L HA 0.551 4.890 4.340 -0.000 0.000 0.260 139 L C -0.371 176.379 176.870 -0.200 0.000 1.109 139 L CA -0.216 54.523 54.840 -0.167 0.000 0.900 139 L CB 1.052 42.996 42.059 -0.193 0.000 1.119 139 L HN 0.626 nan 8.230 nan 0.000 0.471 140 A N 4.617 127.351 122.820 -0.142 0.000 2.666 140 A HA 0.523 4.843 4.320 -0.000 0.000 0.312 140 A C 0.637 178.155 177.584 -0.111 0.000 1.471 140 A CA -0.215 51.748 52.037 -0.124 0.000 1.134 140 A CB -0.372 18.587 19.000 -0.067 0.000 1.129 140 A HN 0.612 nan 8.150 nan 0.000 0.539 141 I N 0.439 120.924 120.570 -0.143 0.000 3.341 141 I HA 0.072 4.242 4.170 -0.000 0.000 0.243 141 I C 1.253 177.358 176.117 -0.021 0.000 1.094 141 I CA 0.879 62.127 61.300 -0.086 0.000 1.507 141 I CB -1.225 36.712 38.000 -0.104 0.000 1.441 141 I HN 0.521 nan 8.210 nan 0.000 0.465 142 Q N 0.443 120.268 119.800 0.041 0.000 2.177 142 Q HA 0.607 4.947 4.340 -0.000 0.000 0.183 142 Q C 0.190 176.255 176.000 0.107 0.000 1.040 142 Q CA 0.154 56.021 55.803 0.107 0.000 1.089 142 Q CB 0.644 29.491 28.738 0.182 0.000 1.130 142 Q HN 0.492 nan 8.270 nan 0.000 0.575 143 G N -0.351 108.507 108.800 0.097 0.000 2.885 143 G HA2 0.033 3.993 3.960 -0.000 0.000 0.233 143 G HA3 0.033 3.993 3.960 -0.000 0.000 0.233 143 G C -0.445 174.527 174.900 0.121 0.000 2.964 143 G CA -0.609 44.535 45.100 0.074 0.000 0.824 143 G HN 0.202 nan 8.290 nan 0.000 0.441 144 L N 0.268 121.592 121.223 0.169 0.000 2.004 144 L HA 0.145 4.485 4.340 -0.000 0.000 0.235 144 L C 1.587 178.558 176.870 0.168 0.000 1.017 144 L CA 1.293 56.221 54.840 0.146 0.000 1.698 144 L CB -1.563 40.566 42.059 0.116 0.000 1.452 144 L HN 0.273 nan 8.230 nan 0.000 0.704 145 T N 0.403 114.988 114.554 0.051 0.000 2.863 145 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 145 T C -0.271 174.215 174.700 -0.357 0.000 0.973 145 T CA 0.074 62.124 62.100 -0.083 0.000 0.994 145 T CB -0.106 68.690 68.868 -0.119 0.000 0.961 145 T HN 0.430 nan 8.240 nan 0.000 0.552 146 H N 1.388 120.470 119.070 0.021 0.000 4.938 146 H HA 0.435 4.991 4.556 -0.000 0.000 0.304 146 H C -0.655 174.695 175.328 0.036 0.000 1.251 146 H CA -0.714 55.351 56.048 0.028 0.000 0.308 146 H CB 0.335 30.117 29.762 0.033 0.000 1.447 146 H HN 0.313 nan 8.280 nan 0.000 0.529 147 E N 1.155 121.485 120.200 0.217 0.000 2.179 147 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 147 E C -0.756 175.933 176.600 0.148 0.000 0.945 147 E CA -0.647 55.840 56.400 0.145 0.000 0.792 147 E CB 0.920 30.689 29.700 0.116 0.000 1.125 147 E HN 0.345 nan 8.360 nan 0.000 0.397 148 H N 2.711 121.809 119.070 0.046 0.000 3.192 148 H HA -0.221 4.335 4.556 -0.000 0.000 0.304 148 H C -0.050 175.296 175.328 0.030 0.000 0.961 148 H CA 0.750 56.818 56.048 0.033 0.000 1.342 148 H CB 0.390 30.162 29.762 0.015 0.000 1.242 148 H HN 0.767 nan 8.280 nan 0.000 0.583 149 A N 5.284 127.808 122.820 -0.492 0.000 1.695 149 A HA -0.232 4.088 4.320 -0.000 0.000 0.243 149 A C 1.181 178.787 177.584 0.037 0.000 1.154 149 A CA 1.289 53.175 52.037 -0.251 0.000 0.848 149 A CB -1.234 17.529 19.000 -0.396 0.000 1.076 149 A HN 0.802 nan 8.150 nan 0.000 0.313 150 Q N 1.616 121.451 119.800 0.060 0.000 2.613 150 Q HA 0.265 4.605 4.340 -0.000 0.000 0.228 150 Q C 0.249 176.283 176.000 0.057 0.000 1.318 150 Q CA -0.342 55.508 55.803 0.079 0.000 0.907 150 Q CB -0.106 28.670 28.738 0.064 0.000 1.593 150 Q HN 0.783 nan 8.270 nan 0.000 0.559 151 I N 3.491 124.097 120.570 0.060 0.000 2.826 151 I HA -0.130 4.040 4.170 -0.000 0.000 0.295 151 I C 0.010 176.170 176.117 0.072 0.000 1.213 151 I CA 0.032 61.361 61.300 0.049 0.000 1.436 151 I CB 0.449 38.477 38.000 0.047 0.000 1.348 151 I HN 0.640 nan 8.210 nan 0.000 0.570 152 L N 8.572 129.827 121.223 0.054 0.000 2.628 152 L HA -0.003 4.337 4.340 -0.000 0.000 0.274 152 L C -0.552 176.385 176.870 0.112 0.000 1.209 152 L CA 0.507 55.386 54.840 0.064 0.000 0.930 152 L CB -0.016 42.053 42.059 0.017 0.000 1.183 152 L HN 0.683 nan 8.230 nan 0.000 0.492 153 Q N 6.369 126.266 119.800 0.163 0.000 2.375 153 Q HA 0.629 4.969 4.340 -0.000 0.000 0.271 153 Q C -1.245 174.845 176.000 0.151 0.000 1.074 153 Q CA -0.673 55.286 55.803 0.260 0.000 0.808 153 Q CB 3.026 32.055 28.738 0.485 0.000 1.327 153 Q HN 0.627 nan 8.270 nan 0.000 0.441 154 I N 2.979 123.587 120.570 0.063 0.000 2.497 154 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 154 I C -1.362 174.619 176.117 -0.225 0.000 1.060 154 I CA -0.779 60.448 61.300 -0.122 0.000 1.071 154 I CB 1.004 38.964 38.000 -0.067 0.000 1.216 154 I HN 0.731 nan 8.210 nan 0.000 0.442 155 Y N 3.349 123.466 120.300 -0.305 0.000 2.911 155 Y HA 0.528 5.078 4.550 -0.000 0.000 0.257 155 Y C -0.907 174.804 175.900 -0.316 0.000 0.920 155 Y CA -0.755 56.990 58.100 -0.592 0.000 1.134 155 Y CB -0.269 37.222 38.460 -1.615 0.000 1.200 155 Y HN 0.337 nan 8.280 nan 0.000 0.625 156 D N 0.515 120.837 120.400 -0.129 0.000 2.377 156 D HA 0.249 4.889 4.640 -0.000 0.000 0.098 156 D C 0.743 177.032 176.300 -0.018 0.000 1.462 156 D CA 0.398 54.392 54.000 -0.009 0.000 1.354 156 D CB 0.564 41.372 40.800 0.012 0.000 2.416 156 D HN 0.300 nan 8.370 nan 0.000 0.206 157 R N 0.544 121.016 120.500 -0.046 0.000 2.549 157 R HA 0.511 4.851 4.340 -0.000 0.000 0.399 157 R C -0.071 176.195 176.300 -0.057 0.000 0.964 157 R CA -0.159 55.922 56.100 -0.030 0.000 1.173 157 R CB 2.015 32.308 30.300 -0.011 0.000 1.535 157 R HN 0.076 nan 8.270 nan 0.000 0.551 158 A N 1.274 124.037 122.820 -0.095 0.000 2.565 158 A HA 0.169 4.489 4.320 -0.000 0.000 0.237 158 A C 0.056 177.595 177.584 -0.075 0.000 1.053 158 A CA 0.880 52.852 52.037 -0.109 0.000 0.755 158 A CB 0.270 19.179 19.000 -0.152 0.000 0.980 158 A HN 0.068 nan 8.150 nan 0.000 0.506 159 T N 2.715 117.230 114.554 -0.066 0.000 2.833 159 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 159 T C -0.637 174.035 174.700 -0.045 0.000 1.015 159 T CA -0.245 61.827 62.100 -0.048 0.000 0.963 159 T CB 0.781 69.628 68.868 -0.035 0.000 0.955 159 T HN 0.452 nan 8.240 nan 0.000 0.449 160 V N 4.882 124.771 119.914 -0.042 0.000 2.347 160 V HA 0.531 4.651 4.120 -0.000 0.000 0.280 160 V C -0.047 176.034 176.094 -0.021 0.000 1.021 160 V CA -0.988 61.295 62.300 -0.028 0.000 0.847 160 V CB 1.210 33.017 31.823 -0.028 0.000 0.990 160 V HN 0.799 nan 8.190 nan 0.000 0.444 161 N N 3.007 121.701 118.700 -0.009 0.000 2.442 161 N HA 0.287 5.027 4.740 -0.000 0.000 0.274 161 N C -0.098 175.450 175.510 0.064 0.000 1.002 161 N CA -0.488 52.558 53.050 -0.007 0.000 0.910 161 N CB 0.450 38.907 38.487 -0.050 0.000 1.244 161 N HN 0.786 nan 8.380 nan 0.000 0.492 162 H N 1.455 120.508 119.070 -0.029 0.000 2.496 162 H HA -0.179 4.376 4.556 -0.000 0.000 0.323 162 H C -1.119 174.290 175.328 0.135 0.000 1.054 162 H CA 0.982 57.060 56.048 0.051 0.000 1.095 162 H CB -0.846 28.957 29.762 0.069 0.000 1.595 162 H HN 0.455 nan 8.280 nan 0.000 0.388 163 S N 1.096 116.932 115.700 0.226 0.000 2.595 163 S HA 0.451 4.921 4.470 -0.000 0.000 0.281 163 S C -0.491 174.152 174.600 0.073 0.000 1.117 163 S CA -0.975 57.334 58.200 0.181 0.000 0.873 163 S CB 2.003 65.282 63.200 0.131 0.000 1.108 163 S HN 0.540 nan 8.310 nan 0.000 0.477 164 R N 1.313 121.805 120.500 -0.014 0.000 2.312 164 R HA 0.444 4.784 4.340 -0.000 0.000 0.310 164 R C -1.059 175.138 176.300 -0.173 0.000 1.064 164 R CA -0.614 55.372 56.100 -0.189 0.000 0.983 164 R CB -0.067 29.955 30.300 -0.463 0.000 1.139 164 R HN 0.365 nan 8.270 nan 0.000 0.536 165 I N 4.272 124.777 120.570 -0.109 0.000 2.371 165 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 165 I C 1.162 177.187 176.117 -0.154 0.000 1.028 165 I CA -0.672 60.575 61.300 -0.089 0.000 1.345 165 I CB 0.974 38.943 38.000 -0.052 0.000 1.407 165 I HN 0.450 nan 8.210 nan 0.000 0.501 166 V N 5.947 125.751 119.914 -0.182 0.000 4.825 166 V HA 0.098 4.218 4.120 -0.000 0.000 0.171 166 V C 1.679 177.572 176.094 -0.335 0.000 1.220 166 V CA 0.123 62.215 62.300 -0.348 0.000 1.426 166 V CB -0.946 30.529 31.823 -0.579 0.000 1.936 166 V HN 0.722 nan 8.190 nan 0.000 0.388 167 H N 1.134 120.088 119.070 -0.193 0.000 3.243 167 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 167 H C 1.443 176.719 175.328 -0.086 0.000 1.005 167 H CA 2.163 58.121 56.048 -0.150 0.000 1.009 167 H CB -0.431 29.208 29.762 -0.206 0.000 1.632 167 H HN 0.438 nan 8.280 nan 0.000 0.938 168 Q N 0.384 120.234 119.800 0.083 0.000 2.157 168 Q HA 0.279 4.619 4.340 -0.000 0.000 0.229 168 Q C -0.633 175.401 176.000 0.057 0.000 0.827 168 Q CA -0.163 55.667 55.803 0.046 0.000 1.055 168 Q CB 1.171 29.924 28.738 0.025 0.000 1.157 168 Q HN 0.122 nan 8.270 nan 0.000 0.482 169 V N 2.057 122.003 119.914 0.054 0.000 3.061 169 V HA -0.090 4.030 4.120 -0.000 0.000 0.306 169 V C 0.342 176.486 176.094 0.084 0.000 1.118 169 V CA 0.454 62.792 62.300 0.064 0.000 1.231 169 V CB 0.653 32.501 31.823 0.042 0.000 0.956 169 V HN 0.339 nan 8.190 nan 0.000 0.499 170 Q N 4.441 124.308 119.800 0.111 0.000 2.340 170 Q HA 0.631 4.971 4.340 -0.000 0.000 0.268 170 Q C -1.214 174.834 176.000 0.081 0.000 1.031 170 Q CA -0.471 55.431 55.803 0.165 0.000 0.804 170 Q CB 2.587 31.501 28.738 0.294 0.000 1.286 170 Q HN 0.586 nan 8.270 nan 0.000 0.448 171 L N 3.466 124.682 121.223 -0.012 0.000 2.381 171 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 171 L C -0.354 176.341 176.870 -0.291 0.000 0.988 171 L CA -0.529 54.218 54.840 -0.154 0.000 0.824 171 L CB 0.967 42.953 42.059 -0.122 0.000 1.263 171 L HN 0.792 nan 8.230 nan 0.000 0.410 172 Y N 0.437 120.521 120.300 -0.360 0.000 2.551 172 Y HA 0.386 4.936 4.550 -0.000 0.000 0.297 172 Y C 0.992 176.724 175.900 -0.279 0.000 0.968 172 Y CA -0.096 57.669 58.100 -0.559 0.000 1.039 172 Y CB -0.455 37.344 38.460 -1.102 0.000 1.418 172 Y HN 0.405 nan 8.280 nan 0.000 0.589 173 G N 1.708 110.386 108.800 -0.202 0.000 2.820 173 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.158 173 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.158 173 G C 0.344 175.118 174.900 -0.210 0.000 1.715 173 G CA 0.112 45.113 45.100 -0.165 0.000 1.057 173 G HN 0.304 nan 8.290 nan 0.000 0.525 174 N N 1.328 119.832 118.700 -0.328 0.000 2.453 174 N HA 0.324 5.064 4.740 -0.000 0.000 0.270 174 N C 0.435 175.844 175.510 -0.169 0.000 1.195 174 N CA -0.071 52.858 53.050 -0.202 0.000 0.902 174 N CB 0.725 39.110 38.487 -0.170 0.000 1.186 174 N HN 0.510 nan 8.380 nan 0.000 0.510 175 A N 0.607 123.306 122.820 -0.201 0.000 2.483 175 A HA 0.289 4.609 4.320 -0.000 0.000 0.238 175 A C 0.338 177.860 177.584 -0.102 0.000 1.070 175 A CA 0.440 52.374 52.037 -0.170 0.000 0.770 175 A CB 0.179 19.056 19.000 -0.205 0.000 1.008 175 A HN 0.179 nan 8.150 nan 0.000 0.497 176 T N 2.294 116.802 114.554 -0.077 0.000 2.864 176 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 176 T C -0.650 174.023 174.700 -0.045 0.000 1.011 176 T CA 0.008 62.079 62.100 -0.048 0.000 0.975 176 T CB 0.376 69.229 68.868 -0.024 0.000 0.962 176 T HN 0.363 nan 8.240 nan 0.000 0.448 177 I N 2.858 123.405 120.570 -0.038 0.000 2.355 177 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 177 I C 0.167 176.279 176.117 -0.008 0.000 0.999 177 I CA -0.013 61.276 61.300 -0.018 0.000 1.163 177 I CB 1.850 39.844 38.000 -0.011 0.000 1.316 177 I HN 0.553 nan 8.210 nan 0.000 0.454 178 T N 4.311 118.864 114.554 -0.001 0.000 2.881 178 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 178 T C -0.509 174.224 174.700 0.055 0.000 1.000 178 T CA -0.532 61.552 62.100 -0.028 0.000 0.978 178 T CB 0.604 69.418 68.868 -0.090 0.000 0.997 178 T HN 0.682 nan 8.240 nan 0.000 0.443 179 H N 0.603 119.693 119.070 0.034 0.000 2.702 179 H HA -0.045 4.511 4.556 -0.000 0.000 0.328 179 H C -0.046 175.298 175.328 0.027 0.000 1.111 179 H CA 0.341 56.383 56.048 -0.011 0.000 1.109 179 H CB -0.757 28.971 29.762 -0.058 0.000 1.606 179 H HN 0.813 nan 8.280 nan 0.000 0.399 180 A N 1.346 124.317 122.820 0.252 0.000 2.602 180 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 180 A C -1.171 176.764 177.584 0.585 0.000 1.114 180 A CA -0.713 51.487 52.037 0.272 0.000 0.683 180 A CB 1.539 20.644 19.000 0.175 0.000 1.281 180 A HN 0.218 nan 8.150 nan 0.000 0.416 181 F N 0.956 120.967 119.950 0.100 0.000 2.460 181 F HA 0.544 5.070 4.527 -0.000 0.000 0.341 181 F C -0.398 175.409 175.800 0.012 0.000 1.130 181 F CA -0.504 57.492 58.000 -0.005 0.000 0.962 181 F CB 1.553 40.454 39.000 -0.166 0.000 1.171 181 F HN 0.291 nan 8.300 nan 0.000 0.436 182 I N 3.474 124.135 120.570 0.151 0.000 2.465 182 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 182 I C -0.043 176.098 176.117 0.040 0.000 1.014 182 I CA -0.201 61.158 61.300 0.098 0.000 1.093 182 I CB 2.192 40.234 38.000 0.071 0.000 1.267 182 I HN 0.701 nan 8.210 nan 0.000 0.431 183 E N 2.833 123.069 120.200 0.060 0.000 3.161 183 E HA 0.100 4.450 4.350 -0.000 0.000 0.197 183 E C 0.941 177.593 176.600 0.087 0.000 1.204 183 E CA -0.115 56.308 56.400 0.038 0.000 1.180 183 E CB 0.167 29.840 29.700 -0.046 0.000 2.346 183 E HN 0.616 nan 8.360 nan 0.000 0.537 184 H N 1.131 120.246 119.070 0.076 0.000 2.524 184 H HA 0.086 4.642 4.556 -0.000 0.000 0.301 184 H C 1.274 176.581 175.328 -0.035 0.000 1.033 184 H CA 1.479 57.475 56.048 -0.086 0.000 1.179 184 H CB 0.085 29.704 29.762 -0.238 0.000 1.446 184 H HN -0.109 nan 8.280 nan 0.000 0.617 185 R N 0.166 120.723 120.500 0.095 0.000 2.600 185 R HA 0.449 4.789 4.340 -0.000 0.000 0.392 185 R C -0.182 176.166 176.300 0.080 0.000 1.032 185 R CA -0.074 56.056 56.100 0.049 0.000 1.139 185 R CB 1.179 31.477 30.300 -0.004 0.000 1.400 185 R HN 0.268 nan 8.270 nan 0.000 0.566 186 A N 1.589 124.467 122.820 0.096 0.000 2.492 186 A HA 0.059 4.379 4.320 -0.000 0.000 0.236 186 A C -0.119 177.534 177.584 0.115 0.000 1.078 186 A CA 0.552 52.652 52.037 0.104 0.000 0.773 186 A CB 0.297 19.356 19.000 0.099 0.000 1.023 186 A HN 0.272 nan 8.150 nan 0.000 0.504 187 E N -0.966 119.323 120.200 0.149 0.000 2.308 187 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 187 E C -1.584 175.137 176.600 0.201 0.000 0.890 187 E CA -0.694 55.827 56.400 0.202 0.000 0.754 187 E CB 2.241 32.108 29.700 0.278 0.000 1.207 187 E HN 0.730 nan 8.360 nan 0.000 0.426 188 V N 2.649 122.616 119.914 0.088 0.000 2.686 188 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 188 V C -1.486 174.459 176.094 -0.248 0.000 1.065 188 V CA -0.341 61.883 62.300 -0.126 0.000 0.894 188 V CB 0.856 32.610 31.823 -0.115 0.000 1.004 188 V HN 0.801 nan 8.190 nan 0.000 0.424 189 F N 3.088 122.778 119.950 -0.434 0.000 2.763 189 F HA 0.618 5.145 4.527 -0.000 0.000 0.334 189 F C -0.324 175.173 175.800 -0.506 0.000 1.279 189 F CA -0.428 57.130 58.000 -0.737 0.000 0.997 189 F CB -0.657 37.332 39.000 -1.685 0.000 1.397 189 F HN 0.423 nan 8.300 nan 0.000 0.502 190 D N 0.316 120.419 120.400 -0.495 0.000 3.029 190 D HA 0.340 4.980 4.640 -0.000 0.000 0.181 190 D C 0.175 175.976 176.300 -0.830 0.000 1.356 190 D CA 0.376 54.032 54.000 -0.574 0.000 1.532 190 D CB 0.010 40.570 40.800 -0.401 0.000 1.204 190 D HN 0.075 nan 8.370 nan 0.000 0.184 191 F N 1.552 121.318 119.950 -0.308 0.000 2.791 191 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 191 F C 0.558 176.219 175.800 -0.231 0.000 1.138 191 F CA -0.666 57.178 58.000 -0.259 0.000 1.294 191 F CB 0.508 39.278 39.000 -0.384 0.000 0.975 191 F HN -0.052 nan 8.300 nan 0.000 0.512 192 A N 1.208 123.912 122.820 -0.194 0.000 2.507 192 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 192 A C -0.658 176.862 177.584 -0.106 0.000 1.070 192 A CA 0.094 52.018 52.037 -0.188 0.000 0.768 192 A CB 0.328 19.158 19.000 -0.283 0.000 1.011 192 A HN 0.395 nan 8.150 nan 0.000 0.502 193 L N 3.157 124.330 121.223 -0.084 0.000 2.404 193 L HA 0.575 4.914 4.340 -0.000 0.000 0.272 193 L C -1.350 175.491 176.870 -0.048 0.000 0.980 193 L CA -0.286 54.526 54.840 -0.048 0.000 0.836 193 L CB 1.564 43.612 42.059 -0.019 0.000 1.238 193 L HN 0.514 nan 8.230 nan 0.000 0.408 194 I N 4.475 125.023 120.570 -0.037 0.000 2.382 194 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 194 I C -0.392 175.722 176.117 -0.005 0.000 1.002 194 I CA -0.360 60.928 61.300 -0.020 0.000 1.135 194 I CB 1.463 39.459 38.000 -0.007 0.000 1.288 194 I HN 0.594 nan 8.210 nan 0.000 0.448 195 E N 4.750 124.949 120.200 -0.002 0.000 2.316 195 E HA 0.507 4.857 4.350 -0.000 0.000 0.254 195 E C 0.028 176.643 176.600 0.025 0.000 0.902 195 E CA -0.196 56.211 56.400 0.012 0.000 0.801 195 E CB 2.840 32.540 29.700 0.000 0.000 1.270 195 E HN 0.825 nan 8.360 nan 0.000 0.414 196 G N 2.329 111.175 108.800 0.078 0.000 2.782 196 G HA2 0.623 4.583 3.960 -0.000 0.000 0.201 196 G HA3 0.623 4.583 3.960 -0.000 0.000 0.201 196 G C -0.323 174.659 174.900 0.137 0.000 1.374 196 G CA -0.140 44.997 45.100 0.061 0.000 1.039 196 G HN 0.523 nan 8.290 nan 0.000 0.576 197 D N -3.497 116.927 120.400 0.040 0.000 2.992 197 D HA 0.133 4.773 4.640 -0.000 0.000 0.349 197 D C 0.715 176.817 176.300 -0.331 0.000 1.393 197 D CA -0.404 53.637 54.000 0.069 0.000 0.887 197 D CB 0.407 41.232 40.800 0.042 0.000 1.447 197 D HN 0.510 nan 8.370 nan 0.000 0.524 198 K N -0.856 119.438 120.400 -0.176 0.000 2.362 198 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 198 K C 0.180 176.680 176.600 -0.166 0.000 1.046 198 K CA 1.292 57.460 56.287 -0.199 0.000 0.952 198 K CB -0.116 32.353 32.500 -0.053 0.000 0.753 198 K HN 0.222 nan 8.250 nan 0.000 0.466 199 D N 0.062 120.379 120.400 -0.139 0.000 2.394 199 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 199 D C -0.091 176.125 176.300 -0.140 0.000 0.990 199 D CA 0.385 54.316 54.000 -0.115 0.000 0.902 199 D CB 0.259 41.009 40.800 -0.083 0.000 1.038 199 D HN 0.176 nan 8.370 nan 0.000 0.499 200 N N 1.095 119.696 118.700 -0.165 0.000 2.235 200 N HA 0.202 4.942 4.740 -0.000 0.000 0.293 200 N C -0.316 175.070 175.510 -0.206 0.000 1.083 200 N CA -0.482 52.453 53.050 -0.192 0.000 0.801 200 N CB 2.390 40.762 38.487 -0.192 0.000 1.559 200 N HN -0.104 nan 8.380 nan 0.000 0.472 201 N N -0.082 118.478 118.700 -0.235 0.000 2.460 201 N HA 0.491 5.231 4.740 -0.000 0.000 0.296 201 N C -0.554 174.863 175.510 -0.154 0.000 1.319 201 N CA -0.087 52.844 53.050 -0.199 0.000 0.945 201 N CB 0.652 38.927 38.487 -0.354 0.000 1.096 201 N HN 0.184 nan 8.380 nan 0.000 0.538 202 V N 0.111 120.015 119.914 -0.017 0.000 2.733 202 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 202 V C -1.514 174.755 176.094 0.292 0.000 1.084 202 V CA -0.797 61.514 62.300 0.018 0.000 0.905 202 V CB 2.028 33.872 31.823 0.035 0.000 1.010 202 V HN 0.511 nan 8.190 nan 0.000 0.424 203 W N 4.840 126.091 121.300 -0.080 0.000 2.296 203 W HA 0.711 5.371 4.660 -0.000 0.000 0.316 203 W C -0.537 175.982 176.519 -0.000 0.000 1.022 203 W CA -1.630 55.701 57.345 -0.023 0.000 1.324 203 W CB 1.011 30.444 29.460 -0.044 0.000 1.227 203 W HN 0.363 nan 8.180 nan 0.000 0.409 204 I N 3.981 124.689 120.570 0.230 0.000 2.330 204 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 204 I C 0.430 176.629 176.117 0.137 0.000 1.001 204 I CA -0.108 61.275 61.300 0.139 0.000 1.193 204 I CB 0.923 38.985 38.000 0.103 0.000 1.345 204 I HN 0.324 nan 8.210 nan 0.000 0.461 205 C N 3.493 122.857 119.300 0.105 0.000 3.566 205 C HA 0.158 4.618 4.460 -0.000 0.000 0.156 205 C C 1.876 176.941 174.990 0.125 0.000 2.372 205 C CA 0.006 59.092 59.018 0.113 0.000 1.111 205 C CB -0.510 27.253 27.740 0.038 0.000 1.685 205 C HN 0.719 nan 8.230 nan 0.000 0.631 206 D N 0.628 121.019 120.400 -0.015 0.000 1.852 206 D HA -0.092 4.548 4.640 -0.000 0.000 0.277 206 D C 1.688 178.011 176.300 0.038 0.000 1.056 206 D CA 1.417 55.387 54.000 -0.051 0.000 0.962 206 D CB -0.630 40.086 40.800 -0.141 0.000 1.390 206 D HN 0.467 nan 8.370 nan 0.000 0.518 207 C N 0.873 120.204 119.300 0.051 0.000 2.780 207 C HA 0.539 4.999 4.460 -0.000 0.000 0.267 207 C C 1.150 176.195 174.990 0.091 0.000 1.266 207 C CA -0.747 58.316 59.018 0.075 0.000 1.709 207 C CB -0.959 26.831 27.740 0.084 0.000 1.975 207 C HN 0.427 nan 8.230 nan 0.000 0.582 208 A N 1.877 124.748 122.820 0.085 0.000 2.653 208 A HA 0.203 4.523 4.320 -0.000 0.000 0.227 208 A C 0.059 177.723 177.584 0.133 0.000 1.066 208 A CA 1.114 53.211 52.037 0.099 0.000 0.771 208 A CB 0.043 19.085 19.000 0.070 0.000 0.980 208 A HN 0.721 nan 8.150 nan 0.000 0.507 209 K N -0.017 120.485 120.400 0.171 0.000 2.527 209 K HA 0.617 4.937 4.320 -0.000 0.000 0.260 209 K C -1.783 174.935 176.600 0.197 0.000 0.937 209 K CA -0.809 55.623 56.287 0.242 0.000 0.826 209 K CB 2.510 35.242 32.500 0.388 0.000 1.359 209 K HN 0.362 nan 8.250 nan 0.000 0.434 210 V N 2.717 122.663 119.914 0.053 0.000 2.588 210 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 210 V C -1.032 174.824 176.094 -0.397 0.000 1.042 210 V CA -0.504 61.689 62.300 -0.179 0.000 0.877 210 V CB 0.925 32.650 31.823 -0.163 0.000 0.996 210 V HN 1.004 nan 8.190 nan 0.000 0.425 211 Y N 1.764 121.722 120.300 -0.570 0.000 3.146 211 Y HA 0.569 5.119 4.550 -0.000 0.000 0.304 211 Y C 0.728 176.341 175.900 -0.479 0.000 0.996 211 Y CA 0.030 57.623 58.100 -0.845 0.000 1.278 211 Y CB -0.603 36.917 38.460 -1.567 0.000 1.375 211 Y HN 0.533 nan 8.280 nan 0.000 0.584 212 G N 0.626 109.109 108.800 -0.529 0.000 2.992 212 G HA2 0.136 4.095 3.960 -0.000 0.000 0.195 212 G HA3 0.136 4.095 3.960 -0.000 0.000 0.195 212 G C 0.342 175.061 174.900 -0.302 0.000 2.032 212 G CA 0.180 45.086 45.100 -0.323 0.000 0.831 212 G HN 0.437 nan 8.290 nan 0.000 0.647 213 H N 0.427 119.399 119.070 -0.163 0.000 2.767 213 H HA 0.469 5.025 4.556 -0.000 0.000 0.260 213 H C 0.994 176.268 175.328 -0.090 0.000 1.172 213 H CA -0.075 55.947 56.048 -0.043 0.000 1.048 213 H CB 0.358 30.091 29.762 -0.049 0.000 1.697 213 H HN 0.440 nan 8.280 nan 0.000 0.606 214 A N 1.624 124.370 122.820 -0.124 0.000 2.561 214 A HA 0.176 4.496 4.320 -0.000 0.000 0.234 214 A C 0.340 177.868 177.584 -0.094 0.000 1.055 214 A CA 0.418 52.366 52.037 -0.148 0.000 0.756 214 A CB 0.087 18.925 19.000 -0.270 0.000 0.986 214 A HN 0.414 nan 8.150 nan 0.000 0.505 215 R N 1.019 121.478 120.500 -0.069 0.000 2.451 215 R HA 0.498 4.838 4.340 -0.000 0.000 0.307 215 R C -1.575 174.691 176.300 -0.056 0.000 0.965 215 R CA -0.439 55.632 56.100 -0.049 0.000 0.865 215 R CB 2.155 32.442 30.300 -0.021 0.000 1.174 215 R HN 0.418 nan 8.270 nan 0.000 0.455 216 V N 5.869 125.749 119.914 -0.057 0.000 2.284 216 V HA 0.431 4.551 4.120 -0.000 0.000 0.274 216 V C -0.135 175.932 176.094 -0.044 0.000 1.023 216 V CA -0.522 61.745 62.300 -0.054 0.000 0.808 216 V CB 0.653 32.443 31.823 -0.054 0.000 1.035 216 V HN 0.621 nan 8.190 nan 0.000 0.445 217 I N 2.934 123.477 120.570 -0.046 0.000 2.648 217 I HA 0.833 5.003 4.170 -0.000 0.000 0.304 217 I C 0.562 176.643 176.117 -0.060 0.000 1.009 217 I CA -0.673 60.602 61.300 -0.042 0.000 1.114 217 I CB 1.933 39.913 38.000 -0.034 0.000 1.293 217 I HN 0.556 nan 8.210 nan 0.000 0.449 218 A N 2.655 125.437 122.820 -0.062 0.000 2.282 218 A HA 0.818 5.138 4.320 -0.000 0.000 0.319 218 A C 0.240 177.775 177.584 -0.081 0.000 1.121 218 A CA -0.222 51.759 52.037 -0.093 0.000 0.836 218 A CB 0.708 19.643 19.000 -0.108 0.000 1.146 218 A HN 0.857 nan 8.150 nan 0.000 0.494 219 G N -1.241 107.500 108.800 -0.098 0.000 2.532 219 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 219 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 219 G C 0.736 175.589 174.900 -0.078 0.000 1.349 219 G CA 0.509 45.560 45.100 -0.081 0.000 1.038 219 G HN 1.111 nan 8.290 nan 0.000 0.518 220 T N -2.359 112.155 114.554 -0.066 0.000 2.971 220 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 220 T C 0.510 175.173 174.700 -0.062 0.000 1.022 220 T CA 0.012 62.077 62.100 -0.060 0.000 0.980 220 T CB 0.096 68.938 68.868 -0.044 0.000 1.044 220 T HN 0.425 nan 8.240 nan 0.000 0.501 221 E N 2.228 122.390 120.200 -0.065 0.000 2.442 221 E HA 0.246 4.596 4.350 -0.000 0.000 0.260 221 E C 0.104 176.660 176.600 -0.073 0.000 1.148 221 E CA -0.226 56.137 56.400 -0.062 0.000 0.976 221 E CB 0.341 30.004 29.700 -0.063 0.000 0.967 221 E HN 0.460 nan 8.360 nan 0.000 0.454 222 E N 0.635 120.797 120.200 -0.065 0.000 2.413 222 E HA -0.097 4.253 4.350 -0.000 0.000 0.263 222 E C -0.649 175.894 176.600 -0.094 0.000 1.015 222 E CA 0.092 56.450 56.400 -0.070 0.000 0.916 222 E CB 0.139 29.808 29.700 -0.053 0.000 0.947 222 E HN 0.427 nan 8.360 nan 0.000 0.440 223 D N 1.585 121.917 120.400 -0.113 0.000 2.792 223 D HA -0.237 4.403 4.640 -0.000 0.000 0.231 223 D C -0.689 175.486 176.300 -0.208 0.000 1.160 223 D CA 0.862 54.764 54.000 -0.164 0.000 0.697 223 D CB -0.824 39.894 40.800 -0.137 0.000 1.070 223 D HN 0.435 nan 8.370 nan 0.000 0.426 224 A N 0.947 123.657 122.820 -0.183 0.000 2.990 224 A HA 0.421 4.741 4.320 -0.000 0.000 0.282 224 A C 0.437 177.871 177.584 -0.249 0.000 1.688 224 A CA -0.184 51.743 52.037 -0.183 0.000 1.391 224 A CB -0.287 18.633 19.000 -0.133 0.000 1.112 224 A HN 0.399 nan 8.150 nan 0.000 0.588 225 I N 2.416 122.769 120.570 -0.360 0.000 2.412 225 I HA 0.216 4.385 4.170 -0.000 0.000 0.279 225 I C -2.469 173.365 176.117 -0.472 0.000 1.063 225 I CA -2.206 58.778 61.300 -0.528 0.000 1.193 225 I CB 1.383 38.799 38.000 -0.974 0.000 1.370 225 I HN 0.228 nan 8.210 nan 0.000 0.479 226 P HA -0.048 nan 4.420 nan 0.000 0.258 226 P C -0.557 176.627 177.300 -0.194 0.000 1.172 226 P CA 0.637 63.619 63.100 -0.197 0.000 0.762 226 P CB 0.276 31.898 31.700 -0.129 0.000 0.764 227 T N 5.342 119.809 114.554 -0.145 0.000 2.864 227 T HA 0.358 4.708 4.350 -0.000 0.000 0.310 227 T C -0.087 174.614 174.700 0.002 0.000 1.040 227 T CA -0.499 61.573 62.100 -0.046 0.000 0.977 227 T CB 0.251 69.084 68.868 -0.059 0.000 0.976 227 T HN 0.138 nan 8.240 nan 0.000 0.459 228 L N 4.251 125.496 121.223 0.036 0.000 2.261 228 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 228 L C 1.471 178.336 176.870 -0.008 0.000 1.059 228 L CA -0.422 54.429 54.840 0.018 0.000 0.816 228 L CB 1.122 43.200 42.059 0.030 0.000 1.191 228 L HN 0.566 nan 8.230 nan 0.000 0.431 229 R N 2.013 122.467 120.500 -0.077 0.000 2.175 229 R HA 0.086 4.426 4.340 -0.000 0.000 0.202 229 R C 0.285 176.285 176.300 -0.499 0.000 1.018 229 R CA 0.905 56.832 56.100 -0.288 0.000 1.029 229 R CB 0.423 30.483 30.300 -0.400 0.000 0.959 229 R HN 0.532 nan 8.270 nan 0.000 0.480 230 Y N -1.079 119.182 120.300 -0.065 0.000 2.941 230 Y HA 0.075 4.625 4.550 -0.000 0.000 0.133 230 Y C 2.082 177.967 175.900 -0.024 0.000 0.874 230 Y CA -0.002 58.056 58.100 -0.071 0.000 1.843 230 Y CB 0.052 38.423 38.460 -0.148 0.000 1.233 230 Y HN -0.164 nan 8.280 nan 0.000 0.325 231 S N -0.055 115.757 115.700 0.187 0.000 2.535 231 S HA 0.091 4.561 4.470 -0.000 0.000 0.214 231 S C 0.645 175.292 174.600 0.077 0.000 0.980 231 S CA -0.037 58.209 58.200 0.076 0.000 0.907 231 S CB -0.733 62.436 63.200 -0.051 0.000 0.790 231 S HN 0.384 nan 8.310 nan 0.000 0.510 232 S N 2.195 117.953 115.700 0.097 0.000 2.553 232 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 232 S C -0.225 174.435 174.600 0.099 0.000 1.362 232 S CA -0.473 57.782 58.200 0.092 0.000 1.010 232 S CB -0.137 63.111 63.200 0.080 0.000 0.865 232 S HN 0.693 nan 8.310 nan 0.000 0.543 233 Q N -1.270 118.584 119.800 0.091 0.000 2.468 233 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 233 Q C -2.053 173.937 176.000 -0.016 0.000 0.979 233 Q CA -0.990 54.871 55.803 0.098 0.000 0.932 233 Q CB 1.247 30.151 28.738 0.276 0.000 1.462 233 Q HN 0.458 nan 8.270 nan 0.000 0.403 234 V N 1.319 121.152 119.914 -0.134 0.000 2.407 234 V HA 0.587 4.707 4.120 -0.000 0.000 0.278 234 V C 0.379 176.167 176.094 -0.510 0.000 1.037 234 V CA 0.346 62.513 62.300 -0.221 0.000 0.900 234 V CB 0.979 32.693 31.823 -0.182 0.000 0.983 234 V HN 1.021 nan 8.190 nan 0.000 0.459 235 A N 3.139 125.684 122.820 -0.460 0.000 2.419 235 A HA 0.426 4.746 4.320 -0.000 0.000 0.233 235 A C 1.071 178.358 177.584 -0.494 0.000 1.217 235 A CA 0.189 51.796 52.037 -0.716 0.000 0.944 235 A CB 0.362 19.167 19.000 -0.325 0.000 1.025 235 A HN 0.815 nan 8.150 nan 0.000 0.524 236 E N -1.918 118.071 120.200 -0.352 0.000 3.470 236 E HA 0.227 4.576 4.350 -0.000 0.000 0.220 236 E C 0.299 176.617 176.600 -0.471 0.000 1.260 236 E CA -0.216 55.953 56.400 -0.386 0.000 1.240 236 E CB 0.392 29.907 29.700 -0.309 0.000 2.780 236 E HN 0.426 nan 8.360 nan 0.000 0.573 237 H N 0.106 119.049 119.070 -0.212 0.000 2.674 237 H HA 0.493 5.049 4.556 -0.000 0.000 0.274 237 H C -0.144 175.095 175.328 -0.149 0.000 1.121 237 H CA 0.296 56.219 56.048 -0.208 0.000 1.132 237 H CB 0.608 30.073 29.762 -0.495 0.000 1.606 237 H HN 0.149 nan 8.280 nan 0.000 0.558 238 A N 1.770 124.544 122.820 -0.077 0.000 2.536 238 A HA 0.197 4.517 4.320 -0.000 0.000 0.234 238 A C 0.156 177.716 177.584 -0.041 0.000 1.076 238 A CA 0.289 52.293 52.037 -0.055 0.000 0.769 238 A CB 0.348 19.292 19.000 -0.093 0.000 1.020 238 A HN 0.274 nan 8.150 nan 0.000 0.508 239 L N 3.165 124.372 121.223 -0.027 0.000 2.491 239 L HA 0.459 4.798 4.340 -0.000 0.000 0.267 239 L C -1.471 175.380 176.870 -0.031 0.000 0.971 239 L CA -0.365 54.459 54.840 -0.026 0.000 0.857 239 L CB 1.288 43.340 42.059 -0.012 0.000 1.226 239 L HN 0.558 nan 8.230 nan 0.000 0.408 240 I N 4.488 125.033 120.570 -0.042 0.000 2.404 240 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 240 I C -0.009 176.079 176.117 -0.049 0.000 0.992 240 I CA -0.306 60.968 61.300 -0.044 0.000 1.149 240 I CB 1.825 39.795 38.000 -0.050 0.000 1.315 240 I HN 0.573 nan 8.210 nan 0.000 0.446 241 E N 4.028 124.198 120.200 -0.051 0.000 2.343 241 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 241 E C -0.213 176.346 176.600 -0.067 0.000 0.910 241 E CA 0.008 56.373 56.400 -0.057 0.000 0.757 241 E CB 2.730 32.401 29.700 -0.048 0.000 1.218 241 E HN 0.824 nan 8.360 nan 0.000 0.435 242 G N 3.776 112.527 108.800 -0.081 0.000 2.568 242 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.222 242 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.222 242 G C -0.356 174.475 174.900 -0.116 0.000 1.321 242 G CA -0.166 44.879 45.100 -0.092 0.000 0.893 242 G HN 0.652 nan 8.290 nan 0.000 0.569 243 N N 0.343 118.975 118.700 -0.113 0.000 2.508 243 N HA 0.454 5.194 4.740 -0.000 0.000 0.253 243 N C -0.330 175.114 175.510 -0.109 0.000 1.145 243 N CA -0.132 52.839 53.050 -0.132 0.000 0.973 243 N CB -0.319 38.096 38.487 -0.120 0.000 1.305 243 N HN 0.713 nan 8.380 nan 0.000 0.506 244 C N 2.171 121.400 119.300 -0.118 0.000 2.802 244 C HA 0.608 5.068 4.460 -0.000 0.000 0.307 244 C C -0.529 174.409 174.990 -0.088 0.000 1.222 244 C CA -0.758 58.209 59.018 -0.085 0.000 1.580 244 C CB 1.436 29.137 27.740 -0.065 0.000 2.119 244 C HN 0.338 nan 8.230 nan 0.000 0.479 245 V N 3.126 123.008 119.914 -0.054 0.000 2.577 245 V HA 0.371 4.490 4.120 -0.000 0.000 0.294 245 V C -0.713 175.379 176.094 -0.004 0.000 1.052 245 V CA -0.218 62.060 62.300 -0.036 0.000 0.891 245 V CB 1.327 33.130 31.823 -0.034 0.000 1.017 245 V HN 0.696 nan 8.190 nan 0.000 0.436 246 L N 5.136 126.363 121.223 0.006 0.000 2.264 246 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 246 L C 0.503 177.408 176.870 0.058 0.000 1.044 246 L CA -0.599 54.261 54.840 0.035 0.000 0.807 246 L CB 1.156 43.233 42.059 0.031 0.000 1.192 246 L HN 0.509 nan 8.230 nan 0.000 0.425 247 K N 1.387 121.845 120.400 0.096 0.000 2.879 247 K HA 0.251 4.571 4.320 -0.000 0.000 0.287 247 K C 1.183 177.898 176.600 0.191 0.000 0.988 247 K CA -0.377 55.998 56.287 0.146 0.000 1.528 247 K CB -0.103 32.483 32.500 0.144 0.000 2.046 247 K HN 0.444 nan 8.250 nan 0.000 0.785 248 H N 0.751 119.975 119.070 0.256 0.000 3.577 248 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 248 H C 0.511 175.923 175.328 0.141 0.000 0.982 248 H CA 1.701 57.836 56.048 0.145 0.000 0.971 248 H CB -0.409 29.417 29.762 0.107 0.000 1.750 248 H HN 0.358 nan 8.280 nan 0.000 1.079 249 H N 0.464 119.656 119.070 0.204 0.000 2.982 249 H HA 0.269 4.825 4.556 -0.000 0.000 0.261 249 H C -0.874 174.519 175.328 0.108 0.000 1.603 249 H CA -0.355 55.770 56.048 0.128 0.000 1.398 249 H CB -0.360 29.453 29.762 0.086 0.000 1.693 249 H HN -0.028 nan 8.280 nan 0.000 0.535 250 V N 4.454 124.473 119.914 0.176 0.000 2.638 250 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 250 V C -0.284 175.869 176.094 0.098 0.000 1.052 250 V CA -0.784 61.594 62.300 0.129 0.000 0.885 250 V CB 2.895 34.786 31.823 0.113 0.000 0.999 250 V HN 0.483 nan 8.190 nan 0.000 0.424 251 L N 5.139 126.413 121.223 0.085 0.000 2.436 251 L HA 0.829 5.169 4.340 -0.000 0.000 0.268 251 L C -1.533 175.360 176.870 0.039 0.000 0.974 251 L CA -0.474 54.405 54.840 0.066 0.000 0.826 251 L CB 2.178 44.289 42.059 0.086 0.000 1.291 251 L HN 0.458 nan 8.230 nan 0.000 0.406 252 V N 3.797 123.713 119.914 0.004 0.000 2.407 252 V HA 0.852 4.972 4.120 -0.000 0.000 0.291 252 V C 0.129 176.195 176.094 -0.046 0.000 1.018 252 V CA -0.129 62.165 62.300 -0.010 0.000 0.842 252 V CB 1.378 33.189 31.823 -0.019 0.000 0.996 252 V HN 0.914 nan 8.190 nan 0.000 0.426 253 G N 2.410 111.196 108.800 -0.024 0.000 2.029 253 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 253 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 253 G C -0.244 174.649 174.900 -0.013 0.000 1.362 253 G CA 0.495 45.562 45.100 -0.054 0.000 1.226 253 G HN 1.161 nan 8.290 nan 0.000 0.599 254 G N 0.919 109.709 108.800 -0.017 0.000 2.927 254 G HA2 0.291 4.251 3.960 -0.000 0.000 0.111 254 G HA3 0.291 4.251 3.960 -0.000 0.000 0.111 254 G C -0.481 174.389 174.900 -0.050 0.000 1.198 254 G CA -0.369 44.758 45.100 0.045 0.000 1.382 254 G HN 0.474 nan 8.290 nan 0.000 0.663 255 H N 1.207 120.375 119.070 0.164 0.000 2.505 255 H HA 0.584 5.140 4.556 -0.000 0.000 0.260 255 H C 0.883 176.251 175.328 0.067 0.000 1.168 255 H CA 0.302 56.414 56.048 0.107 0.000 0.945 255 H CB 0.616 30.397 29.762 0.032 0.000 1.800 255 H HN 0.595 nan 8.280 nan 0.000 0.586 256 A N 1.142 124.037 122.820 0.125 0.000 2.386 256 A HA 0.262 4.582 4.320 -0.000 0.000 0.248 256 A C 0.233 177.843 177.584 0.044 0.000 1.082 256 A CA 0.014 52.100 52.037 0.083 0.000 0.789 256 A CB 0.775 19.808 19.000 0.055 0.000 1.025 256 A HN 0.507 nan 8.150 nan 0.000 0.490 257 E N 0.790 121.009 120.200 0.032 0.000 2.260 257 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 257 E C -1.889 174.712 176.600 0.002 0.000 0.887 257 E CA -0.414 55.991 56.400 0.009 0.000 0.777 257 E CB 1.891 31.593 29.700 0.003 0.000 1.205 257 E HN 0.417 nan 8.360 nan 0.000 0.414 258 V N 5.290 125.198 119.914 -0.010 0.000 2.588 258 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 258 V C -0.190 175.888 176.094 -0.027 0.000 1.042 258 V CA -0.529 61.762 62.300 -0.014 0.000 0.877 258 V CB 1.644 33.459 31.823 -0.013 0.000 0.996 258 V HN 0.775 nan 8.190 nan 0.000 0.425 259 R N 3.103 123.585 120.500 -0.030 0.000 2.789 259 R HA 0.720 5.060 4.340 -0.000 0.000 0.279 259 R C 0.022 176.296 176.300 -0.043 0.000 1.010 259 R CA -0.095 55.981 56.100 -0.041 0.000 0.855 259 R CB 1.021 31.296 30.300 -0.042 0.000 1.312 259 R HN 1.779 nan 8.270 nan 0.000 0.479 260 G N -0.418 108.352 108.800 -0.050 0.000 2.627 260 G HA2 0.202 4.162 3.960 -0.000 0.000 0.214 260 G HA3 0.202 4.162 3.960 -0.000 0.000 0.214 260 G C 0.387 175.258 174.900 -0.049 0.000 1.331 260 G CA 0.157 45.227 45.100 -0.050 0.000 0.891 260 G HN 1.228 nan 8.290 nan 0.000 0.539 261 G N 0.291 109.066 108.800 -0.042 0.000 3.047 261 G HA2 0.335 4.295 3.960 -0.000 0.000 0.374 261 G HA3 0.335 4.295 3.960 -0.000 0.000 0.374 261 G C -1.864 173.010 174.900 -0.044 0.000 1.277 261 G CA 0.503 45.579 45.100 -0.039 0.000 1.153 261 G HN 0.749 nan 8.290 nan 0.000 0.711 262 P HA 0.119 nan 4.420 nan 0.000 0.257 262 P C -0.293 176.981 177.300 -0.042 0.000 1.189 262 P CA 0.699 63.769 63.100 -0.050 0.000 0.780 262 P CB 0.201 31.873 31.700 -0.046 0.000 0.772 263 I N 4.441 124.984 120.570 -0.045 0.000 2.474 263 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 263 I C -0.352 175.747 176.117 -0.030 0.000 1.005 263 I CA -0.941 60.339 61.300 -0.032 0.000 1.113 263 I CB 1.873 39.856 38.000 -0.029 0.000 1.289 263 I HN 0.162 nan 8.210 nan 0.000 0.436 264 L N 7.704 128.917 121.223 -0.018 0.000 2.431 264 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 264 L C -1.749 175.132 176.870 0.018 0.000 0.978 264 L CA -0.230 54.606 54.840 -0.006 0.000 0.822 264 L CB 1.885 43.936 42.059 -0.014 0.000 1.310 264 L HN 0.394 nan 8.230 nan 0.000 0.409 265 L N 4.114 125.358 121.223 0.035 0.000 2.381 265 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 265 L C -1.171 175.749 176.870 0.083 0.000 0.988 265 L CA -0.603 54.271 54.840 0.057 0.000 0.824 265 L CB 1.781 43.872 42.059 0.053 0.000 1.263 265 L HN 0.585 nan 8.230 nan 0.000 0.410 266 D N 0.590 121.050 120.400 0.100 0.000 2.636 266 D HA 0.361 5.000 4.640 -0.000 0.000 0.275 266 D C -0.168 176.216 176.300 0.141 0.000 1.130 266 D CA -0.017 54.065 54.000 0.136 0.000 1.031 266 D CB 2.051 42.931 40.800 0.132 0.000 1.451 266 D HN 0.689 nan 8.370 nan 0.000 0.505 267 D N -0.739 119.763 120.400 0.170 0.000 3.608 267 D HA -0.251 4.389 4.640 -0.000 0.000 0.152 267 D C -0.448 175.923 176.300 0.118 0.000 0.971 267 D CA 1.651 55.714 54.000 0.104 0.000 1.072 267 D CB -0.169 40.656 40.800 0.041 0.000 0.507 267 D HN 0.294 nan 8.370 nan 0.000 0.520 268 R N -0.111 120.423 120.500 0.056 0.000 2.272 268 R HA 0.597 4.937 4.340 -0.000 0.000 0.323 268 R C -1.183 175.162 176.300 0.075 0.000 1.002 268 R CA -0.484 55.659 56.100 0.072 0.000 0.900 268 R CB 1.560 31.861 30.300 0.002 0.000 1.151 268 R HN 0.036 nan 8.270 nan 0.000 0.507 269 V N 4.207 124.178 119.914 0.096 0.000 2.823 269 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 269 V C -0.651 175.487 176.094 0.074 0.000 1.072 269 V CA -0.919 61.427 62.300 0.077 0.000 0.937 269 V CB 2.653 34.522 31.823 0.077 0.000 1.013 269 V HN 0.582 nan 8.190 nan 0.000 0.430 270 L N 4.706 125.965 121.223 0.060 0.000 2.476 270 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 270 L C -1.942 174.956 176.870 0.048 0.000 0.965 270 L CA -0.501 54.372 54.840 0.056 0.000 0.845 270 L CB 1.859 43.951 42.059 0.056 0.000 1.259 270 L HN 0.579 nan 8.230 nan 0.000 0.403 271 I N 4.349 124.945 120.570 0.044 0.000 2.411 271 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 271 I C 0.327 176.472 176.117 0.046 0.000 1.012 271 I CA 0.277 61.602 61.300 0.043 0.000 1.119 271 I CB 1.625 39.648 38.000 0.037 0.000 1.261 271 I HN 0.627 nan 8.210 nan 0.000 0.448 272 E N 3.500 123.734 120.200 0.056 0.000 2.858 272 E HA 0.290 4.640 4.350 -0.000 0.000 0.195 272 E C 0.463 177.119 176.600 0.093 0.000 0.952 272 E CA 0.076 56.517 56.400 0.067 0.000 1.294 272 E CB 0.537 30.271 29.700 0.057 0.000 1.048 272 E HN 0.786 nan 8.360 nan 0.000 0.485 273 G N -0.350 108.509 108.800 0.098 0.000 2.930 273 G HA2 0.126 4.086 3.960 -0.000 0.000 0.209 273 G HA3 0.126 4.086 3.960 -0.000 0.000 0.209 273 G C 0.432 175.488 174.900 0.259 0.000 2.018 273 G CA -0.164 44.994 45.100 0.096 0.000 0.751 273 G HN 0.290 nan 8.290 nan 0.000 0.770 274 H N 0.438 119.544 119.070 0.062 0.000 2.512 274 H HA 0.506 5.061 4.556 -0.000 0.000 0.276 274 H C 0.794 176.145 175.328 0.039 0.000 1.126 274 H CA -0.483 55.597 56.048 0.053 0.000 1.060 274 H CB 0.781 30.551 29.762 0.013 0.000 1.646 274 H HN 0.465 nan 8.280 nan 0.000 0.571 275 A N 1.609 124.520 122.820 0.153 0.000 2.566 275 A HA 0.055 4.375 4.320 -0.000 0.000 0.245 275 A C 0.517 178.145 177.584 0.074 0.000 1.056 275 A CA 0.127 52.218 52.037 0.091 0.000 0.757 275 A CB -0.438 18.603 19.000 0.068 0.000 0.979 275 A HN 0.633 nan 8.150 nan 0.000 0.508 276 C N 4.870 124.203 119.300 0.055 0.000 2.322 276 C HA 0.806 5.266 4.460 -0.000 0.000 0.324 276 C C -0.514 174.491 174.990 0.025 0.000 1.284 276 C CA -0.786 58.252 59.018 0.033 0.000 1.606 276 C CB -1.155 26.601 27.740 0.026 0.000 2.251 276 C HN 0.674 nan 8.230 nan 0.000 0.502 277 I N 5.712 126.291 120.570 0.015 0.000 2.468 277 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 277 I C -0.600 175.515 176.117 -0.003 0.000 1.039 277 I CA -0.061 61.246 61.300 0.012 0.000 1.074 277 I CB 1.556 39.566 38.000 0.018 0.000 1.228 277 I HN 0.788 nan 8.210 nan 0.000 0.436 278 Q N 5.254 125.050 119.800 -0.008 0.000 2.315 278 Q HA 0.721 5.061 4.340 -0.000 0.000 0.273 278 Q C -0.365 175.621 176.000 -0.023 0.000 1.053 278 Q CA -0.282 55.505 55.803 -0.027 0.000 0.817 278 Q CB 2.828 31.536 28.738 -0.049 0.000 1.326 278 Q HN 0.907 nan 8.270 nan 0.000 0.423 279 G N 2.236 111.019 108.800 -0.028 0.000 2.396 279 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.254 279 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.254 279 G C -1.267 173.627 174.900 -0.010 0.000 1.248 279 G CA -0.304 44.786 45.100 -0.017 0.000 1.033 279 G HN 0.707 nan 8.290 nan 0.000 0.502 280 E N 0.058 120.258 120.200 0.000 0.000 1.963 280 E HA 0.507 4.857 4.350 -0.000 0.000 0.274 280 E C -0.538 176.064 176.600 0.003 0.000 1.061 280 E CA -0.580 55.816 56.400 -0.007 0.000 0.847 280 E CB 0.061 29.756 29.700 -0.008 0.000 1.083 280 E HN 0.401 nan 8.360 nan 0.000 0.402 281 I N 4.189 124.759 120.570 0.001 0.000 2.493 281 I HA 0.245 4.414 4.170 -0.000 0.000 0.298 281 I C -0.620 175.496 176.117 -0.002 0.000 0.998 281 I CA -0.822 60.487 61.300 0.015 0.000 1.137 281 I CB 1.820 39.837 38.000 0.028 0.000 1.310 281 I HN 0.518 nan 8.210 nan 0.000 0.445 282 L N 7.353 128.575 121.223 -0.001 0.000 2.445 282 L HA 0.561 4.901 4.340 -0.000 0.000 0.252 282 L C -0.911 176.005 176.870 0.077 0.000 1.105 282 L CA 0.132 54.944 54.840 -0.047 0.000 0.943 282 L CB -0.093 41.804 42.059 -0.270 0.000 1.277 282 L HN 0.384 nan 8.230 nan 0.000 0.465 283 I N 3.468 124.087 120.570 0.082 0.000 2.337 283 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 283 I C 0.900 177.084 176.117 0.110 0.000 1.046 283 I CA 0.167 61.535 61.300 0.112 0.000 1.324 283 I CB 1.017 39.062 38.000 0.075 0.000 1.409 283 I HN 0.665 nan 8.210 nan 0.000 0.494 284 E N 5.479 125.766 120.200 0.144 0.000 2.399 284 E HA 0.160 4.510 4.350 -0.000 0.000 0.206 284 E C 1.455 178.110 176.600 0.092 0.000 0.812 284 E CA -0.473 56.002 56.400 0.125 0.000 1.138 284 E CB 0.428 30.229 29.700 0.168 0.000 1.140 284 E HN 0.507 nan 8.360 nan 0.000 0.536 285 R N 0.859 121.402 120.500 0.070 0.000 1.654 285 R HA 0.241 4.581 4.340 -0.000 0.000 0.124 285 R C 0.573 176.890 176.300 0.029 0.000 1.833 285 R CA 0.318 56.442 56.100 0.040 0.000 1.809 285 R CB 0.153 30.465 30.300 0.019 0.000 1.113 285 R HN 0.035 nan 8.270 nan 0.000 0.531 286 Q N 1.339 121.150 119.800 0.017 0.000 2.715 286 Q HA 0.263 4.603 4.340 -0.000 0.000 0.399 286 Q C -1.166 174.847 176.000 0.021 0.000 1.017 286 Q CA -0.308 55.504 55.803 0.015 0.000 1.077 286 Q CB 1.522 30.261 28.738 0.001 0.000 1.350 286 Q HN 0.108 nan 8.270 nan 0.000 0.421 287 V N 0.983 120.916 119.914 0.032 0.000 2.567 287 V HA 0.276 4.396 4.120 -0.000 0.000 0.289 287 V C 0.096 176.212 176.094 0.036 0.000 1.049 287 V CA -0.385 61.934 62.300 0.032 0.000 0.969 287 V CB 1.758 33.605 31.823 0.040 0.000 0.995 287 V HN 0.417 nan 8.190 nan 0.000 0.471 288 E N 4.040 124.259 120.200 0.031 0.000 2.234 288 E HA 0.602 4.952 4.350 -0.000 0.000 0.266 288 E C -1.702 174.916 176.600 0.031 0.000 0.877 288 E CA -0.615 55.804 56.400 0.033 0.000 0.758 288 E CB 1.775 31.492 29.700 0.029 0.000 1.170 288 E HN 0.648 nan 8.360 nan 0.000 0.415 289 I N 3.811 124.402 120.570 0.035 0.000 2.468 289 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 289 I C -0.237 175.903 176.117 0.037 0.000 1.038 289 I CA -0.503 60.818 61.300 0.034 0.000 1.083 289 I CB 1.825 39.848 38.000 0.038 0.000 1.223 289 I HN 0.542 nan 8.210 nan 0.000 0.443 290 S N 2.279 117.997 115.700 0.030 0.000 2.779 290 S HA 0.353 4.823 4.470 -0.000 0.000 0.235 290 S C -0.039 174.562 174.600 0.003 0.000 0.764 290 S CA -0.090 58.127 58.200 0.029 0.000 1.050 290 S CB 0.167 63.385 63.200 0.030 0.000 1.485 290 S HN 0.728 nan 8.310 nan 0.000 0.485 291 G N 2.031 110.829 108.800 -0.004 0.000 3.157 291 G HA2 0.437 4.397 3.960 -0.000 0.000 0.206 291 G HA3 0.437 4.397 3.960 -0.000 0.000 0.206 291 G C 0.512 175.378 174.900 -0.057 0.000 1.903 291 G CA -0.596 44.477 45.100 -0.045 0.000 0.771 291 G HN 0.311 nan 8.290 nan 0.000 0.750 292 R N 0.202 120.692 120.500 -0.017 0.000 2.565 292 R HA 0.446 4.786 4.340 -0.000 0.000 0.347 292 R C 0.588 176.919 176.300 0.051 0.000 1.010 292 R CA -0.083 56.042 56.100 0.043 0.000 1.126 292 R CB 1.086 31.406 30.300 0.032 0.000 1.331 292 R HN 0.416 nan 8.270 nan 0.000 0.552 293 A N 1.578 124.419 122.820 0.035 0.000 2.507 293 A HA 0.504 4.824 4.320 -0.000 0.000 0.235 293 A C 0.081 177.691 177.584 0.044 0.000 1.070 293 A CA 0.284 52.342 52.037 0.035 0.000 0.768 293 A CB 0.297 19.314 19.000 0.028 0.000 1.011 293 A HN 0.324 nan 8.150 nan 0.000 0.502 294 A N 0.872 123.716 122.820 0.039 0.000 2.455 294 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 294 A C -1.108 176.501 177.584 0.041 0.000 1.040 294 A CA -0.408 51.652 52.037 0.039 0.000 0.697 294 A CB 1.661 20.682 19.000 0.036 0.000 1.265 294 A HN 1.345 nan 8.150 nan 0.000 0.407 295 V N 3.421 123.358 119.914 0.039 0.000 2.419 295 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 295 V C -0.814 175.307 176.094 0.044 0.000 1.017 295 V CA 0.015 62.343 62.300 0.046 0.000 0.844 295 V CB 0.883 32.731 31.823 0.043 0.000 1.011 295 V HN 0.716 nan 8.190 nan 0.000 0.429 296 I N 3.947 124.554 120.570 0.063 0.000 2.439 296 I HA 0.674 4.844 4.170 -0.000 0.000 0.285 296 I C 0.324 176.513 176.117 0.120 0.000 1.021 296 I CA -0.660 60.673 61.300 0.054 0.000 1.091 296 I CB 2.038 40.047 38.000 0.016 0.000 1.242 296 I HN 0.610 nan 8.210 nan 0.000 0.439 297 A N 5.595 128.468 122.820 0.088 0.000 2.366 297 A HA 0.431 4.751 4.320 -0.000 0.000 0.322 297 A C 0.619 178.293 177.584 0.150 0.000 1.397 297 A CA -0.313 51.805 52.037 0.135 0.000 0.984 297 A CB -0.146 18.901 19.000 0.079 0.000 1.149 297 A HN 0.680 nan 8.150 nan 0.000 0.540 298 F N 1.232 121.182 119.950 -0.000 0.000 2.032 298 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 298 F C 1.913 177.710 175.800 -0.005 0.000 1.125 298 F CA 2.848 60.846 58.000 -0.003 0.000 1.202 298 F CB 0.146 39.145 39.000 -0.002 0.000 0.958 298 F HN 0.659 nan 8.300 nan 0.000 0.491 299 D N -3.063 117.452 120.400 0.192 0.000 2.326 299 D HA -0.047 4.592 4.640 -0.000 0.000 0.095 299 D C 0.771 177.109 176.300 0.063 0.000 1.442 299 D CA 0.131 54.186 54.000 0.093 0.000 1.342 299 D CB -0.637 40.219 40.800 0.094 0.000 2.455 299 D HN -0.097 nan 8.370 nan 0.000 0.200 300 D N 1.110 121.546 120.400 0.060 0.000 2.363 300 D HA 0.084 4.724 4.640 -0.000 0.000 0.226 300 D C 0.133 176.456 176.300 0.037 0.000 1.020 300 D CA 0.239 54.261 54.000 0.036 0.000 0.892 300 D CB -0.206 40.610 40.800 0.028 0.000 0.900 300 D HN 0.255 nan 8.370 nan 0.000 0.531 301 N N -1.214 117.520 118.700 0.057 0.000 2.322 301 N HA 0.331 5.071 4.740 -0.000 0.000 0.270 301 N C -0.639 174.899 175.510 0.047 0.000 1.286 301 N CA 0.073 53.155 53.050 0.054 0.000 0.948 301 N CB 0.788 39.324 38.487 0.082 0.000 1.164 301 N HN -0.160 nan 8.380 nan 0.000 0.551 302 T N 0.171 114.753 114.554 0.047 0.000 3.933 302 T HA 0.284 4.634 4.350 -0.000 0.000 0.357 302 T C -0.728 174.007 174.700 0.057 0.000 1.077 302 T CA -0.554 61.570 62.100 0.040 0.000 1.082 302 T CB 0.363 69.246 68.868 0.024 0.000 1.158 302 T HN 0.236 nan 8.240 nan 0.000 0.472 303 I N 2.661 123.270 120.570 0.065 0.000 2.392 303 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 303 I C 0.183 176.381 176.117 0.134 0.000 0.985 303 I CA -0.695 60.657 61.300 0.087 0.000 1.221 303 I CB 1.324 39.370 38.000 0.076 0.000 1.366 303 I HN 0.714 nan 8.210 nan 0.000 0.467 304 H N 7.062 126.144 119.070 0.019 0.000 2.860 304 H HA 0.459 5.015 4.556 -0.000 0.000 0.312 304 H C -1.419 173.920 175.328 0.017 0.000 0.995 304 H CA -0.846 55.212 56.048 0.018 0.000 1.311 304 H CB 1.004 30.775 29.762 0.015 0.000 1.478 304 H HN 0.451 nan 8.280 nan 0.000 0.508 305 L N 5.961 127.315 121.223 0.218 0.000 2.264 305 L HA 0.329 4.669 4.340 -0.000 0.000 0.287 305 L C 1.170 178.062 176.870 0.036 0.000 1.039 305 L CA -0.438 54.438 54.840 0.061 0.000 0.829 305 L CB 1.481 43.582 42.059 0.070 0.000 1.211 305 L HN 0.587 nan 8.230 nan 0.000 0.427 306 R N 3.141 123.564 120.500 -0.130 0.000 2.043 306 R HA 0.388 4.728 4.340 -0.000 0.000 0.221 306 R C 0.728 177.016 176.300 -0.020 0.000 1.196 306 R CA 1.124 57.168 56.100 -0.094 0.000 0.949 306 R CB -0.080 30.106 30.300 -0.189 0.000 0.838 306 R HN 0.824 nan 8.270 nan 0.000 0.446 307 G N -0.608 108.172 108.800 -0.034 0.000 2.655 307 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.680 307 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.680 307 G C -2.563 172.329 174.900 -0.013 0.000 1.302 307 G CA -0.537 44.555 45.100 -0.013 0.000 0.872 307 G HN 0.400 nan 8.290 nan 0.000 0.540 308 P HA 0.342 nan 4.420 nan 0.000 0.267 308 P C -0.254 177.044 177.300 -0.004 0.000 1.200 308 P CA 0.701 63.799 63.100 -0.003 0.000 0.772 308 P CB 0.862 32.559 31.700 -0.004 0.000 0.855 309 K N -0.111 120.290 120.400 0.002 0.000 2.703 309 K HA 0.483 4.802 4.320 -0.000 0.000 0.285 309 K C -1.980 174.626 176.600 0.009 0.000 1.014 309 K CA -1.001 55.288 56.287 0.003 0.000 0.858 309 K CB 0.591 33.090 32.500 -0.001 0.000 1.467 309 K HN 0.103 nan 8.250 nan 0.000 0.383 310 V N 1.649 121.568 119.914 0.009 0.000 2.680 310 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 310 V C -0.525 175.577 176.094 0.013 0.000 1.052 310 V CA -0.810 61.497 62.300 0.012 0.000 0.908 310 V CB 1.584 33.413 31.823 0.010 0.000 1.001 310 V HN 0.698 nan 8.190 nan 0.000 0.431 311 I N 4.586 125.166 120.570 0.016 0.000 2.560 311 I HA 0.422 4.592 4.170 -0.000 0.000 0.278 311 I C 0.030 176.157 176.117 0.017 0.000 1.089 311 I CA -0.274 61.036 61.300 0.017 0.000 1.086 311 I CB 1.447 39.461 38.000 0.023 0.000 1.202 311 I HN 0.824 nan 8.210 nan 0.000 0.471 312 N N 3.580 122.286 118.700 0.011 0.000 2.354 312 N HA 0.078 4.818 4.740 -0.000 0.000 0.253 312 N C 0.795 176.304 175.510 -0.002 0.000 1.096 312 N CA 0.185 53.237 53.050 0.005 0.000 0.820 312 N CB 0.083 38.571 38.487 0.001 0.000 1.610 312 N HN 0.455 nan 8.380 nan 0.000 0.501 313 G N 1.348 110.148 108.800 -0.000 0.000 2.631 313 G HA2 0.099 4.059 3.960 -0.000 0.000 0.271 313 G HA3 0.099 4.059 3.960 -0.000 0.000 0.271 313 G C 0.426 175.329 174.900 0.004 0.000 1.302 313 G CA -0.269 44.830 45.100 -0.002 0.000 1.002 313 G HN 0.322 nan 8.290 nan 0.000 0.519 314 E N 0.999 121.202 120.200 0.005 0.000 3.004 314 E HA -0.053 4.297 4.350 -0.000 0.000 0.228 314 E C -0.647 175.962 176.600 0.016 0.000 1.416 314 E CA 0.192 56.599 56.400 0.012 0.000 1.352 314 E CB -0.666 29.041 29.700 0.012 0.000 1.283 314 E HN 0.208 nan 8.360 nan 0.000 0.429 315 D N 2.199 122.609 120.400 0.016 0.000 2.382 315 D HA -0.017 4.622 4.640 -0.000 0.000 0.259 315 D C 0.254 176.569 176.300 0.026 0.000 1.224 315 D CA 0.241 54.252 54.000 0.019 0.000 0.894 315 D CB 0.492 41.303 40.800 0.018 0.000 1.127 315 D HN 0.193 nan 8.370 nan 0.000 0.487 316 R N 4.292 124.808 120.500 0.028 0.000 2.937 316 R HA 0.264 4.604 4.340 -0.000 0.000 0.264 316 R C -0.326 175.999 176.300 0.041 0.000 1.334 316 R CA -0.499 55.624 56.100 0.037 0.000 1.516 316 R CB -0.301 30.022 30.300 0.038 0.000 1.187 316 R HN 0.402 nan 8.270 nan 0.000 0.609 317 I N 3.210 123.806 120.570 0.043 0.000 2.441 317 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 317 I C 0.843 176.999 176.117 0.065 0.000 1.049 317 I CA 0.127 61.454 61.300 0.045 0.000 1.381 317 I CB 1.747 39.771 38.000 0.041 0.000 1.409 317 I HN 0.591 nan 8.210 nan 0.000 0.523 318 T N 2.082 116.675 114.554 0.065 0.000 3.328 318 T HA 0.388 4.738 4.350 -0.000 0.000 0.305 318 T C 0.265 175.002 174.700 0.062 0.000 0.939 318 T CA -0.555 61.603 62.100 0.096 0.000 0.950 318 T CB 0.191 69.126 68.868 0.112 0.000 1.182 318 T HN 0.544 nan 8.240 nan 0.000 0.545 319 R N 0.365 120.890 120.500 0.043 0.000 2.680 319 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 319 R C -1.198 175.122 176.300 0.033 0.000 1.026 319 R CA -0.786 55.332 56.100 0.029 0.000 0.889 319 R CB 1.370 31.674 30.300 0.006 0.000 1.241 319 R HN 0.031 nan 8.270 nan 0.000 0.463 320 T N 3.546 118.122 114.554 0.037 0.000 2.930 320 T HA 0.148 4.498 4.350 -0.000 0.000 0.306 320 T C -2.096 172.613 174.700 0.015 0.000 1.045 320 T CA -0.725 61.399 62.100 0.040 0.000 1.134 320 T CB 0.451 69.354 68.868 0.058 0.000 0.961 320 T HN 0.248 nan 8.240 nan 0.000 0.545 321 P HA 0.447 nan 4.420 nan 0.000 0.270 321 P C -0.538 176.750 177.300 -0.020 0.000 1.223 321 P CA -0.251 62.841 63.100 -0.013 0.000 0.785 321 P CB 0.532 32.216 31.700 -0.026 0.000 0.923 322 L N 0.000 121.212 121.223 -0.018 0.000 2.949 322 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 322 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 322 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 322 L HN 0.000 nan 8.230 nan 0.000 0.502