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 3nub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSKPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 I N -0.533 120.078 120.570 0.069 0.000 2.993 2 I HA 0.210 4.377 4.170 -0.004 0.000 0.286 2 I C 0.626 176.809 176.117 0.111 0.000 1.215 2 I CA -0.013 61.338 61.300 0.085 0.000 1.393 2 I CB 0.509 38.566 38.000 0.096 0.000 1.371 2 I HN 0.452 nan 8.210 nan 0.000 0.602 3 E N 2.767 123.029 120.200 0.102 0.000 2.373 3 E HA 0.037 4.384 4.350 -0.004 0.000 0.267 3 E C 0.063 176.774 176.600 0.185 0.000 1.032 3 E CA -0.023 56.436 56.400 0.099 0.000 0.889 3 E CB 1.082 30.772 29.700 -0.017 0.000 0.984 3 E HN 0.728 nan 8.360 nan 0.000 0.425 4 F N 2.606 122.602 119.950 0.076 0.000 2.118 4 F HA 0.085 4.610 4.527 -0.004 0.000 0.293 4 F C 0.899 176.814 175.800 0.192 0.000 1.102 4 F CA 0.991 59.071 58.000 0.132 0.000 1.247 4 F CB 0.411 39.473 39.000 0.104 0.000 1.017 4 F HN 0.307 nan 8.300 nan 0.000 0.475 5 I N 1.334 121.989 120.570 0.142 0.000 2.495 5 I HA 0.147 4.315 4.170 -0.004 0.000 0.277 5 I C -1.235 174.800 176.117 -0.136 0.000 1.045 5 I CA -0.774 60.536 61.300 0.015 0.000 1.135 5 I CB 0.912 38.999 38.000 0.144 0.000 1.241 5 I HN -0.015 nan 8.210 nan 0.000 0.469 6 D N 5.966 126.001 120.400 -0.608 0.000 2.348 6 D HA 0.196 4.833 4.640 -0.004 0.000 0.253 6 D C 0.580 176.772 176.300 -0.181 0.000 1.161 6 D CA 0.169 53.911 54.000 -0.430 0.000 0.876 6 D CB 1.160 41.596 40.800 -0.607 0.000 1.160 6 D HN 0.446 nan 8.370 nan 0.000 0.459 7 L N 3.049 124.229 121.223 -0.072 0.000 2.515 7 L HA 0.135 4.472 4.340 -0.004 0.000 0.223 7 L C 2.658 179.518 176.870 -0.018 0.000 1.079 7 L CA 0.341 55.184 54.840 0.005 0.000 0.857 7 L CB -0.402 41.677 42.059 0.034 0.000 1.050 7 L HN 0.494 nan 8.230 nan 0.000 0.476 8 K N 0.471 120.834 120.400 -0.061 0.000 2.057 8 K HA -0.208 4.110 4.320 -0.004 0.000 0.207 8 K C 1.725 178.266 176.600 -0.099 0.000 1.049 8 K CA 1.874 58.119 56.287 -0.070 0.000 0.931 8 K CB -1.024 31.436 32.500 -0.067 0.000 0.714 8 K HN 0.307 nan 8.250 nan 0.000 0.440 9 N N 0.237 118.854 118.700 -0.139 0.000 2.106 9 N HA -0.195 4.543 4.740 -0.004 0.000 0.188 9 N C 2.147 177.393 175.510 -0.440 0.000 1.029 9 N CA 1.724 54.619 53.050 -0.259 0.000 0.848 9 N CB -0.104 38.238 38.487 -0.242 0.000 1.007 9 N HN 0.699 nan 8.380 nan 0.000 0.423 10 Q N 0.705 120.267 119.800 -0.398 0.000 2.061 10 Q HA -0.199 4.138 4.340 -0.004 0.000 0.204 10 Q C 2.096 178.031 176.000 -0.108 0.000 0.984 10 Q CA 1.460 57.100 55.803 -0.271 0.000 0.846 10 Q CB -0.150 28.637 28.738 0.082 0.000 0.902 10 Q HN 0.456 nan 8.270 nan 0.000 0.421 11 Q N -0.464 119.317 119.800 -0.031 0.000 2.096 11 Q HA -0.214 4.123 4.340 -0.004 0.000 0.204 11 Q C 1.940 177.927 176.000 -0.022 0.000 0.982 11 Q CA 1.544 57.364 55.803 0.027 0.000 0.850 11 Q CB -0.206 28.571 28.738 0.065 0.000 0.901 11 Q HN 0.503 nan 8.270 nan 0.000 0.422 12 A N 0.753 123.531 122.820 -0.069 0.000 1.940 12 A HA -0.263 4.055 4.320 -0.004 0.000 0.219 12 A C 2.299 179.845 177.584 -0.065 0.000 1.176 12 A CA 2.267 54.263 52.037 -0.069 0.000 0.631 12 A CB -1.105 17.842 19.000 -0.089 0.000 0.814 12 A HN 0.545 nan 8.150 nan 0.000 0.446 13 R N 0.371 120.814 120.500 -0.095 0.000 2.115 13 R HA 0.123 4.461 4.340 -0.004 0.000 0.230 13 R C 1.698 177.987 176.300 -0.019 0.000 1.111 13 R CA 1.598 57.663 56.100 -0.058 0.000 0.976 13 R CB -1.222 29.036 30.300 -0.069 0.000 0.870 13 R HN 1.171 nan 8.270 nan 0.000 0.445 14 I N -3.432 117.130 120.570 -0.014 0.000 3.817 14 I HA 0.419 4.587 4.170 -0.004 0.000 0.325 14 I C 1.411 177.529 176.117 0.002 0.000 1.550 14 I CA -0.245 61.055 61.300 -0.001 0.000 1.100 14 I CB 1.111 39.112 38.000 0.002 0.000 1.216 14 I HN 0.016 nan 8.210 nan 0.000 0.481 15 K N 2.227 122.629 120.400 0.003 0.000 2.032 15 K HA -0.186 4.131 4.320 -0.004 0.000 0.209 15 K C 1.424 178.029 176.600 0.009 0.000 1.048 15 K CA 2.433 58.728 56.287 0.013 0.000 0.927 15 K CB -0.142 32.361 32.500 0.004 0.000 0.712 15 K HN 0.369 nan 8.250 nan 0.000 0.441 16 D N 0.348 120.749 120.400 0.002 0.000 2.149 16 D HA -0.142 4.496 4.640 -0.004 0.000 0.198 16 D C 1.718 178.017 176.300 -0.002 0.000 0.990 16 D CA 1.214 55.215 54.000 0.000 0.000 0.839 16 D CB -0.052 40.747 40.800 -0.001 0.000 0.948 16 D HN 0.301 nan 8.370 nan 0.000 0.460 17 K N 0.181 120.579 120.400 -0.004 0.000 2.057 17 K HA 0.001 4.318 4.320 -0.004 0.000 0.206 17 K C 2.280 178.870 176.600 -0.017 0.000 1.050 17 K CA 0.531 56.812 56.287 -0.010 0.000 0.935 17 K CB 0.040 32.533 32.500 -0.011 0.000 0.715 17 K HN 0.135 nan 8.250 nan 0.000 0.439 18 I N 1.190 121.752 120.570 -0.014 0.000 2.202 18 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 18 I C 1.655 177.773 176.117 0.002 0.000 1.091 18 I CA 1.187 62.478 61.300 -0.015 0.000 1.368 18 I CB -0.331 37.679 38.000 0.016 0.000 1.058 18 I HN 0.185 nan 8.210 nan 0.000 0.410 19 D N 1.167 121.574 120.400 0.011 0.000 2.123 19 D HA -0.152 4.486 4.640 -0.004 0.000 0.196 19 D C 2.235 178.533 176.300 -0.004 0.000 0.992 19 D CA 1.599 55.604 54.000 0.008 0.000 0.833 19 D CB -0.066 40.738 40.800 0.007 0.000 0.954 19 D HN 0.344 nan 8.370 nan 0.000 0.455 20 A N 0.857 123.673 122.820 -0.008 0.000 1.877 20 A HA -0.032 4.286 4.320 -0.004 0.000 0.216 20 A C 2.393 179.964 177.584 -0.022 0.000 1.186 20 A CA 2.152 54.181 52.037 -0.013 0.000 0.620 20 A CB -1.128 17.865 19.000 -0.011 0.000 0.822 20 A HN 0.297 nan 8.150 nan 0.000 0.443 21 G N 0.215 109.000 108.800 -0.024 0.000 2.491 21 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.218 21 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.218 21 G C 1.545 176.423 174.900 -0.036 0.000 1.180 21 G CA 1.276 46.357 45.100 -0.032 0.000 0.774 21 G HN 0.473 nan 8.290 nan 0.000 0.562 22 I N 0.326 120.883 120.570 -0.022 0.000 2.127 22 I HA -0.222 3.945 4.170 -0.004 0.000 0.241 22 I C 3.094 179.195 176.117 -0.026 0.000 1.075 22 I CA 1.223 62.517 61.300 -0.010 0.000 1.334 22 I CB -0.226 37.782 38.000 0.013 0.000 1.040 22 I HN 0.149 nan 8.210 nan 0.000 0.405 23 Q N 0.594 120.377 119.800 -0.027 0.000 2.096 23 Q HA -0.205 4.132 4.340 -0.004 0.000 0.204 23 Q C 2.314 178.266 176.000 -0.080 0.000 0.982 23 Q CA 1.561 57.343 55.803 -0.037 0.000 0.850 23 Q CB -0.469 28.255 28.738 -0.023 0.000 0.901 23 Q HN 0.533 nan 8.270 nan 0.000 0.422 24 R N -0.112 120.330 120.500 -0.095 0.000 2.091 24 R HA -0.106 4.232 4.340 -0.004 0.000 0.238 24 R C 2.404 178.459 176.300 -0.408 0.000 1.136 24 R CA 1.418 57.426 56.100 -0.153 0.000 0.959 24 R CB -0.394 29.858 30.300 -0.080 0.000 0.856 24 R HN 0.090 nan 8.270 nan 0.000 0.437 25 V N 1.559 121.233 119.914 -0.400 0.000 2.358 25 V HA -0.203 3.914 4.120 -0.004 0.000 0.246 25 V C 2.310 178.145 176.094 -0.431 0.000 1.047 25 V CA 1.530 63.456 62.300 -0.624 0.000 1.035 25 V CB -0.415 31.307 31.823 -0.168 0.000 0.658 25 V HN 0.300 nan 8.190 nan 0.000 0.452 26 L N -0.304 120.850 121.223 -0.114 0.000 2.141 26 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 26 L C 2.684 179.524 176.870 -0.050 0.000 1.094 26 L CA 1.709 56.586 54.840 0.061 0.000 0.763 26 L CB -0.725 41.382 42.059 0.081 0.000 0.908 26 L HN 0.315 nan 8.230 nan 0.000 0.437 27 R N 0.516 120.936 120.500 -0.134 0.000 2.070 27 R HA -0.212 4.125 4.340 -0.004 0.000 0.232 27 R C 2.561 178.810 176.300 -0.085 0.000 1.138 27 R CA 2.194 58.238 56.100 -0.093 0.000 0.936 27 R CB -0.295 29.959 30.300 -0.076 0.000 0.839 27 R HN 0.555 nan 8.270 nan 0.000 0.429 28 H N -1.643 117.369 119.070 -0.096 0.000 2.495 28 H HA 0.205 4.758 4.556 -0.004 0.000 0.287 28 H C 1.223 176.417 175.328 -0.223 0.000 1.033 28 H CA 0.858 56.829 56.048 -0.129 0.000 1.307 28 H CB -0.462 29.234 29.762 -0.111 0.000 1.401 28 H HN 0.534 nan 8.280 nan 0.000 0.555 29 G N 0.150 108.818 108.800 -0.220 0.000 2.166 29 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.260 29 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.260 29 G C 0.085 174.567 174.900 -0.696 0.000 0.986 29 G CA 0.431 45.167 45.100 -0.607 0.000 0.683 29 G HN 0.518 nan 8.290 nan 0.000 0.527 30 Q N 0.031 119.707 119.800 -0.207 0.000 2.835 30 Q HA 0.435 4.773 4.340 -0.004 0.000 0.235 30 Q C 0.612 176.539 176.000 -0.122 0.000 1.313 30 Q CA -0.478 55.217 55.803 -0.179 0.000 1.053 30 Q CB -0.125 28.459 28.738 -0.257 0.000 1.443 30 Q HN 0.611 nan 8.270 nan 0.000 0.576 31 Y N -0.115 120.249 120.300 0.108 0.000 2.516 31 Y HA 0.035 4.582 4.550 -0.004 0.000 0.291 31 Y C 0.775 176.708 175.900 0.054 0.000 1.131 31 Y CA 0.227 58.372 58.100 0.076 0.000 1.281 31 Y CB 0.646 39.136 38.460 0.049 0.000 1.013 31 Y HN 0.293 nan 8.280 nan 0.000 0.554 32 I N 1.011 121.672 120.570 0.152 0.000 2.382 32 I HA 0.134 4.301 4.170 -0.004 0.000 0.286 32 I C -0.233 175.911 176.117 0.045 0.000 1.002 32 I CA -1.158 60.201 61.300 0.098 0.000 1.135 32 I CB 1.346 39.404 38.000 0.096 0.000 1.288 32 I HN -0.029 nan 8.210 nan 0.000 0.448 33 L N 4.839 126.083 121.223 0.034 0.000 3.660 33 L HA -0.195 4.143 4.340 -0.004 0.000 0.440 33 L C 1.031 177.886 176.870 -0.024 0.000 1.262 33 L CA 0.917 55.760 54.840 0.006 0.000 0.837 33 L CB -1.932 40.129 42.059 0.003 0.000 1.689 33 L HN 0.895 nan 8.230 nan 0.000 0.890 34 G N -0.849 107.936 108.800 -0.026 0.000 2.621 34 G HA2 0.453 4.411 3.960 -0.004 0.000 0.271 34 G HA3 0.453 4.411 3.960 -0.004 0.000 0.271 34 G C -1.206 173.638 174.900 -0.094 0.000 1.236 34 G CA -0.313 44.727 45.100 -0.101 0.000 0.958 34 G HN 0.249 nan 8.290 nan 0.000 0.512 35 P HA -0.097 nan 4.420 nan 0.000 0.216 35 P C 1.419 178.698 177.300 -0.035 0.000 1.150 35 P CA 1.257 64.299 63.100 -0.096 0.000 0.843 35 P CB 0.235 31.859 31.700 -0.126 0.000 0.787 36 E N -0.912 119.288 120.200 0.000 0.000 2.153 36 E HA -0.119 4.228 4.350 -0.004 0.000 0.194 36 E C 1.953 178.543 176.600 -0.016 0.000 0.988 36 E CA 0.825 57.228 56.400 0.006 0.000 0.811 36 E CB -1.064 28.653 29.700 0.029 0.000 0.746 36 E HN 0.043 nan 8.360 nan 0.000 0.466 37 V N 0.558 120.464 119.914 -0.014 0.000 2.237 37 V HA -0.304 3.813 4.120 -0.004 0.000 0.245 37 V C 2.177 178.260 176.094 -0.018 0.000 1.046 37 V CA 2.293 64.582 62.300 -0.019 0.000 1.007 37 V CB -0.934 30.884 31.823 -0.010 0.000 0.638 37 V HN 0.334 nan 8.190 nan 0.000 0.445 38 T N -0.543 114.002 114.554 -0.015 0.000 2.720 38 T HA -0.260 4.088 4.350 -0.004 0.000 0.268 38 T C 1.874 176.575 174.700 0.002 0.000 1.037 38 T CA 1.892 63.989 62.100 -0.005 0.000 1.144 38 T CB -0.263 68.599 68.868 -0.009 0.000 0.864 38 T HN 0.676 nan 8.240 nan 0.000 0.444 39 E N 0.438 120.635 120.200 -0.004 0.000 2.058 39 E HA -0.169 4.178 4.350 -0.004 0.000 0.194 39 E C 2.200 178.804 176.600 0.007 0.000 0.997 39 E CA 1.077 57.478 56.400 0.003 0.000 0.801 39 E CB -0.223 29.476 29.700 -0.003 0.000 0.746 39 E HN 0.329 nan 8.360 nan 0.000 0.450 40 L N 1.418 122.632 121.223 -0.015 0.000 2.046 40 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 40 L C 1.981 178.859 176.870 0.013 0.000 1.077 40 L CA 1.842 56.663 54.840 -0.032 0.000 0.747 40 L CB -0.294 41.706 42.059 -0.098 0.000 0.896 40 L HN 0.147 nan 8.230 nan 0.000 0.432 41 E N -0.428 119.782 120.200 0.018 0.000 2.085 41 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 41 E C 1.767 178.428 176.600 0.102 0.000 0.994 41 E CA 1.444 57.872 56.400 0.047 0.000 0.801 41 E CB -0.193 29.518 29.700 0.019 0.000 0.743 41 E HN 0.583 nan 8.360 nan 0.000 0.453 42 D N 0.401 120.848 120.400 0.079 0.000 2.084 42 D HA -0.136 4.501 4.640 -0.004 0.000 0.194 42 D C 2.015 178.394 176.300 0.130 0.000 0.990 42 D CA 1.031 55.086 54.000 0.090 0.000 0.826 42 D CB -0.280 40.554 40.800 0.057 0.000 0.971 42 D HN 0.095 nan 8.370 nan 0.000 0.453 43 R N 0.223 120.795 120.500 0.119 0.000 2.083 43 R HA -0.089 4.248 4.340 -0.004 0.000 0.237 43 R C 2.636 179.090 176.300 0.258 0.000 1.137 43 R CA 0.746 56.938 56.100 0.153 0.000 0.951 43 R CB -0.539 29.819 30.300 0.096 0.000 0.851 43 R HN 0.231 nan 8.270 nan 0.000 0.434 44 L N 0.149 121.542 121.223 0.284 0.000 2.012 44 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 44 L C 2.733 179.984 176.870 0.636 0.000 1.073 44 L CA 1.434 56.582 54.840 0.512 0.000 0.748 44 L CB -0.606 41.786 42.059 0.555 0.000 0.891 44 L HN 0.267 nan 8.230 nan 0.000 0.431 45 A N -0.477 122.655 122.820 0.519 0.000 1.930 45 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 45 A C 1.927 179.671 177.584 0.266 0.000 1.175 45 A CA 1.828 54.135 52.037 0.451 0.000 0.627 45 A CB -0.462 18.721 19.000 0.306 0.000 0.815 45 A HN 0.350 nan 8.150 nan 0.000 0.443 46 D N -1.141 119.395 120.400 0.226 0.000 2.144 46 D HA -0.115 4.523 4.640 -0.004 0.000 0.200 46 D C 1.574 177.973 176.300 0.165 0.000 0.978 46 D CA 1.034 55.126 54.000 0.155 0.000 0.833 46 D CB -0.388 40.495 40.800 0.138 0.000 0.961 46 D HN 0.476 nan 8.370 nan 0.000 0.470 47 F N 1.111 121.123 119.950 0.103 0.000 2.134 47 F HA -0.193 4.333 4.527 -0.003 0.000 0.299 47 F C 2.143 177.923 175.800 -0.034 0.000 1.097 47 F CA 1.077 59.118 58.000 0.068 0.000 1.264 47 F CB -0.061 39.040 39.000 0.169 0.000 1.001 47 F HN -0.214 nan 8.300 nan 0.000 0.479 48 V N -0.118 119.849 119.914 0.088 0.000 2.591 48 V HA 0.084 4.202 4.120 -0.004 0.000 0.249 48 V C 1.983 177.999 176.094 -0.130 0.000 1.053 48 V CA 1.333 63.547 62.300 -0.143 0.000 1.068 48 V CB -0.883 30.775 31.823 -0.275 0.000 0.689 48 V HN 0.680 nan 8.190 nan 0.000 0.462 49 G N -0.137 108.639 108.800 -0.039 0.000 2.141 49 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.242 49 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.242 49 G C 0.220 175.120 174.900 0.001 0.000 0.982 49 G CA 0.218 45.297 45.100 -0.034 0.000 0.662 49 G HN 1.032 nan 8.290 nan 0.000 0.527 50 A N -0.280 122.572 122.820 0.054 0.000 2.302 50 A HA 0.772 5.090 4.320 -0.004 0.000 0.285 50 A C 1.240 178.872 177.584 0.080 0.000 1.105 50 A CA 0.856 52.958 52.037 0.109 0.000 0.816 50 A CB 0.723 19.871 19.000 0.247 0.000 1.067 50 A HN 0.390 nan 8.150 nan 0.000 0.489 51 K N -0.060 120.339 120.400 -0.002 0.000 2.097 51 K HA -0.054 4.263 4.320 -0.004 0.000 0.205 51 K C -0.814 175.566 176.600 -0.366 0.000 1.050 51 K CA 1.309 57.443 56.287 -0.255 0.000 0.938 51 K CB -0.131 32.115 32.500 -0.423 0.000 0.718 51 K HN 0.693 nan 8.250 nan 0.000 0.442 52 Y N -1.069 119.305 120.300 0.124 0.000 2.425 52 Y HA 0.326 4.874 4.550 -0.004 0.000 0.344 52 Y C -0.795 175.152 175.900 0.078 0.000 0.969 52 Y CA -1.276 56.875 58.100 0.084 0.000 1.052 52 Y CB 1.699 40.185 38.460 0.043 0.000 1.215 52 Y HN -0.078 nan 8.280 nan 0.000 0.451 53 C N 5.459 124.846 119.300 0.146 0.000 2.340 53 C HA 0.791 5.248 4.460 -0.004 0.000 0.323 53 C C -0.966 173.946 174.990 -0.131 0.000 1.260 53 C CA -0.766 58.150 59.018 -0.169 0.000 1.464 53 C CB -1.191 26.460 27.740 -0.147 0.000 2.156 53 C HN 0.692 nan 8.230 nan 0.000 0.476 54 I N 6.203 126.646 120.570 -0.213 0.000 2.359 54 I HA 0.297 4.464 4.170 -0.004 0.000 0.284 54 I C 0.800 176.825 176.117 -0.153 0.000 1.018 54 I CA 0.394 61.615 61.300 -0.131 0.000 1.173 54 I CB 1.415 39.356 38.000 -0.098 0.000 1.326 54 I HN 0.763 nan 8.210 nan 0.000 0.462 55 S N 5.123 120.768 115.700 -0.092 0.000 2.576 55 S HA 0.597 5.065 4.470 -0.004 0.000 0.276 55 S C 0.199 174.781 174.600 -0.031 0.000 1.339 55 S CA -0.698 57.478 58.200 -0.040 0.000 1.039 55 S CB 0.848 64.050 63.200 0.003 0.000 0.902 55 S HN 0.819 nan 8.310 nan 0.000 0.516 56 C N -0.044 119.250 119.300 -0.011 0.000 3.321 56 C HA 0.931 5.389 4.460 -0.004 0.000 0.363 56 C C 1.644 176.644 174.990 0.016 0.000 1.705 56 C CA -0.321 58.689 59.018 -0.014 0.000 1.298 56 C CB 0.853 28.569 27.740 -0.041 0.000 2.086 56 C HN 0.994 nan 8.230 nan 0.000 0.438 57 A N 0.748 123.573 122.820 0.008 0.000 2.014 57 A HA 0.322 4.640 4.320 -0.004 0.000 0.218 57 A C 0.568 178.179 177.584 0.045 0.000 1.163 57 A CA 1.759 53.814 52.037 0.029 0.000 0.652 57 A CB -0.935 18.076 19.000 0.018 0.000 0.808 57 A HN 1.385 nan 8.150 nan 0.000 0.449 58 N N -5.704 113.009 118.700 0.021 0.000 3.355 58 N HA 0.348 5.086 4.740 -0.004 0.000 0.238 58 N C 0.580 176.077 175.510 -0.021 0.000 1.466 58 N CA -0.049 53.014 53.050 0.022 0.000 0.882 58 N CB 0.115 38.637 38.487 0.059 0.000 1.406 58 N HN -0.030 nan 8.380 nan 0.000 0.500 59 G N -1.010 107.771 108.800 -0.032 0.000 2.448 59 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.219 59 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.219 59 G C 0.716 175.611 174.900 -0.008 0.000 1.127 59 G CA 1.592 46.666 45.100 -0.044 0.000 0.766 59 G HN 0.625 nan 8.290 nan 0.000 0.552 60 T N 0.992 115.554 114.554 0.013 0.000 2.770 60 T HA -0.040 4.308 4.350 -0.004 0.000 0.263 60 T C 1.950 176.650 174.700 -0.000 0.000 1.039 60 T CA 1.326 63.437 62.100 0.018 0.000 1.142 60 T CB -0.262 68.625 68.868 0.031 0.000 0.868 60 T HN 0.154 nan 8.240 nan 0.000 0.435 61 D N 1.572 121.970 120.400 -0.003 0.000 2.149 61 D HA -0.026 4.611 4.640 -0.004 0.000 0.198 61 D C 2.295 178.582 176.300 -0.022 0.000 0.990 61 D CA 1.225 55.216 54.000 -0.015 0.000 0.839 61 D CB -0.472 40.318 40.800 -0.017 0.000 0.948 61 D HN 0.397 nan 8.370 nan 0.000 0.460 62 A N 0.320 123.124 122.820 -0.026 0.000 1.877 62 A HA -0.139 4.179 4.320 -0.004 0.000 0.216 62 A C 2.310 179.884 177.584 -0.017 0.000 1.186 62 A CA 1.027 53.044 52.037 -0.032 0.000 0.620 62 A CB -0.839 18.133 19.000 -0.047 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.443 63 L N -0.769 120.450 121.223 -0.007 0.000 2.046 63 L HA -0.258 4.080 4.340 -0.004 0.000 0.208 63 L C 2.942 179.808 176.870 -0.007 0.000 1.077 63 L CA 1.894 56.735 54.840 0.001 0.000 0.747 63 L CB -0.501 41.561 42.059 0.006 0.000 0.896 63 L HN 0.633 nan 8.230 nan 0.000 0.432 64 Q N 0.625 120.417 119.800 -0.013 0.000 2.050 64 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 64 Q C 2.329 178.318 176.000 -0.019 0.000 0.980 64 Q CA 1.720 57.513 55.803 -0.017 0.000 0.840 64 Q CB -0.079 28.648 28.738 -0.019 0.000 0.898 64 Q HN 0.515 nan 8.270 nan 0.000 0.424 65 I N 0.188 120.745 120.570 -0.023 0.000 2.226 65 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 65 I C 2.271 178.375 176.117 -0.022 0.000 1.100 65 I CA 0.728 62.012 61.300 -0.027 0.000 1.374 65 I CB -0.124 37.854 38.000 -0.036 0.000 1.057 65 I HN 0.091 nan 8.210 nan 0.000 0.413 66 V N 0.281 120.186 119.914 -0.015 0.000 2.343 66 V HA -0.293 3.824 4.120 -0.004 0.000 0.247 66 V C 2.372 178.462 176.094 -0.006 0.000 1.051 66 V CA 1.799 64.095 62.300 -0.008 0.000 1.036 66 V CB -0.693 31.134 31.823 0.005 0.000 0.654 66 V HN 0.478 nan 8.190 nan 0.000 0.451 67 Q N -0.952 118.844 119.800 -0.007 0.000 2.167 67 Q HA -0.147 4.190 4.340 -0.004 0.000 0.202 67 Q C 2.260 178.253 176.000 -0.012 0.000 0.970 67 Q CA 1.459 57.257 55.803 -0.009 0.000 0.855 67 Q CB -0.216 28.514 28.738 -0.012 0.000 0.911 67 Q HN 0.584 nan 8.270 nan 0.000 0.438 68 M N -0.042 119.550 119.600 -0.014 0.000 2.117 68 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 68 M C 2.288 178.581 176.300 -0.013 0.000 1.065 68 M CA 1.461 56.753 55.300 -0.014 0.000 1.114 68 M CB -0.237 32.352 32.600 -0.017 0.000 1.361 68 M HN 0.217 nan 8.290 nan 0.000 0.408 69 A N -0.036 122.776 122.820 -0.014 0.000 2.015 69 A HA -0.035 4.282 4.320 -0.004 0.000 0.219 69 A C 1.932 179.510 177.584 -0.010 0.000 1.163 69 A CA 1.100 53.128 52.037 -0.015 0.000 0.646 69 A CB -0.674 18.314 19.000 -0.021 0.000 0.806 69 A HN 0.480 nan 8.150 nan 0.000 0.448 70 L N -1.281 119.938 121.223 -0.006 0.000 2.591 70 L HA 0.209 4.546 4.340 -0.004 0.000 0.228 70 L C 1.540 178.408 176.870 -0.004 0.000 1.133 70 L CA 0.498 55.337 54.840 -0.002 0.000 0.880 70 L CB -0.076 41.983 42.059 0.001 0.000 1.033 70 L HN 0.547 nan 8.230 nan 0.000 0.450 71 G N 0.433 109.229 108.800 -0.007 0.000 2.147 71 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.244 71 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.244 71 G C 0.207 175.101 174.900 -0.010 0.000 1.005 71 G CA 0.005 45.100 45.100 -0.007 0.000 0.713 71 G HN 0.089 nan 8.290 nan 0.000 0.515 72 V N 0.332 120.238 119.914 -0.013 0.000 2.529 72 V HA 0.561 4.678 4.120 -0.004 0.000 0.292 72 V C 1.176 177.259 176.094 -0.020 0.000 1.028 72 V CA 1.325 63.615 62.300 -0.018 0.000 1.074 72 V CB 0.926 32.736 31.823 -0.020 0.000 0.958 72 V HN 1.252 nan 8.190 nan 0.000 0.481 73 G N 5.658 114.445 108.800 -0.022 0.000 2.554 73 G HA2 0.552 4.509 3.960 -0.004 0.000 0.306 73 G HA3 0.552 4.509 3.960 -0.004 0.000 0.306 73 G C -3.401 171.485 174.900 -0.025 0.000 1.320 73 G CA -1.104 43.983 45.100 -0.022 0.000 0.800 73 G HN 0.453 nan 8.290 nan 0.000 0.481 74 P HA 0.298 nan 4.420 nan 0.000 0.265 74 P C 0.977 178.263 177.300 -0.024 0.000 1.187 74 P CA 2.036 65.122 63.100 -0.024 0.000 0.766 74 P CB 0.933 32.621 31.700 -0.020 0.000 0.820 75 G N 1.330 110.114 108.800 -0.027 0.000 2.217 75 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.246 75 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.246 75 G C -0.071 174.811 174.900 -0.031 0.000 0.990 75 G CA -0.203 44.882 45.100 -0.026 0.000 0.627 75 G HN 0.521 nan 8.290 nan 0.000 0.522 76 D N 0.796 121.175 120.400 -0.035 0.000 2.277 76 D HA 0.601 5.239 4.640 -0.004 0.000 0.250 76 D C 0.269 176.535 176.300 -0.055 0.000 1.032 76 D CA -0.103 53.873 54.000 -0.040 0.000 0.947 76 D CB 1.227 42.006 40.800 -0.035 0.000 1.159 76 D HN 0.470 nan 8.370 nan 0.000 0.460 77 E N -0.054 120.107 120.200 -0.064 0.000 2.238 77 E HA 0.543 4.891 4.350 -0.004 0.000 0.267 77 E C -1.120 175.430 176.600 -0.083 0.000 0.887 77 E CA -0.895 55.454 56.400 -0.084 0.000 0.769 77 E CB 2.501 32.145 29.700 -0.092 0.000 1.187 77 E HN 0.010 nan 8.360 nan 0.000 0.416 78 V N 4.060 123.916 119.914 -0.098 0.000 2.525 78 V HA 0.340 4.457 4.120 -0.004 0.000 0.299 78 V C -0.302 175.729 176.094 -0.104 0.000 1.034 78 V CA -0.649 61.601 62.300 -0.082 0.000 0.863 78 V CB 1.410 33.195 31.823 -0.064 0.000 0.999 78 V HN 0.623 nan 8.190 nan 0.000 0.423 79 I N 5.044 125.565 120.570 -0.081 0.000 2.441 79 I HA 0.454 4.622 4.170 -0.004 0.000 0.287 79 I C 0.652 176.749 176.117 -0.032 0.000 1.049 79 I CA 0.444 61.700 61.300 -0.073 0.000 1.381 79 I CB 1.485 39.449 38.000 -0.060 0.000 1.409 79 I HN 0.816 nan 8.210 nan 0.000 0.523 80 T N 4.356 118.910 114.554 -0.000 0.000 2.906 80 T HA 0.577 4.925 4.350 -0.004 0.000 0.295 80 T C -2.855 171.929 174.700 0.141 0.000 1.075 80 T CA -2.234 59.906 62.100 0.067 0.000 1.005 80 T CB 2.096 71.023 68.868 0.099 0.000 1.136 80 T HN 0.197 nan 8.240 nan 0.000 0.498 81 P HA 0.211 nan 4.420 nan 0.000 0.272 81 P C 1.088 178.467 177.300 0.132 0.000 1.223 81 P CA -0.078 63.091 63.100 0.115 0.000 0.784 81 P CB 0.475 32.225 31.700 0.083 0.000 0.923 82 G N 1.487 110.334 108.800 0.079 0.000 2.408 82 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.217 82 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.217 82 G C 0.080 174.933 174.900 -0.079 0.000 1.150 82 G CA 0.211 45.218 45.100 -0.155 0.000 0.776 82 G HN 0.509 nan 8.290 nan 0.000 0.542 83 F N 1.891 121.794 119.950 -0.079 0.000 2.335 83 F HA 0.605 5.129 4.527 -0.004 0.000 0.365 83 F C 0.064 175.851 175.800 -0.022 0.000 1.122 83 F CA -0.228 57.760 58.000 -0.021 0.000 1.151 83 F CB 1.233 40.270 39.000 0.062 0.000 1.282 83 F HN 0.030 nan 8.300 nan 0.000 0.513 84 T N 3.963 118.217 114.554 -0.501 0.000 2.676 84 T HA 0.144 4.491 4.350 -0.004 0.000 0.308 84 T C -1.824 172.285 174.700 -0.984 0.000 1.740 84 T CA -0.601 61.175 62.100 -0.539 0.000 0.982 84 T CB -0.017 68.730 68.868 -0.203 0.000 1.724 84 T HN 0.310 nan 8.240 nan 0.000 0.497 85 Y N 1.643 121.320 120.300 -1.038 0.000 2.480 85 Y HA 0.357 4.905 4.550 -0.004 0.000 0.338 85 Y C 1.567 177.201 175.900 -0.443 0.000 1.220 85 Y CA 0.580 58.162 58.100 -0.863 0.000 1.430 85 Y CB 0.835 39.061 38.460 -0.390 0.000 1.311 85 Y HN 0.405 nan 8.280 nan 0.000 0.575 86 V N 5.587 124.917 119.914 -0.973 0.000 2.568 86 V HA -0.269 3.849 4.120 -0.004 0.000 0.253 86 V C 1.950 177.783 176.094 -0.436 0.000 1.072 86 V CA 2.248 64.175 62.300 -0.622 0.000 1.084 86 V CB -1.062 30.424 31.823 -0.561 0.000 0.676 86 V HN 1.003 nan 8.190 nan 0.000 0.469 87 A N -0.593 121.941 122.820 -0.476 0.000 1.986 87 A HA -0.237 4.080 4.320 -0.004 0.000 0.220 87 A C 2.309 179.847 177.584 -0.077 0.000 1.171 87 A CA 2.582 54.524 52.037 -0.158 0.000 0.640 87 A CB -1.024 18.010 19.000 0.057 0.000 0.811 87 A HN 0.585 nan 8.150 nan 0.000 0.451 88 T N -0.002 114.510 114.554 -0.070 0.000 2.746 88 T HA -0.009 4.339 4.350 -0.004 0.000 0.267 88 T C 2.063 176.751 174.700 -0.020 0.000 1.039 88 T CA 1.757 63.841 62.100 -0.027 0.000 1.142 88 T CB -0.290 68.567 68.868 -0.018 0.000 0.866 88 T HN 0.616 nan 8.240 nan 0.000 0.444 89 A N 0.684 123.491 122.820 -0.021 0.000 2.014 89 A HA 0.178 4.496 4.320 -0.004 0.000 0.210 89 A C 2.158 179.723 177.584 -0.031 0.000 1.188 89 A CA 0.847 52.888 52.037 0.005 0.000 0.731 89 A CB -0.322 18.759 19.000 0.135 0.000 0.858 89 A HN 0.522 nan 8.150 nan 0.000 0.464 90 E N 0.666 120.830 120.200 -0.060 0.000 2.085 90 E HA -0.220 4.127 4.350 -0.004 0.000 0.194 90 E C 2.027 178.597 176.600 -0.051 0.000 0.994 90 E CA 2.084 58.444 56.400 -0.067 0.000 0.801 90 E CB -0.213 29.423 29.700 -0.107 0.000 0.743 90 E HN 0.686 nan 8.360 nan 0.000 0.453 91 T N -1.398 113.129 114.554 -0.046 0.000 2.788 91 T HA -0.118 4.229 4.350 -0.004 0.000 0.268 91 T C 2.033 176.713 174.700 -0.034 0.000 1.044 91 T CA 1.365 63.445 62.100 -0.034 0.000 1.139 91 T CB -0.690 68.163 68.868 -0.025 0.000 0.867 91 T HN 0.045 nan 8.240 nan 0.000 0.454 92 V N 2.531 122.422 119.914 -0.038 0.000 2.252 92 V HA -0.151 3.967 4.120 -0.004 0.000 0.249 92 V C 3.277 179.343 176.094 -0.046 0.000 1.056 92 V CA 1.916 64.189 62.300 -0.045 0.000 1.022 92 V CB -1.517 30.269 31.823 -0.062 0.000 0.641 92 V HN 0.709 nan 8.190 nan 0.000 0.445 93 A N -0.440 122.352 122.820 -0.047 0.000 1.968 93 A HA -0.116 4.201 4.320 -0.004 0.000 0.217 93 A C 2.134 179.697 177.584 -0.034 0.000 1.169 93 A CA 1.713 53.724 52.037 -0.043 0.000 0.638 93 A CB -0.510 18.466 19.000 -0.039 0.000 0.812 93 A HN 0.463 nan 8.150 nan 0.000 0.446 94 L N -0.102 121.101 121.223 -0.033 0.000 2.042 94 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 94 L C 1.939 178.795 176.870 -0.025 0.000 1.076 94 L CA 1.758 56.581 54.840 -0.027 0.000 0.749 94 L CB -0.402 41.641 42.059 -0.026 0.000 0.893 94 L HN 0.383 nan 8.230 nan 0.000 0.432 95 L N -0.477 120.730 121.223 -0.027 0.000 2.610 95 L HA 0.159 4.496 4.340 -0.004 0.000 0.232 95 L C 1.611 178.466 176.870 -0.025 0.000 1.149 95 L CA 0.600 55.425 54.840 -0.024 0.000 0.872 95 L CB -0.852 41.192 42.059 -0.024 0.000 0.992 95 L HN 0.608 nan 8.230 nan 0.000 0.447 96 G N -0.403 108.380 108.800 -0.028 0.000 2.175 96 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.244 96 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.244 96 G C 0.356 175.236 174.900 -0.035 0.000 0.982 96 G CA 0.037 45.119 45.100 -0.029 0.000 0.641 96 G HN 0.513 nan 8.290 nan 0.000 0.527 97 A N -0.327 122.468 122.820 -0.041 0.000 2.246 97 A HA 0.771 5.088 4.320 -0.004 0.000 0.291 97 A C 0.479 178.023 177.584 -0.066 0.000 1.103 97 A CA 0.344 52.351 52.037 -0.050 0.000 0.844 97 A CB 0.692 19.662 19.000 -0.050 0.000 1.136 97 A HN 0.625 nan 8.150 nan 0.000 0.500 98 K N 0.931 121.281 120.400 -0.083 0.000 2.293 98 K HA 0.449 4.767 4.320 -0.004 0.000 0.267 98 K C -2.813 173.689 176.600 -0.165 0.000 1.010 98 K CA -1.999 54.221 56.287 -0.112 0.000 0.875 98 K CB 0.969 33.408 32.500 -0.101 0.000 1.106 98 K HN 0.315 nan 8.250 nan 0.000 0.450 99 P HA 0.045 nan 4.420 nan 0.000 0.271 99 P C -1.106 175.869 177.300 -0.543 0.000 1.216 99 P CA -0.453 62.432 63.100 -0.357 0.000 0.771 99 P CB 1.032 32.495 31.700 -0.397 0.000 0.864 100 V N 4.804 124.435 119.914 -0.471 0.000 2.444 100 V HA 0.289 4.406 4.120 -0.004 0.000 0.294 100 V C -0.634 175.266 176.094 -0.322 0.000 1.022 100 V CA -0.553 61.514 62.300 -0.387 0.000 0.850 100 V CB 0.769 32.476 31.823 -0.193 0.000 0.992 100 V HN 0.362 nan 8.190 nan 0.000 0.426 101 Y N 3.481 123.766 120.300 -0.025 0.000 2.310 101 Y HA 0.678 5.225 4.550 -0.004 0.000 0.326 101 Y C 0.244 176.135 175.900 -0.014 0.000 1.151 101 Y CA -0.850 57.239 58.100 -0.017 0.000 1.195 101 Y CB 1.613 40.067 38.460 -0.010 0.000 1.210 101 Y HN 0.333 nan 8.280 nan 0.000 0.483 102 V N 2.953 122.969 119.914 0.170 0.000 2.789 102 V HA 0.242 4.359 4.120 -0.004 0.000 0.311 102 V C -0.397 175.745 176.094 0.079 0.000 1.073 102 V CA -1.059 61.291 62.300 0.083 0.000 0.921 102 V CB 2.218 34.064 31.823 0.038 0.000 1.009 102 V HN 0.691 nan 8.190 nan 0.000 0.426 103 D N 1.780 122.209 120.400 0.050 0.000 2.398 103 D HA 0.466 5.104 4.640 -0.004 0.000 0.247 103 D C -0.094 176.224 176.300 0.029 0.000 1.227 103 D CA -0.026 53.997 54.000 0.038 0.000 0.980 103 D CB 1.130 41.940 40.800 0.016 0.000 1.106 103 D HN 0.540 nan 8.370 nan 0.000 0.493 104 I N -2.036 118.547 120.570 0.022 0.000 2.982 104 I HA 0.416 4.584 4.170 -0.004 0.000 0.312 104 I C 0.164 176.261 176.117 -0.034 0.000 1.041 104 I CA -0.992 60.318 61.300 0.016 0.000 1.053 104 I CB 1.381 39.421 38.000 0.068 0.000 1.248 104 I HN 0.071 nan 8.210 nan 0.000 0.471 105 D N 3.754 124.127 120.400 -0.045 0.000 2.390 105 D HA 0.154 4.792 4.640 -0.004 0.000 0.249 105 D C -1.680 174.512 176.300 -0.179 0.000 1.144 105 D CA -1.686 52.259 54.000 -0.091 0.000 0.880 105 D CB 1.746 42.507 40.800 -0.065 0.000 1.182 105 D HN 0.381 nan 8.370 nan 0.000 0.451 106 P HA -0.057 nan 4.420 nan 0.000 0.223 106 P C 1.053 178.068 177.300 -0.474 0.000 1.151 106 P CA 0.824 63.753 63.100 -0.286 0.000 0.787 106 P CB 0.578 32.162 31.700 -0.194 0.000 0.788 107 R N -0.387 119.874 120.500 -0.398 0.000 2.105 107 R HA 0.035 4.373 4.340 -0.004 0.000 0.214 107 R C 2.409 178.518 176.300 -0.318 0.000 1.091 107 R CA 1.839 57.714 56.100 -0.375 0.000 1.007 107 R CB -0.737 29.335 30.300 -0.380 0.000 0.912 107 R HN 0.260 nan 8.270 nan 0.000 0.450 108 T N -3.229 111.235 114.554 -0.150 0.000 3.054 108 T HA -0.028 4.320 4.350 -0.004 0.000 0.259 108 T C 0.268 175.026 174.700 0.097 0.000 1.092 108 T CA 0.320 62.451 62.100 0.052 0.000 1.121 108 T CB -0.052 68.886 68.868 0.117 0.000 0.912 108 T HN 0.341 nan 8.240 nan 0.000 0.489 109 Y N 0.444 120.786 120.300 0.069 0.000 4.729 109 Y HA -0.180 4.367 4.550 -0.004 0.000 0.239 109 Y C 0.220 176.151 175.900 0.052 0.000 1.043 109 Y CA 0.100 58.225 58.100 0.042 0.000 2.045 109 Y CB -2.816 35.700 38.460 0.093 0.000 1.599 109 Y HN 0.335 nan 8.280 nan 0.000 0.655 110 N N 0.553 119.317 118.700 0.108 0.000 2.443 110 N HA 0.432 5.169 4.740 -0.004 0.000 0.293 110 N C -0.154 175.365 175.510 0.015 0.000 1.159 110 N CA -0.939 52.143 53.050 0.053 0.000 0.904 110 N CB 1.247 39.740 38.487 0.010 0.000 1.214 110 N HN 0.240 nan 8.380 nan 0.000 0.513 111 L N 1.126 122.341 121.223 -0.013 0.000 2.706 111 L HA -0.119 4.218 4.340 -0.004 0.000 0.282 111 L C 0.153 176.992 176.870 -0.051 0.000 1.219 111 L CA 0.499 55.321 54.840 -0.031 0.000 0.935 111 L CB 0.146 42.163 42.059 -0.069 0.000 1.204 111 L HN 0.430 nan 8.230 nan 0.000 0.491 112 D N 7.498 127.881 120.400 -0.028 0.000 2.336 112 D HA 0.165 4.803 4.640 -0.004 0.000 0.249 112 D C -1.679 174.602 176.300 -0.032 0.000 1.213 112 D CA -2.085 51.898 54.000 -0.030 0.000 0.870 112 D CB 1.571 42.358 40.800 -0.022 0.000 1.076 112 D HN 0.312 nan 8.370 nan 0.000 0.483 113 P HA -0.102 nan 4.420 nan 0.000 0.222 113 P C 1.008 178.303 177.300 -0.009 0.000 1.147 113 P CA 0.952 64.034 63.100 -0.030 0.000 0.790 113 P CB 0.277 31.961 31.700 -0.025 0.000 0.780 114 Q N -0.987 118.809 119.800 -0.007 0.000 2.364 114 Q HA 0.008 4.345 4.340 -0.004 0.000 0.207 114 Q C 1.533 177.533 176.000 -0.000 0.000 0.970 114 Q CA 0.775 56.578 55.803 -0.001 0.000 0.888 114 Q CB -0.308 28.427 28.738 -0.004 0.000 0.951 114 Q HN 0.334 nan 8.270 nan 0.000 0.469 115 L N -0.580 120.641 121.223 -0.004 0.000 2.664 115 L HA 0.041 4.379 4.340 -0.004 0.000 0.233 115 L C 1.607 178.475 176.870 -0.003 0.000 1.113 115 L CA -0.210 54.629 54.840 -0.002 0.000 0.896 115 L CB 0.143 42.201 42.059 -0.001 0.000 1.163 115 L HN 0.196 nan 8.230 nan 0.000 0.497 116 L N 0.734 121.953 121.223 -0.005 0.000 2.005 116 L HA -0.180 4.157 4.340 -0.004 0.000 0.207 116 L C 2.373 179.233 176.870 -0.017 0.000 1.072 116 L CA 2.037 56.869 54.840 -0.013 0.000 0.744 116 L CB -0.374 41.676 42.059 -0.015 0.000 0.895 116 L HN 0.282 nan 8.230 nan 0.000 0.433 117 E N -0.548 119.657 120.200 0.008 0.000 2.110 117 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 117 E C 2.002 178.597 176.600 -0.008 0.000 0.988 117 E CA 1.091 57.504 56.400 0.022 0.000 0.804 117 E CB -0.214 29.540 29.700 0.091 0.000 0.745 117 E HN 0.604 nan 8.360 nan 0.000 0.458 118 A N 0.450 123.269 122.820 -0.002 0.000 2.125 118 A HA 0.008 4.325 4.320 -0.004 0.000 0.219 118 A C 2.148 179.715 177.584 -0.029 0.000 1.156 118 A CA 1.383 53.416 52.037 -0.007 0.000 0.671 118 A CB -0.391 18.609 19.000 0.001 0.000 0.794 118 A HN 0.386 nan 8.150 nan 0.000 0.459 119 A N -0.708 122.085 122.820 -0.045 0.000 2.195 119 A HA 0.397 4.714 4.320 -0.004 0.000 0.210 119 A C 0.804 178.325 177.584 -0.106 0.000 1.165 119 A CA -0.198 51.803 52.037 -0.061 0.000 0.806 119 A CB -0.187 18.785 19.000 -0.047 0.000 0.847 119 A HN 0.420 nan 8.150 nan 0.000 0.482 120 I N 2.002 122.477 120.570 -0.157 0.000 2.556 120 I HA 0.202 4.370 4.170 -0.004 0.000 0.284 120 I C 0.810 176.788 176.117 -0.233 0.000 1.114 120 I CA 0.164 61.297 61.300 -0.277 0.000 1.418 120 I CB 1.142 38.808 38.000 -0.556 0.000 1.394 120 I HN 0.347 nan 8.210 nan 0.000 0.552 121 T N 2.444 116.877 114.554 -0.202 0.000 2.888 121 T HA 0.437 4.785 4.350 -0.004 0.000 0.288 121 T C -2.264 172.369 174.700 -0.112 0.000 1.063 121 T CA -1.798 60.228 62.100 -0.124 0.000 1.010 121 T CB 1.747 70.567 68.868 -0.080 0.000 1.214 121 T HN 0.215 nan 8.240 nan 0.000 0.533 122 P HA 0.119 nan 4.420 nan 0.000 0.228 122 P C 1.096 178.379 177.300 -0.028 0.000 1.151 122 P CA 0.530 63.621 63.100 -0.016 0.000 0.770 122 P CB 0.064 31.769 31.700 0.008 0.000 0.786 123 R N -1.576 118.896 120.500 -0.046 0.000 2.276 123 R HA 0.100 4.437 4.340 -0.004 0.000 0.196 123 R C 0.334 176.599 176.300 -0.058 0.000 0.961 123 R CA 0.368 56.441 56.100 -0.045 0.000 1.024 123 R CB -0.485 29.787 30.300 -0.047 0.000 0.940 123 R HN 0.119 nan 8.270 nan 0.000 0.480 124 T N 1.660 116.164 114.554 -0.083 0.000 2.793 124 T HA 0.013 4.361 4.350 -0.004 0.000 0.289 124 T C 0.843 175.507 174.700 -0.061 0.000 0.956 124 T CA 0.507 62.551 62.100 -0.093 0.000 1.177 124 T CB 1.099 69.877 68.868 -0.150 0.000 0.897 124 T HN 0.005 nan 8.240 nan 0.000 0.533 125 K N 1.761 122.133 120.400 -0.046 0.000 2.348 125 K HA 0.524 4.841 4.320 -0.004 0.000 0.194 125 K C 0.360 176.951 176.600 -0.015 0.000 1.052 125 K CA 0.124 56.396 56.287 -0.024 0.000 1.004 125 K CB 0.677 33.163 32.500 -0.023 0.000 0.873 125 K HN 0.736 nan 8.250 nan 0.000 0.523 126 A N -0.039 122.767 122.820 -0.023 0.000 2.612 126 A HA 0.625 4.942 4.320 -0.004 0.000 0.293 126 A C -1.623 175.952 177.584 -0.014 0.000 1.075 126 A CA -0.746 51.287 52.037 -0.007 0.000 0.680 126 A CB 0.952 19.952 19.000 0.000 0.000 1.279 126 A HN 0.072 nan 8.150 nan 0.000 0.411 127 I N 1.220 121.794 120.570 0.007 0.000 2.418 127 I HA 0.413 4.581 4.170 -0.004 0.000 0.287 127 I C -0.926 175.211 176.117 0.034 0.000 1.008 127 I CA -0.208 61.095 61.300 0.006 0.000 1.104 127 I CB 1.796 39.800 38.000 0.008 0.000 1.264 127 I HN 0.481 nan 8.210 nan 0.000 0.438 128 I N 8.088 128.673 120.570 0.025 0.000 2.442 128 I HA 0.308 4.476 4.170 -0.004 0.000 0.279 128 I C -2.422 173.719 176.117 0.041 0.000 1.081 128 I CA -1.799 59.531 61.300 0.050 0.000 1.197 128 I CB 0.602 38.626 38.000 0.039 0.000 1.394 128 I HN 0.206 nan 8.210 nan 0.000 0.488 129 P HA 0.165 nan 4.420 nan 0.000 0.275 129 P C -0.356 176.974 177.300 0.050 0.000 1.227 129 P CA -0.185 62.893 63.100 -0.037 0.000 0.781 129 P CB 1.149 32.681 31.700 -0.280 0.000 0.906 130 V N 2.646 122.574 119.914 0.024 0.000 2.481 130 V HA 0.195 4.312 4.120 -0.004 0.000 0.286 130 V C 0.656 176.783 176.094 0.055 0.000 1.042 130 V CA -0.171 62.164 62.300 0.058 0.000 0.928 130 V CB 1.362 33.203 31.823 0.031 0.000 0.986 130 V HN 0.435 nan 8.190 nan 0.000 0.462 131 S N 5.196 120.963 115.700 0.111 0.000 3.729 131 S HA 0.298 4.765 4.470 -0.004 0.000 0.235 131 S C -0.170 174.476 174.600 0.077 0.000 1.367 131 S CA -0.329 57.939 58.200 0.113 0.000 0.907 131 S CB -0.458 62.846 63.200 0.172 0.000 1.471 131 S HN 0.498 nan 8.310 nan 0.000 0.476 132 L N 2.964 124.199 121.223 0.019 0.000 2.456 132 L HA 0.214 4.551 4.340 -0.004 0.000 0.272 132 L C 0.513 177.390 176.870 0.011 0.000 1.189 132 L CA 0.770 55.556 54.840 -0.090 0.000 0.846 132 L CB -0.682 41.204 42.059 -0.289 0.000 1.111 132 L HN 0.764 nan 8.230 nan 0.000 0.475 133 Y N 2.639 123.003 120.300 0.107 0.000 4.881 133 Y HA -0.287 4.260 4.550 -0.005 0.000 0.241 133 Y C 1.502 177.446 175.900 0.074 0.000 0.985 133 Y CA 0.301 58.454 58.100 0.089 0.000 1.976 133 Y CB -1.763 36.755 38.460 0.096 0.000 1.528 133 Y HN 0.931 nan 8.280 nan 0.000 0.581 134 G N 0.513 109.430 108.800 0.195 0.000 2.159 134 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.227 134 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.227 134 G C -0.268 174.660 174.900 0.047 0.000 0.986 134 G CA 0.217 45.393 45.100 0.126 0.000 0.651 134 G HN 0.552 nan 8.290 nan 0.000 0.523 135 Q N 0.302 120.137 119.800 0.058 0.000 2.322 135 Q HA 0.569 4.907 4.340 -0.004 0.000 0.265 135 Q C 0.522 176.575 176.000 0.088 0.000 0.985 135 Q CA -0.739 55.086 55.803 0.037 0.000 0.849 135 Q CB 0.874 29.622 28.738 0.017 0.000 1.274 135 Q HN 0.340 nan 8.270 nan 0.000 0.449 136 C N 3.460 122.831 119.300 0.119 0.000 2.611 136 C HA 0.347 4.804 4.460 -0.004 0.000 0.416 136 C C 1.102 176.151 174.990 0.098 0.000 1.366 136 C CA -0.291 58.830 59.018 0.171 0.000 1.761 136 C CB -0.890 26.982 27.740 0.220 0.000 2.619 136 C HN 0.907 nan 8.230 nan 0.000 0.606 137 A N 2.522 125.329 122.820 -0.020 0.000 2.409 137 A HA 0.208 4.526 4.320 -0.004 0.000 0.246 137 A C 0.607 177.940 177.584 -0.419 0.000 1.099 137 A CA -0.014 51.846 52.037 -0.295 0.000 0.789 137 A CB 0.123 18.761 19.000 -0.603 0.000 1.053 137 A HN 0.860 nan 8.150 nan 0.000 0.503 138 D N 0.191 120.398 120.400 -0.322 0.000 2.508 138 D HA 0.225 4.863 4.640 -0.004 0.000 0.224 138 D C 0.349 176.464 176.300 -0.308 0.000 1.171 138 D CA 0.036 53.962 54.000 -0.125 0.000 1.006 138 D CB -0.775 40.041 40.800 0.027 0.000 1.073 138 D HN 0.373 nan 8.370 nan 0.000 0.513 139 F N 0.765 120.384 119.950 -0.551 0.000 2.186 139 F HA -0.114 4.410 4.527 -0.005 0.000 0.299 139 F C 2.042 177.801 175.800 -0.069 0.000 1.090 139 F CA 0.657 58.453 58.000 -0.340 0.000 1.307 139 F CB 0.151 38.875 39.000 -0.460 0.000 1.019 139 F HN 0.219 nan 8.300 nan 0.000 0.489 140 D N 0.269 120.830 120.400 0.269 0.000 2.104 140 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 140 D C 2.324 178.711 176.300 0.146 0.000 0.994 140 D CA 1.546 55.697 54.000 0.251 0.000 0.830 140 D CB -0.619 40.357 40.800 0.294 0.000 0.959 140 D HN 0.255 nan 8.370 nan 0.000 0.452 141 A N 0.509 123.399 122.820 0.117 0.000 1.898 141 A HA -0.086 4.231 4.320 -0.004 0.000 0.216 141 A C 2.403 180.008 177.584 0.035 0.000 1.181 141 A CA 0.752 52.827 52.037 0.064 0.000 0.620 141 A CB -0.648 18.382 19.000 0.049 0.000 0.819 141 A HN 0.176 nan 8.150 nan 0.000 0.442 142 I N 0.192 120.757 120.570 -0.009 0.000 2.179 142 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 142 I C 2.011 178.158 176.117 0.051 0.000 1.088 142 I CA 1.252 62.538 61.300 -0.024 0.000 1.357 142 I CB -0.485 37.421 38.000 -0.157 0.000 1.051 142 I HN 0.296 nan 8.210 nan 0.000 0.409 143 N N 1.129 119.885 118.700 0.094 0.000 2.223 143 N HA -0.124 4.613 4.740 -0.004 0.000 0.185 143 N C 1.846 177.410 175.510 0.090 0.000 1.016 143 N CA 1.518 54.636 53.050 0.113 0.000 0.863 143 N CB -0.336 38.231 38.487 0.135 0.000 0.983 143 N HN 0.368 nan 8.380 nan 0.000 0.429 144 A N 0.928 123.796 122.820 0.079 0.000 1.898 144 A HA -0.020 4.297 4.320 -0.004 0.000 0.216 144 A C 2.317 179.943 177.584 0.069 0.000 1.181 144 A CA 0.769 52.845 52.037 0.065 0.000 0.620 144 A CB -0.526 18.508 19.000 0.057 0.000 0.819 144 A HN 0.188 nan 8.150 nan 0.000 0.442 145 I N -0.255 120.365 120.570 0.082 0.000 2.202 145 I HA -0.252 3.915 4.170 -0.004 0.000 0.242 145 I C 2.986 179.218 176.117 0.192 0.000 1.091 145 I CA 1.022 62.396 61.300 0.122 0.000 1.368 145 I CB -0.347 37.715 38.000 0.104 0.000 1.058 145 I HN 0.341 nan 8.210 nan 0.000 0.410 146 A N 0.852 123.763 122.820 0.151 0.000 1.908 146 A HA -0.264 4.053 4.320 -0.004 0.000 0.218 146 A C 2.490 180.176 177.584 0.170 0.000 1.181 146 A CA 2.340 54.479 52.037 0.170 0.000 0.627 146 A CB -0.989 18.078 19.000 0.112 0.000 0.818 146 A HN 0.550 nan 8.150 nan 0.000 0.445 147 S N 0.019 115.782 115.700 0.105 0.000 2.419 147 S HA -0.246 4.222 4.470 -0.004 0.000 0.235 147 S C 1.870 176.475 174.600 0.008 0.000 1.019 147 S CA 1.676 59.912 58.200 0.059 0.000 0.982 147 S CB -0.423 62.802 63.200 0.041 0.000 0.789 147 S HN 0.664 nan 8.310 nan 0.000 0.490 148 K N 0.114 120.489 120.400 -0.041 0.000 2.147 148 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 148 K C 0.950 177.309 176.600 -0.401 0.000 1.049 148 K CA 1.503 57.619 56.287 -0.286 0.000 0.936 148 K CB -0.185 32.019 32.500 -0.494 0.000 0.722 148 K HN 0.650 nan 8.250 nan 0.000 0.446 149 Y N -1.388 118.919 120.300 0.012 0.000 2.430 149 Y HA 0.280 4.827 4.550 -0.004 0.000 0.248 149 Y C 1.050 176.957 175.900 0.011 0.000 1.108 149 Y CA 0.020 58.126 58.100 0.009 0.000 1.264 149 Y CB 1.226 39.690 38.460 0.007 0.000 1.172 149 Y HN 0.179 nan 8.280 nan 0.000 0.520 150 G N 1.756 110.640 108.800 0.140 0.000 2.246 150 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.273 150 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.273 150 G C -0.176 174.782 174.900 0.097 0.000 1.055 150 G CA 0.016 45.172 45.100 0.094 0.000 0.851 150 G HN 0.338 nan 8.290 nan 0.000 0.500 151 I N 2.122 122.762 120.570 0.118 0.000 2.342 151 I HA 0.279 4.446 4.170 -0.004 0.000 0.291 151 I C -1.295 174.862 176.117 0.066 0.000 1.010 151 I CA -2.293 59.053 61.300 0.077 0.000 1.308 151 I CB 1.250 39.284 38.000 0.056 0.000 1.400 151 I HN -0.023 nan 8.210 nan 0.000 0.488 152 P HA 0.102 nan 4.420 nan 0.000 0.271 152 P C -0.821 176.515 177.300 0.059 0.000 1.216 152 P CA -0.106 63.025 63.100 0.052 0.000 0.776 152 P CB 1.141 32.864 31.700 0.039 0.000 0.881 153 V N 4.798 124.760 119.914 0.079 0.000 2.409 153 V HA 0.329 4.447 4.120 -0.004 0.000 0.291 153 V C 0.472 176.634 176.094 0.115 0.000 1.020 153 V CA -0.536 61.831 62.300 0.113 0.000 0.848 153 V CB 1.268 33.194 31.823 0.171 0.000 0.990 153 V HN 0.377 nan 8.190 nan 0.000 0.430 154 I N 3.926 124.565 120.570 0.115 0.000 2.307 154 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 154 I C 0.518 176.729 176.117 0.156 0.000 1.021 154 I CA -0.196 61.164 61.300 0.100 0.000 1.224 154 I CB 1.222 39.263 38.000 0.069 0.000 1.376 154 I HN 0.671 nan 8.210 nan 0.000 0.470 155 E N 5.728 126.005 120.200 0.129 0.000 2.299 155 E HA -0.038 4.309 4.350 -0.004 0.000 0.272 155 E C -0.540 176.149 176.600 0.148 0.000 1.043 155 E CA -0.445 56.071 56.400 0.195 0.000 0.895 155 E CB 0.648 30.289 29.700 -0.099 0.000 1.011 155 E HN 0.409 nan 8.360 nan 0.000 0.432 156 D N 4.100 124.598 120.400 0.164 0.000 2.453 156 D HA 0.146 4.784 4.640 -0.004 0.000 0.223 156 D C -0.333 176.040 176.300 0.121 0.000 1.183 156 D CA -0.113 53.954 54.000 0.112 0.000 0.933 156 D CB 0.548 41.397 40.800 0.083 0.000 1.038 156 D HN 0.460 nan 8.370 nan 0.000 0.513 157 A N 3.191 126.082 122.820 0.119 0.000 2.577 157 A HA 0.468 4.786 4.320 -0.004 0.000 0.280 157 A C 1.876 179.535 177.584 0.126 0.000 1.331 157 A CA 0.357 52.475 52.037 0.135 0.000 0.935 157 A CB -0.105 18.982 19.000 0.145 0.000 1.082 157 A HN 0.535 nan 8.150 nan 0.000 0.525 158 A N 0.205 123.071 122.820 0.076 0.000 1.927 158 A HA -0.262 4.055 4.320 -0.004 0.000 0.220 158 A C 1.881 179.508 177.584 0.072 0.000 1.185 158 A CA 1.990 54.047 52.037 0.033 0.000 0.639 158 A CB -0.317 18.687 19.000 0.007 0.000 0.820 158 A HN 0.629 nan 8.150 nan 0.000 0.451 159 Q N -0.971 118.892 119.800 0.105 0.000 2.282 159 Q HA 0.114 4.451 4.340 -0.004 0.000 0.206 159 Q C 0.902 177.016 176.000 0.190 0.000 0.878 159 Q CA 0.560 56.447 55.803 0.140 0.000 0.944 159 Q CB 0.384 29.199 28.738 0.129 0.000 1.100 159 Q HN 0.742 nan 8.270 nan 0.000 0.509 160 S N -1.182 114.640 115.700 0.204 0.000 2.846 160 S HA 0.200 4.667 4.470 -0.004 0.000 0.249 160 S C -0.170 174.574 174.600 0.239 0.000 1.028 160 S CA -0.656 57.662 58.200 0.198 0.000 1.043 160 S CB -0.112 63.175 63.200 0.144 0.000 0.990 160 S HN 0.202 nan 8.310 nan 0.000 0.564 161 F N 3.307 123.368 119.950 0.186 0.000 2.578 161 F HA 0.467 4.992 4.527 -0.003 0.000 0.381 161 F C 1.514 177.595 175.800 0.468 0.000 1.069 161 F CA 1.592 59.739 58.000 0.246 0.000 1.231 161 F CB 0.152 39.268 39.000 0.194 0.000 1.086 161 F HN 0.470 nan 8.300 nan 0.000 0.564 162 G N 3.281 112.025 108.800 -0.092 0.000 2.213 162 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.236 162 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.236 162 G C 0.320 175.225 174.900 0.008 0.000 0.991 162 G CA -0.088 45.129 45.100 0.194 0.000 0.629 162 G HN 1.205 nan 8.290 nan 0.000 0.517 163 A N -0.051 122.777 122.820 0.013 0.000 2.386 163 A HA 0.730 5.047 4.320 -0.004 0.000 0.246 163 A C 0.650 178.207 177.584 -0.046 0.000 1.089 163 A CA 1.211 53.244 52.037 -0.007 0.000 0.790 163 A CB 0.511 19.531 19.000 0.034 0.000 1.042 163 A HN 1.180 nan 8.150 nan 0.000 0.497 164 S N -0.858 114.827 115.700 -0.026 0.000 2.526 164 S HA 0.560 5.027 4.470 -0.004 0.000 0.293 164 S C -1.425 173.220 174.600 0.074 0.000 1.092 164 S CA -0.224 57.966 58.200 -0.018 0.000 0.980 164 S CB 1.285 64.445 63.200 -0.067 0.000 1.048 164 S HN 0.626 nan 8.310 nan 0.000 0.483 165 Y N 2.361 122.634 120.300 -0.045 0.000 2.327 165 Y HA 0.378 4.927 4.550 -0.001 0.000 0.325 165 Y C -0.021 175.869 175.900 -0.016 0.000 0.999 165 Y CA -0.646 57.451 58.100 -0.005 0.000 1.195 165 Y CB 0.430 38.922 38.460 0.054 0.000 1.132 165 Y HN 0.822 nan 8.280 nan 0.000 0.455 166 K N 4.763 124.933 120.400 -0.383 0.000 3.071 166 K HA -0.260 4.057 4.320 -0.004 0.000 0.262 166 K C 0.974 177.481 176.600 -0.155 0.000 0.977 166 K CA 1.059 57.153 56.287 -0.323 0.000 0.721 166 K CB -1.600 30.616 32.500 -0.472 0.000 1.293 166 K HN 1.309 nan 8.250 nan 0.000 0.475 167 G N -0.551 108.183 108.800 -0.110 0.000 2.205 167 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.261 167 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.261 167 G C 0.014 174.870 174.900 -0.075 0.000 0.980 167 G CA 0.814 45.862 45.100 -0.086 0.000 0.632 167 G HN 0.325 nan 8.290 nan 0.000 0.533 168 K N 0.408 120.784 120.400 -0.042 0.000 2.098 168 K HA 0.534 4.852 4.320 -0.004 0.000 0.258 168 K C 0.319 176.884 176.600 -0.059 0.000 0.973 168 K CA -0.974 55.288 56.287 -0.042 0.000 0.898 168 K CB 0.954 33.457 32.500 0.004 0.000 1.057 168 K HN 0.013 nan 8.250 nan 0.000 0.447 169 R N 0.924 121.345 120.500 -0.130 0.000 2.441 169 R HA 0.072 4.410 4.340 -0.004 0.000 0.284 169 R C 0.286 176.484 176.300 -0.170 0.000 1.070 169 R CA -0.183 55.804 56.100 -0.187 0.000 1.047 169 R CB 1.160 31.276 30.300 -0.305 0.000 1.016 169 R HN 0.634 nan 8.270 nan 0.000 0.477 170 S N 0.508 116.116 115.700 -0.153 0.000 2.561 170 S HA -0.085 4.382 4.470 -0.004 0.000 0.294 170 S C 0.661 175.123 174.600 -0.230 0.000 1.294 170 S CA 0.439 58.546 58.200 -0.155 0.000 1.055 170 S CB -0.005 63.154 63.200 -0.069 0.000 0.819 170 S HN 0.753 nan 8.310 nan 0.000 0.503 171 C N 2.680 121.851 119.300 -0.215 0.000 5.277 171 C HA -0.113 4.345 4.460 -0.004 0.000 0.225 171 C C 0.805 175.695 174.990 -0.167 0.000 1.237 171 C CA 0.645 59.548 59.018 -0.190 0.000 1.297 171 C CB -2.697 24.818 27.740 -0.376 0.000 1.947 171 C HN 0.952 nan 8.230 nan 0.000 0.642 172 N N 0.071 118.658 118.700 -0.190 0.000 2.497 172 N HA 0.498 5.236 4.740 -0.004 0.000 0.284 172 N C 0.354 175.779 175.510 -0.142 0.000 1.459 172 N CA -0.094 52.882 53.050 -0.122 0.000 0.899 172 N CB 0.084 38.510 38.487 -0.101 0.000 1.316 172 N HN 0.616 nan 8.380 nan 0.000 0.500 173 L N -1.250 119.815 121.223 -0.262 0.000 3.086 173 L HA 0.397 4.734 4.340 -0.004 0.000 0.274 173 L C 0.028 176.677 176.870 -0.369 0.000 1.184 173 L CA -0.115 54.516 54.840 -0.349 0.000 1.002 173 L CB 0.185 41.854 42.059 -0.650 0.000 1.383 173 L HN 0.170 nan 8.230 nan 0.000 0.582 174 S N -3.470 112.072 115.700 -0.263 0.000 2.703 174 S HA 0.276 4.743 4.470 -0.004 0.000 0.273 174 S C 0.561 175.142 174.600 -0.032 0.000 1.178 174 S CA -0.091 58.030 58.200 -0.132 0.000 0.838 174 S CB 1.229 64.316 63.200 -0.188 0.000 1.178 174 S HN -0.076 nan 8.310 nan 0.000 0.494 175 T N 0.811 115.377 114.554 0.020 0.000 2.624 175 T HA 0.028 4.375 4.350 -0.004 0.000 0.268 175 T C 0.645 175.371 174.700 0.045 0.000 1.041 175 T CA 1.926 64.049 62.100 0.039 0.000 1.159 175 T CB -0.425 68.472 68.868 0.048 0.000 0.863 175 T HN 0.754 nan 8.240 nan 0.000 0.434 176 V N -0.458 119.481 119.914 0.042 0.000 3.087 176 V HA 0.777 4.894 4.120 -0.004 0.000 0.306 176 V C -0.943 175.189 176.094 0.063 0.000 1.187 176 V CA -1.259 61.080 62.300 0.065 0.000 0.999 176 V CB 2.076 33.933 31.823 0.056 0.000 1.049 176 V HN 0.494 nan 8.190 nan 0.000 0.431 177 A N 1.384 124.277 122.820 0.122 0.000 2.454 177 A HA 0.877 5.194 4.320 -0.004 0.000 0.302 177 A C -0.993 176.711 177.584 0.199 0.000 1.079 177 A CA -0.432 51.686 52.037 0.135 0.000 0.731 177 A CB 1.750 20.814 19.000 0.107 0.000 1.299 177 A HN 0.892 nan 8.150 nan 0.000 0.413 178 C N 0.373 119.763 119.300 0.151 0.000 2.498 178 C HA 0.928 5.385 4.460 -0.004 0.000 0.316 178 C C 0.528 175.578 174.990 0.101 0.000 1.209 178 C CA -0.385 58.698 59.018 0.108 0.000 1.518 178 C CB 1.273 29.041 27.740 0.046 0.000 2.147 178 C HN 0.985 nan 8.230 nan 0.000 0.483 179 T N 0.545 115.113 114.554 0.023 0.000 2.887 179 T HA 0.712 5.059 4.350 -0.004 0.000 0.292 179 T C -0.924 173.575 174.700 -0.334 0.000 1.087 179 T CA -0.167 61.878 62.100 -0.092 0.000 1.009 179 T CB 1.772 70.617 68.868 -0.039 0.000 1.203 179 T HN 0.784 nan 8.240 nan 0.000 0.518 180 S N 0.697 116.187 115.700 -0.351 0.000 2.503 180 S HA 0.661 5.128 4.470 -0.004 0.000 0.301 180 S C -0.874 173.460 174.600 -0.444 0.000 1.087 180 S CA -0.605 57.400 58.200 -0.325 0.000 1.042 180 S CB 0.477 63.629 63.200 -0.081 0.000 1.043 180 S HN 0.529 nan 8.310 nan 0.000 0.489 181 F N 3.121 123.075 119.950 0.007 0.000 2.708 181 F HA 0.391 4.915 4.527 -0.005 0.000 0.300 181 F C 0.266 176.089 175.800 0.038 0.000 1.118 181 F CA -1.370 56.609 58.000 -0.035 0.000 1.307 181 F CB -0.382 38.549 39.000 -0.114 0.000 0.986 181 F HN 0.587 nan 8.300 nan 0.000 0.522 182 F N 3.777 123.773 119.950 0.076 0.000 2.635 182 F HA 0.047 4.571 4.527 -0.004 0.000 0.379 182 F C -1.291 174.562 175.800 0.089 0.000 1.094 182 F CA -1.834 56.205 58.000 0.064 0.000 1.300 182 F CB 0.685 39.695 39.000 0.015 0.000 1.035 182 F HN -0.098 nan 8.300 nan 0.000 0.581 183 P HA -0.224 nan 4.420 nan 0.000 0.217 183 P C 1.301 178.566 177.300 -0.057 0.000 1.148 183 P CA 2.451 65.396 63.100 -0.257 0.000 0.834 183 P CB -0.094 31.384 31.700 -0.370 0.000 0.783 184 S N -2.979 112.736 115.700 0.025 0.000 2.603 184 S HA 0.063 4.531 4.470 -0.004 0.000 0.220 184 S C 0.901 175.644 174.600 0.238 0.000 0.967 184 S CA 0.064 58.387 58.200 0.204 0.000 0.920 184 S CB -0.554 62.844 63.200 0.331 0.000 0.773 184 S HN -0.051 nan 8.310 nan 0.000 0.529 185 K N 2.095 122.637 120.400 0.238 0.000 2.168 185 K HA 0.279 4.597 4.320 -0.004 0.000 0.258 185 K C -1.895 174.822 176.600 0.196 0.000 1.010 185 K CA -2.215 54.202 56.287 0.215 0.000 0.929 185 K CB -0.216 32.403 32.500 0.198 0.000 0.998 185 K HN -0.074 nan 8.250 nan 0.000 0.479 186 P HA -0.160 nan 4.420 nan 0.000 0.216 186 P C 0.097 177.482 177.300 0.142 0.000 1.153 186 P CA 1.009 64.301 63.100 0.320 0.000 0.858 186 P CB 0.209 32.202 31.700 0.487 0.000 0.789 187 L N -0.579 120.583 121.223 -0.101 0.000 2.280 187 L HA 0.677 5.014 4.340 -0.004 0.000 0.287 187 L C 0.009 176.865 176.870 -0.024 0.000 1.023 187 L CA -0.322 54.306 54.840 -0.352 0.000 0.819 187 L CB 0.792 42.420 42.059 -0.719 0.000 1.212 187 L HN -0.114 nan 8.230 nan 0.000 0.420 188 G N 3.448 112.214 108.800 -0.056 0.000 2.620 188 G HA2 0.578 4.535 3.960 -0.004 0.000 0.301 188 G HA3 0.578 4.535 3.960 -0.004 0.000 0.301 188 G C -0.603 174.231 174.900 -0.110 0.000 1.347 188 G CA -0.253 44.855 45.100 0.013 0.000 0.971 188 G HN 0.975 nan 8.290 nan 0.000 0.488 189 C N -0.737 118.515 119.300 -0.079 0.000 2.589 189 C HA 0.677 5.135 4.460 -0.004 0.000 0.409 189 C C 0.424 175.402 174.990 -0.020 0.000 1.851 189 C CA -1.133 57.777 59.018 -0.180 0.000 1.823 189 C CB 0.014 27.666 27.740 -0.147 0.000 1.985 189 C HN 0.692 nan 8.230 nan 0.000 0.472 190 Y N 1.280 121.527 120.300 -0.088 0.000 2.813 190 Y HA 0.526 5.073 4.550 -0.004 0.000 0.378 190 Y C 1.161 177.010 175.900 -0.084 0.000 1.023 190 Y CA 0.162 58.206 58.100 -0.093 0.000 1.567 190 Y CB -0.137 38.280 38.460 -0.072 0.000 1.492 190 Y HN 1.159 nan 8.280 nan 0.000 0.533 191 G N -0.582 108.249 108.800 0.051 0.000 2.336 191 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.286 191 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.286 191 G C -1.977 172.942 174.900 0.031 0.000 1.269 191 G CA -0.968 44.145 45.100 0.022 0.000 0.873 191 G HN -0.015 nan 8.290 nan 0.000 0.494 192 D N 0.521 120.971 120.400 0.084 0.000 2.304 192 D HA 0.571 5.209 4.640 -0.004 0.000 0.250 192 D C 0.426 176.803 176.300 0.127 0.000 1.107 192 D CA 1.142 55.227 54.000 0.142 0.000 0.885 192 D CB 1.512 42.400 40.800 0.146 0.000 1.192 192 D HN 0.927 nan 8.370 nan 0.000 0.436 193 G N -0.430 108.469 108.800 0.165 0.000 2.601 193 G HA2 0.623 4.580 3.960 -0.004 0.000 0.291 193 G HA3 0.623 4.580 3.960 -0.004 0.000 0.291 193 G C -0.991 174.005 174.900 0.160 0.000 1.456 193 G CA -0.415 44.807 45.100 0.203 0.000 0.804 193 G HN 0.626 nan 8.290 nan 0.000 0.499 194 G N -1.608 107.269 108.800 0.129 0.000 2.506 194 G HA2 0.987 4.945 3.960 -0.004 0.000 0.292 194 G HA3 0.987 4.945 3.960 -0.004 0.000 0.292 194 G C -1.122 173.672 174.900 -0.177 0.000 1.425 194 G CA 0.384 45.328 45.100 -0.261 0.000 0.788 194 G HN 2.085 nan 8.290 nan 0.000 0.490 195 A N -0.895 121.736 122.820 -0.315 0.000 2.610 195 A HA 0.838 5.155 4.320 -0.004 0.000 0.291 195 A C -1.596 175.843 177.584 -0.242 0.000 1.086 195 A CA -0.581 51.317 52.037 -0.231 0.000 0.677 195 A CB 1.150 20.027 19.000 -0.206 0.000 1.278 195 A HN 0.989 nan 8.150 nan 0.000 0.414 196 I N 0.281 120.647 120.570 -0.341 0.000 2.509 196 I HA 0.600 4.767 4.170 -0.004 0.000 0.293 196 I C -1.402 174.475 176.117 -0.400 0.000 1.020 196 I CA -0.290 60.885 61.300 -0.208 0.000 1.088 196 I CB 1.880 39.816 38.000 -0.106 0.000 1.267 196 I HN 0.531 nan 8.210 nan 0.000 0.430 197 F N 2.837 122.838 119.950 0.085 0.000 2.532 197 F HA 0.732 5.257 4.527 -0.003 0.000 0.321 197 F C 0.261 176.121 175.800 0.099 0.000 1.089 197 F CA -0.614 57.457 58.000 0.119 0.000 0.926 197 F CB 2.364 41.448 39.000 0.141 0.000 1.168 197 F HN 0.270 nan 8.300 nan 0.000 0.459 198 T N 0.957 115.699 114.554 0.313 0.000 2.886 198 T HA 0.249 4.597 4.350 -0.004 0.000 0.330 198 T C -0.262 174.621 174.700 0.306 0.000 1.488 198 T CA -0.651 61.591 62.100 0.237 0.000 1.054 198 T CB 1.160 70.117 68.868 0.147 0.000 1.348 198 T HN 0.563 nan 8.240 nan 0.000 0.489 199 N N 1.574 120.406 118.700 0.220 0.000 2.280 199 N HA 0.086 4.824 4.740 -0.004 0.000 0.192 199 N C -0.324 175.343 175.510 0.262 0.000 1.109 199 N CA 0.051 53.229 53.050 0.213 0.000 0.855 199 N CB 0.368 38.920 38.487 0.108 0.000 0.974 199 N HN 0.595 nan 8.380 nan 0.000 0.482 200 D N 1.199 121.724 120.400 0.209 0.000 2.316 200 D HA 0.048 4.685 4.640 -0.004 0.000 0.245 200 D C 0.270 176.612 176.300 0.069 0.000 1.171 200 D CA -0.229 53.845 54.000 0.123 0.000 0.856 200 D CB 1.157 41.996 40.800 0.065 0.000 1.090 200 D HN -0.086 nan 8.370 nan 0.000 0.476 201 D N 2.972 123.431 120.400 0.098 0.000 2.097 201 D HA -0.156 4.482 4.640 -0.004 0.000 0.195 201 D C 1.536 177.771 176.300 -0.109 0.000 0.989 201 D CA 1.051 55.063 54.000 0.020 0.000 0.827 201 D CB 0.414 41.274 40.800 0.101 0.000 0.966 201 D HN 0.548 nan 8.370 nan 0.000 0.456 202 E N 0.252 120.425 120.200 -0.045 0.000 2.047 202 E HA -0.108 4.239 4.350 -0.004 0.000 0.191 202 E C 2.284 178.838 176.600 -0.077 0.000 0.987 202 E CA 0.217 56.586 56.400 -0.051 0.000 0.799 202 E CB -0.389 29.300 29.700 -0.017 0.000 0.752 202 E HN 0.175 nan 8.360 nan 0.000 0.449 203 L N 1.171 122.355 121.223 -0.065 0.000 2.012 203 L HA -0.140 4.197 4.340 -0.004 0.000 0.210 203 L C 2.389 179.185 176.870 -0.122 0.000 1.073 203 L CA 1.867 56.668 54.840 -0.065 0.000 0.748 203 L CB -1.420 40.622 42.059 -0.028 0.000 0.891 203 L HN 0.057 nan 8.230 nan 0.000 0.431 204 A N -1.864 120.821 122.820 -0.225 0.000 1.948 204 A HA -0.249 4.069 4.320 -0.004 0.000 0.220 204 A C 2.342 179.751 177.584 -0.293 0.000 1.177 204 A CA 2.410 54.227 52.037 -0.366 0.000 0.636 204 A CB -0.959 17.465 19.000 -0.960 0.000 0.815 204 A HN 0.469 nan 8.150 nan 0.000 0.449 205 T N -0.043 114.362 114.554 -0.249 0.000 2.737 205 T HA 0.043 4.391 4.350 -0.004 0.000 0.265 205 T C 2.288 176.930 174.700 -0.097 0.000 1.038 205 T CA 1.559 63.566 62.100 -0.154 0.000 1.144 205 T CB -0.469 68.332 68.868 -0.112 0.000 0.866 205 T HN 0.609 nan 8.240 nan 0.000 0.434 206 A N 0.999 123.771 122.820 -0.081 0.000 1.908 206 A HA -0.047 4.271 4.320 -0.004 0.000 0.218 206 A C 2.276 179.829 177.584 -0.051 0.000 1.181 206 A CA 1.342 53.348 52.037 -0.052 0.000 0.627 206 A CB -0.834 18.141 19.000 -0.041 0.000 0.818 206 A HN 0.510 nan 8.150 nan 0.000 0.445 207 I N -1.184 119.345 120.570 -0.068 0.000 2.179 207 I HA -0.248 3.920 4.170 -0.004 0.000 0.242 207 I C 2.700 178.781 176.117 -0.061 0.000 1.088 207 I CA 1.711 62.974 61.300 -0.061 0.000 1.357 207 I CB -0.252 37.708 38.000 -0.067 0.000 1.051 207 I HN 0.345 nan 8.210 nan 0.000 0.409 208 R N 0.601 121.057 120.500 -0.073 0.000 2.091 208 R HA -0.223 4.115 4.340 -0.004 0.000 0.238 208 R C 2.318 178.595 176.300 -0.038 0.000 1.136 208 R CA 1.670 57.735 56.100 -0.058 0.000 0.959 208 R CB -0.124 30.138 30.300 -0.064 0.000 0.856 208 R HN 0.409 nan 8.270 nan 0.000 0.437 209 Q N 0.159 119.939 119.800 -0.033 0.000 1.975 209 Q HA -0.206 4.131 4.340 -0.004 0.000 0.205 209 Q C 2.238 178.236 176.000 -0.003 0.000 0.990 209 Q CA 2.189 57.986 55.803 -0.010 0.000 0.845 209 Q CB -0.253 28.481 28.738 -0.006 0.000 0.913 209 Q HN 0.390 nan 8.270 nan 0.000 0.420 210 I N 0.794 121.355 120.570 -0.016 0.000 2.151 210 I HA -0.318 3.849 4.170 -0.004 0.000 0.243 210 I C 2.273 178.361 176.117 -0.048 0.000 1.080 210 I CA 1.149 62.436 61.300 -0.021 0.000 1.339 210 I CB -0.430 37.554 38.000 -0.026 0.000 1.039 210 I HN 0.201 nan 8.210 nan 0.000 0.409 211 A N 0.210 122.996 122.820 -0.056 0.000 2.225 211 A HA -0.075 4.242 4.320 -0.004 0.000 0.215 211 A C 1.106 178.626 177.584 -0.108 0.000 1.164 211 A CA 1.097 53.087 52.037 -0.079 0.000 0.710 211 A CB -0.265 18.698 19.000 -0.063 0.000 0.780 211 A HN 0.322 nan 8.150 nan 0.000 0.473 212 R N -0.475 119.980 120.500 -0.076 0.000 2.653 212 R HA 0.193 4.530 4.340 -0.004 0.000 0.269 212 R C -0.861 175.486 176.300 0.078 0.000 1.603 212 R CA -0.559 55.516 56.100 -0.042 0.000 1.671 212 R CB -0.452 29.861 30.300 0.022 0.000 1.300 212 R HN 0.526 nan 8.270 nan 0.000 0.668 213 H N 0.279 119.390 119.070 0.068 0.000 2.776 213 H HA -0.197 4.356 4.556 -0.004 0.000 0.300 213 H C 1.023 176.463 175.328 0.185 0.000 1.161 213 H CA 1.287 57.393 56.048 0.096 0.000 1.147 213 H CB -1.243 28.585 29.762 0.110 0.000 1.366 213 H HN 0.896 nan 8.280 nan 0.000 0.397 214 G N 0.542 109.441 108.800 0.166 0.000 2.258 214 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.274 214 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.274 214 G C 0.191 175.155 174.900 0.107 0.000 1.021 214 G CA 0.878 46.049 45.100 0.118 0.000 0.798 214 G HN 0.696 nan 8.290 nan 0.000 0.507 215 Q N 0.235 120.098 119.800 0.105 0.000 2.295 215 Q HA 0.365 4.702 4.340 -0.004 0.000 0.259 215 Q C 1.245 177.232 176.000 -0.023 0.000 0.976 215 Q CA 0.178 55.959 55.803 -0.036 0.000 0.923 215 Q CB 0.495 29.210 28.738 -0.038 0.000 1.185 215 Q HN 0.469 nan 8.270 nan 0.000 0.410 216 D N 3.872 124.265 120.400 -0.011 0.000 2.388 216 D HA 0.022 4.660 4.640 -0.004 0.000 0.208 216 D C 0.050 176.348 176.300 -0.003 0.000 1.035 216 D CA 0.311 54.321 54.000 0.017 0.000 0.875 216 D CB 0.399 41.238 40.800 0.064 0.000 0.984 216 D HN 0.592 nan 8.370 nan 0.000 0.508 217 R N -1.574 118.915 120.500 -0.018 0.000 2.728 217 R HA 0.498 4.835 4.340 -0.004 0.000 0.274 217 R C -1.050 175.185 176.300 -0.109 0.000 1.030 217 R CA -1.158 54.908 56.100 -0.058 0.000 0.876 217 R CB 0.925 31.195 30.300 -0.051 0.000 1.259 217 R HN -0.180 nan 8.270 nan 0.000 0.468 218 R N 0.895 121.282 120.500 -0.187 0.000 2.566 218 R HA -0.062 4.275 4.340 -0.004 0.000 0.273 218 R C -0.587 175.538 176.300 -0.291 0.000 0.981 218 R CA 1.220 57.091 56.100 -0.381 0.000 1.091 218 R CB -0.408 29.530 30.300 -0.604 0.000 0.924 218 R HN 0.745 nan 8.270 nan 0.000 0.411 219 Y N -1.005 119.271 120.300 -0.040 0.000 4.897 219 Y HA -0.337 4.210 4.550 -0.004 0.000 0.263 219 Y C -0.012 175.874 175.900 -0.023 0.000 0.945 219 Y CA 1.702 59.802 58.100 0.000 0.000 1.858 219 Y CB -2.382 36.099 38.460 0.034 0.000 1.296 219 Y HN 0.763 nan 8.280 nan 0.000 0.490 220 H N 1.308 120.264 119.070 -0.190 0.000 2.589 220 H HA 0.425 4.979 4.556 -0.004 0.000 0.335 220 H C -0.662 174.423 175.328 -0.405 0.000 1.019 220 H CA -0.529 55.409 56.048 -0.183 0.000 1.213 220 H CB 0.804 30.525 29.762 -0.068 0.000 1.472 220 H HN 0.245 nan 8.280 nan 0.000 0.508 221 H N 7.630 126.488 119.070 -0.354 0.000 2.786 221 H HA 0.108 4.661 4.556 -0.004 0.000 0.284 221 H C 1.388 176.530 175.328 -0.311 0.000 1.104 221 H CA -0.252 55.665 56.048 -0.218 0.000 1.339 221 H CB 1.250 30.956 29.762 -0.094 0.000 1.427 221 H HN 0.664 nan 8.280 nan 0.000 0.497 222 I N 0.252 120.727 120.570 -0.159 0.000 3.059 222 I HA 0.086 4.253 4.170 -0.004 0.000 0.270 222 I C 0.730 176.835 176.117 -0.020 0.000 1.238 222 I CA 0.396 61.640 61.300 -0.093 0.000 1.478 222 I CB 0.112 38.123 38.000 0.018 0.000 1.097 222 I HN 0.203 nan 8.210 nan 0.000 0.455 223 R N -0.065 120.440 120.500 0.007 0.000 2.764 223 R HA 0.629 4.967 4.340 -0.004 0.000 0.270 223 R C -1.286 175.030 176.300 0.027 0.000 1.014 223 R CA -0.924 55.185 56.100 0.014 0.000 0.904 223 R CB 1.319 31.626 30.300 0.011 0.000 1.236 223 R HN -0.158 nan 8.270 nan 0.000 0.466 224 V N 1.779 121.703 119.914 0.015 0.000 2.493 224 V HA 0.359 4.477 4.120 -0.004 0.000 0.292 224 V C 0.710 176.815 176.094 0.019 0.000 1.016 224 V CA 1.225 63.534 62.300 0.015 0.000 1.097 224 V CB 0.453 32.278 31.823 0.003 0.000 0.947 224 V HN 0.899 nan 8.190 nan 0.000 0.479 225 G N 3.715 112.535 108.800 0.033 0.000 3.251 225 G HA2 0.837 4.794 3.960 -0.004 0.000 0.248 225 G HA3 0.837 4.794 3.960 -0.004 0.000 0.248 225 G C -0.764 174.121 174.900 -0.025 0.000 1.320 225 G CA 0.015 45.120 45.100 0.008 0.000 0.982 225 G HN 1.080 nan 8.290 nan 0.000 0.575 226 V N -2.610 117.234 119.914 -0.117 0.000 3.159 226 V HA 0.703 4.820 4.120 -0.004 0.000 0.308 226 V C -1.051 174.770 176.094 -0.455 0.000 1.190 226 V CA -1.359 60.836 62.300 -0.175 0.000 1.037 226 V CB 1.986 33.748 31.823 -0.102 0.000 1.060 226 V HN 0.586 nan 8.190 nan 0.000 0.437 227 N N 1.920 120.369 118.700 -0.418 0.000 2.482 227 N HA 0.383 5.121 4.740 -0.004 0.000 0.242 227 N C -0.709 174.706 175.510 -0.158 0.000 1.100 227 N CA 0.456 53.276 53.050 -0.383 0.000 0.946 227 N CB 0.806 39.224 38.487 -0.116 0.000 1.227 227 N HN 0.886 nan 8.380 nan 0.000 0.508 228 S N 3.941 119.555 115.700 -0.142 0.000 2.389 228 S HA 0.458 4.925 4.470 -0.004 0.000 0.201 228 S C -0.720 173.852 174.600 -0.046 0.000 1.422 228 S CA -0.717 57.441 58.200 -0.069 0.000 1.216 228 S CB 0.022 63.184 63.200 -0.063 0.000 1.130 228 S HN 0.521 nan 8.310 nan 0.000 0.465 229 R N 1.576 122.064 120.500 -0.020 0.000 2.778 229 R HA 0.546 4.884 4.340 -0.004 0.000 0.277 229 R C -1.202 175.110 176.300 0.020 0.000 0.977 229 R CA -1.018 55.081 56.100 -0.001 0.000 0.950 229 R CB 1.539 31.846 30.300 0.011 0.000 1.165 229 R HN 0.418 nan 8.270 nan 0.000 0.474 230 L N 2.514 123.752 121.223 0.025 0.000 2.278 230 L HA 0.204 4.541 4.340 -0.004 0.000 0.287 230 L C -0.702 176.188 176.870 0.033 0.000 1.072 230 L CA -0.163 54.700 54.840 0.038 0.000 0.819 230 L CB 0.577 42.661 42.059 0.042 0.000 1.176 230 L HN 0.443 nan 8.230 nan 0.000 0.435 231 D N 3.082 123.506 120.400 0.041 0.000 2.478 231 D HA -0.029 4.608 4.640 -0.004 0.000 0.234 231 D C 1.231 177.562 176.300 0.051 0.000 1.154 231 D CA 0.396 54.430 54.000 0.057 0.000 0.874 231 D CB 0.990 41.826 40.800 0.060 0.000 1.198 231 D HN 0.664 nan 8.370 nan 0.000 0.455 232 T N 1.491 116.094 114.554 0.082 0.000 2.803 232 T HA -0.184 4.163 4.350 -0.004 0.000 0.269 232 T C 1.884 176.626 174.700 0.069 0.000 1.052 232 T CA 0.438 62.586 62.100 0.080 0.000 1.136 232 T CB -0.088 68.858 68.868 0.130 0.000 0.864 232 T HN 0.239 nan 8.240 nan 0.000 0.467 233 L N 1.177 122.456 121.223 0.093 0.000 2.012 233 L HA -0.117 4.220 4.340 -0.004 0.000 0.210 233 L C 2.443 179.316 176.870 0.004 0.000 1.073 233 L CA 1.776 56.654 54.840 0.064 0.000 0.748 233 L CB -0.590 41.515 42.059 0.076 0.000 0.891 233 L HN 0.109 nan 8.230 nan 0.000 0.431 234 Q N -0.618 119.177 119.800 -0.008 0.000 2.172 234 Q HA -0.027 4.310 4.340 -0.004 0.000 0.200 234 Q C 2.312 178.235 176.000 -0.129 0.000 0.964 234 Q CA 1.389 57.154 55.803 -0.064 0.000 0.855 234 Q CB -0.582 28.134 28.738 -0.038 0.000 0.918 234 Q HN 0.656 nan 8.270 nan 0.000 0.444 235 A N 1.283 124.045 122.820 -0.097 0.000 1.902 235 A HA -0.084 4.233 4.320 -0.004 0.000 0.217 235 A C 2.332 179.843 177.584 -0.121 0.000 1.181 235 A CA 1.858 53.818 52.037 -0.128 0.000 0.623 235 A CB -0.618 18.339 19.000 -0.071 0.000 0.818 235 A HN 0.352 nan 8.150 nan 0.000 0.443 236 A N -0.356 122.419 122.820 -0.074 0.000 1.969 236 A HA -0.029 4.289 4.320 -0.004 0.000 0.218 236 A C 2.089 179.607 177.584 -0.110 0.000 1.169 236 A CA 1.451 53.448 52.037 -0.066 0.000 0.635 236 A CB -0.525 18.456 19.000 -0.032 0.000 0.810 236 A HN 0.502 nan 8.150 nan 0.000 0.445 237 I N -0.719 119.761 120.570 -0.150 0.000 2.286 237 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 237 I C 2.193 178.135 176.117 -0.293 0.000 1.104 237 I CA 0.888 62.044 61.300 -0.239 0.000 1.397 237 I CB -0.196 37.613 38.000 -0.318 0.000 1.072 237 I HN 0.249 nan 8.210 nan 0.000 0.417 238 L N 0.045 121.085 121.223 -0.304 0.000 2.275 238 L HA -0.183 4.155 4.340 -0.004 0.000 0.215 238 L C 2.394 179.101 176.870 -0.271 0.000 1.119 238 L CA 0.910 55.535 54.840 -0.359 0.000 0.790 238 L CB -0.330 41.425 42.059 -0.506 0.000 0.919 238 L HN 0.254 nan 8.230 nan 0.000 0.443 239 L N 0.124 121.231 121.223 -0.193 0.000 2.017 239 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 239 L C -0.196 176.618 176.870 -0.093 0.000 1.073 239 L CA 1.520 56.285 54.840 -0.126 0.000 0.745 239 L CB -1.587 40.422 42.059 -0.083 0.000 0.894 239 L HN 0.241 nan 8.230 nan 0.000 0.432 240 P HA -0.117 nan 4.420 nan 0.000 0.225 240 P C 1.118 178.388 177.300 -0.050 0.000 1.156 240 P CA 1.230 64.297 63.100 -0.054 0.000 0.787 240 P CB 0.093 31.762 31.700 -0.052 0.000 0.802 241 K N -0.487 119.849 120.400 -0.107 0.000 2.062 241 K HA -0.069 4.249 4.320 -0.004 0.000 0.205 241 K C 2.077 178.637 176.600 -0.066 0.000 1.051 241 K CA 0.705 56.934 56.287 -0.096 0.000 0.941 241 K CB -0.690 31.693 32.500 -0.195 0.000 0.719 241 K HN 0.023 nan 8.250 nan 0.000 0.440 242 L N 1.940 123.088 121.223 -0.125 0.000 2.093 242 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 242 L C 2.145 179.045 176.870 0.050 0.000 1.085 242 L CA 1.768 56.553 54.840 -0.091 0.000 0.755 242 L CB -0.415 41.556 42.059 -0.147 0.000 0.904 242 L HN 0.193 nan 8.230 nan 0.000 0.435 243 E N 0.021 120.243 120.200 0.037 0.000 2.097 243 E HA -0.247 4.101 4.350 -0.004 0.000 0.196 243 E C 1.948 178.613 176.600 0.109 0.000 1.000 243 E CA 2.015 58.457 56.400 0.070 0.000 0.804 243 E CB -0.291 29.433 29.700 0.040 0.000 0.740 243 E HN 0.751 nan 8.360 nan 0.000 0.454 244 I N -1.860 118.783 120.570 0.122 0.000 3.812 244 I HA 0.113 4.281 4.170 -0.004 0.000 0.320 244 I C 1.578 177.826 176.117 0.218 0.000 1.276 244 I CA -0.272 61.118 61.300 0.151 0.000 1.164 244 I CB -0.072 38.017 38.000 0.148 0.000 1.009 244 I HN -0.026 nan 8.210 nan 0.000 0.431 245 F N 2.751 122.728 119.950 0.045 0.000 2.113 245 F HA -0.067 4.458 4.527 -0.003 0.000 0.297 245 F C 2.439 178.302 175.800 0.105 0.000 1.103 245 F CA 1.635 59.666 58.000 0.051 0.000 1.248 245 F CB -0.189 38.792 39.000 -0.032 0.000 0.999 245 F HN 0.044 nan 8.300 nan 0.000 0.475 246 E N 0.584 120.810 120.200 0.043 0.000 2.085 246 E HA -0.273 4.074 4.350 -0.004 0.000 0.194 246 E C 2.227 178.790 176.600 -0.061 0.000 0.994 246 E CA 1.400 57.775 56.400 -0.041 0.000 0.801 246 E CB -0.509 29.245 29.700 0.090 0.000 0.743 246 E HN 0.627 nan 8.360 nan 0.000 0.453 247 E N 0.557 120.762 120.200 0.008 0.000 2.085 247 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 247 E C 1.782 178.363 176.600 -0.032 0.000 0.994 247 E CA 1.248 57.651 56.400 0.006 0.000 0.801 247 E CB 0.071 29.802 29.700 0.053 0.000 0.743 247 E HN 0.296 nan 8.360 nan 0.000 0.453 248 E N 0.032 120.220 120.200 -0.020 0.000 2.152 248 E HA -0.127 4.220 4.350 -0.004 0.000 0.192 248 E C 2.166 178.708 176.600 -0.096 0.000 0.983 248 E CA 0.649 57.015 56.400 -0.058 0.000 0.818 248 E CB 0.005 29.759 29.700 0.088 0.000 0.758 248 E HN 0.364 nan 8.360 nan 0.000 0.467 249 I N 1.139 121.598 120.570 -0.186 0.000 2.264 249 I HA -0.292 3.876 4.170 -0.004 0.000 0.248 249 I C 2.487 178.557 176.117 -0.078 0.000 1.111 249 I CA 0.964 62.161 61.300 -0.172 0.000 1.382 249 I CB -0.219 37.599 38.000 -0.303 0.000 1.060 249 I HN 0.096 nan 8.210 nan 0.000 0.418 250 A N 0.589 123.359 122.820 -0.083 0.000 1.898 250 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 250 A C 2.159 179.703 177.584 -0.065 0.000 1.181 250 A CA 1.206 53.208 52.037 -0.057 0.000 0.620 250 A CB -0.605 18.366 19.000 -0.049 0.000 0.819 250 A HN 0.268 nan 8.150 nan 0.000 0.442 251 L N -0.071 121.094 121.223 -0.097 0.000 2.042 251 L HA -0.137 4.201 4.340 -0.004 0.000 0.210 251 L C 2.582 179.369 176.870 -0.139 0.000 1.076 251 L CA 1.838 56.594 54.840 -0.140 0.000 0.749 251 L CB -1.371 40.545 42.059 -0.237 0.000 0.893 251 L HN 0.417 nan 8.230 nan 0.000 0.432 252 R N -0.921 119.521 120.500 -0.096 0.000 2.096 252 R HA -0.171 4.166 4.340 -0.004 0.000 0.235 252 R C 2.147 178.419 176.300 -0.047 0.000 1.127 252 R CA 0.905 56.976 56.100 -0.049 0.000 0.968 252 R CB -0.155 30.193 30.300 0.080 0.000 0.861 252 R HN 0.474 nan 8.270 nan 0.000 0.440 253 Q N 0.884 120.690 119.800 0.011 0.000 2.084 253 Q HA -0.145 4.193 4.340 -0.004 0.000 0.202 253 Q C 1.832 177.796 176.000 -0.060 0.000 0.978 253 Q CA 1.474 57.296 55.803 0.030 0.000 0.844 253 Q CB -0.136 28.632 28.738 0.050 0.000 0.898 253 Q HN 0.368 nan 8.270 nan 0.000 0.426 254 K N 0.116 120.464 120.400 -0.087 0.000 2.057 254 K HA -0.056 4.261 4.320 -0.004 0.000 0.206 254 K C 2.257 178.752 176.600 -0.176 0.000 1.050 254 K CA 1.071 57.292 56.287 -0.111 0.000 0.935 254 K CB -0.064 32.375 32.500 -0.102 0.000 0.715 254 K HN -0.033 nan 8.250 nan 0.000 0.439 255 V N 1.510 121.285 119.914 -0.232 0.000 2.295 255 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 255 V C 2.371 178.234 176.094 -0.385 0.000 1.049 255 V CA 2.124 64.213 62.300 -0.350 0.000 1.024 255 V CB -0.732 30.868 31.823 -0.372 0.000 0.648 255 V HN 0.369 nan 8.190 nan 0.000 0.447 256 A N 0.018 122.627 122.820 -0.352 0.000 1.908 256 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 256 A C 2.430 179.943 177.584 -0.118 0.000 1.181 256 A CA 2.201 54.024 52.037 -0.357 0.000 0.627 256 A CB -0.859 17.618 19.000 -0.872 0.000 0.818 256 A HN 0.595 nan 8.150 nan 0.000 0.445 257 A N -0.292 122.469 122.820 -0.098 0.000 1.933 257 A HA -0.185 4.133 4.320 -0.004 0.000 0.218 257 A C 1.900 179.456 177.584 -0.047 0.000 1.175 257 A CA 1.776 53.795 52.037 -0.029 0.000 0.628 257 A CB -0.494 18.488 19.000 -0.030 0.000 0.814 257 A HN 0.656 nan 8.150 nan 0.000 0.444 258 E N -1.615 118.507 120.200 -0.129 0.000 2.107 258 E HA -0.136 4.211 4.350 -0.004 0.000 0.191 258 E C 1.747 178.270 176.600 -0.128 0.000 0.982 258 E CA 1.078 57.386 56.400 -0.154 0.000 0.809 258 E CB -0.272 29.282 29.700 -0.244 0.000 0.756 258 E HN 0.830 nan 8.360 nan 0.000 0.459 259 Y N 1.146 121.298 120.300 -0.246 0.000 2.145 259 Y HA -0.230 4.318 4.550 -0.005 0.000 0.286 259 Y C 2.074 177.927 175.900 -0.079 0.000 1.145 259 Y CA 0.579 58.495 58.100 -0.306 0.000 1.148 259 Y CB 0.182 38.129 38.460 -0.855 0.000 0.981 259 Y HN 0.031 nan 8.280 nan 0.000 0.507 260 D N 0.144 120.657 120.400 0.189 0.000 2.104 260 D HA -0.200 4.438 4.640 -0.004 0.000 0.194 260 D C 1.987 178.361 176.300 0.124 0.000 0.994 260 D CA 1.118 55.240 54.000 0.204 0.000 0.830 260 D CB -0.493 40.413 40.800 0.176 0.000 0.959 260 D HN 0.219 nan 8.370 nan 0.000 0.452 261 L N 0.396 121.663 121.223 0.074 0.000 2.056 261 L HA -0.079 4.258 4.340 -0.004 0.000 0.207 261 L C 2.096 178.994 176.870 0.047 0.000 1.078 261 L CA 1.555 56.424 54.840 0.047 0.000 0.749 261 L CB -0.418 41.651 42.059 0.017 0.000 0.901 261 L HN -0.146 nan 8.230 nan 0.000 0.433 262 S N -0.684 115.045 115.700 0.048 0.000 2.406 262 S HA -0.020 4.448 4.470 -0.004 0.000 0.228 262 S C 1.852 176.493 174.600 0.069 0.000 1.020 262 S CA 1.253 59.482 58.200 0.048 0.000 0.965 262 S CB -0.265 62.959 63.200 0.041 0.000 0.798 262 S HN 0.417 nan 8.310 nan 0.000 0.488 263 L N 0.906 122.187 121.223 0.098 0.000 2.270 263 L HA 0.100 4.437 4.340 -0.004 0.000 0.210 263 L C 2.480 179.398 176.870 0.080 0.000 1.104 263 L CA 0.742 55.640 54.840 0.096 0.000 0.804 263 L CB -0.292 41.845 42.059 0.130 0.000 0.937 263 L HN 0.188 nan 8.230 nan 0.000 0.450 264 K N 0.348 120.797 120.400 0.081 0.000 2.026 264 K HA -0.213 4.104 4.320 -0.004 0.000 0.208 264 K C 2.084 178.713 176.600 0.048 0.000 1.048 264 K CA 1.568 57.894 56.287 0.066 0.000 0.929 264 K CB 0.022 32.562 32.500 0.065 0.000 0.713 264 K HN 0.369 nan 8.250 nan 0.000 0.439 265 Q N 0.038 119.863 119.800 0.043 0.000 2.061 265 Q HA -0.142 4.196 4.340 -0.004 0.000 0.204 265 Q C 1.965 177.984 176.000 0.031 0.000 0.984 265 Q CA 1.600 57.422 55.803 0.032 0.000 0.846 265 Q CB -0.068 28.686 28.738 0.027 0.000 0.902 265 Q HN 0.130 nan 8.270 nan 0.000 0.421 266 V N 0.163 120.099 119.914 0.036 0.000 3.241 266 V HA -0.078 4.040 4.120 -0.004 0.000 0.269 266 V C 1.236 177.350 176.094 0.033 0.000 1.151 266 V CA 1.209 63.529 62.300 0.034 0.000 1.158 266 V CB -0.886 30.960 31.823 0.038 0.000 0.764 266 V HN 0.695 nan 8.190 nan 0.000 0.508 267 G N 0.646 109.468 108.800 0.036 0.000 2.198 267 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.257 267 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.257 267 G C -0.076 174.847 174.900 0.037 0.000 1.042 267 G CA 0.171 45.291 45.100 0.034 0.000 0.791 267 G HN 0.505 nan 8.290 nan 0.000 0.502 268 I N 1.061 121.660 120.570 0.048 0.000 2.359 268 I HA 0.492 4.659 4.170 -0.004 0.000 0.294 268 I C 1.302 177.457 176.117 0.062 0.000 0.987 268 I CA -0.541 60.790 61.300 0.052 0.000 1.225 268 I CB 1.619 39.653 38.000 0.056 0.000 1.366 268 I HN 0.167 nan 8.210 nan 0.000 0.466 269 G N 3.962 112.795 108.800 0.054 0.000 2.380 269 G HA2 0.356 4.313 3.960 -0.004 0.000 0.242 269 G HA3 0.356 4.313 3.960 -0.004 0.000 0.242 269 G C 0.051 174.993 174.900 0.070 0.000 1.298 269 G CA -0.139 44.996 45.100 0.059 0.000 0.878 269 G HN 0.641 nan 8.290 nan 0.000 0.542 270 T N 0.593 115.198 114.554 0.085 0.000 2.918 270 T HA 0.658 5.005 4.350 -0.004 0.000 0.286 270 T C -2.535 172.193 174.700 0.046 0.000 1.026 270 T CA -1.835 60.309 62.100 0.074 0.000 1.031 270 T CB 2.118 71.081 68.868 0.158 0.000 1.046 270 T HN 0.364 nan 8.240 nan 0.000 0.479 271 P HA 0.120 nan 4.420 nan 0.000 0.263 271 P C -0.843 176.548 177.300 0.152 0.000 1.195 271 P CA -0.283 62.834 63.100 0.030 0.000 0.762 271 P CB -0.049 31.573 31.700 -0.131 0.000 0.799 272 F N 5.513 125.485 119.950 0.037 0.000 2.438 272 F HA 0.272 4.796 4.527 -0.005 0.000 0.356 272 F C -0.222 175.600 175.800 0.036 0.000 1.099 272 F CA -0.549 57.467 58.000 0.027 0.000 1.185 272 F CB 0.298 39.288 39.000 -0.017 0.000 1.115 272 F HN 0.121 nan 8.300 nan 0.000 0.526 273 I N 5.723 125.935 120.570 -0.597 0.000 2.412 273 I HA 0.245 4.413 4.170 -0.004 0.000 0.296 273 I C 0.125 175.683 176.117 -0.932 0.000 0.987 273 I CA -0.958 60.018 61.300 -0.540 0.000 1.180 273 I CB 1.307 39.157 38.000 -0.249 0.000 1.340 273 I HN 0.538 nan 8.210 nan 0.000 0.455 274 E N 3.845 123.679 120.200 -0.611 0.000 2.398 274 E HA 0.052 4.400 4.350 -0.004 0.000 0.263 274 E C 1.338 177.787 176.600 -0.253 0.000 1.046 274 E CA -0.060 56.099 56.400 -0.401 0.000 0.908 274 E CB 1.763 31.410 29.700 -0.088 0.000 0.963 274 E HN 0.514 nan 8.360 nan 0.000 0.431 275 V N 0.561 120.380 119.914 -0.159 0.000 2.380 275 V HA -0.256 3.862 4.120 -0.004 0.000 0.251 275 V C 1.043 177.078 176.094 -0.098 0.000 1.063 275 V CA 1.564 63.801 62.300 -0.106 0.000 1.055 275 V CB -0.317 31.478 31.823 -0.046 0.000 0.657 275 V HN 0.450 nan 8.190 nan 0.000 0.455 276 N N 1.122 119.756 118.700 -0.110 0.000 2.279 276 N HA 0.193 4.930 4.740 -0.004 0.000 0.226 276 N C -0.334 175.095 175.510 -0.136 0.000 1.126 276 N CA 0.012 52.985 53.050 -0.128 0.000 0.846 276 N CB -0.067 38.325 38.487 -0.159 0.000 1.050 276 N HN 0.548 nan 8.380 nan 0.000 0.502 277 N N 0.538 119.176 118.700 -0.104 0.000 2.456 277 N HA 0.432 5.170 4.740 -0.004 0.000 0.296 277 N C -0.400 175.069 175.510 -0.069 0.000 1.102 277 N CA -0.244 52.772 53.050 -0.058 0.000 0.924 277 N CB 1.876 40.346 38.487 -0.028 0.000 1.186 277 N HN 0.001 nan 8.380 nan 0.000 0.492 278 I N 0.518 121.058 120.570 -0.050 0.000 2.382 278 I HA 0.200 4.368 4.170 -0.004 0.000 0.286 278 I C 0.193 176.263 176.117 -0.078 0.000 1.002 278 I CA -0.561 60.704 61.300 -0.058 0.000 1.135 278 I CB 1.597 39.567 38.000 -0.050 0.000 1.288 278 I HN 0.289 nan 8.210 nan 0.000 0.448 279 S N 4.450 120.052 115.700 -0.163 0.000 2.541 279 S HA 0.330 4.798 4.470 -0.004 0.000 0.283 279 S C 0.842 175.340 174.600 -0.171 0.000 1.196 279 S CA -0.754 57.280 58.200 -0.276 0.000 1.062 279 S CB 1.576 64.385 63.200 -0.652 0.000 1.009 279 S HN 0.485 nan 8.310 nan 0.000 0.502 280 V N 2.471 122.363 119.914 -0.036 0.000 3.649 280 V HA 0.347 4.464 4.120 -0.004 0.000 0.275 280 V C -0.062 176.186 176.094 0.258 0.000 1.281 280 V CA -0.068 62.310 62.300 0.130 0.000 1.143 280 V CB -2.102 29.836 31.823 0.192 0.000 0.892 280 V HN 0.981 nan 8.190 nan 0.000 0.441 281 Y N 0.252 120.644 120.300 0.153 0.000 3.037 281 Y HA -0.299 4.248 4.550 -0.005 0.000 0.204 281 Y C 1.828 177.830 175.900 0.171 0.000 1.275 281 Y CA 0.276 58.477 58.100 0.168 0.000 1.066 281 Y CB -1.822 36.746 38.460 0.180 0.000 1.305 281 Y HN 0.418 nan 8.280 nan 0.000 0.499 282 A N -0.620 122.367 122.820 0.277 0.000 1.948 282 A HA -0.181 4.137 4.320 -0.004 0.000 0.220 282 A C 1.285 179.004 177.584 0.225 0.000 1.177 282 A CA 1.787 53.972 52.037 0.247 0.000 0.636 282 A CB -0.021 19.113 19.000 0.224 0.000 0.815 282 A HN 0.464 nan 8.150 nan 0.000 0.449 283 Q N -2.736 117.199 119.800 0.225 0.000 2.394 283 Q HA 0.450 4.787 4.340 -0.004 0.000 0.273 283 Q C -1.837 174.256 176.000 0.155 0.000 1.089 283 Q CA -0.560 55.321 55.803 0.130 0.000 0.812 283 Q CB 1.766 30.483 28.738 -0.035 0.000 1.353 283 Q HN 0.410 nan 8.270 nan 0.000 0.438 284 Y N 0.996 121.288 120.300 -0.012 0.000 2.491 284 Y HA 0.347 4.894 4.550 -0.005 0.000 0.334 284 Y C -0.782 175.020 175.900 -0.162 0.000 0.969 284 Y CA -0.100 57.984 58.100 -0.027 0.000 1.241 284 Y CB 1.016 39.400 38.460 -0.126 0.000 1.105 284 Y HN 0.339 nan 8.280 nan 0.000 0.503 285 T N 6.587 120.892 114.554 -0.415 0.000 2.779 285 T HA 0.531 4.878 4.350 -0.004 0.000 0.280 285 T C -0.580 173.968 174.700 -0.253 0.000 0.987 285 T CA -0.614 61.244 62.100 -0.403 0.000 0.966 285 T CB 0.667 69.024 68.868 -0.852 0.000 0.933 285 T HN 0.511 nan 8.240 nan 0.000 0.442 286 V N 1.751 121.589 119.914 -0.127 0.000 2.919 286 V HA 0.709 4.827 4.120 -0.004 0.000 0.316 286 V C -0.396 175.709 176.094 0.018 0.000 1.077 286 V CA -1.461 60.823 62.300 -0.027 0.000 0.977 286 V CB 1.683 33.509 31.823 0.005 0.000 1.039 286 V HN 0.737 nan 8.190 nan 0.000 0.441 287 R N 3.126 123.664 120.500 0.063 0.000 2.255 287 R HA 0.650 4.987 4.340 -0.004 0.000 0.326 287 R C -0.888 175.436 176.300 0.039 0.000 0.986 287 R CA -0.638 55.501 56.100 0.066 0.000 0.847 287 R CB 1.403 31.758 30.300 0.091 0.000 1.111 287 R HN 0.628 nan 8.270 nan 0.000 0.452 288 M N 1.854 121.471 119.600 0.029 0.000 2.364 288 M HA 0.178 4.655 4.480 -0.004 0.000 0.334 288 M C 0.459 176.771 176.300 0.020 0.000 1.107 288 M CA -0.708 54.605 55.300 0.022 0.000 0.988 288 M CB 1.674 34.283 32.600 0.016 0.000 1.673 288 M HN 0.462 nan 8.290 nan 0.000 0.441 289 D N 1.250 121.660 120.400 0.017 0.000 2.277 289 D HA -0.056 4.582 4.640 -0.004 0.000 0.208 289 D C 0.987 177.295 176.300 0.012 0.000 0.962 289 D CA 1.140 55.148 54.000 0.014 0.000 0.865 289 D CB 0.373 41.180 40.800 0.012 0.000 0.939 289 D HN 0.603 nan 8.370 nan 0.000 0.510 290 N N 0.271 118.978 118.700 0.012 0.000 2.182 290 N HA -0.018 4.719 4.740 -0.004 0.000 0.186 290 N C 1.409 176.924 175.510 0.008 0.000 1.036 290 N CA 0.163 53.219 53.050 0.010 0.000 0.850 290 N CB 0.067 38.560 38.487 0.011 0.000 1.010 290 N HN -0.096 nan 8.380 nan 0.000 0.432 291 R N 0.008 120.512 120.500 0.008 0.000 2.596 291 R HA -0.371 3.966 4.340 -0.004 0.000 0.204 291 R C 1.828 178.127 176.300 -0.002 0.000 0.897 291 R CA 2.646 58.747 56.100 0.003 0.000 1.038 291 R CB -1.527 28.776 30.300 0.005 0.000 0.574 291 R HN 0.625 nan 8.270 nan 0.000 0.452 292 E N 0.294 120.493 120.200 -0.001 0.000 2.160 292 E HA -0.101 4.246 4.350 -0.004 0.000 0.195 292 E C 1.703 178.303 176.600 -0.000 0.000 0.991 292 E CA 2.181 58.579 56.400 -0.003 0.000 0.810 292 E CB -0.406 29.294 29.700 -0.001 0.000 0.742 292 E HN 0.413 nan 8.360 nan 0.000 0.466 293 S N -0.224 115.478 115.700 0.003 0.000 2.357 293 S HA -0.073 4.395 4.470 -0.004 0.000 0.221 293 S C 1.974 176.578 174.600 0.007 0.000 1.031 293 S CA 1.023 59.226 58.200 0.005 0.000 0.982 293 S CB -0.343 62.861 63.200 0.007 0.000 0.853 293 S HN 0.226 nan 8.310 nan 0.000 0.458 294 V N 1.987 121.905 119.914 0.007 0.000 2.427 294 V HA -0.130 3.987 4.120 -0.004 0.000 0.248 294 V C 2.688 178.788 176.094 0.010 0.000 1.051 294 V CA 1.780 64.086 62.300 0.011 0.000 1.048 294 V CB -0.754 31.076 31.823 0.012 0.000 0.666 294 V HN 0.532 nan 8.190 nan 0.000 0.456 295 Q N -0.331 119.471 119.800 0.002 0.000 2.096 295 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 295 Q C 2.411 178.412 176.000 0.001 0.000 0.982 295 Q CA 1.898 57.699 55.803 -0.003 0.000 0.850 295 Q CB -0.317 28.410 28.738 -0.018 0.000 0.901 295 Q HN 0.691 nan 8.270 nan 0.000 0.422 296 A N 0.195 123.016 122.820 0.002 0.000 1.897 296 A HA -0.152 4.165 4.320 -0.004 0.000 0.215 296 A C 2.171 179.761 177.584 0.010 0.000 1.181 296 A CA 1.532 53.571 52.037 0.004 0.000 0.620 296 A CB -0.686 18.316 19.000 0.003 0.000 0.821 296 A HN 0.326 nan 8.150 nan 0.000 0.443 297 S N -0.677 115.030 115.700 0.011 0.000 2.359 297 S HA -0.161 4.306 4.470 -0.004 0.000 0.224 297 S C 1.858 176.470 174.600 0.020 0.000 1.035 297 S CA 1.817 60.026 58.200 0.015 0.000 1.018 297 S CB -0.386 62.823 63.200 0.015 0.000 0.876 297 S HN 0.315 nan 8.310 nan 0.000 0.448 298 L N 1.652 122.890 121.223 0.024 0.000 2.131 298 L HA 0.172 4.509 4.340 -0.004 0.000 0.206 298 L C 2.486 179.377 176.870 0.036 0.000 1.087 298 L CA 1.516 56.377 54.840 0.034 0.000 0.767 298 L CB -0.600 41.484 42.059 0.043 0.000 0.917 298 L HN 0.256 nan 8.230 nan 0.000 0.441 299 K N -0.204 120.213 120.400 0.027 0.000 2.097 299 K HA -0.121 4.196 4.320 -0.004 0.000 0.206 299 K C 1.676 178.290 176.600 0.023 0.000 1.049 299 K CA 1.352 57.654 56.287 0.024 0.000 0.933 299 K CB 0.002 32.509 32.500 0.012 0.000 0.717 299 K HN 0.312 nan 8.250 nan 0.000 0.442 300 A N -0.279 122.552 122.820 0.020 0.000 2.251 300 A HA 0.364 4.682 4.320 -0.004 0.000 0.209 300 A C 1.233 178.827 177.584 0.017 0.000 1.187 300 A CA 1.181 53.228 52.037 0.017 0.000 0.823 300 A CB -0.184 18.825 19.000 0.015 0.000 0.846 300 A HN 0.448 nan 8.150 nan 0.000 0.486 301 A N -1.891 120.940 122.820 0.019 0.000 1.693 301 A HA -0.035 4.283 4.320 -0.004 0.000 0.227 301 A C 2.431 180.034 177.584 0.032 0.000 0.457 301 A CA 2.273 54.325 52.037 0.025 0.000 1.106 301 A CB -1.961 17.054 19.000 0.026 0.000 1.453 301 A HN 2.427 nan 8.150 nan 0.000 0.714 302 G N -2.884 105.937 108.800 0.035 0.000 2.141 302 G HA2 0.115 4.073 3.960 -0.004 0.000 0.231 302 G HA3 0.115 4.073 3.960 -0.004 0.000 0.231 302 G C 0.303 175.239 174.900 0.061 0.000 0.984 302 G CA 0.692 45.818 45.100 0.042 0.000 0.660 302 G HN 1.932 nan 8.290 nan 0.000 0.525 303 V N 2.763 122.717 119.914 0.066 0.000 2.334 303 V HA 0.517 4.635 4.120 -0.004 0.000 0.281 303 V C -1.599 174.559 176.094 0.105 0.000 1.016 303 V CA -1.602 60.755 62.300 0.096 0.000 0.832 303 V CB 1.801 33.680 31.823 0.094 0.000 0.999 303 V HN 0.218 nan 8.190 nan 0.000 0.439 304 P HA 0.416 nan 4.420 nan 0.000 0.278 304 P C -0.380 177.036 177.300 0.195 0.000 1.238 304 P CA 0.044 63.221 63.100 0.129 0.000 0.794 304 P CB 1.406 33.202 31.700 0.159 0.000 0.955 305 T N -1.487 113.066 114.554 -0.002 0.000 2.865 305 T HA 0.842 5.190 4.350 -0.004 0.000 0.294 305 T C -0.971 173.483 174.700 -0.410 0.000 1.119 305 T CA -0.925 61.152 62.100 -0.038 0.000 1.007 305 T CB 1.649 70.523 68.868 0.010 0.000 1.225 305 T HN 0.538 nan 8.240 nan 0.000 0.515 306 A N 0.379 122.947 122.820 -0.420 0.000 2.515 306 A HA 0.771 5.089 4.320 -0.004 0.000 0.296 306 A C -1.180 176.130 177.584 -0.456 0.000 1.094 306 A CA -0.868 50.827 52.037 -0.571 0.000 0.718 306 A CB 1.881 20.362 19.000 -0.865 0.000 1.307 306 A HN 1.001 nan 8.150 nan 0.000 0.408 307 V N 2.228 121.831 119.914 -0.517 0.000 2.304 307 V HA 0.352 4.469 4.120 -0.004 0.000 0.278 307 V C -0.978 174.816 176.094 -0.500 0.000 1.018 307 V CA -0.223 61.858 62.300 -0.365 0.000 0.814 307 V CB 0.276 32.002 31.823 -0.162 0.000 1.021 307 V HN 0.860 nan 8.190 nan 0.000 0.440 308 H N 4.712 123.595 119.070 -0.312 0.000 2.725 308 H HA 0.641 5.195 4.556 -0.004 0.000 0.283 308 H C -1.348 173.574 175.328 -0.677 0.000 1.110 308 H CA -0.335 55.172 56.048 -0.902 0.000 1.289 308 H CB 0.655 29.815 29.762 -1.003 0.000 1.400 308 H HN 0.622 nan 8.280 nan 0.000 0.493 309 Y N 1.814 122.154 120.300 0.066 0.000 2.504 309 Y HA 0.211 4.759 4.550 -0.004 0.000 0.344 309 Y C -1.920 174.044 175.900 0.107 0.000 1.023 309 Y CA -2.645 55.465 58.100 0.018 0.000 1.020 309 Y CB 1.974 40.354 38.460 -0.134 0.000 1.282 309 Y HN 0.392 nan 8.280 nan 0.000 0.454 310 P HA 0.054 nan 4.420 nan 0.000 0.229 310 P C -0.166 177.217 177.300 0.137 0.000 1.160 310 P CA 1.266 64.450 63.100 0.140 0.000 0.777 310 P CB 1.243 32.986 31.700 0.071 0.000 0.814 311 I N 1.933 122.581 120.570 0.129 0.000 2.468 311 I HA 0.326 4.493 4.170 -0.004 0.000 0.285 311 I C -2.456 173.688 176.117 0.045 0.000 1.039 311 I CA -2.861 58.484 61.300 0.075 0.000 1.074 311 I CB 2.718 40.734 38.000 0.027 0.000 1.228 311 I HN -0.229 nan 8.210 nan 0.000 0.436 312 P HA 0.168 nan 4.420 nan 0.000 0.276 312 P C 0.561 177.758 177.300 -0.171 0.000 1.261 312 P CA -0.519 62.567 63.100 -0.023 0.000 0.800 312 P CB 1.326 33.071 31.700 0.075 0.000 1.066 313 L N 1.165 122.198 121.223 -0.317 0.000 2.131 313 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 313 L C 2.253 178.846 176.870 -0.462 0.000 1.092 313 L CA 1.742 56.340 54.840 -0.403 0.000 0.759 313 L CB -1.776 39.994 42.059 -0.482 0.000 0.903 313 L HN 0.515 nan 8.230 nan 0.000 0.435 314 N N -0.110 118.216 118.700 -0.623 0.000 2.443 314 N HA -0.216 4.522 4.740 -0.004 0.000 0.184 314 N C 1.219 176.664 175.510 -0.107 0.000 1.037 314 N CA 1.075 53.917 53.050 -0.347 0.000 0.896 314 N CB -0.192 38.142 38.487 -0.256 0.000 0.959 314 N HN 0.419 nan 8.380 nan 0.000 0.442 315 K N -0.342 119.994 120.400 -0.108 0.000 2.374 315 K HA 0.165 4.482 4.320 -0.004 0.000 0.202 315 K C -0.064 176.510 176.600 -0.043 0.000 1.040 315 K CA -0.228 56.030 56.287 -0.048 0.000 1.085 315 K CB 0.660 33.143 32.500 -0.029 0.000 0.873 315 K HN 0.130 nan 8.250 nan 0.000 0.539 316 Q N 1.287 121.048 119.800 -0.066 0.000 2.295 316 Q HA 0.088 4.426 4.340 -0.004 0.000 0.259 316 Q C -2.059 173.924 176.000 -0.029 0.000 0.976 316 Q CA -1.571 54.199 55.803 -0.055 0.000 0.923 316 Q CB 1.044 29.729 28.738 -0.089 0.000 1.185 316 Q HN -0.063 nan 8.270 nan 0.000 0.410 317 P HA -0.241 nan 4.420 nan 0.000 0.217 317 P C 1.002 178.297 177.300 -0.010 0.000 1.151 317 P CA 1.925 65.018 63.100 -0.011 0.000 0.849 317 P CB 0.244 31.937 31.700 -0.012 0.000 0.787 318 A N -0.500 122.308 122.820 -0.021 0.000 1.873 318 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 318 A C 1.758 179.339 177.584 -0.006 0.000 1.193 318 A CA 2.802 54.825 52.037 -0.022 0.000 0.629 318 A CB -1.492 17.482 19.000 -0.043 0.000 0.826 318 A HN 0.230 nan 8.150 nan 0.000 0.447 319 V N -4.427 115.494 119.914 0.013 0.000 2.991 319 V HA 0.712 4.830 4.120 -0.004 0.000 0.355 319 V C 0.545 176.722 176.094 0.139 0.000 1.384 319 V CA -0.524 61.815 62.300 0.066 0.000 1.171 319 V CB -0.967 30.913 31.823 0.094 0.000 1.190 319 V HN 0.708 nan 8.190 nan 0.000 0.540 320 A N 0.584 123.451 122.820 0.078 0.000 2.483 320 A HA 0.449 4.766 4.320 -0.004 0.000 0.238 320 A C 0.051 177.714 177.584 0.132 0.000 1.070 320 A CA 0.583 52.669 52.037 0.082 0.000 0.770 320 A CB 0.229 19.248 19.000 0.032 0.000 1.008 320 A HN 0.532 nan 8.150 nan 0.000 0.497 321 D N 1.326 121.821 120.400 0.159 0.000 2.346 321 D HA 0.220 4.857 4.640 -0.004 0.000 0.255 321 D C 0.646 177.001 176.300 0.091 0.000 1.276 321 D CA -0.264 53.827 54.000 0.152 0.000 0.941 321 D CB 0.630 41.609 40.800 0.298 0.000 1.199 321 D HN 0.644 nan 8.370 nan 0.000 0.537 322 E N 1.464 121.695 120.200 0.053 0.000 2.265 322 E HA -0.166 4.181 4.350 -0.004 0.000 0.196 322 E C 1.452 178.072 176.600 0.033 0.000 0.996 322 E CA 0.648 57.069 56.400 0.034 0.000 0.832 322 E CB 0.500 30.213 29.700 0.022 0.000 0.756 322 E HN 0.323 nan 8.360 nan 0.000 0.491 323 K N 0.894 121.318 120.400 0.039 0.000 2.228 323 K HA 0.028 4.346 4.320 -0.004 0.000 0.202 323 K C 0.528 177.152 176.600 0.039 0.000 1.051 323 K CA 0.395 56.701 56.287 0.032 0.000 0.960 323 K CB 0.136 32.651 32.500 0.025 0.000 0.743 323 K HN -0.013 nan 8.250 nan 0.000 0.458 324 A N 1.957 124.816 122.820 0.065 0.000 2.511 324 A HA 0.101 4.419 4.320 -0.004 0.000 0.242 324 A C -0.640 176.972 177.584 0.046 0.000 1.069 324 A CA 0.123 52.205 52.037 0.075 0.000 0.763 324 A CB 0.291 19.377 19.000 0.143 0.000 1.001 324 A HN 0.123 nan 8.150 nan 0.000 0.498 325 K N 3.186 123.608 120.400 0.037 0.000 2.464 325 K HA 0.442 4.760 4.320 -0.004 0.000 0.252 325 K C -1.277 175.335 176.600 0.021 0.000 1.000 325 K CA 0.108 56.408 56.287 0.023 0.000 0.951 325 K CB 0.895 33.405 32.500 0.015 0.000 1.183 325 K HN 0.604 nan 8.250 nan 0.000 0.445 326 L N 4.381 125.614 121.223 0.016 0.000 2.488 326 L HA 0.264 4.601 4.340 -0.004 0.000 0.250 326 L C -1.563 175.308 176.870 0.001 0.000 1.280 326 L CA -1.423 53.424 54.840 0.013 0.000 0.929 326 L CB 1.520 43.590 42.059 0.018 0.000 1.200 326 L HN 0.155 nan 8.230 nan 0.000 0.495 327 P HA -0.090 nan 4.420 nan 0.000 0.219 327 P C 1.535 178.819 177.300 -0.027 0.000 1.150 327 P CA 0.844 63.937 63.100 -0.013 0.000 0.814 327 P CB 0.641 32.332 31.700 -0.014 0.000 0.787 328 V N 0.775 120.667 119.914 -0.036 0.000 2.283 328 V HA -0.100 4.018 4.120 -0.004 0.000 0.243 328 V C 2.932 178.967 176.094 -0.097 0.000 1.039 328 V CA 2.429 64.689 62.300 -0.065 0.000 1.016 328 V CB -1.970 29.811 31.823 -0.070 0.000 0.650 328 V HN 0.138 nan 8.190 nan 0.000 0.449 329 G N -0.169 108.590 108.800 -0.069 0.000 2.440 329 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.218 329 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.218 329 G C 1.210 176.101 174.900 -0.016 0.000 1.154 329 G CA 1.164 46.224 45.100 -0.066 0.000 0.767 329 G HN 0.493 nan 8.290 nan 0.000 0.552 330 D N 0.225 120.630 120.400 0.007 0.000 2.104 330 D HA -0.095 4.543 4.640 -0.004 0.000 0.194 330 D C 2.261 178.569 176.300 0.013 0.000 0.994 330 D CA 1.243 55.257 54.000 0.024 0.000 0.830 330 D CB -0.189 40.618 40.800 0.011 0.000 0.959 330 D HN 0.401 nan 8.370 nan 0.000 0.452 331 K N 0.367 120.757 120.400 -0.018 0.000 2.057 331 K HA -0.049 4.269 4.320 -0.004 0.000 0.206 331 K C 2.001 178.585 176.600 -0.026 0.000 1.050 331 K CA 1.246 57.523 56.287 -0.017 0.000 0.935 331 K CB -0.115 32.370 32.500 -0.025 0.000 0.715 331 K HN 0.042 nan 8.250 nan 0.000 0.439 332 A N 1.166 123.926 122.820 -0.100 0.000 1.908 332 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 332 A C 2.370 179.926 177.584 -0.047 0.000 1.181 332 A CA 2.035 53.973 52.037 -0.165 0.000 0.627 332 A CB -1.098 17.585 19.000 -0.528 0.000 0.818 332 A HN 0.494 nan 8.150 nan 0.000 0.445 333 A N -0.455 122.411 122.820 0.077 0.000 2.042 333 A HA -0.175 4.142 4.320 -0.004 0.000 0.222 333 A C 2.334 180.015 177.584 0.162 0.000 1.167 333 A CA 2.661 54.879 52.037 0.302 0.000 0.649 333 A CB -1.264 17.905 19.000 0.282 0.000 0.809 333 A HN 0.899 nan 8.150 nan 0.000 0.457 334 T N -4.169 110.436 114.554 0.086 0.000 3.067 334 T HA 0.095 4.443 4.350 -0.004 0.000 0.257 334 T C 1.589 176.316 174.700 0.046 0.000 1.105 334 T CA 1.066 63.200 62.100 0.057 0.000 1.104 334 T CB 0.040 68.930 68.868 0.036 0.000 0.925 334 T HN 0.614 nan 8.240 nan 0.000 0.498 335 Q N 0.874 120.703 119.800 0.049 0.000 2.422 335 Q HA 0.292 4.629 4.340 -0.004 0.000 0.255 335 Q C 0.696 176.720 176.000 0.039 0.000 0.864 335 Q CA -0.036 55.790 55.803 0.039 0.000 0.968 335 Q CB 0.831 29.592 28.738 0.038 0.000 1.130 335 Q HN 0.584 nan 8.270 nan 0.000 0.556 336 V N 0.129 120.073 119.914 0.051 0.000 2.763 336 V HA 0.273 4.390 4.120 -0.004 0.000 0.306 336 V C -0.191 175.893 176.094 -0.017 0.000 1.059 336 V CA -0.046 62.263 62.300 0.015 0.000 1.138 336 V CB 0.574 32.420 31.823 0.039 0.000 0.940 336 V HN 0.232 nan 8.190 nan 0.000 0.489 337 M N 3.837 123.403 119.600 -0.056 0.000 2.365 337 M HA 0.502 4.979 4.480 -0.004 0.000 0.287 337 M C -1.095 175.167 176.300 -0.064 0.000 1.154 337 M CA -0.139 55.123 55.300 -0.062 0.000 0.941 337 M CB 2.361 34.944 32.600 -0.029 0.000 1.704 337 M HN 0.838 nan 8.290 nan 0.000 0.479 338 S N 4.159 119.841 115.700 -0.030 0.000 2.451 338 S HA 0.656 5.123 4.470 -0.004 0.000 0.301 338 S C -0.712 174.047 174.600 0.264 0.000 1.116 338 S CA -0.796 57.453 58.200 0.081 0.000 1.093 338 S CB 1.268 64.570 63.200 0.171 0.000 1.017 338 S HN 0.511 nan 8.310 nan 0.000 0.482 339 L N 3.138 124.457 121.223 0.160 0.000 2.416 339 L HA 0.515 4.853 4.340 -0.004 0.000 0.262 339 L C -2.270 174.595 176.870 -0.009 0.000 1.093 339 L CA -2.518 52.384 54.840 0.104 0.000 0.801 339 L CB -0.674 41.258 42.059 -0.212 0.000 1.191 339 L HN 0.325 nan 8.230 nan 0.000 0.459 340 P HA 0.129 nan 4.420 nan 0.000 0.263 340 P C -0.747 176.471 177.300 -0.136 0.000 1.195 340 P CA 0.231 63.195 63.100 -0.227 0.000 0.762 340 P CB 0.385 32.131 31.700 0.076 0.000 0.799 341 M N 5.092 124.538 119.600 -0.255 0.000 2.206 341 M HA 0.404 4.882 4.480 -0.004 0.000 0.272 341 M C -1.553 174.752 176.300 0.008 0.000 1.012 341 M CA -0.285 54.955 55.300 -0.099 0.000 0.986 341 M CB 0.767 33.370 32.600 0.006 0.000 1.740 341 M HN 0.557 nan 8.290 nan 0.000 0.472 342 H N 2.786 121.825 119.070 -0.052 0.000 2.967 342 H HA 0.606 5.160 4.556 -0.004 0.000 0.318 342 H C -2.948 172.329 175.328 -0.085 0.000 1.375 342 H CA -1.413 54.629 56.048 -0.010 0.000 1.132 342 H CB 0.071 29.864 29.762 0.051 0.000 1.848 342 H HN 0.306 nan 8.280 nan 0.000 0.524 343 P HA -0.098 nan 4.420 nan 0.000 0.225 343 P C -0.109 176.838 177.300 -0.588 0.000 1.148 343 P CA 1.359 64.195 63.100 -0.439 0.000 0.779 343 P CB -0.006 31.289 31.700 -0.675 0.000 0.780 344 Y N -1.564 118.790 120.300 0.089 0.000 2.636 344 Y HA 0.295 4.843 4.550 -0.003 0.000 0.260 344 Y C 0.827 176.707 175.900 -0.034 0.000 1.177 344 Y CA -1.018 57.130 58.100 0.081 0.000 1.209 344 Y CB -0.060 38.508 38.460 0.180 0.000 1.166 344 Y HN -0.183 nan 8.280 nan 0.000 0.531 345 L N 3.377 124.400 121.223 -0.333 0.000 2.433 345 L HA 0.144 4.481 4.340 -0.004 0.000 0.275 345 L C 0.097 176.838 176.870 -0.215 0.000 1.128 345 L CA -0.551 54.056 54.840 -0.389 0.000 0.875 345 L CB -0.308 41.347 42.059 -0.673 0.000 1.171 345 L HN 0.257 nan 8.230 nan 0.000 0.463 346 D N 1.698 122.036 120.400 -0.103 0.000 2.383 346 D HA 0.142 4.780 4.640 -0.004 0.000 0.248 346 D C 0.948 177.168 176.300 -0.132 0.000 1.170 346 D CA -0.237 53.711 54.000 -0.087 0.000 0.977 346 D CB 0.486 41.270 40.800 -0.026 0.000 1.120 346 D HN 0.534 nan 8.370 nan 0.000 0.481 347 T N 0.200 114.686 114.554 -0.112 0.000 2.708 347 T HA -0.135 4.213 4.350 -0.004 0.000 0.266 347 T C 1.961 176.604 174.700 -0.095 0.000 1.037 347 T CA 1.826 63.854 62.100 -0.120 0.000 1.146 347 T CB -0.624 68.191 68.868 -0.089 0.000 0.865 347 T HN 0.596 nan 8.240 nan 0.000 0.435 348 A N 1.734 124.517 122.820 -0.062 0.000 1.884 348 A HA -0.195 4.123 4.320 -0.004 0.000 0.219 348 A C 2.609 180.168 177.584 -0.042 0.000 1.197 348 A CA 2.404 54.417 52.037 -0.041 0.000 0.637 348 A CB -1.084 17.902 19.000 -0.023 0.000 0.827 348 A HN 0.487 nan 8.150 nan 0.000 0.450 349 S N -0.289 115.381 115.700 -0.049 0.000 2.368 349 S HA -0.107 4.361 4.470 -0.004 0.000 0.225 349 S C 1.809 176.370 174.600 -0.065 0.000 1.030 349 S CA 1.470 59.646 58.200 -0.039 0.000 0.999 349 S CB -0.521 62.662 63.200 -0.029 0.000 0.844 349 S HN 0.520 nan 8.310 nan 0.000 0.459 350 I N 2.202 122.682 120.570 -0.150 0.000 2.226 350 I HA -0.236 3.931 4.170 -0.004 0.000 0.245 350 I C 2.949 179.015 176.117 -0.086 0.000 1.100 350 I CA 1.658 62.827 61.300 -0.218 0.000 1.374 350 I CB -0.535 37.218 38.000 -0.411 0.000 1.057 350 I HN 0.349 nan 8.210 nan 0.000 0.413 351 K N 0.986 121.345 120.400 -0.070 0.000 2.057 351 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 351 K C 1.799 178.398 176.600 -0.002 0.000 1.049 351 K CA 1.854 58.123 56.287 -0.029 0.000 0.931 351 K CB -1.291 31.190 32.500 -0.030 0.000 0.714 351 K HN 0.362 nan 8.250 nan 0.000 0.440 352 I N 0.162 120.732 120.570 -0.000 0.000 2.179 352 I HA -0.178 3.990 4.170 -0.004 0.000 0.242 352 I C 2.427 178.566 176.117 0.037 0.000 1.088 352 I CA 1.396 62.706 61.300 0.017 0.000 1.357 352 I CB -0.169 37.842 38.000 0.017 0.000 1.051 352 I HN 0.208 nan 8.210 nan 0.000 0.409 353 I N -0.034 120.569 120.570 0.054 0.000 2.756 353 I HA -0.238 3.929 4.170 -0.004 0.000 0.262 353 I C 1.237 177.409 176.117 0.092 0.000 1.225 353 I CA 0.580 61.934 61.300 0.091 0.000 1.472 353 I CB -0.301 37.795 38.000 0.160 0.000 1.094 353 I HN 0.309 nan 8.210 nan 0.000 0.454 354 C N 1.621 120.971 119.300 0.082 0.000 2.293 354 C HA 0.417 4.874 4.460 -0.004 0.000 0.380 354 C C 1.825 176.843 174.990 0.047 0.000 1.343 354 C CA -0.376 58.685 59.018 0.073 0.000 1.754 354 C CB -1.800 25.985 27.740 0.074 0.000 2.265 354 C HN 0.460 nan 8.230 nan 0.000 0.579 355 A N -0.047 122.799 122.820 0.043 0.000 2.462 355 A HA 0.524 4.842 4.320 -0.004 0.000 0.261 355 A C 1.859 179.462 177.584 0.032 0.000 1.323 355 A CA 0.649 52.705 52.037 0.033 0.000 0.913 355 A CB -0.139 18.879 19.000 0.029 0.000 1.028 355 A HN 0.594 nan 8.150 nan 0.000 0.511 356 A N -0.219 122.623 122.820 0.036 0.000 2.206 356 A HA 0.199 4.516 4.320 -0.004 0.000 0.211 356 A C 1.869 179.469 177.584 0.028 0.000 1.158 356 A CA 1.177 53.233 52.037 0.032 0.000 0.761 356 A CB -0.492 18.528 19.000 0.033 0.000 0.801 356 A HN 1.020 nan 8.150 nan 0.000 0.473 357 L N -1.163 120.077 121.223 0.028 0.000 2.127 357 L HA 0.162 4.500 4.340 -0.004 0.000 0.203 357 L C 1.293 178.175 176.870 0.020 0.000 1.080 357 L CA 1.484 56.339 54.840 0.024 0.000 0.768 357 L CB -1.127 40.947 42.059 0.025 0.000 0.924 357 L HN 0.206 nan 8.230 nan 0.000 0.444 358 T N 0.000 114.566 114.554 0.020 0.000 3.816 358 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 358 T CA 0.000 62.110 62.100 0.017 0.000 1.349 358 T CB 0.000 68.878 68.868 0.016 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658