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 3om9_1_C DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.003 0.000 0.800 14 P CB 0.000 31.702 31.700 0.003 0.000 0.726 15 A N 2.614 125.436 122.820 0.003 0.000 2.454 15 A HA 0.403 4.723 4.320 -0.000 0.000 0.260 15 A C 0.294 177.879 177.584 0.003 0.000 1.106 15 A CA -0.392 51.647 52.037 0.003 0.000 0.780 15 A CB 0.231 19.232 19.000 0.003 0.000 1.044 15 A HN 0.618 nan 8.150 nan 0.000 0.498 16 L N 4.084 125.309 121.223 0.003 0.000 2.410 16 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 16 L C 0.786 177.658 176.870 0.002 0.000 1.144 16 L CA 0.699 55.541 54.840 0.003 0.000 0.863 16 L CB 1.010 43.072 42.059 0.004 0.000 1.140 16 L HN 0.483 nan 8.230 nan 0.000 0.463 17 V N 2.725 122.639 119.914 0.000 0.000 2.908 17 V HA 0.175 4.295 4.120 -0.000 0.000 0.240 17 V C 0.452 176.544 176.094 -0.003 0.000 1.117 17 V CA 0.378 62.677 62.300 -0.002 0.000 1.133 17 V CB -0.082 31.739 31.823 -0.003 0.000 0.857 17 V HN 0.706 nan 8.190 nan 0.000 0.478 18 Q N 1.685 121.482 119.800 -0.004 0.000 2.466 18 Q HA 0.377 4.717 4.340 -0.000 0.000 0.242 18 Q C -0.339 175.660 176.000 -0.003 0.000 1.046 18 Q CA -0.043 55.757 55.803 -0.006 0.000 0.841 18 Q CB 1.591 30.325 28.738 -0.008 0.000 1.193 18 Q HN 0.417 nan 8.270 nan 0.000 0.508 19 R N 2.250 122.749 120.500 -0.002 0.000 2.357 19 R HA 0.295 4.635 4.340 -0.000 0.000 0.296 19 R C -0.267 176.034 176.300 0.001 0.000 1.052 19 R CA -0.434 55.668 56.100 0.002 0.000 0.988 19 R CB 0.870 31.174 30.300 0.006 0.000 1.025 19 R HN 0.440 nan 8.270 nan 0.000 0.469 20 R N 2.631 123.134 120.500 0.005 0.000 2.734 20 R HA 0.051 4.391 4.340 -0.000 0.000 0.266 20 R C 0.029 176.335 176.300 0.011 0.000 1.044 20 R CA -0.184 55.920 56.100 0.005 0.000 1.128 20 R CB 0.392 30.697 30.300 0.009 0.000 1.010 20 R HN 0.387 nan 8.270 nan 0.000 0.461 21 K N 2.264 122.670 120.400 0.011 0.000 2.319 21 K HA 0.062 4.382 4.320 -0.000 0.000 0.265 21 K C -0.016 176.607 176.600 0.038 0.000 1.000 21 K CA 0.070 56.371 56.287 0.025 0.000 0.943 21 K CB 0.554 33.068 32.500 0.023 0.000 0.950 21 K HN 0.461 nan 8.250 nan 0.000 0.485 22 K N 1.093 121.525 120.400 0.054 0.000 2.376 22 K HA 0.342 4.662 4.320 -0.000 0.000 0.257 22 K C -1.369 175.275 176.600 0.072 0.000 0.939 22 K CA -0.635 55.684 56.287 0.053 0.000 0.809 22 K CB 1.332 33.858 32.500 0.043 0.000 1.121 22 K HN 0.216 nan 8.250 nan 0.000 0.425 23 V N 3.074 123.027 119.914 0.065 0.000 2.409 23 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 23 V C -0.393 175.733 176.094 0.053 0.000 1.020 23 V CA -0.946 61.399 62.300 0.074 0.000 0.848 23 V CB 1.285 33.157 31.823 0.081 0.000 0.990 23 V HN 0.909 nan 8.190 nan 0.000 0.430 24 A N 6.998 129.847 122.820 0.049 0.000 2.260 24 A HA 0.792 5.112 4.320 -0.000 0.000 0.308 24 A C -0.138 177.471 177.584 0.042 0.000 1.254 24 A CA -0.523 51.536 52.037 0.036 0.000 0.874 24 A CB 0.452 19.465 19.000 0.021 0.000 1.153 24 A HN 0.687 nan 8.150 nan 0.000 0.527 25 M N 4.534 124.163 119.600 0.048 0.000 2.206 25 M HA 0.262 4.742 4.480 -0.000 0.000 0.353 25 M C -0.602 175.753 176.300 0.092 0.000 1.242 25 M CA -0.374 54.958 55.300 0.055 0.000 1.179 25 M CB 0.074 32.698 32.600 0.040 0.000 1.374 25 M HN 0.387 nan 8.290 nan 0.000 0.427 26 I N 3.053 123.685 120.570 0.104 0.000 2.278 26 I HA 0.467 4.637 4.170 -0.000 0.000 0.296 26 I C 0.816 177.032 176.117 0.166 0.000 1.121 26 I CA 0.074 61.492 61.300 0.196 0.000 1.267 26 I CB -0.441 37.644 38.000 0.142 0.000 1.447 26 I HN 0.854 nan 8.210 nan 0.000 0.509 27 G N 3.883 112.773 108.800 0.149 0.000 3.305 27 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.649 27 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.649 27 G C -0.209 174.697 174.900 0.011 0.000 1.255 27 G CA -0.869 44.266 45.100 0.059 0.000 1.137 27 G HN 0.422 nan 8.290 nan 0.000 0.535 28 S N 1.185 116.862 115.700 -0.038 0.000 2.581 28 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 28 S C 1.406 175.960 174.600 -0.076 0.000 1.115 28 S CA 0.267 58.432 58.200 -0.058 0.000 1.093 28 S CB 0.652 63.799 63.200 -0.089 0.000 0.853 28 S HN 1.291 nan 8.310 nan 0.000 0.479 29 G N 1.539 110.294 108.800 -0.075 0.000 2.624 29 G HA2 0.274 4.234 3.960 -0.000 0.000 0.217 29 G HA3 0.274 4.234 3.960 -0.000 0.000 0.217 29 G C 1.156 175.960 174.900 -0.160 0.000 1.506 29 G CA -0.285 44.747 45.100 -0.112 0.000 1.072 29 G HN 0.153 nan 8.290 nan 0.000 0.568 30 M N -0.406 119.043 119.600 -0.250 0.000 2.082 30 M HA -0.060 4.420 4.480 -0.000 0.000 0.258 30 M C 2.631 178.792 176.300 -0.230 0.000 1.071 30 M CA 1.390 56.429 55.300 -0.434 0.000 1.103 30 M CB -1.466 30.661 32.600 -0.787 0.000 1.307 30 M HN 0.416 nan 8.290 nan 0.000 0.409 31 I N -0.449 120.062 120.570 -0.097 0.000 2.226 31 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 31 I C 2.624 178.752 176.117 0.018 0.000 1.100 31 I CA 1.338 62.647 61.300 0.016 0.000 1.374 31 I CB -1.106 36.920 38.000 0.043 0.000 1.057 31 I HN 0.364 nan 8.210 nan 0.000 0.413 32 G N 0.723 109.519 108.800 -0.007 0.000 2.446 32 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 32 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 32 G C 1.085 175.990 174.900 0.008 0.000 1.168 32 G CA 0.722 45.825 45.100 0.007 0.000 0.771 32 G HN 0.493 nan 8.290 nan 0.000 0.551 36 M N 1.529 121.211 119.600 0.136 0.000 2.254 36 M HA 0.134 4.614 4.480 -0.000 0.000 0.265 36 M C 2.550 178.922 176.300 0.120 0.000 1.066 36 M CA 1.906 57.278 55.300 0.120 0.000 1.123 36 M CB -0.411 32.241 32.600 0.086 0.000 1.388 36 M HN 0.395 nan 8.290 nan 0.000 0.425 37 G N -0.601 108.267 108.800 0.113 0.000 2.422 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 37 G C 1.318 176.320 174.900 0.170 0.000 1.146 37 G CA 0.501 45.664 45.100 0.105 0.000 0.769 37 G HN 0.334 nan 8.290 nan 0.000 0.547 38 Y N 1.354 121.679 120.300 0.042 0.000 2.097 38 Y HA -0.052 4.497 4.550 -0.000 0.000 0.282 38 Y C 2.653 178.584 175.900 0.052 0.000 1.152 38 Y CA 1.081 59.212 58.100 0.052 0.000 1.136 38 Y CB -0.530 37.978 38.460 0.081 0.000 0.975 38 Y HN 0.113 nan 8.280 nan 0.000 0.498 39 L N -1.519 119.772 121.223 0.112 0.000 2.042 39 L HA -0.331 4.009 4.340 -0.000 0.000 0.210 39 L C 2.625 179.490 176.870 -0.008 0.000 1.076 39 L CA 1.481 56.318 54.840 -0.005 0.000 0.749 39 L CB -1.010 41.081 42.059 0.052 0.000 0.893 39 L HN 0.300 nan 8.230 nan 0.000 0.432 40 C N -0.314 119.009 119.300 0.038 0.000 2.429 40 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 40 C C 3.145 178.144 174.990 0.014 0.000 1.262 40 C CA 0.713 59.750 59.018 0.031 0.000 1.733 40 C CB -1.018 26.751 27.740 0.049 0.000 2.010 40 C HN 0.620 nan 8.230 nan 0.000 0.483 41 A N 0.341 123.176 122.820 0.024 0.000 1.898 41 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 41 A C 2.098 179.662 177.584 -0.032 0.000 1.181 41 A CA 1.277 53.325 52.037 0.019 0.000 0.620 41 A CB -0.592 18.451 19.000 0.072 0.000 0.819 41 A HN 0.591 nan 8.150 nan 0.000 0.442 42 L N -1.188 119.968 121.223 -0.113 0.000 2.083 42 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 42 L C 2.486 179.301 176.870 -0.092 0.000 1.083 42 L CA 1.480 56.221 54.840 -0.165 0.000 0.752 42 L CB -0.307 41.557 42.059 -0.324 0.000 0.899 42 L HN 0.324 nan 8.230 nan 0.000 0.433 43 R N -0.514 119.947 120.500 -0.065 0.000 2.362 43 R HA 0.048 4.388 4.340 -0.000 0.000 0.227 43 R C 0.205 176.493 176.300 -0.021 0.000 0.905 43 R CA -0.054 56.023 56.100 -0.039 0.000 1.067 43 R CB 0.175 30.457 30.300 -0.030 0.000 1.078 43 R HN 0.155 nan 8.270 nan 0.000 0.516 44 E N 0.828 121.019 120.200 -0.015 0.000 2.360 44 E HA -0.224 4.126 4.350 -0.000 0.000 0.238 44 E C 0.476 177.077 176.600 0.000 0.000 1.186 44 E CA -0.070 56.328 56.400 -0.004 0.000 0.719 44 E CB -0.593 29.104 29.700 -0.005 0.000 1.236 44 E HN 0.267 nan 8.360 nan 0.000 0.386 45 L N -0.144 121.082 121.223 0.005 0.000 2.109 45 L HA 0.249 4.588 4.340 -0.000 0.000 0.207 45 L C 0.648 177.529 176.870 0.018 0.000 1.086 45 L CA 2.304 57.151 54.840 0.012 0.000 0.760 45 L CB 0.175 42.247 42.059 0.021 0.000 0.910 45 L HN 0.407 nan 8.230 nan 0.000 0.437 46 A N -2.233 120.601 122.820 0.024 0.000 2.544 46 A HA 0.452 4.772 4.320 -0.000 0.000 0.291 46 A C -1.214 176.387 177.584 0.028 0.000 1.055 46 A CA -0.755 51.298 52.037 0.028 0.000 0.651 46 A CB -0.081 18.944 19.000 0.042 0.000 1.296 46 A HN 0.036 nan 8.150 nan 0.000 0.431 50 V N 5.175 125.094 119.914 0.007 0.000 2.444 50 V HA 0.545 4.665 4.120 -0.000 0.000 0.294 50 V C -0.412 175.679 176.094 -0.006 0.000 1.022 50 V CA -0.484 61.811 62.300 -0.008 0.000 0.850 50 V CB 1.800 33.620 31.823 -0.004 0.000 0.992 50 V HN 0.659 nan 8.190 nan 0.000 0.426 51 L N 5.681 126.879 121.223 -0.042 0.000 2.272 51 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 51 L C -0.970 175.847 176.870 -0.088 0.000 1.032 51 L CA -0.536 54.272 54.840 -0.054 0.000 0.810 51 L CB 1.061 43.066 42.059 -0.090 0.000 1.205 51 L HN 0.651 nan 8.230 nan 0.000 0.422 52 Y N 3.732 123.936 120.300 -0.159 0.000 2.446 52 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 52 Y C -0.894 174.921 175.900 -0.141 0.000 0.984 52 Y CA -0.481 57.500 58.100 -0.199 0.000 1.058 52 Y CB 1.712 40.084 38.460 -0.146 0.000 1.220 52 Y HN 0.560 nan 8.280 nan 0.000 0.455 53 D N 3.025 122.811 120.400 -1.023 0.000 2.648 53 D HA 0.041 4.681 4.640 -0.000 0.000 0.244 53 D C -0.643 175.279 176.300 -0.630 0.000 1.244 53 D CA -0.372 53.253 54.000 -0.624 0.000 0.772 53 D CB 2.673 43.318 40.800 -0.259 0.000 1.379 53 D HN 0.566 nan 8.370 nan 0.000 0.428 54 V N 1.712 121.426 119.914 -0.334 0.000 2.719 54 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 54 V C 0.540 176.568 176.094 -0.109 0.000 1.065 54 V CA 1.041 63.225 62.300 -0.194 0.000 1.086 54 V CB 0.299 32.075 31.823 -0.079 0.000 0.700 54 V HN 0.383 nan 8.190 nan 0.000 0.467 55 V N 2.295 122.157 119.914 -0.085 0.000 2.572 55 V HA 0.104 4.224 4.120 -0.000 0.000 0.291 55 V C 0.456 176.548 176.094 -0.003 0.000 1.039 55 V CA 0.101 62.370 62.300 -0.050 0.000 1.055 55 V CB 0.859 32.655 31.823 -0.046 0.000 0.969 55 V HN 0.403 nan 8.190 nan 0.000 0.482 56 K N 3.283 123.630 120.400 -0.088 0.000 2.276 56 K HA 0.501 4.821 4.320 -0.000 0.000 0.283 56 K C 1.170 177.717 176.600 -0.089 0.000 1.044 56 K CA 0.726 56.889 56.287 -0.208 0.000 0.944 56 K CB 0.756 33.086 32.500 -0.284 0.000 1.012 56 K HN 0.922 nan 8.250 nan 0.000 0.472 57 G N 4.083 112.875 108.800 -0.014 0.000 3.206 57 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 57 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 57 G C 0.911 175.856 174.900 0.076 0.000 1.350 57 G CA 0.337 45.463 45.100 0.043 0.000 0.836 57 G HN 0.617 nan 8.290 nan 0.000 0.548 58 M N 2.010 121.632 119.600 0.037 0.000 2.089 58 M HA -0.079 4.401 4.480 -0.000 0.000 0.257 58 M C -0.273 176.021 176.300 -0.008 0.000 1.071 58 M CA 3.259 58.559 55.300 0.001 0.000 1.096 58 M CB -1.709 30.876 32.600 -0.026 0.000 1.330 58 M HN 0.335 nan 8.290 nan 0.000 0.403 59 P HA -0.130 nan 4.420 nan 0.000 0.218 59 P C 0.896 178.150 177.300 -0.077 0.000 1.148 59 P CA 1.467 64.513 63.100 -0.089 0.000 0.822 59 P CB -0.192 31.369 31.700 -0.233 0.000 0.784 60 E N -0.850 119.351 120.200 0.001 0.000 2.106 60 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 60 E C 2.273 178.859 176.600 -0.023 0.000 0.984 60 E CA 1.113 57.514 56.400 0.003 0.000 0.806 60 E CB -0.787 28.964 29.700 0.084 0.000 0.750 60 E HN 0.251 nan 8.360 nan 0.000 0.458 61 G N 1.752 110.542 108.800 -0.016 0.000 2.404 61 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.215 61 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.215 61 G C 1.457 176.320 174.900 -0.062 0.000 1.174 61 G CA 0.541 45.623 45.100 -0.031 0.000 0.780 61 G HN 0.089 nan 8.290 nan 0.000 0.537 62 K N 0.602 120.962 120.400 -0.067 0.000 2.097 62 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 62 K C 2.904 179.449 176.600 -0.091 0.000 1.049 62 K CA 0.875 57.114 56.287 -0.081 0.000 0.933 62 K CB -0.173 32.280 32.500 -0.079 0.000 0.717 62 K HN 0.271 nan 8.250 nan 0.000 0.442 63 A N 1.430 124.195 122.820 -0.091 0.000 1.902 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 63 A C 2.118 179.612 177.584 -0.150 0.000 1.181 63 A CA 1.173 53.153 52.037 -0.095 0.000 0.623 63 A CB -0.542 18.406 19.000 -0.086 0.000 0.818 63 A HN 0.141 nan 8.150 nan 0.000 0.443 64 L N -0.633 120.476 121.223 -0.189 0.000 1.994 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 64 L C 2.494 178.939 176.870 -0.709 0.000 1.071 64 L CA 1.706 56.319 54.840 -0.378 0.000 0.745 64 L CB -0.504 41.423 42.059 -0.221 0.000 0.892 64 L HN 0.391 nan 8.230 nan 0.000 0.431 65 D N 0.241 120.429 120.400 -0.354 0.000 2.116 65 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 65 D C 2.259 178.483 176.300 -0.127 0.000 0.998 65 D CA 1.518 55.404 54.000 -0.189 0.000 0.836 65 D CB -0.074 40.681 40.800 -0.076 0.000 0.951 65 D HN 0.208 nan 8.370 nan 0.000 0.449 66 L N 0.340 121.504 121.223 -0.098 0.000 2.093 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 66 L C 2.658 179.532 176.870 0.006 0.000 1.085 66 L CA 1.292 56.140 54.840 0.013 0.000 0.755 66 L CB -0.590 41.487 42.059 0.030 0.000 0.904 66 L HN 0.121 nan 8.230 nan 0.000 0.435 67 S N -1.330 114.313 115.700 -0.094 0.000 2.402 67 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 67 S C 1.725 176.364 174.600 0.064 0.000 1.021 67 S CA 1.024 59.200 58.200 -0.039 0.000 0.974 67 S CB -0.734 62.419 63.200 -0.078 0.000 0.800 67 S HN 0.544 nan 8.310 nan 0.000 0.484 68 H N 0.332 119.427 119.070 0.042 0.000 2.423 68 H HA 0.069 4.625 4.556 -0.000 0.000 0.297 68 H C 2.120 177.482 175.328 0.056 0.000 1.075 68 H CA 0.954 57.027 56.048 0.041 0.000 1.342 68 H CB -0.081 29.701 29.762 0.034 0.000 1.395 68 H HN 0.261 nan 8.280 nan 0.000 0.530 69 V N 1.065 121.093 119.914 0.190 0.000 2.407 69 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 69 V C 2.797 178.958 176.094 0.111 0.000 1.055 69 V CA 2.201 64.604 62.300 0.171 0.000 1.049 69 V CB -0.781 31.186 31.823 0.240 0.000 0.662 69 V HN 0.717 nan 8.190 nan 0.000 0.455 70 T N -2.278 112.330 114.554 0.091 0.000 2.720 70 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 70 T C 1.957 176.689 174.700 0.053 0.000 1.037 70 T CA 1.995 64.130 62.100 0.058 0.000 1.144 70 T CB -0.558 68.339 68.868 0.049 0.000 0.864 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 S N 1.204 116.945 115.700 0.069 0.000 2.355 71 S HA 0.000 4.470 4.470 -0.000 0.000 0.222 71 S C 1.924 176.550 174.600 0.043 0.000 1.031 71 S CA 1.049 59.279 58.200 0.052 0.000 0.993 71 S CB -0.649 62.584 63.200 0.054 0.000 0.859 71 S HN 0.421 nan 8.310 nan 0.000 0.453 72 V N 2.361 122.309 119.914 0.057 0.000 3.460 72 V HA -0.084 4.036 4.120 -0.000 0.000 0.274 72 V C -0.120 175.994 176.094 0.033 0.000 1.248 72 V CA 1.135 63.464 62.300 0.048 0.000 1.212 72 V CB -1.030 30.834 31.823 0.069 0.000 0.939 72 V HN 0.386 nan 8.190 nan 0.000 0.558 73 D N -0.676 119.732 120.400 0.014 0.000 3.404 73 D HA 0.149 4.789 4.640 -0.000 0.000 0.329 73 D C 0.434 176.738 176.300 0.007 0.000 1.421 73 D CA 0.193 54.200 54.000 0.010 0.000 0.742 73 D CB 0.996 41.799 40.800 0.006 0.000 1.290 73 D HN 0.554 nan 8.370 nan 0.000 0.600 74 T N -2.047 112.513 114.554 0.010 0.000 2.926 74 T HA 0.633 4.983 4.350 -0.000 0.000 0.289 74 T C -0.385 174.323 174.700 0.014 0.000 1.054 74 T CA -0.811 61.294 62.100 0.007 0.000 1.015 74 T CB 2.692 71.561 68.868 0.001 0.000 1.167 74 T HN -0.131 nan 8.240 nan 0.000 0.526 75 N N 0.590 119.297 118.700 0.012 0.000 2.609 75 N HA 0.510 5.250 4.740 -0.000 0.000 0.268 75 N C -1.138 174.381 175.510 0.014 0.000 1.106 75 N CA -0.528 52.531 53.050 0.015 0.000 0.823 75 N CB 1.126 39.621 38.487 0.013 0.000 1.263 75 N HN 0.908 nan 8.380 nan 0.000 0.533 76 V N -0.031 119.893 119.914 0.017 0.000 3.078 76 V HA 0.743 4.862 4.120 -0.000 0.000 0.311 76 V C -0.204 175.900 176.094 0.017 0.000 1.138 76 V CA -0.948 61.362 62.300 0.016 0.000 1.007 76 V CB 1.565 33.398 31.823 0.018 0.000 1.045 76 V HN 0.415 nan 8.190 nan 0.000 0.432 77 S N 1.603 117.311 115.700 0.014 0.000 2.457 77 S HA 0.730 5.200 4.470 -0.000 0.000 0.289 77 S C -0.633 173.970 174.600 0.006 0.000 1.163 77 S CA -0.412 57.794 58.200 0.010 0.000 1.078 77 S CB 0.880 64.085 63.200 0.008 0.000 0.987 77 S HN 1.032 nan 8.310 nan 0.000 0.482 78 V N 6.867 126.779 119.914 -0.002 0.000 2.378 78 V HA 0.605 4.725 4.120 -0.000 0.000 0.288 78 V C -0.045 176.032 176.094 -0.029 0.000 1.016 78 V CA -0.698 61.594 62.300 -0.012 0.000 0.840 78 V CB 1.167 32.982 31.823 -0.012 0.000 0.994 78 V HN 0.878 nan 8.190 nan 0.000 0.431 79 R N 2.585 123.064 120.500 -0.034 0.000 2.725 79 R HA 0.846 5.186 4.340 -0.000 0.000 0.277 79 R C -0.660 175.591 176.300 -0.082 0.000 0.987 79 R CA -0.615 55.456 56.100 -0.049 0.000 0.901 79 R CB 2.430 32.709 30.300 -0.035 0.000 1.207 79 R HN 0.782 nan 8.270 nan 0.000 0.463 80 A N 1.812 124.560 122.820 -0.120 0.000 2.306 80 A HA 0.573 4.892 4.320 -0.000 0.000 0.314 80 A C -0.510 176.911 177.584 -0.273 0.000 1.164 80 A CA -0.403 51.491 52.037 -0.238 0.000 0.822 80 A CB 0.775 19.599 19.000 -0.293 0.000 1.130 80 A HN 0.604 nan 8.150 nan 0.000 0.496 84 S N -1.055 114.758 115.700 0.189 0.000 2.549 84 S HA 0.373 4.843 4.470 -0.000 0.000 0.297 84 S C -0.126 174.426 174.600 -0.079 0.000 1.115 84 S CA -0.555 57.691 58.200 0.075 0.000 1.059 84 S CB 0.878 64.088 63.200 0.016 0.000 1.046 84 S HN 0.179 nan 8.310 nan 0.000 0.506 85 Y N 1.982 122.184 120.300 -0.164 0.000 2.618 85 Y HA 0.118 4.668 4.550 -0.000 0.000 0.351 85 Y C 2.203 177.762 175.900 -0.570 0.000 1.221 85 Y CA 0.053 57.912 58.100 -0.402 0.000 1.248 85 Y CB -1.760 36.597 38.460 -0.172 0.000 1.119 85 Y HN 1.006 nan 8.280 nan 0.000 0.483 86 A N 0.233 122.901 122.820 -0.252 0.000 1.968 86 A HA -0.453 3.867 4.320 -0.000 0.000 0.313 86 A C 2.435 179.956 177.584 -0.106 0.000 3.798 86 A CA 2.677 54.636 52.037 -0.130 0.000 0.884 86 A CB -1.648 17.311 19.000 -0.067 0.000 0.820 86 A HN 0.587 nan 8.150 nan 0.000 0.616 87 A N -1.505 121.241 122.820 -0.122 0.000 1.872 87 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 87 A C 2.169 179.708 177.584 -0.076 0.000 1.187 87 A CA 1.573 53.557 52.037 -0.089 0.000 0.614 87 A CB -0.450 18.470 19.000 -0.133 0.000 0.826 87 A HN 0.690 nan 8.150 nan 0.000 0.442 88 L N -0.416 120.748 121.223 -0.098 0.000 2.162 88 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 88 L C 0.667 177.547 176.870 0.017 0.000 1.086 88 L CA 0.324 55.151 54.840 -0.021 0.000 0.778 88 L CB -0.777 41.305 42.059 0.039 0.000 0.928 88 L HN 0.141 nan 8.230 nan 0.000 0.446 89 T N 0.972 115.519 114.554 -0.011 0.000 2.866 89 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 89 T C 1.131 175.849 174.700 0.031 0.000 1.005 89 T CA 0.965 63.085 62.100 0.034 0.000 1.162 89 T CB 0.569 69.440 68.868 0.005 0.000 0.968 89 T HN 0.616 nan 8.240 nan 0.000 0.530 90 G N 2.369 111.199 108.800 0.049 0.000 2.162 90 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.260 90 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.260 90 G C 0.271 175.202 174.900 0.052 0.000 0.976 90 G CA -0.118 45.009 45.100 0.046 0.000 0.655 90 G HN 1.228 nan 8.290 nan 0.000 0.533 91 A N 0.297 123.150 122.820 0.056 0.000 2.451 91 A HA 0.541 4.861 4.320 -0.000 0.000 0.266 91 A C 1.199 178.844 177.584 0.101 0.000 1.119 91 A CA 0.630 52.707 52.037 0.066 0.000 0.786 91 A CB 0.272 19.303 19.000 0.052 0.000 1.061 91 A HN 0.274 nan 8.150 nan 0.000 0.503 92 D N 0.703 121.179 120.400 0.128 0.000 2.183 92 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 92 D C 0.303 176.778 176.300 0.292 0.000 0.969 92 D CA 1.267 55.391 54.000 0.207 0.000 0.842 92 D CB 0.289 41.204 40.800 0.191 0.000 0.957 92 D HN 0.521 nan 8.370 nan 0.000 0.484 93 C N 0.562 119.989 119.300 0.212 0.000 2.782 93 C HA 0.496 4.956 4.460 -0.000 0.000 0.328 93 C C -1.158 173.884 174.990 0.088 0.000 1.145 93 C CA -0.583 58.545 59.018 0.184 0.000 1.358 93 C CB 1.158 29.066 27.740 0.281 0.000 1.841 93 C HN -0.104 nan 8.230 nan 0.000 0.477 94 V N 7.014 126.938 119.914 0.018 0.000 2.378 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 94 V C -0.190 175.882 176.094 -0.036 0.000 1.016 94 V CA -0.213 62.084 62.300 -0.006 0.000 0.840 94 V CB 1.419 33.226 31.823 -0.027 0.000 0.994 94 V HN 0.734 nan 8.190 nan 0.000 0.431 95 I N 5.385 125.953 120.570 -0.003 0.000 2.339 95 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 95 I C -0.497 175.621 176.117 0.002 0.000 0.994 95 I CA -0.793 60.501 61.300 -0.010 0.000 1.191 95 I CB 1.831 39.843 38.000 0.020 0.000 1.343 95 I HN 0.251 nan 8.210 nan 0.000 0.458 96 V N 5.154 125.058 119.914 -0.017 0.000 2.347 96 V HA 0.268 4.387 4.120 -0.000 0.000 0.280 96 V C 0.872 176.975 176.094 0.014 0.000 1.021 96 V CA -0.226 62.078 62.300 0.006 0.000 0.847 96 V CB 1.167 32.982 31.823 -0.013 0.000 0.990 96 V HN 0.933 nan 8.190 nan 0.000 0.444 97 T N 0.723 115.298 114.554 0.035 0.000 3.058 97 T HA 0.381 4.731 4.350 -0.000 0.000 0.278 97 T C 0.711 175.438 174.700 0.044 0.000 0.974 97 T CA 0.438 62.559 62.100 0.034 0.000 0.893 97 T CB 0.437 69.322 68.868 0.028 0.000 1.138 97 T HN 0.784 nan 8.240 nan 0.000 0.529 98 A N 0.790 123.648 122.820 0.063 0.000 2.540 98 A HA 0.627 4.947 4.320 -0.000 0.000 0.239 98 A C 1.074 178.699 177.584 0.067 0.000 1.061 98 A CA 0.623 52.705 52.037 0.075 0.000 0.758 98 A CB -0.851 18.225 19.000 0.126 0.000 0.991 98 A HN 1.623 nan 8.150 nan 0.000 0.502 99 G N 0.292 109.128 108.800 0.060 0.000 2.361 99 G HA2 0.299 4.259 3.960 -0.000 0.000 0.331 99 G HA3 0.299 4.259 3.960 -0.000 0.000 0.331 99 G C -0.861 174.067 174.900 0.046 0.000 1.324 99 G CA -0.690 44.450 45.100 0.067 0.000 0.984 99 G HN 0.928 nan 8.290 nan 0.000 0.586 100 L N 0.243 121.494 121.223 0.045 0.000 2.421 100 L HA 0.541 4.880 4.340 -0.000 0.000 0.263 100 L C 1.994 178.883 176.870 0.031 0.000 1.122 100 L CA -0.019 54.818 54.840 -0.004 0.000 0.804 100 L CB 1.474 43.469 42.059 -0.107 0.000 1.150 100 L HN 0.969 nan 8.230 nan 0.000 0.457 101 T N -2.610 111.968 114.554 0.039 0.000 3.023 101 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 101 T C 0.605 175.458 174.700 0.255 0.000 1.050 101 T CA 0.049 62.232 62.100 0.138 0.000 1.088 101 T CB 0.403 69.321 68.868 0.083 0.000 0.946 101 T HN 0.526 nan 8.240 nan 0.000 0.480 102 K N 0.604 121.068 120.400 0.106 0.000 2.175 102 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 102 K C -2.804 173.738 176.600 -0.097 0.000 1.026 102 K CA -2.270 54.101 56.287 0.140 0.000 0.866 102 K CB -0.063 32.515 32.500 0.131 0.000 1.474 102 K HN -0.151 nan 8.250 nan 0.000 0.442 106 E N 0.726 120.992 120.200 0.109 0.000 2.569 106 E HA 0.240 4.590 4.350 -0.000 0.000 0.205 106 E C -0.655 176.018 176.600 0.121 0.000 1.006 106 E CA -0.657 55.797 56.400 0.090 0.000 0.985 106 E CB 0.226 29.959 29.700 0.054 0.000 1.060 106 E HN 0.575 nan 8.360 nan 0.000 0.460 107 W N 2.326 123.621 121.300 -0.008 0.000 2.397 107 W HA 0.092 4.752 4.660 -0.000 0.000 0.327 107 W C -0.124 176.388 176.519 -0.011 0.000 1.421 107 W CA 0.412 57.750 57.345 -0.011 0.000 1.288 107 W CB 0.669 30.123 29.460 -0.009 0.000 1.312 107 W HN -0.183 nan 8.180 nan 0.000 0.559 108 S N 6.028 121.322 115.700 -0.677 0.000 2.619 108 S HA 0.369 4.839 4.470 -0.000 0.000 0.280 108 S C 0.791 174.903 174.600 -0.814 0.000 1.150 108 S CA -0.841 56.952 58.200 -0.678 0.000 0.978 108 S CB 0.902 63.922 63.200 -0.301 0.000 1.041 108 S HN 0.696 nan 8.310 nan 0.000 0.485 109 R N 2.939 122.911 120.500 -0.879 0.000 2.127 109 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 109 R C 1.258 177.397 176.300 -0.268 0.000 1.134 109 R CA 1.594 57.366 56.100 -0.548 0.000 0.975 109 R CB -0.346 29.720 30.300 -0.390 0.000 0.865 109 R HN 0.554 nan 8.270 nan 0.000 0.447 110 N N 0.870 119.430 118.700 -0.233 0.000 2.223 110 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 110 N C 0.984 176.450 175.510 -0.074 0.000 1.016 110 N CA 1.213 54.188 53.050 -0.125 0.000 0.863 110 N CB -0.283 38.136 38.487 -0.113 0.000 0.983 110 N HN 0.188 nan 8.380 nan 0.000 0.429 111 D N 0.255 120.601 120.400 -0.091 0.000 2.310 111 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 111 D C 1.660 178.043 176.300 0.138 0.000 0.965 111 D CA 0.335 54.341 54.000 0.010 0.000 0.879 111 D CB -0.030 40.763 40.800 -0.011 0.000 0.921 111 D HN 0.328 nan 8.370 nan 0.000 0.510 112 L N 0.256 121.524 121.223 0.074 0.000 2.478 112 L HA -0.055 4.285 4.340 -0.000 0.000 0.223 112 L C 2.185 179.190 176.870 0.224 0.000 1.140 112 L CA -0.163 54.793 54.840 0.193 0.000 0.842 112 L CB -0.223 41.875 42.059 0.064 0.000 0.953 112 L HN 0.026 nan 8.230 nan 0.000 0.452 113 L N 1.890 123.175 121.223 0.103 0.000 1.976 113 L HA -0.189 4.151 4.340 -0.000 0.000 0.223 113 L C -0.248 176.630 176.870 0.015 0.000 1.081 113 L CA 2.437 57.302 54.840 0.043 0.000 0.784 113 L CB -1.442 40.616 42.059 -0.001 0.000 0.896 113 L HN 0.144 nan 8.230 nan 0.000 0.438 114 P HA -0.177 nan 4.420 nan 0.000 0.222 114 P C 1.503 178.640 177.300 -0.270 0.000 1.147 114 P CA 1.642 64.607 63.100 -0.224 0.000 0.790 114 P CB -0.201 31.272 31.700 -0.378 0.000 0.780 115 F N 0.388 120.337 119.950 -0.002 0.000 2.335 115 F HA 0.069 4.596 4.527 -0.000 0.000 0.296 115 F C 2.015 177.822 175.800 0.012 0.000 1.091 115 F CA 0.770 58.774 58.000 0.007 0.000 1.399 115 F CB -0.664 38.343 39.000 0.011 0.000 1.067 115 F HN -0.085 nan 8.300 nan 0.000 0.520 116 N N -1.364 117.446 118.700 0.183 0.000 2.250 116 N HA 0.009 4.749 4.740 -0.000 0.000 0.190 116 N C 1.797 177.342 175.510 0.059 0.000 1.116 116 N CA 0.475 53.593 53.050 0.113 0.000 0.881 116 N CB 0.022 38.569 38.487 0.101 0.000 1.006 116 N HN 0.032 nan 8.380 nan 0.000 0.491 117 S N 1.932 117.653 115.700 0.035 0.000 2.359 117 S HA -0.149 4.320 4.470 -0.000 0.000 0.224 117 S C 1.691 176.294 174.600 0.005 0.000 1.035 117 S CA 1.396 59.600 58.200 0.007 0.000 1.018 117 S CB 0.056 63.248 63.200 -0.012 0.000 0.876 117 S HN 0.409 nan 8.310 nan 0.000 0.448 118 K N 0.579 120.984 120.400 0.010 0.000 2.103 118 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 118 K C 1.934 178.553 176.600 0.033 0.000 1.052 118 K CA 1.032 57.327 56.287 0.013 0.000 0.945 118 K CB -0.360 32.146 32.500 0.011 0.000 0.722 118 K HN 0.320 nan 8.250 nan 0.000 0.443 119 I N 2.122 122.725 120.570 0.055 0.000 2.179 119 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 119 I C 2.444 178.599 176.117 0.063 0.000 1.088 119 I CA 1.191 62.541 61.300 0.084 0.000 1.357 119 I CB -0.917 37.143 38.000 0.100 0.000 1.051 119 I HN 0.114 nan 8.210 nan 0.000 0.409 120 I N 0.553 121.144 120.570 0.034 0.000 2.226 120 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 120 I C 2.709 178.809 176.117 -0.028 0.000 1.100 120 I CA 1.252 62.553 61.300 0.001 0.000 1.374 120 I CB -1.134 36.856 38.000 -0.017 0.000 1.057 120 I HN 0.333 nan 8.210 nan 0.000 0.413 121 R N 0.965 121.450 120.500 -0.025 0.000 2.083 121 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 121 R C 2.268 178.531 176.300 -0.061 0.000 1.137 121 R CA 1.904 57.978 56.100 -0.043 0.000 0.951 121 R CB -0.209 30.073 30.300 -0.030 0.000 0.851 121 R HN 0.395 nan 8.270 nan 0.000 0.434 122 E N 0.343 120.519 120.200 -0.040 0.000 2.051 122 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 122 E C 2.046 178.523 176.600 -0.204 0.000 0.991 122 E CA 1.567 57.921 56.400 -0.076 0.000 0.799 122 E CB -0.102 29.612 29.700 0.023 0.000 0.748 122 E HN 0.431 nan 8.360 nan 0.000 0.449 123 I N 0.599 121.089 120.570 -0.133 0.000 2.208 123 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 123 I C 2.556 178.550 176.117 -0.205 0.000 1.097 123 I CA 1.218 62.404 61.300 -0.191 0.000 1.363 123 I CB -0.593 37.405 38.000 -0.003 0.000 1.051 123 I HN 0.255 nan 8.210 nan 0.000 0.413 124 G N 0.104 108.819 108.800 -0.141 0.000 2.440 124 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 124 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 124 G C 1.544 176.353 174.900 -0.151 0.000 1.154 124 G CA 0.490 45.511 45.100 -0.132 0.000 0.767 124 G HN 0.431 nan 8.290 nan 0.000 0.552 125 Q N 0.128 119.830 119.800 -0.165 0.000 2.135 125 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 125 Q C 2.404 178.271 176.000 -0.221 0.000 0.981 125 Q CA 1.113 56.814 55.803 -0.169 0.000 0.856 125 Q CB -0.166 28.482 28.738 -0.149 0.000 0.902 125 Q HN 0.450 nan 8.270 nan 0.000 0.425 126 N N 0.281 118.803 118.700 -0.298 0.000 2.270 126 N HA -0.082 4.657 4.740 -0.000 0.000 0.181 126 N C 1.662 177.095 175.510 -0.128 0.000 1.016 126 N CA 0.816 53.700 53.050 -0.277 0.000 0.870 126 N CB 0.083 38.214 38.487 -0.592 0.000 0.979 126 N HN 0.159 nan 8.380 nan 0.000 0.431 127 I N 1.946 122.438 120.570 -0.131 0.000 2.252 127 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 127 I C 2.417 178.483 176.117 -0.085 0.000 1.102 127 I CA 1.116 62.376 61.300 -0.066 0.000 1.385 127 I CB -0.497 37.455 38.000 -0.080 0.000 1.064 127 I HN 0.052 nan 8.210 nan 0.000 0.414 128 K N 0.673 120.998 120.400 -0.124 0.000 2.074 128 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 128 K C 2.259 178.758 176.600 -0.169 0.000 1.048 128 K CA 1.794 58.006 56.287 -0.125 0.000 0.926 128 K CB -0.064 32.360 32.500 -0.127 0.000 0.713 128 K HN 0.194 nan 8.250 nan 0.000 0.444 129 K N -0.887 119.346 120.400 -0.278 0.000 2.076 129 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 129 K C 1.562 177.856 176.600 -0.509 0.000 1.051 129 K CA 1.313 57.316 56.287 -0.473 0.000 0.949 129 K CB 0.041 32.080 32.500 -0.768 0.000 0.726 129 K HN 0.228 nan 8.250 nan 0.000 0.443 130 Y N -0.610 119.659 120.300 -0.052 0.000 2.524 130 Y HA 0.132 4.682 4.550 -0.000 0.000 0.270 130 Y C 0.680 176.567 175.900 -0.022 0.000 1.094 130 Y CA -0.584 57.497 58.100 -0.031 0.000 1.276 130 Y CB 0.707 39.150 38.460 -0.028 0.000 1.130 130 Y HN 0.142 nan 8.280 nan 0.000 0.536 131 C N -1.165 118.192 119.300 0.094 0.000 2.880 131 C HA 0.426 4.886 4.460 -0.000 0.000 0.320 131 C C 0.667 175.671 174.990 0.022 0.000 1.176 131 C CA -1.732 57.323 59.018 0.061 0.000 1.390 131 C CB 1.724 29.505 27.740 0.069 0.000 1.846 131 C HN 0.578 nan 8.230 nan 0.000 0.478 132 K N -0.204 120.216 120.400 0.033 0.000 2.827 132 K HA -0.280 4.040 4.320 -0.000 0.000 0.265 132 K C 0.891 177.546 176.600 0.092 0.000 0.996 132 K CA 1.910 58.233 56.287 0.060 0.000 0.795 132 K CB -1.030 31.509 32.500 0.066 0.000 1.237 132 K HN 0.931 nan 8.250 nan 0.000 0.440 133 T N -0.488 114.109 114.554 0.072 0.000 2.813 133 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 133 T C -0.608 174.125 174.700 0.055 0.000 1.036 133 T CA -0.532 61.622 62.100 0.089 0.000 1.044 133 T CB 0.290 69.191 68.868 0.054 0.000 0.993 133 T HN 0.174 nan 8.240 nan 0.000 0.535 134 F N 3.971 123.798 119.950 -0.205 0.000 2.404 134 F HA 0.566 5.093 4.527 -0.000 0.000 0.354 134 F C -0.496 175.142 175.800 -0.270 0.000 1.122 134 F CA -1.537 56.194 58.000 -0.448 0.000 1.080 134 F CB 0.263 38.492 39.000 -1.284 0.000 1.131 134 F HN 0.369 nan 8.300 nan 0.000 0.471 135 I N 7.333 127.510 120.570 -0.656 0.000 2.331 135 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 135 I C -0.899 174.833 176.117 -0.642 0.000 0.998 135 I CA -0.740 60.264 61.300 -0.494 0.000 1.267 135 I CB 1.320 39.127 38.000 -0.321 0.000 1.386 135 I HN 0.332 nan 8.210 nan 0.000 0.476 136 I N 7.269 127.602 120.570 -0.394 0.000 2.411 136 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 136 I C -0.025 175.988 176.117 -0.174 0.000 1.012 136 I CA -0.413 60.711 61.300 -0.292 0.000 1.119 136 I CB 1.540 39.447 38.000 -0.156 0.000 1.261 136 I HN 0.165 nan 8.210 nan 0.000 0.448 137 V N 6.868 126.678 119.914 -0.174 0.000 2.567 137 V HA 0.339 4.459 4.120 -0.000 0.000 0.289 137 V C 0.739 176.786 176.094 -0.078 0.000 1.049 137 V CA -0.216 62.011 62.300 -0.122 0.000 0.969 137 V CB 1.748 33.479 31.823 -0.153 0.000 0.995 137 V HN 0.592 nan 8.190 nan 0.000 0.471 138 V N 1.470 121.359 119.914 -0.042 0.000 3.250 138 V HA 0.042 4.162 4.120 -0.000 0.000 0.240 138 V C 1.016 177.117 176.094 0.011 0.000 1.275 138 V CA 0.412 62.702 62.300 -0.017 0.000 1.206 138 V CB 0.526 32.351 31.823 0.003 0.000 0.976 138 V HN 0.929 nan 8.190 nan 0.000 0.467 139 T N 2.922 117.485 114.554 0.014 0.000 2.923 139 T HA -0.007 4.343 4.350 -0.000 0.000 0.304 139 T C 0.180 174.905 174.700 0.043 0.000 1.044 139 T CA 0.702 62.824 62.100 0.036 0.000 1.141 139 T CB -0.085 68.800 68.868 0.029 0.000 1.023 139 T HN 0.239 nan 8.240 nan 0.000 0.533 140 N N 3.600 122.342 118.700 0.071 0.000 2.495 140 N HA 0.288 5.028 4.740 -0.000 0.000 0.280 140 N C -2.479 173.057 175.510 0.043 0.000 1.168 140 N CA -1.831 51.261 53.050 0.069 0.000 0.978 140 N CB 1.229 39.772 38.487 0.092 0.000 1.191 140 N HN 0.338 nan 8.380 nan 0.000 0.497 141 P HA -0.012 nan 4.420 nan 0.000 0.274 141 P C 1.410 178.726 177.300 0.028 0.000 1.291 141 P CA -0.278 62.829 63.100 0.012 0.000 0.815 141 P CB 0.667 32.356 31.700 -0.017 0.000 0.897 142 L N 4.328 125.591 121.223 0.066 0.000 2.012 142 L HA -0.271 4.068 4.340 -0.000 0.000 0.236 142 L C 1.497 178.373 176.870 0.011 0.000 1.099 142 L CA 2.463 57.330 54.840 0.045 0.000 0.821 142 L CB -1.106 41.002 42.059 0.081 0.000 0.918 142 L HN 0.371 nan 8.230 nan 0.000 0.445 143 D N -0.973 119.454 120.400 0.045 0.000 2.149 143 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 143 D C 2.192 178.512 176.300 0.032 0.000 0.990 143 D CA 1.630 55.663 54.000 0.055 0.000 0.839 143 D CB -0.263 40.586 40.800 0.081 0.000 0.948 143 D HN 0.587 nan 8.370 nan 0.000 0.460 144 C N 0.825 120.133 119.300 0.014 0.000 2.466 144 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 144 C C 2.673 177.644 174.990 -0.032 0.000 1.288 144 C CA 0.255 59.276 59.018 0.005 0.000 1.722 144 C CB -0.779 26.960 27.740 -0.000 0.000 2.017 144 C HN 0.210 nan 8.230 nan 0.000 0.488 145 M N 0.768 120.340 119.600 -0.046 0.000 2.213 145 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 145 M C 2.095 178.299 176.300 -0.159 0.000 1.062 145 M CA 1.321 56.577 55.300 -0.074 0.000 1.105 145 M CB -1.434 31.137 32.600 -0.047 0.000 1.385 145 M HN 0.317 nan 8.290 nan 0.000 0.417 146 V N 0.336 120.111 119.914 -0.232 0.000 2.407 146 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 146 V C 2.473 178.147 176.094 -0.699 0.000 1.055 146 V CA 1.844 63.849 62.300 -0.492 0.000 1.049 146 V CB -0.873 30.587 31.823 -0.604 0.000 0.662 146 V HN 0.485 nan 8.190 nan 0.000 0.455 147 K N 0.033 120.183 120.400 -0.417 0.000 2.057 147 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 147 K C 2.101 178.651 176.600 -0.084 0.000 1.050 147 K CA 1.371 57.578 56.287 -0.132 0.000 0.935 147 K CB -0.132 32.472 32.500 0.173 0.000 0.715 147 K HN 0.309 nan 8.250 nan 0.000 0.439 148 V N 1.544 121.406 119.914 -0.086 0.000 2.287 148 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 148 V C 2.450 178.489 176.094 -0.092 0.000 1.053 148 V CA 2.048 64.311 62.300 -0.063 0.000 1.027 148 V CB -0.446 31.345 31.823 -0.052 0.000 0.646 148 V HN 0.470 nan 8.190 nan 0.000 0.447 149 M N -0.241 119.271 119.600 -0.145 0.000 2.117 149 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 149 M C 2.143 178.350 176.300 -0.155 0.000 1.065 149 M CA 2.039 57.245 55.300 -0.156 0.000 1.114 149 M CB -1.036 31.446 32.600 -0.197 0.000 1.361 149 M HN 0.445 nan 8.290 nan 0.000 0.408 150 C N 0.674 119.860 119.300 -0.190 0.000 2.432 150 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 150 C C 2.380 177.342 174.990 -0.047 0.000 1.249 150 C CA 1.700 60.657 59.018 -0.103 0.000 1.725 150 C CB -1.169 26.576 27.740 0.010 0.000 2.028 150 C HN 0.679 nan 8.230 nan 0.000 0.477 151 E N 0.577 120.762 120.200 -0.026 0.000 2.077 151 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 151 E C 2.343 178.918 176.600 -0.041 0.000 0.989 151 E CA 1.460 57.850 56.400 -0.017 0.000 0.800 151 E CB -0.297 29.402 29.700 -0.000 0.000 0.746 151 E HN 0.760 nan 8.360 nan 0.000 0.452 152 A N 1.312 124.097 122.820 -0.058 0.000 1.970 152 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 152 A C 2.300 179.833 177.584 -0.084 0.000 1.170 152 A CA 1.435 53.430 52.037 -0.070 0.000 0.645 152 A CB -0.276 18.679 19.000 -0.076 0.000 0.816 152 A HN 0.294 nan 8.150 nan 0.000 0.447 153 S N -1.880 113.766 115.700 -0.089 0.000 2.425 153 S HA 0.324 4.794 4.470 -0.000 0.000 0.225 153 S C 1.649 176.202 174.600 -0.078 0.000 1.024 153 S CA 1.212 59.356 58.200 -0.094 0.000 0.951 153 S CB -0.493 62.646 63.200 -0.102 0.000 0.796 153 S HN 1.850 nan 8.310 nan 0.000 0.498 154 G N 1.277 110.036 108.800 -0.068 0.000 2.168 154 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 154 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 154 G C 0.280 175.148 174.900 -0.054 0.000 0.977 154 G CA 0.411 45.476 45.100 -0.058 0.000 0.659 154 G HN 1.602 nan 8.290 nan 0.000 0.533 155 V N -2.007 117.873 119.914 -0.056 0.000 3.051 155 V HA 0.654 4.773 4.120 -0.000 0.000 0.306 155 V C -1.063 175.006 176.094 -0.041 0.000 1.083 155 V CA -1.858 60.416 62.300 -0.043 0.000 1.104 155 V CB 0.460 32.253 31.823 -0.049 0.000 1.027 155 V HN 0.099 nan 8.190 nan 0.000 0.483 156 P HA 0.149 nan 4.420 nan 0.000 0.267 156 P C 1.183 178.464 177.300 -0.031 0.000 1.200 156 P CA 0.554 63.636 63.100 -0.030 0.000 0.772 156 P CB 0.491 32.194 31.700 0.006 0.000 0.855 157 T N -1.477 113.016 114.554 -0.102 0.000 2.897 157 T HA -0.200 4.149 4.350 -0.000 0.000 0.271 157 T C 1.184 175.920 174.700 0.061 0.000 1.084 157 T CA 1.414 63.443 62.100 -0.119 0.000 1.123 157 T CB -0.826 67.757 68.868 -0.474 0.000 0.865 157 T HN 0.501 nan 8.240 nan 0.000 0.496 158 N N 0.352 119.098 118.700 0.077 0.000 2.467 158 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 158 N C 1.109 176.757 175.510 0.230 0.000 1.106 158 N CA 0.221 53.360 53.050 0.148 0.000 0.892 158 N CB -0.161 38.397 38.487 0.118 0.000 0.969 158 N HN 0.354 nan 8.380 nan 0.000 0.454 159 M N 0.580 120.280 119.600 0.167 0.000 2.475 159 M HA 0.329 4.809 4.480 -0.000 0.000 0.283 159 M C -0.342 175.881 176.300 -0.129 0.000 1.165 159 M CA -0.428 54.993 55.300 0.202 0.000 0.976 159 M CB -0.353 32.326 32.600 0.132 0.000 1.428 159 M HN 0.097 nan 8.290 nan 0.000 0.495 160 I N 0.777 121.275 120.570 -0.120 0.000 2.692 160 I HA 0.561 4.731 4.170 -0.000 0.000 0.293 160 I C -1.070 174.985 176.117 -0.103 0.000 1.200 160 I CA -0.841 60.297 61.300 -0.270 0.000 1.036 160 I CB 1.582 39.484 38.000 -0.163 0.000 1.258 160 I HN 0.372 nan 8.210 nan 0.000 0.421 161 C N 3.573 122.719 119.300 -0.256 0.000 3.318 161 C HA 1.018 5.478 4.460 -0.000 0.000 0.322 161 C C -0.156 174.753 174.990 -0.135 0.000 1.398 161 C CA -0.207 58.778 59.018 -0.055 0.000 1.339 161 C CB 1.196 28.954 27.740 0.030 0.000 1.668 161 C HN 1.205 nan 8.230 nan 0.000 0.462 162 G N 1.468 110.243 108.800 -0.043 0.000 2.470 162 G HA2 0.587 4.547 3.960 -0.000 0.000 0.320 162 G HA3 0.587 4.547 3.960 -0.000 0.000 0.320 162 G C -0.686 174.193 174.900 -0.036 0.000 1.245 162 G CA -0.412 44.647 45.100 -0.069 0.000 0.935 162 G HN 0.981 nan 8.290 nan 0.000 0.476 163 M N 2.797 122.365 119.600 -0.053 0.000 2.162 163 M HA 0.574 5.054 4.480 -0.000 0.000 0.356 163 M C 0.351 176.580 176.300 -0.119 0.000 1.303 163 M CA -0.015 55.257 55.300 -0.048 0.000 1.116 163 M CB 0.843 33.425 32.600 -0.030 0.000 1.632 163 M HN 0.779 nan 8.290 nan 0.000 0.469 164 A N 3.943 126.677 122.820 -0.142 0.000 1.838 164 A HA 0.046 4.366 4.320 -0.000 0.000 0.193 164 A C 1.468 178.947 177.584 -0.174 0.000 1.607 164 A CA 0.225 52.051 52.037 -0.351 0.000 1.618 164 A CB -0.694 18.061 19.000 -0.408 0.000 1.539 164 A HN 0.745 nan 8.150 nan 0.000 0.618 165 C N 0.956 120.237 119.300 -0.031 0.000 2.419 165 C HA -0.013 4.447 4.460 -0.000 0.000 0.283 165 C C 2.590 177.609 174.990 0.049 0.000 1.373 165 C CA 1.671 60.719 59.018 0.049 0.000 1.781 165 C CB -1.316 26.473 27.740 0.082 0.000 1.886 165 C HN 0.682 nan 8.230 nan 0.000 0.520 166 M N -0.053 119.562 119.600 0.026 0.000 2.254 166 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 166 M C 2.000 178.315 176.300 0.025 0.000 1.066 166 M CA 1.468 56.787 55.300 0.032 0.000 1.123 166 M CB -0.168 32.450 32.600 0.029 0.000 1.388 166 M HN 0.370 nan 8.290 nan 0.000 0.425 167 L N 0.746 121.975 121.223 0.009 0.000 2.044 167 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 167 L C 1.696 178.592 176.870 0.044 0.000 1.075 167 L CA 2.027 56.877 54.840 0.017 0.000 0.747 167 L CB -0.910 41.150 42.059 0.003 0.000 0.903 167 L HN 0.263 nan 8.230 nan 0.000 0.435 168 D N -0.667 119.782 120.400 0.081 0.000 2.117 168 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 168 D C 2.174 178.538 176.300 0.106 0.000 0.987 168 D CA 1.623 55.689 54.000 0.110 0.000 0.829 168 D CB -0.073 40.820 40.800 0.154 0.000 0.961 168 D HN 0.380 nan 8.370 nan 0.000 0.460 169 S N 0.255 116.027 115.700 0.119 0.000 2.383 169 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 169 S C 2.118 176.771 174.600 0.089 0.000 1.026 169 S CA 1.021 59.321 58.200 0.167 0.000 0.981 169 S CB -0.415 62.857 63.200 0.121 0.000 0.818 169 S HN 0.399 nan 8.310 nan 0.000 0.472 170 G N 1.776 110.589 108.800 0.022 0.000 2.422 170 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 170 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 170 G C 1.512 176.336 174.900 -0.126 0.000 1.146 170 G CA 0.435 45.511 45.100 -0.040 0.000 0.769 170 G HN 0.393 nan 8.290 nan 0.000 0.547 171 R N -0.940 119.468 120.500 -0.153 0.000 2.066 171 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 171 R C 2.291 178.279 176.300 -0.520 0.000 1.131 171 R CA 1.085 56.921 56.100 -0.439 0.000 0.955 171 R CB -0.606 29.529 30.300 -0.274 0.000 0.851 171 R HN 0.295 nan 8.270 nan 0.000 0.432 172 F N 2.135 121.926 119.950 -0.266 0.000 2.091 172 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 172 F C 2.037 177.775 175.800 -0.105 0.000 1.103 172 F CA 1.655 59.606 58.000 -0.083 0.000 1.228 172 F CB -0.374 38.625 39.000 -0.002 0.000 0.984 172 F HN -0.106 nan 8.300 nan 0.000 0.477 173 R N -0.597 119.873 120.500 -0.050 0.000 2.081 173 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 173 R C 2.289 178.510 176.300 -0.133 0.000 1.131 173 R CA 1.444 57.455 56.100 -0.148 0.000 0.960 173 R CB -0.408 29.823 30.300 -0.116 0.000 0.856 173 R HN 0.084 nan 8.270 nan 0.000 0.436 174 R N 0.273 120.653 120.500 -0.199 0.000 2.081 174 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 174 R C 1.749 178.021 176.300 -0.047 0.000 1.131 174 R CA 1.648 57.643 56.100 -0.176 0.000 0.960 174 R CB -0.570 29.561 30.300 -0.282 0.000 0.856 174 R HN 0.215 nan 8.270 nan 0.000 0.436 175 Y N -0.496 119.826 120.300 0.037 0.000 2.181 175 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 175 Y C 2.363 178.290 175.900 0.045 0.000 1.146 175 Y CA 0.867 59.007 58.100 0.067 0.000 1.164 175 Y CB -0.962 37.569 38.460 0.118 0.000 0.982 175 Y HN -0.128 nan 8.280 nan 0.000 0.515 176 V N -0.030 119.971 119.914 0.144 0.000 2.358 176 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 176 V C 2.589 178.669 176.094 -0.024 0.000 1.047 176 V CA 1.604 63.913 62.300 0.016 0.000 1.035 176 V CB -1.427 30.312 31.823 -0.139 0.000 0.658 176 V HN 0.428 nan 8.190 nan 0.000 0.452 177 A N 0.008 122.806 122.820 -0.037 0.000 1.908 177 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 177 A C 2.005 179.588 177.584 -0.002 0.000 1.181 177 A CA 2.192 54.204 52.037 -0.042 0.000 0.627 177 A CB -0.649 18.323 19.000 -0.046 0.000 0.818 177 A HN 0.551 nan 8.150 nan 0.000 0.445 178 D N -0.083 120.341 120.400 0.041 0.000 2.144 178 D HA -0.027 4.612 4.640 -0.000 0.000 0.200 178 D C 2.214 178.544 176.300 0.051 0.000 0.978 178 D CA 1.461 55.496 54.000 0.058 0.000 0.833 178 D CB -0.439 40.423 40.800 0.103 0.000 0.961 178 D HN 0.438 nan 8.370 nan 0.000 0.470 179 A N 0.391 123.246 122.820 0.058 0.000 1.969 179 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 179 A C 2.212 179.814 177.584 0.030 0.000 1.169 179 A CA 0.868 52.934 52.037 0.049 0.000 0.635 179 A CB -0.454 18.580 19.000 0.058 0.000 0.810 179 A HN 0.230 nan 8.150 nan 0.000 0.445 180 L N -1.410 119.813 121.223 0.001 0.000 2.585 180 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 180 L C 0.467 177.345 176.870 0.014 0.000 1.113 180 L CA 0.317 55.154 54.840 -0.005 0.000 0.876 180 L CB 0.062 42.057 42.059 -0.106 0.000 1.072 180 L HN 0.235 nan 8.230 nan 0.000 0.468 181 S N 0.363 116.070 115.700 0.011 0.000 3.783 181 S HA -0.099 4.371 4.470 -0.000 0.000 0.360 181 S C -0.126 174.478 174.600 0.007 0.000 1.006 181 S CA 0.611 58.821 58.200 0.016 0.000 1.115 181 S CB -1.664 61.553 63.200 0.028 0.000 0.893 181 S HN 0.381 nan 8.310 nan 0.000 0.475 182 V N -2.260 117.647 119.914 -0.012 0.000 3.130 182 V HA 0.941 5.061 4.120 -0.000 0.000 0.310 182 V C 0.395 176.472 176.094 -0.027 0.000 1.158 182 V CA -0.575 61.714 62.300 -0.020 0.000 1.029 182 V CB 1.916 33.714 31.823 -0.041 0.000 1.057 182 V HN 0.429 nan 8.190 nan 0.000 0.436 183 S N 2.267 117.952 115.700 -0.025 0.000 2.549 183 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 183 S C -0.961 173.613 174.600 -0.043 0.000 1.320 183 S CA -0.439 57.744 58.200 -0.028 0.000 1.058 183 S CB 0.935 64.123 63.200 -0.022 0.000 0.882 183 S HN 0.857 nan 8.310 nan 0.000 0.498 184 P HA -0.094 nan 4.420 nan 0.000 0.228 184 P C 1.189 178.454 177.300 -0.058 0.000 1.151 184 P CA 0.513 63.575 63.100 -0.062 0.000 0.770 184 P CB 0.084 31.747 31.700 -0.063 0.000 0.786 185 R N 1.535 122.010 120.500 -0.043 0.000 2.127 185 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 185 R C 1.194 177.470 176.300 -0.039 0.000 1.134 185 R CA 1.729 57.809 56.100 -0.035 0.000 0.975 185 R CB -1.319 28.966 30.300 -0.025 0.000 0.865 185 R HN 0.025 nan 8.270 nan 0.000 0.447 186 D N -0.161 120.212 120.400 -0.046 0.000 2.358 186 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 186 D C -0.723 175.527 176.300 -0.083 0.000 1.123 186 D CA 0.096 54.066 54.000 -0.050 0.000 0.833 186 D CB 0.707 41.486 40.800 -0.036 0.000 0.946 186 D HN -0.020 nan 8.370 nan 0.000 0.505 187 V N 1.479 121.334 119.914 -0.098 0.000 2.378 187 V HA 0.200 4.319 4.120 -0.000 0.000 0.288 187 V C -0.289 175.729 176.094 -0.126 0.000 1.016 187 V CA -0.693 61.523 62.300 -0.141 0.000 0.840 187 V CB 1.841 33.565 31.823 -0.164 0.000 0.994 187 V HN -0.142 nan 8.190 nan 0.000 0.431 188 Q N 3.713 123.439 119.800 -0.123 0.000 2.431 188 Q HA 0.740 5.080 4.340 -0.000 0.000 0.249 188 Q C -0.227 175.689 176.000 -0.140 0.000 1.025 188 Q CA 0.162 55.911 55.803 -0.091 0.000 0.835 188 Q CB 1.766 30.479 28.738 -0.043 0.000 1.207 188 Q HN 0.915 nan 8.270 nan 0.000 0.490 189 A N 2.157 124.869 122.820 -0.180 0.000 2.371 189 A HA 0.873 5.193 4.320 -0.000 0.000 0.311 189 A C -0.607 176.969 177.584 -0.012 0.000 1.068 189 A CA -0.575 51.270 52.037 -0.319 0.000 0.744 189 A CB 1.502 19.988 19.000 -0.857 0.000 1.239 189 A HN 0.489 nan 8.150 nan 0.000 0.435 190 T N 1.162 115.819 114.554 0.172 0.000 2.876 190 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 190 T C -0.913 173.993 174.700 0.343 0.000 1.014 190 T CA -0.356 61.882 62.100 0.230 0.000 0.986 190 T CB 1.586 70.508 68.868 0.090 0.000 1.021 190 T HN 0.534 nan 8.240 nan 0.000 0.458 191 V N 4.559 124.611 119.914 0.229 0.000 2.487 191 V HA 0.644 4.763 4.120 -0.000 0.000 0.298 191 V C -0.068 176.101 176.094 0.126 0.000 1.028 191 V CA -0.792 61.597 62.300 0.148 0.000 0.860 191 V CB 1.201 33.085 31.823 0.102 0.000 0.991 191 V HN 0.827 nan 8.190 nan 0.000 0.427 192 I N 1.701 122.348 120.570 0.127 0.000 3.264 192 I HA 1.095 5.265 4.170 -0.000 0.000 0.309 192 I C 0.451 176.696 176.117 0.214 0.000 1.099 192 I CA -0.395 61.002 61.300 0.161 0.000 0.989 192 I CB 2.172 40.252 38.000 0.133 0.000 1.250 192 I HN 0.935 nan 8.210 nan 0.000 0.478 193 G N 1.362 110.332 108.800 0.284 0.000 2.548 193 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 193 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 193 G C -0.434 174.509 174.900 0.071 0.000 1.308 193 G CA -0.333 44.859 45.100 0.153 0.000 0.924 193 G HN 0.884 nan 8.290 nan 0.000 0.540 194 T N 0.610 115.154 114.554 -0.016 0.000 2.851 194 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 194 T C 0.381 175.121 174.700 0.066 0.000 0.977 194 T CA 0.356 62.465 62.100 0.016 0.000 1.126 194 T CB 0.956 69.796 68.868 -0.047 0.000 0.916 194 T HN 0.818 nan 8.240 nan 0.000 0.529 195 H N 2.137 121.211 119.070 0.006 0.000 3.289 195 H HA 0.477 5.033 4.556 -0.000 0.000 0.248 195 H C 0.552 175.877 175.328 -0.006 0.000 1.175 195 H CA 0.952 57.010 56.048 0.016 0.000 1.496 195 H CB -0.708 29.074 29.762 0.033 0.000 1.571 195 H HN 0.877 nan 8.280 nan 0.000 0.495 196 G N 3.037 111.697 108.800 -0.234 0.000 2.348 196 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.296 196 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.296 196 G C -0.128 174.681 174.900 -0.152 0.000 1.258 196 G CA -0.327 44.628 45.100 -0.241 0.000 0.868 196 G HN 0.361 nan 8.290 nan 0.000 0.488 197 D N -0.621 119.706 120.400 -0.122 0.000 2.309 197 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 197 D C 1.662 177.928 176.300 -0.058 0.000 0.968 197 D CA 0.999 54.955 54.000 -0.073 0.000 0.882 197 D CB -0.036 40.725 40.800 -0.064 0.000 0.918 197 D HN 0.247 nan 8.370 nan 0.000 0.503 198 C N 1.279 120.539 119.300 -0.067 0.000 2.688 198 C HA 0.261 4.721 4.460 -0.000 0.000 0.297 198 C C 1.142 176.106 174.990 -0.043 0.000 1.308 198 C CA -0.782 58.202 59.018 -0.057 0.000 1.726 198 C CB -1.846 25.850 27.740 -0.074 0.000 1.982 198 C HN 0.294 nan 8.230 nan 0.000 0.604 199 M N -0.257 119.324 119.600 -0.031 0.000 2.240 199 M HA 0.334 4.814 4.480 -0.000 0.000 0.317 199 M C -0.647 175.658 176.300 0.009 0.000 1.087 199 M CA 1.058 56.361 55.300 0.005 0.000 1.176 199 M CB 0.289 32.903 32.600 0.024 0.000 1.439 199 M HN -0.094 nan 8.290 nan 0.000 0.452 200 V N 2.853 122.796 119.914 0.048 0.000 2.284 200 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 200 V C -2.359 173.752 176.094 0.029 0.000 1.023 200 V CA -1.587 60.745 62.300 0.054 0.000 0.808 200 V CB 0.595 32.500 31.823 0.137 0.000 1.035 200 V HN 0.731 nan 8.190 nan 0.000 0.445 201 P HA 0.240 nan 4.420 nan 0.000 0.276 201 P C -0.219 177.126 177.300 0.075 0.000 1.243 201 P CA -0.004 62.967 63.100 -0.215 0.000 0.768 201 P CB 0.584 31.866 31.700 -0.695 0.000 0.856 202 L N 4.348 125.771 121.223 0.333 0.000 2.422 202 L HA 0.076 4.416 4.340 -0.000 0.000 0.256 202 L C 1.549 178.702 176.870 0.472 0.000 1.202 202 L CA -0.391 54.675 54.840 0.378 0.000 1.119 202 L CB 0.034 42.312 42.059 0.365 0.000 1.383 202 L HN 0.251 nan 8.230 nan 0.000 0.411 203 V N 1.316 121.475 119.914 0.409 0.000 2.332 203 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 203 V C 2.601 178.808 176.094 0.189 0.000 1.055 203 V CA 1.977 64.498 62.300 0.369 0.000 1.038 203 V CB -0.609 31.369 31.823 0.258 0.000 0.651 203 V HN 0.790 nan 8.190 nan 0.000 0.450 204 R N -1.085 119.494 120.500 0.132 0.000 2.127 204 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 204 R C 1.993 178.224 176.300 -0.114 0.000 1.134 204 R CA 1.823 57.909 56.100 -0.023 0.000 0.975 204 R CB -0.206 30.032 30.300 -0.103 0.000 0.865 204 R HN 0.591 nan 8.270 nan 0.000 0.447 205 Y N -0.025 120.312 120.300 0.063 0.000 2.466 205 Y HA 0.203 4.753 4.550 -0.000 0.000 0.272 205 Y C 0.315 176.209 175.900 -0.009 0.000 1.169 205 Y CA -0.293 57.828 58.100 0.035 0.000 1.285 205 Y CB 0.255 38.743 38.460 0.047 0.000 1.078 205 Y HN -0.052 nan 8.280 nan 0.000 0.523 206 I N 1.779 122.391 120.570 0.069 0.000 2.668 206 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 206 I C 0.566 176.651 176.117 -0.053 0.000 1.168 206 I CA 0.611 61.867 61.300 -0.073 0.000 1.424 206 I CB 0.243 38.146 38.000 -0.162 0.000 1.377 206 I HN 0.125 nan 8.210 nan 0.000 0.560 207 T N 2.190 116.698 114.554 -0.077 0.000 2.906 207 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 207 T C 0.205 174.828 174.700 -0.128 0.000 1.061 207 T CA -0.788 61.279 62.100 -0.055 0.000 1.000 207 T CB 2.239 71.112 68.868 0.008 0.000 1.103 207 T HN 0.188 nan 8.240 nan 0.000 0.486 208 V N 0.494 120.329 119.914 -0.133 0.000 3.307 208 V HA 0.237 4.357 4.120 -0.000 0.000 0.244 208 V C -1.212 174.867 176.094 -0.024 0.000 1.196 208 V CA -0.168 62.021 62.300 -0.185 0.000 1.132 208 V CB -1.127 30.408 31.823 -0.480 0.000 0.875 208 V HN 0.703 nan 8.190 nan 0.000 0.468 209 P HA 0.084 nan 4.420 nan 0.000 0.313 209 P C 0.654 178.093 177.300 0.232 0.000 1.332 209 P CA 0.135 63.311 63.100 0.127 0.000 0.777 209 P CB 0.076 31.820 31.700 0.073 0.000 1.599 210 Q N -2.376 117.504 119.800 0.134 0.000 1.878 210 Q HA -0.343 3.997 4.340 -0.000 0.000 0.169 210 Q C 1.639 177.688 176.000 0.082 0.000 2.892 210 Q CA 2.566 58.421 55.803 0.087 0.000 0.390 210 Q CB -1.837 26.925 28.738 0.040 0.000 0.392 210 Q HN 0.267 nan 8.270 nan 0.000 0.434 211 K N -0.033 120.408 120.400 0.068 0.000 2.211 211 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 211 K C 1.416 177.939 176.600 -0.129 0.000 1.050 211 K CA 1.587 57.836 56.287 -0.063 0.000 0.945 211 K CB -0.418 31.986 32.500 -0.160 0.000 0.732 211 K HN 0.358 nan 8.250 nan 0.000 0.451 212 F N 0.036 119.986 119.950 -0.001 0.000 2.325 212 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 212 F C 1.797 177.601 175.800 0.006 0.000 1.090 212 F CA 0.713 58.714 58.000 0.002 0.000 1.392 212 F CB -0.168 38.833 39.000 0.001 0.000 1.053 212 F HN -0.057 nan 8.300 nan 0.000 0.521 213 I N -0.086 120.585 120.570 0.169 0.000 2.233 213 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 213 I C 2.195 178.343 176.117 0.052 0.000 1.093 213 I CA 1.259 62.619 61.300 0.100 0.000 1.380 213 I CB -0.481 37.568 38.000 0.081 0.000 1.067 213 I HN 0.004 nan 8.210 nan 0.000 0.413 214 K N 0.599 121.014 120.400 0.026 0.000 2.147 214 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 214 K C 1.265 177.857 176.600 -0.014 0.000 1.049 214 K CA 1.336 57.623 56.287 -0.001 0.000 0.936 214 K CB -0.188 32.302 32.500 -0.017 0.000 0.722 214 K HN 0.254 nan 8.250 nan 0.000 0.446 215 D N -0.055 120.326 120.400 -0.032 0.000 2.363 215 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 215 D C 0.840 177.140 176.300 -0.001 0.000 0.994 215 D CA 0.767 54.741 54.000 -0.044 0.000 0.890 215 D CB 0.128 40.860 40.800 -0.114 0.000 0.906 215 D HN 0.337 nan 8.370 nan 0.000 0.530 219 V N 1.164 121.143 119.914 0.108 0.000 3.049 219 V HA 0.850 4.970 4.120 -0.000 0.000 0.309 219 V C -0.490 175.649 176.094 0.075 0.000 1.148 219 V CA 0.564 62.914 62.300 0.083 0.000 0.990 219 V CB 2.417 34.287 31.823 0.080 0.000 1.039 219 V HN 0.626 nan 8.190 nan 0.000 0.430 220 T N 0.807 115.398 114.554 0.061 0.000 2.952 220 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 220 T C 0.691 175.425 174.700 0.057 0.000 1.024 220 T CA -0.188 61.944 62.100 0.053 0.000 1.029 220 T CB 1.694 70.587 68.868 0.041 0.000 1.094 220 T HN 0.735 nan 8.240 nan 0.000 0.515 221 E N 0.131 120.362 120.200 0.051 0.000 2.106 221 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 221 E C 1.981 178.614 176.600 0.054 0.000 0.984 221 E CA 0.852 57.285 56.400 0.054 0.000 0.806 221 E CB -0.034 29.693 29.700 0.044 0.000 0.750 221 E HN 0.717 nan 8.360 nan 0.000 0.458 222 K N 1.450 121.876 120.400 0.044 0.000 2.026 222 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 222 K C 1.498 178.125 176.600 0.045 0.000 1.048 222 K CA 0.740 57.050 56.287 0.038 0.000 0.929 222 K CB 0.041 32.557 32.500 0.028 0.000 0.713 222 K HN -0.008 nan 8.250 nan 0.000 0.439 226 E N 1.723 121.985 120.200 0.104 0.000 2.110 226 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 226 E C 1.653 178.293 176.600 0.067 0.000 0.988 226 E CA 2.020 58.468 56.400 0.081 0.000 0.804 226 E CB 0.131 29.864 29.700 0.055 0.000 0.745 226 E HN 0.466 nan 8.360 nan 0.000 0.458 227 E N -0.205 120.032 120.200 0.062 0.000 2.106 227 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 227 E C 2.243 178.885 176.600 0.070 0.000 0.984 227 E CA 1.114 57.539 56.400 0.041 0.000 0.806 227 E CB -0.161 29.549 29.700 0.018 0.000 0.750 227 E HN 0.367 nan 8.360 nan 0.000 0.458 228 I N 1.259 121.904 120.570 0.125 0.000 2.226 228 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 228 I C 2.575 178.808 176.117 0.195 0.000 1.100 228 I CA 0.896 62.322 61.300 0.210 0.000 1.374 228 I CB -0.299 37.895 38.000 0.322 0.000 1.057 228 I HN 0.082 nan 8.210 nan 0.000 0.413 229 A N 0.317 123.201 122.820 0.106 0.000 1.902 229 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 229 A C 2.240 179.779 177.584 -0.075 0.000 1.181 229 A CA 1.522 53.479 52.037 -0.134 0.000 0.623 229 A CB -0.417 18.528 19.000 -0.092 0.000 0.818 229 A HN 0.318 nan 8.150 nan 0.000 0.443 230 E N -0.776 119.428 120.200 0.007 0.000 2.077 230 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 230 E C 1.843 178.490 176.600 0.080 0.000 0.989 230 E CA 1.371 57.785 56.400 0.023 0.000 0.800 230 E CB -0.644 29.068 29.700 0.020 0.000 0.746 230 E HN 0.913 nan 8.360 nan 0.000 0.452 231 H N 0.003 119.047 119.070 -0.043 0.000 2.387 231 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 231 H C 1.693 177.062 175.328 0.069 0.000 1.099 231 H CA 1.595 57.600 56.048 -0.071 0.000 1.315 231 H CB 0.461 30.046 29.762 -0.294 0.000 1.380 231 H HN 0.058 nan 8.280 nan 0.000 0.513 232 T N 0.769 115.413 114.554 0.150 0.000 2.684 232 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 232 T C 1.861 176.594 174.700 0.055 0.000 1.036 232 T CA 1.598 63.765 62.100 0.111 0.000 1.148 232 T CB -0.095 68.725 68.868 -0.081 0.000 0.863 232 T HN 0.404 nan 8.240 nan 0.000 0.436 233 K N 0.932 121.341 120.400 0.015 0.000 2.103 233 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 233 K C 1.986 178.620 176.600 0.056 0.000 1.048 233 K CA 1.347 57.642 56.287 0.013 0.000 0.930 233 K CB -0.211 32.283 32.500 -0.009 0.000 0.716 233 K HN 0.415 nan 8.250 nan 0.000 0.444 234 V N -2.586 117.388 119.914 0.100 0.000 3.271 234 V HA 0.187 4.307 4.120 -0.000 0.000 0.327 234 V C 1.235 177.429 176.094 0.167 0.000 1.389 234 V CA 0.040 62.416 62.300 0.128 0.000 1.156 234 V CB 0.748 32.636 31.823 0.109 0.000 1.103 234 V HN -0.002 nan 8.190 nan 0.000 0.453 235 S N 1.873 117.672 115.700 0.165 0.000 2.402 235 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 235 S C 2.011 176.681 174.600 0.116 0.000 1.021 235 S CA 1.732 60.027 58.200 0.158 0.000 0.974 235 S CB -0.342 62.933 63.200 0.125 0.000 0.800 235 S HN 0.829 nan 8.310 nan 0.000 0.484 236 G N 1.403 110.284 108.800 0.135 0.000 2.433 236 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 236 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 236 G C 1.464 176.315 174.900 -0.082 0.000 1.186 236 G CA 0.873 46.031 45.100 0.097 0.000 0.779 236 G HN 0.549 nan 8.290 nan 0.000 0.543 237 G N 0.415 109.282 108.800 0.112 0.000 2.422 237 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 237 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 237 G C 1.523 176.402 174.900 -0.035 0.000 1.146 237 G CA 1.241 46.373 45.100 0.055 0.000 0.769 237 G HN 0.556 nan 8.290 nan 0.000 0.547 238 E N -0.142 120.077 120.200 0.032 0.000 2.070 238 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 238 E C 2.360 178.951 176.600 -0.015 0.000 1.004 238 E CA 1.117 57.538 56.400 0.034 0.000 0.805 238 E CB -0.144 29.623 29.700 0.112 0.000 0.744 238 E HN 0.322 nan 8.360 nan 0.000 0.451 239 I N 0.540 121.085 120.570 -0.041 0.000 2.252 239 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 239 I C 2.411 178.440 176.117 -0.148 0.000 1.102 239 I CA 0.591 61.850 61.300 -0.068 0.000 1.385 239 I CB -0.800 37.163 38.000 -0.060 0.000 1.064 239 I HN 0.067 nan 8.210 nan 0.000 0.414 240 V N 0.637 120.373 119.914 -0.297 0.000 2.282 240 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 240 V C 1.511 177.471 176.094 -0.224 0.000 1.057 240 V CA 1.448 63.501 62.300 -0.412 0.000 1.032 240 V CB -0.689 30.627 31.823 -0.845 0.000 0.645 240 V HN 0.343 nan 8.190 nan 0.000 0.447 241 R N 0.440 120.851 120.500 -0.149 0.000 3.572 241 R HA 0.142 4.482 4.340 -0.000 0.000 0.186 241 R C 1.094 177.364 176.300 -0.050 0.000 1.727 241 R CA 0.436 56.492 56.100 -0.073 0.000 1.267 241 R CB -0.400 29.880 30.300 -0.034 0.000 1.318 241 R HN 0.545 nan 8.270 nan 0.000 0.718 242 G N 0.488 109.258 108.800 -0.049 0.000 2.709 242 G HA2 0.010 3.970 3.960 -0.000 0.000 0.197 242 G HA3 0.010 3.970 3.960 -0.000 0.000 0.197 242 G C 0.085 174.954 174.900 -0.051 0.000 1.111 242 G CA 0.012 45.087 45.100 -0.042 0.000 0.716 242 G HN 0.330 nan 8.290 nan 0.000 0.754 243 Q N -0.505 119.264 119.800 -0.052 0.000 2.372 243 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 243 Q C 0.249 176.207 176.000 -0.070 0.000 1.078 243 Q CA -0.297 55.471 55.803 -0.057 0.000 0.806 243 Q CB 2.902 31.613 28.738 -0.045 0.000 1.332 243 Q HN 0.612 nan 8.270 nan 0.000 0.435 244 G N 1.495 110.246 108.800 -0.081 0.000 2.697 244 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.240 244 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.240 244 G C -0.361 174.467 174.900 -0.121 0.000 1.346 244 G CA -0.133 44.917 45.100 -0.083 0.000 0.887 244 G HN 0.978 nan 8.290 nan 0.000 0.569 245 S N -1.203 114.454 115.700 -0.073 0.000 2.794 245 S HA 0.911 5.381 4.470 -0.000 0.000 0.299 245 S C 0.351 174.982 174.600 0.052 0.000 1.179 245 S CA 0.371 58.504 58.200 -0.112 0.000 0.838 245 S CB 1.245 64.349 63.200 -0.161 0.000 1.206 245 S HN 2.544 nan 8.310 nan 0.000 0.523 246 A N 0.382 123.207 122.820 0.008 0.000 2.555 246 A HA 0.443 4.763 4.320 -0.000 0.000 0.233 246 A C 0.172 177.830 177.584 0.122 0.000 1.060 246 A CA 0.592 52.643 52.037 0.024 0.000 0.759 246 A CB -0.783 18.219 19.000 0.003 0.000 0.995 246 A HN 1.646 nan 8.150 nan 0.000 0.506 247 Y N -1.790 118.443 120.300 -0.112 0.000 2.450 247 Y HA 0.217 4.767 4.550 -0.000 0.000 0.279 247 Y C 1.401 177.230 175.900 -0.119 0.000 1.106 247 Y CA -0.107 57.903 58.100 -0.151 0.000 1.143 247 Y CB -0.415 37.894 38.460 -0.252 0.000 1.328 247 Y HN 0.494 nan 8.280 nan 0.000 0.553 248 Y N 1.597 121.727 120.300 -0.283 0.000 2.133 248 Y HA -0.032 4.518 4.550 0.000 0.000 0.287 248 Y C 2.813 178.688 175.900 -0.042 0.000 1.134 248 Y CA 1.627 59.644 58.100 -0.138 0.000 1.133 248 Y CB -0.336 37.984 38.460 -0.232 0.000 0.987 248 Y HN 0.278 nan 8.280 nan 0.000 0.502 249 A N 0.056 122.938 122.820 0.103 0.000 1.898 249 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 249 A C -0.357 177.261 177.584 0.057 0.000 1.181 249 A CA 1.325 53.398 52.037 0.061 0.000 0.620 249 A CB -1.730 17.286 19.000 0.026 0.000 0.819 249 A HN 0.263 nan 8.150 nan 0.000 0.442 250 P HA -0.128 nan 4.420 nan 0.000 0.215 250 P C 1.810 179.148 177.300 0.064 0.000 1.153 250 P CA 1.996 65.128 63.100 0.054 0.000 0.853 250 P CB -0.085 31.657 31.700 0.069 0.000 0.788 251 A N -0.025 122.850 122.820 0.092 0.000 1.877 251 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 251 A C 2.321 179.962 177.584 0.094 0.000 1.186 251 A CA 2.171 54.270 52.037 0.103 0.000 0.620 251 A CB -1.653 17.434 19.000 0.145 0.000 0.822 251 A HN 0.183 nan 8.150 nan 0.000 0.443 252 A N -0.565 122.313 122.820 0.096 0.000 1.933 252 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 252 A C 2.438 180.056 177.584 0.057 0.000 1.175 252 A CA 2.081 54.163 52.037 0.074 0.000 0.628 252 A CB -0.799 18.240 19.000 0.064 0.000 0.814 252 A HN 0.461 nan 8.150 nan 0.000 0.444 253 S N -0.039 115.691 115.700 0.050 0.000 2.355 253 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 253 S C 2.346 176.976 174.600 0.050 0.000 1.031 253 S CA 1.168 59.393 58.200 0.041 0.000 0.993 253 S CB -0.518 62.697 63.200 0.025 0.000 0.859 253 S HN 0.802 nan 8.310 nan 0.000 0.453 254 A N 1.105 123.955 122.820 0.051 0.000 1.902 254 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 254 A C 2.317 179.949 177.584 0.080 0.000 1.181 254 A CA 1.530 53.601 52.037 0.057 0.000 0.623 254 A CB -0.839 18.189 19.000 0.046 0.000 0.818 254 A HN 0.351 nan 8.150 nan 0.000 0.443 255 V N -0.337 119.624 119.914 0.078 0.000 2.548 255 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 255 V C 2.992 179.136 176.094 0.083 0.000 1.055 255 V CA 1.595 63.945 62.300 0.084 0.000 1.065 255 V CB -1.079 30.788 31.823 0.074 0.000 0.681 255 V HN 0.608 nan 8.190 nan 0.000 0.462 256 A N -0.299 122.563 122.820 0.070 0.000 1.902 256 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 256 A C 2.235 179.871 177.584 0.086 0.000 1.181 256 A CA 2.211 54.286 52.037 0.063 0.000 0.623 256 A CB -0.447 18.582 19.000 0.048 0.000 0.818 256 A HN 0.490 nan 8.150 nan 0.000 0.443 257 M N -0.620 119.044 119.600 0.108 0.000 2.099 257 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 257 M C 2.544 178.976 176.300 0.221 0.000 1.067 257 M CA 1.426 56.820 55.300 0.156 0.000 1.124 257 M CB -0.386 32.311 32.600 0.161 0.000 1.353 257 M HN 0.454 nan 8.290 nan 0.000 0.410 258 A N -0.164 122.788 122.820 0.219 0.000 1.902 258 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 258 A C 2.193 179.916 177.584 0.232 0.000 1.181 258 A CA 2.256 54.462 52.037 0.282 0.000 0.623 258 A CB -1.191 17.938 19.000 0.216 0.000 0.818 258 A HN 0.471 nan 8.150 nan 0.000 0.443 259 T N -0.684 113.953 114.554 0.138 0.000 2.746 259 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 259 T C 2.229 176.959 174.700 0.049 0.000 1.039 259 T CA 1.635 63.781 62.100 0.077 0.000 1.142 259 T CB -0.310 68.588 68.868 0.050 0.000 0.866 259 T HN 0.507 nan 8.240 nan 0.000 0.444 260 S N 0.298 116.040 115.700 0.069 0.000 2.399 260 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 260 S C 1.659 176.268 174.600 0.015 0.000 1.022 260 S CA 0.829 59.052 58.200 0.038 0.000 0.983 260 S CB -0.440 62.795 63.200 0.058 0.000 0.803 260 S HN 0.498 nan 8.310 nan 0.000 0.480 261 F N 1.917 121.792 119.950 -0.124 0.000 2.118 261 F HA 0.176 4.703 4.527 -0.000 0.000 0.293 261 F C 1.730 177.428 175.800 -0.171 0.000 1.102 261 F CA 1.204 59.040 58.000 -0.273 0.000 1.247 261 F CB -0.645 38.035 39.000 -0.533 0.000 1.017 261 F HN 0.136 nan 8.300 nan 0.000 0.475 262 L N 0.476 121.518 121.223 -0.301 0.000 2.079 262 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 262 L C 1.205 177.901 176.870 -0.290 0.000 1.081 262 L CA 1.366 55.989 54.840 -0.363 0.000 0.752 262 L CB -0.721 41.295 42.059 -0.070 0.000 0.896 262 L HN 0.233 nan 8.230 nan 0.000 0.433 263 N N -0.495 118.095 118.700 -0.182 0.000 2.235 263 N HA -0.014 4.726 4.740 -0.000 0.000 0.209 263 N C -0.115 175.315 175.510 -0.134 0.000 1.122 263 N CA 0.150 53.120 53.050 -0.133 0.000 0.845 263 N CB 0.084 38.528 38.487 -0.072 0.000 1.004 263 N HN 0.122 nan 8.380 nan 0.000 0.499 264 D N 1.542 121.830 120.400 -0.188 0.000 2.704 264 D HA -0.197 4.443 4.640 -0.000 0.000 0.232 264 D C 0.568 176.821 176.300 -0.079 0.000 1.183 264 D CA 0.665 54.579 54.000 -0.144 0.000 0.647 264 D CB -0.730 39.982 40.800 -0.146 0.000 1.013 264 D HN 0.418 nan 8.370 nan 0.000 0.415 265 E N 0.736 120.902 120.200 -0.056 0.000 2.158 265 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 265 E C 0.734 177.323 176.600 -0.018 0.000 0.982 265 E CA 0.660 57.041 56.400 -0.031 0.000 0.823 265 E CB 0.030 29.720 29.700 -0.017 0.000 0.766 265 E HN 0.463 nan 8.360 nan 0.000 0.468 266 K N 0.809 121.201 120.400 -0.013 0.000 3.161 266 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 266 K C -0.549 176.056 176.600 0.008 0.000 1.115 266 K CA 0.136 56.422 56.287 -0.001 0.000 0.789 266 K CB -0.996 31.500 32.500 -0.007 0.000 1.256 266 K HN 0.032 nan 8.250 nan 0.000 0.492 267 R N 0.504 121.014 120.500 0.015 0.000 2.594 267 R HA 0.188 4.528 4.340 -0.000 0.000 0.272 267 R C 0.361 176.677 176.300 0.027 0.000 1.074 267 R CA -0.286 55.826 56.100 0.020 0.000 1.105 267 R CB 0.725 31.041 30.300 0.027 0.000 1.008 267 R HN -0.008 nan 8.270 nan 0.000 0.472 268 V N 5.610 125.537 119.914 0.022 0.000 2.334 268 V HA 0.324 4.444 4.120 -0.000 0.000 0.267 268 V C 0.424 176.536 176.094 0.030 0.000 1.040 268 V CA -0.123 62.191 62.300 0.024 0.000 0.866 268 V CB 0.364 32.194 31.823 0.013 0.000 1.019 268 V HN 0.495 nan 8.190 nan 0.000 0.468 269 I N 7.725 128.322 120.570 0.044 0.000 2.478 269 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 269 I C -2.453 173.700 176.117 0.059 0.000 1.042 269 I CA -2.053 59.277 61.300 0.051 0.000 1.067 269 I CB 3.114 41.151 38.000 0.063 0.000 1.233 269 I HN 0.385 nan 8.210 nan 0.000 0.431 270 P HA 0.183 nan 4.420 nan 0.000 0.271 270 P C -0.837 176.507 177.300 0.073 0.000 1.216 270 P CA -0.053 63.086 63.100 0.065 0.000 0.771 270 P CB 0.956 32.696 31.700 0.066 0.000 0.864 271 C N -0.492 118.861 119.300 0.088 0.000 3.306 271 C HA 0.535 4.995 4.460 -0.000 0.000 0.335 271 C C 0.108 175.169 174.990 0.118 0.000 1.382 271 C CA -0.945 58.126 59.018 0.087 0.000 1.254 271 C CB 1.058 28.853 27.740 0.091 0.000 1.555 271 C HN 0.504 nan 8.230 nan 0.000 0.463 272 S N 0.914 116.685 115.700 0.120 0.000 2.414 272 S HA 0.549 5.019 4.470 -0.000 0.000 0.290 272 S C 0.003 174.785 174.600 0.304 0.000 1.160 272 S CA -0.058 58.255 58.200 0.188 0.000 1.069 272 S CB -0.854 62.435 63.200 0.149 0.000 1.012 272 S HN 1.822 nan 8.310 nan 0.000 0.510 273 V N 4.090 124.177 119.914 0.289 0.000 3.019 273 V HA 0.635 4.755 4.120 -0.000 0.000 0.317 273 V C -0.608 175.487 176.094 0.002 0.000 1.094 273 V CA -1.332 61.130 62.300 0.270 0.000 1.000 273 V CB 0.984 32.898 31.823 0.153 0.000 1.060 273 V HN 0.702 nan 8.190 nan 0.000 0.443 274 Y N 1.393 121.430 120.300 -0.438 0.000 2.465 274 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 274 Y C 0.312 175.986 175.900 -0.376 0.000 1.102 274 Y CA -0.566 56.993 58.100 -0.901 0.000 1.358 274 Y CB 0.305 38.317 38.460 -0.748 0.000 1.213 274 Y HN 0.870 nan 8.280 nan 0.000 0.525 275 C N 7.258 126.000 119.300 -0.930 0.000 2.373 275 C HA 0.196 4.656 4.460 -0.000 0.000 0.354 275 C C 0.743 175.285 174.990 -0.747 0.000 1.249 275 C CA -0.813 57.851 59.018 -0.591 0.000 1.784 275 C CB -0.820 26.715 27.740 -0.341 0.000 2.408 275 C HN 0.776 nan 8.230 nan 0.000 0.542 276 N N 1.639 120.112 118.700 -0.379 0.000 2.453 276 N HA 0.228 4.968 4.740 -0.000 0.000 0.270 276 N C 1.198 176.630 175.510 -0.130 0.000 1.195 276 N CA 0.713 53.638 53.050 -0.209 0.000 0.902 276 N CB 0.885 39.344 38.487 -0.047 0.000 1.186 276 N HN 1.104 nan 8.380 nan 0.000 0.510 277 G N 0.456 109.170 108.800 -0.143 0.000 2.253 277 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 277 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 277 G C -0.076 174.777 174.900 -0.078 0.000 0.997 277 G CA -0.575 44.474 45.100 -0.085 0.000 0.640 277 G HN 0.328 nan 8.290 nan 0.000 0.496 278 E N 0.118 120.252 120.200 -0.110 0.000 2.529 278 E HA 0.372 4.722 4.350 -0.000 0.000 0.259 278 E C 0.705 177.286 176.600 -0.032 0.000 0.966 278 E CA 0.295 56.587 56.400 -0.181 0.000 0.937 278 E CB -0.161 29.418 29.700 -0.201 0.000 0.923 278 E HN 0.507 nan 8.360 nan 0.000 0.468 279 Y N 1.178 121.472 120.300 -0.009 0.000 4.705 279 Y HA -0.307 4.243 4.550 -0.000 0.000 0.226 279 Y C 1.355 177.282 175.900 0.044 0.000 1.039 279 Y CA 1.268 59.386 58.100 0.030 0.000 1.968 279 Y CB -1.847 36.679 38.460 0.110 0.000 1.614 279 Y HN 0.870 nan 8.280 nan 0.000 0.619 280 G N -0.638 108.227 108.800 0.110 0.000 2.141 280 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 280 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 280 G C -0.042 174.890 174.900 0.054 0.000 0.982 280 G CA 0.028 45.169 45.100 0.067 0.000 0.662 280 G HN 0.469 nan 8.290 nan 0.000 0.527 281 L N -0.088 121.173 121.223 0.063 0.000 2.312 281 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 281 L C 0.521 177.339 176.870 -0.087 0.000 1.070 281 L CA -0.419 54.428 54.840 0.012 0.000 0.805 281 L CB 1.432 43.527 42.059 0.061 0.000 1.174 281 L HN 0.054 nan 8.230 nan 0.000 0.434 282 K N 1.979 122.314 120.400 -0.108 0.000 2.508 282 K HA 0.363 4.683 4.320 -0.000 0.000 0.260 282 K C -1.226 175.284 176.600 -0.149 0.000 0.949 282 K CA -0.999 55.186 56.287 -0.169 0.000 0.834 282 K CB 2.061 34.512 32.500 -0.081 0.000 1.365 282 K HN 0.593 nan 8.250 nan 0.000 0.437 286 F N 1.445 121.425 119.950 0.050 0.000 2.508 286 F HA 0.925 5.451 4.527 -0.000 0.000 0.325 286 F C -0.408 175.414 175.800 0.035 0.000 1.090 286 F CA -0.715 57.322 58.000 0.062 0.000 0.945 286 F CB 2.091 41.141 39.000 0.083 0.000 1.156 286 F HN 0.634 nan 8.300 nan 0.000 0.463 287 I N 0.158 120.851 120.570 0.205 0.000 2.908 287 I HA 0.517 4.687 4.170 -0.000 0.000 0.300 287 I C -0.442 175.782 176.117 0.178 0.000 1.385 287 I CA -0.747 60.644 61.300 0.152 0.000 1.004 287 I CB 2.092 40.147 38.000 0.093 0.000 1.309 287 I HN 0.634 nan 8.210 nan 0.000 0.449 288 G N 6.134 115.034 108.800 0.166 0.000 2.334 288 G HA2 0.486 4.446 3.960 -0.000 0.000 0.261 288 G HA3 0.486 4.446 3.960 -0.000 0.000 0.261 288 G C -0.996 174.021 174.900 0.195 0.000 1.257 288 G CA 0.078 45.277 45.100 0.165 0.000 0.935 288 G HN 0.470 nan 8.290 nan 0.000 0.480 289 L N 3.248 124.564 121.223 0.155 0.000 2.469 289 L HA 0.365 4.705 4.340 -0.000 0.000 0.256 289 L C -2.517 174.404 176.870 0.085 0.000 1.006 289 L CA -2.271 52.649 54.840 0.132 0.000 0.832 289 L CB 3.261 45.408 42.059 0.147 0.000 1.421 289 L HN 0.276 nan 8.230 nan 0.000 0.410 290 P HA 0.273 nan 4.420 nan 0.000 0.271 290 P C -1.184 176.137 177.300 0.035 0.000 1.220 290 P CA 0.056 63.172 63.100 0.027 0.000 0.768 290 P CB 1.052 32.742 31.700 -0.017 0.000 0.848 291 A N 2.854 125.703 122.820 0.048 0.000 2.532 291 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 291 A C -1.289 176.327 177.584 0.054 0.000 1.143 291 A CA -0.615 51.456 52.037 0.057 0.000 0.728 291 A CB 1.255 20.308 19.000 0.088 0.000 1.317 291 A HN 0.281 nan 8.150 nan 0.000 0.414 292 V N 1.272 121.219 119.914 0.054 0.000 2.384 292 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 292 V C -1.074 175.058 176.094 0.063 0.000 1.020 292 V CA -0.169 62.159 62.300 0.047 0.000 0.850 292 V CB 1.012 32.853 31.823 0.030 0.000 0.987 292 V HN 0.595 nan 8.190 nan 0.000 0.436 293 I N 4.886 125.495 120.570 0.065 0.000 2.321 293 I HA 0.753 4.923 4.170 -0.000 0.000 0.291 293 I C 0.783 176.917 176.117 0.028 0.000 0.998 293 I CA 0.518 61.859 61.300 0.068 0.000 1.227 293 I CB 1.331 39.395 38.000 0.106 0.000 1.368 293 I HN 0.694 nan 8.210 nan 0.000 0.466 294 G N 2.930 111.736 108.800 0.010 0.000 3.022 294 G HA2 0.494 4.454 3.960 -0.000 0.000 0.284 294 G HA3 0.494 4.454 3.960 -0.000 0.000 0.284 294 G C 0.724 175.597 174.900 -0.045 0.000 1.375 294 G CA -0.250 44.837 45.100 -0.022 0.000 0.902 294 G HN 0.646 nan 8.290 nan 0.000 0.538 295 G N -0.629 108.092 108.800 -0.130 0.000 2.527 295 G HA2 0.216 4.176 3.960 -0.000 0.000 0.219 295 G HA3 0.216 4.176 3.960 -0.000 0.000 0.219 295 G C 1.169 176.032 174.900 -0.062 0.000 1.117 295 G CA 1.683 46.631 45.100 -0.253 0.000 0.759 295 G HN 1.180 nan 8.290 nan 0.000 0.556 296 A N -0.528 122.310 122.820 0.029 0.000 2.545 296 A HA 0.611 4.931 4.320 -0.000 0.000 0.277 296 A C 1.504 179.154 177.584 0.109 0.000 1.301 296 A CA 0.931 53.019 52.037 0.085 0.000 0.935 296 A CB -0.449 18.578 19.000 0.046 0.000 1.093 296 A HN 1.589 nan 8.150 nan 0.000 0.519 297 G N 0.265 109.113 108.800 0.079 0.000 2.509 297 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.259 297 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.259 297 G C -0.129 174.809 174.900 0.064 0.000 1.169 297 G CA -0.125 44.911 45.100 -0.107 0.000 0.953 297 G HN 0.467 nan 8.290 nan 0.000 0.563 298 I N 3.070 123.765 120.570 0.208 0.000 2.494 298 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 298 I C 1.055 177.237 176.117 0.109 0.000 1.106 298 I CA 0.480 61.884 61.300 0.172 0.000 1.369 298 I CB -0.235 37.886 38.000 0.201 0.000 1.410 298 I HN 0.556 nan 8.210 nan 0.000 0.523 302 V N 5.703 125.623 119.914 0.010 0.000 2.407 302 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 302 V C -0.437 175.639 176.094 -0.029 0.000 1.018 302 V CA -0.708 61.595 62.300 0.005 0.000 0.842 302 V CB 1.540 33.364 31.823 0.002 0.000 0.996 302 V HN 0.602 nan 8.190 nan 0.000 0.426 303 I N 3.755 124.308 120.570 -0.028 0.000 2.342 303 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 303 I C 0.596 176.657 176.117 -0.095 0.000 1.010 303 I CA 0.152 61.416 61.300 -0.060 0.000 1.308 303 I CB 1.024 38.993 38.000 -0.053 0.000 1.400 303 I HN 0.651 nan 8.210 nan 0.000 0.488 304 E N 6.879 126.977 120.200 -0.170 0.000 2.136 304 E HA 0.325 4.675 4.350 -0.000 0.000 0.246 304 E C -0.739 175.744 176.600 -0.195 0.000 1.017 304 E CA -0.421 55.774 56.400 -0.341 0.000 0.883 304 E CB 0.336 29.729 29.700 -0.512 0.000 1.199 304 E HN 0.528 nan 8.360 nan 0.000 0.447 305 L N 2.483 123.665 121.223 -0.067 0.000 2.483 305 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 305 L C 0.810 177.730 176.870 0.083 0.000 1.220 305 L CA 0.308 55.117 54.840 -0.052 0.000 0.833 305 L CB 0.427 42.332 42.059 -0.257 0.000 1.102 305 L HN 0.536 nan 8.230 nan 0.000 0.490 306 E N 3.121 123.407 120.200 0.143 0.000 2.290 306 E HA 0.312 4.662 4.350 -0.000 0.000 0.277 306 E C -1.243 175.490 176.600 0.221 0.000 1.035 306 E CA -0.476 56.025 56.400 0.168 0.000 0.873 306 E CB 0.695 30.482 29.700 0.144 0.000 1.029 306 E HN 0.380 nan 8.360 nan 0.000 0.419 307 L N 4.374 125.687 121.223 0.150 0.000 2.325 307 L HA 0.347 4.686 4.340 -0.000 0.000 0.278 307 L C 0.403 177.325 176.870 0.085 0.000 1.023 307 L CA -1.261 53.648 54.840 0.114 0.000 0.811 307 L CB 1.216 43.274 42.059 -0.001 0.000 1.249 307 L HN 0.664 nan 8.230 nan 0.000 0.431 308 N N 0.458 119.204 118.700 0.076 0.000 2.366 308 N HA 0.016 4.756 4.740 -0.000 0.000 0.277 308 N C 0.605 176.141 175.510 0.044 0.000 1.275 308 N CA -0.472 52.606 53.050 0.047 0.000 0.964 308 N CB 0.405 38.909 38.487 0.028 0.000 1.167 308 N HN 0.677 nan 8.380 nan 0.000 0.568 309 E N -0.598 119.623 120.200 0.035 0.000 2.033 309 E HA -0.332 4.018 4.350 -0.000 0.000 0.199 309 E C 1.218 177.841 176.600 0.037 0.000 1.011 309 E CA 1.595 58.015 56.400 0.034 0.000 0.815 309 E CB -0.113 29.603 29.700 0.027 0.000 0.755 309 E HN 0.691 nan 8.360 nan 0.000 0.451 310 E N 0.739 120.962 120.200 0.037 0.000 2.085 310 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 310 E C 1.749 178.380 176.600 0.051 0.000 0.994 310 E CA 1.883 58.306 56.400 0.039 0.000 0.801 310 E CB -0.061 29.662 29.700 0.038 0.000 0.743 310 E HN 0.377 nan 8.360 nan 0.000 0.453 311 E N 0.061 120.297 120.200 0.059 0.000 2.106 311 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 311 E C 2.087 178.730 176.600 0.072 0.000 0.984 311 E CA 1.065 57.508 56.400 0.071 0.000 0.806 311 E CB -0.074 29.673 29.700 0.079 0.000 0.750 311 E HN 0.217 nan 8.360 nan 0.000 0.458 312 K N 1.044 121.476 120.400 0.055 0.000 2.057 312 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 312 K C 2.196 178.847 176.600 0.085 0.000 1.050 312 K CA 0.935 57.260 56.287 0.064 0.000 0.935 312 K CB -0.068 32.463 32.500 0.052 0.000 0.715 312 K HN -0.030 nan 8.250 nan 0.000 0.439 313 K N 1.570 122.005 120.400 0.059 0.000 2.002 313 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 313 K C 2.108 178.730 176.600 0.038 0.000 1.048 313 K CA 1.545 57.856 56.287 0.040 0.000 0.930 313 K CB 0.054 32.572 32.500 0.029 0.000 0.714 313 K HN 0.128 nan 8.250 nan 0.000 0.438 314 Q N -0.611 119.219 119.800 0.051 0.000 2.124 314 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 314 Q C 1.972 178.003 176.000 0.050 0.000 0.977 314 Q CA 1.673 57.501 55.803 0.042 0.000 0.850 314 Q CB -0.118 28.651 28.738 0.052 0.000 0.901 314 Q HN 0.352 nan 8.270 nan 0.000 0.429 315 F N 1.155 121.060 119.950 -0.075 0.000 2.186 315 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 315 F C 2.497 178.236 175.800 -0.103 0.000 1.090 315 F CA 1.341 59.270 58.000 -0.118 0.000 1.307 315 F CB 0.165 39.035 39.000 -0.216 0.000 1.019 315 F HN 0.035 nan 8.300 nan 0.000 0.489 316 Q N 1.128 120.905 119.800 -0.038 0.000 2.124 316 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 316 Q C 1.927 177.840 176.000 -0.145 0.000 0.977 316 Q CA 1.965 57.709 55.803 -0.097 0.000 0.850 316 Q CB -0.224 28.507 28.738 -0.012 0.000 0.901 316 Q HN 0.373 nan 8.270 nan 0.000 0.429 317 K N -0.791 119.546 120.400 -0.105 0.000 2.097 317 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 317 K C 2.352 178.864 176.600 -0.146 0.000 1.050 317 K CA 1.192 57.420 56.287 -0.098 0.000 0.938 317 K CB -0.284 32.179 32.500 -0.061 0.000 0.718 317 K HN 0.064 nan 8.250 nan 0.000 0.442 318 S N 0.489 116.062 115.700 -0.212 0.000 2.368 318 S HA -0.103 4.366 4.470 -0.000 0.000 0.225 318 S C 1.975 176.390 174.600 -0.308 0.000 1.030 318 S CA 0.941 58.989 58.200 -0.254 0.000 0.999 318 S CB -0.095 62.913 63.200 -0.320 0.000 0.844 318 S HN 0.063 nan 8.310 nan 0.000 0.459 319 V N 2.153 121.808 119.914 -0.432 0.000 2.358 319 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 319 V C 2.061 178.048 176.094 -0.179 0.000 1.047 319 V CA 1.893 63.988 62.300 -0.340 0.000 1.035 319 V CB -0.661 30.949 31.823 -0.356 0.000 0.658 319 V HN 0.441 nan 8.190 nan 0.000 0.452 320 D N -0.127 120.185 120.400 -0.147 0.000 2.144 320 D HA -0.180 4.459 4.640 -0.000 0.000 0.199 320 D C 1.894 178.144 176.300 -0.083 0.000 0.984 320 D CA 1.560 55.505 54.000 -0.092 0.000 0.834 320 D CB -0.283 40.472 40.800 -0.074 0.000 0.955 320 D HN 0.487 nan 8.370 nan 0.000 0.465 321 D N 0.430 120.771 120.400 -0.097 0.000 2.084 321 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 321 D C 2.028 178.287 176.300 -0.068 0.000 0.990 321 D CA 0.709 54.660 54.000 -0.081 0.000 0.826 321 D CB -0.221 40.525 40.800 -0.090 0.000 0.971 321 D HN 0.029 nan 8.370 nan 0.000 0.453 322 V N 0.093 119.963 119.914 -0.074 0.000 2.515 322 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 322 V C 2.306 178.382 176.094 -0.030 0.000 1.058 322 V CA 1.444 63.718 62.300 -0.043 0.000 1.064 322 V CB -0.351 31.453 31.823 -0.031 0.000 0.675 322 V HN 0.275 nan 8.190 nan 0.000 0.461 323 M N 0.139 119.713 119.600 -0.044 0.000 2.229 323 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 323 M C 1.950 178.235 176.300 -0.024 0.000 1.063 323 M CA 1.688 56.971 55.300 -0.029 0.000 1.114 323 M CB -0.571 32.007 32.600 -0.037 0.000 1.387 323 M HN 0.443 nan 8.290 nan 0.000 0.420 324 A N 0.891 123.691 122.820 -0.033 0.000 2.215 324 A HA -0.075 4.244 4.320 -0.000 0.000 0.208 324 A C 0.866 178.434 177.584 -0.025 0.000 1.296 324 A CA 0.362 52.381 52.037 -0.030 0.000 0.918 324 A CB -1.061 17.917 19.000 -0.037 0.000 0.806 324 A HN 0.599 nan 8.150 nan 0.000 0.490 325 N N 0.256 118.955 118.700 -0.002 0.000 1.925 325 N HA -0.345 4.395 4.740 -0.000 0.000 0.169 325 N C 1.312 176.824 175.510 0.003 0.000 0.576 325 N CA 2.426 55.482 53.050 0.010 0.000 1.243 325 N CB -0.589 37.914 38.487 0.027 0.000 0.806 325 N HN 0.825 nan 8.380 nan 0.000 1.189 326 K N 0.400 120.797 120.400 -0.004 0.000 2.057 326 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 326 K C 2.057 178.650 176.600 -0.011 0.000 1.050 326 K CA 1.373 57.656 56.287 -0.007 0.000 0.935 326 K CB -0.154 32.340 32.500 -0.011 0.000 0.715 326 K HN 0.270 nan 8.250 nan 0.000 0.439 327 A N 0.913 123.724 122.820 -0.016 0.000 1.902 327 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 327 A C 2.229 179.800 177.584 -0.022 0.000 1.181 327 A CA 1.955 53.980 52.037 -0.021 0.000 0.623 327 A CB -0.863 18.122 19.000 -0.025 0.000 0.818 327 A HN 0.285 nan 8.150 nan 0.000 0.443 328 V N -2.309 117.594 119.914 -0.017 0.000 2.427 328 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 328 V C 2.572 178.657 176.094 -0.014 0.000 1.051 328 V CA 1.668 63.958 62.300 -0.017 0.000 1.048 328 V CB -1.611 30.205 31.823 -0.012 0.000 0.666 328 V HN 0.506 nan 8.190 nan 0.000 0.456 329 A N 0.922 123.737 122.820 -0.008 0.000 1.933 329 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 329 A C 2.409 179.987 177.584 -0.011 0.000 1.175 329 A CA 2.309 54.342 52.037 -0.006 0.000 0.628 329 A CB -0.980 18.020 19.000 0.000 0.000 0.814 329 A HN 0.957 nan 8.150 nan 0.000 0.444 330 A N -0.976 121.835 122.820 -0.014 0.000 2.119 330 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 330 A C 2.031 179.602 177.584 -0.023 0.000 1.152 330 A CA 0.965 52.991 52.037 -0.017 0.000 0.708 330 A CB -0.349 18.640 19.000 -0.019 0.000 0.805 330 A HN 0.462 nan 8.150 nan 0.000 0.460 331 L N -0.921 120.286 121.223 -0.026 0.000 2.162 331 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 331 L C 1.789 178.642 176.870 -0.029 0.000 1.086 331 L CA 0.260 55.080 54.840 -0.034 0.000 0.778 331 L CB -0.350 41.683 42.059 -0.042 0.000 0.928 331 L HN 0.577 nan 8.230 nan 0.000 0.446 332 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 332 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481