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 3fky_1_Q DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.306 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.216 109.023 108.800 0.011 0.000 2.258 22 G HA2 -0.312 3.648 3.960 0.001 0.000 0.233 22 G HA3 -0.312 3.648 3.960 0.001 0.000 0.233 22 G C 0.255 175.161 174.900 0.009 0.000 1.006 22 G CA 0.228 45.334 45.100 0.009 0.000 0.620 22 G HN 0.349 nan 8.290 nan 0.000 0.511 23 R N -0.316 120.190 120.500 0.011 0.000 2.553 23 R HA 0.757 5.098 4.340 0.001 0.000 0.263 23 R C -0.251 176.061 176.300 0.020 0.000 1.066 23 R CA -0.684 55.422 56.100 0.009 0.000 1.135 23 R CB 0.753 31.056 30.300 0.005 0.000 1.148 23 R HN 0.146 nan 8.270 nan 0.000 0.558 24 I N 1.525 122.107 120.570 0.020 0.000 2.646 24 I HA 0.394 4.564 4.170 0.001 0.000 0.299 24 I C -0.377 175.767 176.117 0.045 0.000 1.036 24 I CA -0.993 60.329 61.300 0.037 0.000 1.074 24 I CB 1.963 39.982 38.000 0.031 0.000 1.258 24 I HN 0.475 nan 8.210 nan 0.000 0.430 25 I N 4.352 124.967 120.570 0.075 0.000 2.378 25 I HA 0.597 4.767 4.170 0.001 0.000 0.291 25 I C 0.022 176.221 176.117 0.136 0.000 0.992 25 I CA -0.721 60.636 61.300 0.095 0.000 1.154 25 I CB 1.827 39.892 38.000 0.108 0.000 1.315 25 I HN 0.595 nan 8.210 nan 0.000 0.448 26 A N 4.881 127.794 122.820 0.155 0.000 2.273 26 A HA 0.564 4.884 4.320 0.001 0.000 0.315 26 A C -0.526 177.262 177.584 0.340 0.000 1.256 26 A CA -0.485 51.687 52.037 0.225 0.000 0.851 26 A CB 0.929 20.070 19.000 0.235 0.000 1.172 26 A HN 0.697 nan 8.150 nan 0.000 0.508 27 E N 1.875 122.262 120.200 0.312 0.000 2.130 27 E HA 0.438 4.788 4.350 0.001 0.000 0.284 27 E C -1.565 175.250 176.600 0.360 0.000 1.018 27 E CA -0.073 56.533 56.400 0.344 0.000 0.817 27 E CB 0.225 30.074 29.700 0.249 0.000 1.078 27 E HN 0.492 nan 8.360 nan 0.000 0.396 28 Y N 3.061 123.545 120.300 0.305 0.000 2.336 28 Y HA 0.327 4.877 4.550 0.001 0.000 0.335 28 Y C -0.131 175.886 175.900 0.194 0.000 1.046 28 Y CA -0.596 57.698 58.100 0.324 0.000 1.198 28 Y CB 1.042 39.834 38.460 0.553 0.000 1.182 28 Y HN 0.240 nan 8.280 nan 0.000 0.502 29 V N 4.903 124.890 119.914 0.121 0.000 2.495 29 V HA 0.476 4.597 4.120 0.001 0.000 0.298 29 V C -0.729 175.404 176.094 0.065 0.000 1.031 29 V CA -0.993 61.215 62.300 -0.153 0.000 0.871 29 V CB 0.949 32.461 31.823 -0.517 0.000 0.988 29 V HN 0.848 nan 8.190 nan 0.000 0.432 30 W N 4.230 125.381 121.300 -0.249 0.000 3.039 30 W HA 0.874 5.535 4.660 0.001 0.000 0.354 30 W C -1.641 174.654 176.519 -0.372 0.000 1.206 30 W CA -1.226 55.955 57.345 -0.274 0.000 1.134 30 W CB 0.996 30.309 29.460 -0.246 0.000 1.493 30 W HN 0.360 nan 8.180 nan 0.000 0.591 31 I N 3.099 123.541 120.570 -0.214 0.000 2.392 31 I HA 0.225 4.395 4.170 0.001 0.000 0.295 31 I C -0.046 175.941 176.117 -0.217 0.000 0.985 31 I CA -0.742 60.286 61.300 -0.453 0.000 1.221 31 I CB 1.021 38.596 38.000 -0.710 0.000 1.366 31 I HN 0.513 nan 8.210 nan 0.000 0.467 32 D N 4.177 124.373 120.400 -0.340 0.000 2.564 32 D HA 0.198 4.838 4.640 0.001 0.000 0.273 32 D C 0.976 176.894 176.300 -0.637 0.000 1.192 32 D CA -0.684 53.131 54.000 -0.309 0.000 1.080 32 D CB 0.801 41.417 40.800 -0.306 0.000 1.160 32 D HN 0.563 nan 8.370 nan 0.000 0.607 33 G N -1.727 106.586 108.800 -0.812 0.000 3.088 33 G HA2 0.184 4.145 3.960 0.001 0.000 0.212 33 G HA3 0.184 4.145 3.960 0.001 0.000 0.212 33 G C 0.731 175.136 174.900 -0.825 0.000 1.173 33 G CA 0.876 45.000 45.100 -1.627 0.000 0.779 33 G HN 0.760 nan 8.290 nan 0.000 0.540 34 T N -3.603 110.665 114.554 -0.478 0.000 2.708 34 T HA 0.531 4.881 4.350 0.001 0.000 0.256 34 T C 1.281 175.868 174.700 -0.189 0.000 0.946 34 T CA 0.242 62.198 62.100 -0.240 0.000 1.039 34 T CB 1.501 70.273 68.868 -0.160 0.000 1.557 34 T HN 0.061 nan 8.240 nan 0.000 0.576 35 G N 0.579 109.333 108.800 -0.077 0.000 3.518 35 G HA2 0.384 4.345 3.960 0.001 0.000 0.273 35 G HA3 0.384 4.345 3.960 0.001 0.000 0.273 35 G C -0.298 174.614 174.900 0.021 0.000 1.199 35 G CA -0.582 44.522 45.100 0.006 0.000 0.899 35 G HN 0.659 nan 8.290 nan 0.000 0.533 36 N N -0.647 117.990 118.700 -0.105 0.000 2.457 36 N HA 0.620 5.361 4.740 0.001 0.000 0.290 36 N C -0.676 174.674 175.510 -0.267 0.000 1.232 36 N CA -0.826 52.130 53.050 -0.157 0.000 0.852 36 N CB 1.606 39.953 38.487 -0.233 0.000 1.313 36 N HN -0.208 nan 8.380 nan 0.000 0.522 37 L N 0.963 122.016 121.223 -0.283 0.000 2.421 37 L HA 0.534 4.875 4.340 0.001 0.000 0.263 37 L C 0.389 176.923 176.870 -0.561 0.000 1.122 37 L CA -0.131 54.480 54.840 -0.382 0.000 0.804 37 L CB 0.302 42.282 42.059 -0.131 0.000 1.150 37 L HN 0.498 nan 8.230 nan 0.000 0.457 38 R N 0.891 120.821 120.500 -0.951 0.000 2.837 38 R HA 0.736 5.076 4.340 0.001 0.000 0.271 38 R C -0.853 174.637 176.300 -1.351 0.000 0.993 38 R CA -0.647 54.746 56.100 -1.179 0.000 0.931 38 R CB 2.256 31.582 30.300 -1.622 0.000 1.206 38 R HN 0.789 nan 8.270 nan 0.000 0.474 39 S N 0.100 115.277 115.700 -0.872 0.000 2.547 39 S HA 0.650 5.120 4.470 0.001 0.000 0.270 39 S C -1.226 173.312 174.600 -0.103 0.000 1.150 39 S CA -0.991 56.940 58.200 -0.450 0.000 0.850 39 S CB 2.571 65.648 63.200 -0.205 0.000 1.118 39 S HN 0.636 nan 8.310 nan 0.000 0.461 40 K N 0.455 120.950 120.400 0.159 0.000 2.495 40 K HA 0.840 5.160 4.320 0.001 0.000 0.268 40 K C -0.361 176.482 176.600 0.405 0.000 1.008 40 K CA -1.204 55.204 56.287 0.202 0.000 0.882 40 K CB 1.577 34.134 32.500 0.095 0.000 1.443 40 K HN 0.881 nan 8.250 nan 0.000 0.447 41 G N 0.706 109.743 108.800 0.394 0.000 2.481 41 G HA2 0.676 4.637 3.960 0.001 0.000 0.315 41 G HA3 0.676 4.637 3.960 0.001 0.000 0.315 41 G C -1.310 173.777 174.900 0.312 0.000 1.231 41 G CA -1.093 44.233 45.100 0.375 0.000 0.968 41 G HN 0.712 nan 8.290 nan 0.000 0.482 42 R N -0.180 120.387 120.500 0.111 0.000 2.673 42 R HA 0.622 4.962 4.340 0.001 0.000 0.281 42 R C -0.894 175.366 176.300 -0.067 0.000 0.991 42 R CA -0.745 55.283 56.100 -0.120 0.000 0.896 42 R CB 1.239 31.143 30.300 -0.660 0.000 1.201 42 R HN 0.364 nan 8.270 nan 0.000 0.457 43 T N 3.623 118.140 114.554 -0.061 0.000 2.901 43 T HA 0.265 4.615 4.350 0.001 0.000 0.301 43 T C 0.227 174.882 174.700 -0.074 0.000 1.012 43 T CA -0.190 61.887 62.100 -0.039 0.000 1.135 43 T CB 0.401 69.254 68.868 -0.025 0.000 0.936 43 T HN 0.289 nan 8.240 nan 0.000 0.539 44 L N 2.836 124.033 121.223 -0.043 0.000 2.342 44 L HA 0.458 4.798 4.340 0.001 0.000 0.271 44 L C 1.293 178.143 176.870 -0.034 0.000 1.008 44 L CA -1.201 53.608 54.840 -0.052 0.000 0.818 44 L CB 1.652 43.686 42.059 -0.041 0.000 1.296 44 L HN 0.474 nan 8.230 nan 0.000 0.427 45 K N 1.128 121.505 120.400 -0.039 0.000 2.148 45 K HA -0.036 4.285 4.320 0.001 0.000 0.204 45 K C 0.347 176.937 176.600 -0.018 0.000 1.050 45 K CA 1.094 57.364 56.287 -0.027 0.000 0.942 45 K CB 0.076 32.558 32.500 -0.030 0.000 0.724 45 K HN 0.515 nan 8.250 nan 0.000 0.446 46 K N 0.478 120.867 120.400 -0.019 0.000 2.532 46 K HA 0.188 4.508 4.320 0.001 0.000 0.265 46 K C -0.784 175.809 176.600 -0.011 0.000 0.948 46 K CA -0.776 55.504 56.287 -0.013 0.000 0.842 46 K CB 2.165 34.655 32.500 -0.016 0.000 1.392 46 K HN -0.205 nan 8.250 nan 0.000 0.436 47 R N 3.055 123.556 120.500 0.001 0.000 2.566 47 R HA -0.026 4.314 4.340 0.001 0.000 0.273 47 R C -0.255 176.039 176.300 -0.009 0.000 0.981 47 R CA 0.085 56.190 56.100 0.009 0.000 1.091 47 R CB 0.216 30.529 30.300 0.020 0.000 0.924 47 R HN 0.450 nan 8.270 nan 0.000 0.411 48 I N 4.280 124.840 120.570 -0.016 0.000 2.396 48 I HA 0.080 4.251 4.170 0.001 0.000 0.292 48 I C 1.334 177.445 176.117 -0.010 0.000 0.999 48 I CA 0.068 61.319 61.300 -0.082 0.000 1.310 48 I CB 1.540 39.391 38.000 -0.249 0.000 1.404 48 I HN 0.822 nan 8.210 nan 0.000 0.496 49 T N -0.196 114.346 114.554 -0.020 0.000 3.058 49 T HA 0.213 4.563 4.350 0.001 0.000 0.278 49 T C 0.353 175.104 174.700 0.086 0.000 0.974 49 T CA -0.170 61.967 62.100 0.061 0.000 0.893 49 T CB 0.144 69.032 68.868 0.033 0.000 1.138 49 T HN 0.616 nan 8.240 nan 0.000 0.529 50 S N 0.260 115.962 115.700 0.002 0.000 2.552 50 S HA 0.468 4.938 4.470 0.001 0.000 0.272 50 S C 0.663 175.205 174.600 -0.096 0.000 1.150 50 S CA -0.967 57.260 58.200 0.045 0.000 0.849 50 S CB 0.525 63.745 63.200 0.034 0.000 1.113 50 S HN 0.149 nan 8.310 nan 0.000 0.458 51 I N 0.819 121.403 120.570 0.024 0.000 2.300 51 I HA -0.199 3.972 4.170 0.001 0.000 0.252 51 I C 1.592 177.661 176.117 -0.080 0.000 1.119 51 I CA 1.425 62.693 61.300 -0.053 0.000 1.384 51 I CB -0.740 37.305 38.000 0.076 0.000 1.062 51 I HN 0.635 nan 8.210 nan 0.000 0.426 52 D N 1.180 121.554 120.400 -0.044 0.000 2.221 52 D HA -0.186 4.454 4.640 0.001 0.000 0.204 52 D C 2.172 178.439 176.300 -0.055 0.000 0.982 52 D CA 1.235 55.213 54.000 -0.036 0.000 0.857 52 D CB -0.215 40.573 40.800 -0.020 0.000 0.934 52 D HN 0.584 nan 8.370 nan 0.000 0.475 53 Q N -0.187 119.560 119.800 -0.089 0.000 2.435 53 Q HA 0.088 4.428 4.340 0.001 0.000 0.207 53 Q C 0.483 176.428 176.000 -0.091 0.000 0.956 53 Q CA 0.157 55.906 55.803 -0.089 0.000 0.917 53 Q CB 0.306 28.980 28.738 -0.106 0.000 0.997 53 Q HN 0.261 nan 8.270 nan 0.000 0.497 54 L N 3.649 124.807 121.223 -0.108 0.000 2.313 54 L HA 0.241 4.582 4.340 0.001 0.000 0.282 54 L C -1.939 174.948 176.870 0.029 0.000 1.092 54 L CA -1.937 52.870 54.840 -0.056 0.000 0.831 54 L CB 0.216 42.205 42.059 -0.117 0.000 1.159 54 L HN -0.037 nan 8.230 nan 0.000 0.442 55 P HA 0.088 nan 4.420 nan 0.000 0.272 55 P C -0.323 177.067 177.300 0.149 0.000 1.223 55 P CA -0.376 62.751 63.100 0.045 0.000 0.784 55 P CB 0.863 32.528 31.700 -0.058 0.000 0.923 56 E N 0.195 120.471 120.200 0.126 0.000 2.428 56 E HA 0.122 4.472 4.350 0.001 0.000 0.257 56 E C -0.748 176.008 176.600 0.260 0.000 1.197 56 E CA 0.378 56.902 56.400 0.207 0.000 0.974 56 E CB 0.347 30.141 29.700 0.158 0.000 0.976 56 E HN 0.422 nan 8.360 nan 0.000 0.463 57 W N 0.750 122.073 121.300 0.039 0.000 2.874 57 W HA 0.264 4.925 4.660 0.001 0.000 0.403 57 W C -1.476 174.964 176.519 -0.133 0.000 1.144 57 W CA -0.445 56.831 57.345 -0.116 0.000 1.175 57 W CB 0.513 29.749 29.460 -0.373 0.000 1.483 57 W HN 0.687 nan 8.180 nan 0.000 0.591 58 N N 0.674 119.159 118.700 -0.358 0.000 3.020 58 N HA 0.631 5.372 4.740 0.001 0.000 0.248 58 N C -1.506 173.601 175.510 -0.671 0.000 1.480 58 N CA -0.405 52.287 53.050 -0.596 0.000 0.874 58 N CB 2.657 40.673 38.487 -0.784 0.000 1.433 58 N HN 0.445 nan 8.380 nan 0.000 0.530 59 F N -2.285 117.226 119.950 -0.732 0.000 2.779 59 F HA 0.453 4.980 4.527 0.001 0.000 0.316 59 F C -1.308 174.263 175.800 -0.381 0.000 1.164 59 F CA -1.097 56.556 58.000 -0.578 0.000 0.924 59 F CB 0.748 39.355 39.000 -0.655 0.000 1.348 59 F HN 0.273 nan 8.300 nan 0.000 0.467 60 D N 1.061 121.416 120.400 -0.075 0.000 2.402 60 D HA 0.241 4.882 4.640 0.001 0.000 0.235 60 D C 1.279 177.575 176.300 -0.006 0.000 1.226 60 D CA 0.411 54.345 54.000 -0.110 0.000 0.918 60 D CB 1.110 41.897 40.800 -0.023 0.000 1.043 60 D HN 0.861 nan 8.370 nan 0.000 0.506 61 G N 2.309 110.940 108.800 -0.282 0.000 2.498 61 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 61 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 61 G C 1.459 176.373 174.900 0.024 0.000 1.119 61 G CA 0.984 46.022 45.100 -0.103 0.000 0.766 61 G HN 0.537 nan 8.290 nan 0.000 0.552 62 S N 0.001 115.686 115.700 -0.025 0.000 2.461 62 S HA 0.035 4.506 4.470 0.001 0.000 0.228 62 S C 2.103 176.713 174.600 0.018 0.000 1.005 62 S CA 1.285 59.477 58.200 -0.013 0.000 0.942 62 S CB -0.072 63.106 63.200 -0.036 0.000 0.776 62 S HN 0.143 nan 8.310 nan 0.000 0.514 63 S N 1.290 117.018 115.700 0.047 0.000 2.593 63 S HA 0.102 4.573 4.470 0.001 0.000 0.217 63 S C 1.401 176.029 174.600 0.046 0.000 0.966 63 S CA 0.700 58.925 58.200 0.043 0.000 0.914 63 S CB 0.202 63.432 63.200 0.050 0.000 0.776 63 S HN 0.905 nan 8.310 nan 0.000 0.523 64 T N -1.396 113.210 114.554 0.087 0.000 3.170 64 T HA 0.265 4.615 4.350 0.001 0.000 0.288 64 T C 0.248 174.932 174.700 -0.026 0.000 0.992 64 T CA -0.343 61.783 62.100 0.043 0.000 0.909 64 T CB -0.227 68.732 68.868 0.151 0.000 1.133 64 T HN 0.122 nan 8.240 nan 0.000 0.530 65 N N 1.667 120.364 118.700 -0.004 0.000 2.771 65 N HA -0.168 4.573 4.740 0.001 0.000 0.249 65 N C 0.236 175.758 175.510 0.021 0.000 1.069 65 N CA 0.983 54.022 53.050 -0.019 0.000 0.688 65 N CB -1.392 37.044 38.487 -0.085 0.000 0.928 65 N HN 0.837 nan 8.380 nan 0.000 0.551 66 Q N -1.816 118.046 119.800 0.103 0.000 2.101 66 Q HA 0.463 4.803 4.340 0.001 0.000 0.236 66 Q C 0.058 176.122 176.000 0.108 0.000 0.772 66 Q CA 0.537 56.471 55.803 0.219 0.000 0.944 66 Q CB 1.132 30.006 28.738 0.227 0.000 1.171 66 Q HN 0.439 nan 8.270 nan 0.000 0.463 67 A N 0.914 123.746 122.820 0.021 0.000 2.566 67 A HA 0.622 4.942 4.320 0.001 0.000 0.292 67 A C -2.465 175.059 177.584 -0.100 0.000 1.112 67 A CA -1.122 50.873 52.037 -0.069 0.000 0.707 67 A CB 0.983 19.904 19.000 -0.133 0.000 1.302 67 A HN -0.135 nan 8.150 nan 0.000 0.409 68 P HA 0.252 nan 4.420 nan 0.000 0.245 68 P C 0.691 177.853 177.300 -0.231 0.000 1.199 68 P CA 1.177 64.123 63.100 -0.256 0.000 0.807 68 P CB 0.725 32.135 31.700 -0.484 0.000 1.002 69 G N 0.001 108.660 108.800 -0.235 0.000 2.151 69 G HA2 -0.070 3.890 3.960 0.001 0.000 0.156 69 G HA3 -0.070 3.890 3.960 0.001 0.000 0.156 69 G C -0.182 174.757 174.900 0.065 0.000 1.017 69 G CA -0.115 44.957 45.100 -0.047 0.000 0.686 69 G HN 0.677 nan 8.290 nan 0.000 0.503 74 I N 1.986 122.066 120.570 -0.817 0.000 2.707 74 I HA 0.498 4.669 4.170 0.001 0.000 0.309 74 I C -0.450 175.137 176.117 -0.884 0.000 1.001 74 I CA -0.649 60.197 61.300 -0.758 0.000 1.129 74 I CB 1.161 38.673 38.000 -0.814 0.000 1.308 74 I HN 0.158 nan 8.210 nan 0.000 0.466 75 Y N 3.973 124.079 120.300 -0.323 0.000 2.420 75 Y HA 0.629 5.179 4.550 0.001 0.000 0.334 75 Y C -0.516 175.371 175.900 -0.022 0.000 1.094 75 Y CA -0.675 57.334 58.100 -0.152 0.000 1.126 75 Y CB 1.238 39.662 38.460 -0.060 0.000 1.217 75 Y HN 0.201 nan 8.280 nan 0.000 0.462 76 L N 3.537 124.861 121.223 0.169 0.000 2.294 76 L HA 0.460 4.800 4.340 0.001 0.000 0.283 76 L C -0.595 176.450 176.870 0.292 0.000 1.015 76 L CA -0.570 54.399 54.840 0.214 0.000 0.831 76 L CB 1.020 43.193 42.059 0.189 0.000 1.217 76 L HN 0.464 nan 8.230 nan 0.000 0.420 77 K N 4.859 125.422 120.400 0.273 0.000 2.292 77 K HA 0.361 4.681 4.320 0.001 0.000 0.270 77 K C -2.403 174.307 176.600 0.183 0.000 1.062 77 K CA -1.765 54.634 56.287 0.187 0.000 0.916 77 K CB 1.136 33.667 32.500 0.052 0.000 1.166 77 K HN 0.154 nan 8.250 nan 0.000 0.458 78 P HA -0.114 nan 4.420 nan 0.000 0.264 78 P C -0.048 177.300 177.300 0.081 0.000 1.183 78 P CA 0.138 63.279 63.100 0.068 0.000 0.763 78 P CB 0.886 32.596 31.700 0.017 0.000 0.807 79 V N 2.015 121.983 119.914 0.090 0.000 3.251 79 V HA 0.442 4.563 4.120 0.001 0.000 0.239 79 V C 0.477 176.632 176.094 0.102 0.000 1.332 79 V CA 1.234 63.603 62.300 0.115 0.000 1.224 79 V CB 0.475 32.389 31.823 0.152 0.000 1.004 79 V HN 0.675 nan 8.190 nan 0.000 0.464 80 A N -0.100 122.777 122.820 0.095 0.000 2.606 80 A HA 0.829 5.150 4.320 0.001 0.000 0.293 80 A C -1.809 175.772 177.584 -0.004 0.000 1.082 80 A CA -0.408 51.630 52.037 0.001 0.000 0.685 80 A CB 1.729 20.730 19.000 0.002 0.000 1.284 80 A HN 0.605 nan 8.150 nan 0.000 0.408 81 Y N -1.532 118.492 120.300 -0.461 0.000 2.571 81 Y HA 0.853 5.403 4.550 0.001 0.000 0.341 81 Y C -1.677 173.869 175.900 -0.589 0.000 1.076 81 Y CA -1.626 56.278 58.100 -0.326 0.000 1.029 81 Y CB 0.786 39.155 38.460 -0.152 0.000 1.308 81 Y HN 0.708 nan 8.280 nan 0.000 0.461 82 Y N 0.336 120.642 120.300 0.010 0.000 2.625 82 Y HA 0.664 5.215 4.550 0.001 0.000 0.338 82 Y C -2.735 173.244 175.900 0.132 0.000 1.123 82 Y CA -3.044 55.042 58.100 -0.023 0.000 1.046 82 Y CB 1.933 40.454 38.460 0.102 0.000 1.299 82 Y HN 0.383 nan 8.280 nan 0.000 0.464 83 P HA -0.037 nan 4.420 nan 0.000 0.268 83 P C -0.679 176.870 177.300 0.416 0.000 1.204 83 P CA 0.130 63.382 63.100 0.255 0.000 0.768 83 P CB 0.551 32.235 31.700 -0.026 0.000 0.842 84 D N 4.793 125.427 120.400 0.391 0.000 2.338 84 D HA 0.063 4.703 4.640 0.001 0.000 0.255 84 D C -1.533 174.808 176.300 0.069 0.000 1.237 84 D CA -1.933 52.264 54.000 0.328 0.000 0.883 84 D CB 0.719 41.711 40.800 0.318 0.000 1.087 84 D HN 0.147 nan 8.370 nan 0.000 0.485 85 P HA -0.041 nan 4.420 nan 0.000 0.223 85 P C 0.877 177.648 177.300 -0.882 0.000 1.151 85 P CA 0.793 63.325 63.100 -0.947 0.000 0.787 85 P CB 0.073 30.964 31.700 -1.349 0.000 0.788 86 F N -0.502 119.321 119.950 -0.210 0.000 2.188 86 F HA 0.149 4.676 4.527 0.001 0.000 0.289 86 F C 2.466 178.216 175.800 -0.083 0.000 1.082 86 F CA 0.748 58.669 58.000 -0.133 0.000 1.282 86 F CB -0.791 38.182 39.000 -0.045 0.000 1.060 86 F HN -0.314 nan 8.300 nan 0.000 0.493 87 R N 0.358 120.961 120.500 0.172 0.000 2.193 87 R HA 0.089 4.429 4.340 0.001 0.000 0.213 87 R C 0.626 176.960 176.300 0.057 0.000 1.055 87 R CA 0.139 56.310 56.100 0.119 0.000 0.995 87 R CB -0.132 30.263 30.300 0.159 0.000 0.893 87 R HN 0.249 nan 8.270 nan 0.000 0.459 88 R N -1.416 119.088 120.500 0.007 0.000 3.493 88 R HA -0.295 4.045 4.340 0.001 0.000 0.605 88 R C 0.861 177.238 176.300 0.128 0.000 0.241 88 R CA 1.044 57.159 56.100 0.026 0.000 1.865 88 R CB -1.486 28.754 30.300 -0.100 0.000 0.883 88 R HN 0.490 nan 8.270 nan 0.000 0.616 89 G N -0.157 108.729 108.800 0.144 0.000 2.552 89 G HA2 -0.318 3.642 3.960 0.001 0.000 0.265 89 G HA3 -0.318 3.642 3.960 0.001 0.000 0.265 89 G C -0.115 174.863 174.900 0.130 0.000 1.234 89 G CA 0.636 45.804 45.100 0.114 0.000 0.944 89 G HN 0.705 nan 8.290 nan 0.000 0.568 90 D N 1.847 122.306 120.400 0.098 0.000 2.325 90 D HA 0.113 4.753 4.640 0.001 0.000 0.225 90 D C 0.952 177.321 176.300 0.116 0.000 1.096 90 D CA -0.044 54.013 54.000 0.095 0.000 0.844 90 D CB -0.254 40.586 40.800 0.066 0.000 0.925 90 D HN 0.298 nan 8.370 nan 0.000 0.513 91 N N 1.228 120.008 118.700 0.134 0.000 2.482 91 N HA 0.177 4.917 4.740 0.001 0.000 0.260 91 N C 0.288 175.921 175.510 0.204 0.000 1.236 91 N CA 0.077 53.218 53.050 0.153 0.000 0.938 91 N CB 1.790 40.367 38.487 0.149 0.000 1.128 91 N HN 0.197 nan 8.380 nan 0.000 0.448 92 I N -1.414 119.288 120.570 0.219 0.000 2.894 92 I HA 0.412 4.582 4.170 0.001 0.000 0.302 92 I C -1.455 174.833 176.117 0.286 0.000 1.188 92 I CA -0.787 60.676 61.300 0.272 0.000 1.014 92 I CB 2.096 40.261 38.000 0.275 0.000 1.242 92 I HN 0.023 nan 8.210 nan 0.000 0.430 93 V N 6.301 126.423 119.914 0.346 0.000 2.398 93 V HA 0.428 4.548 4.120 0.001 0.000 0.286 93 V C -0.131 176.108 176.094 0.242 0.000 1.026 93 V CA -0.560 61.920 62.300 0.300 0.000 0.868 93 V CB 1.567 33.634 31.823 0.407 0.000 0.982 93 V HN 0.520 nan 8.190 nan 0.000 0.443 94 V N 6.082 126.027 119.914 0.052 0.000 2.334 94 V HA 0.343 4.463 4.120 0.001 0.000 0.281 94 V C -0.234 175.812 176.094 -0.079 0.000 1.016 94 V CA -0.601 61.645 62.300 -0.090 0.000 0.832 94 V CB 1.552 33.032 31.823 -0.571 0.000 0.999 94 V HN 0.677 nan 8.190 nan 0.000 0.439 95 L N 5.865 127.125 121.223 0.061 0.000 2.369 95 L HA 0.676 5.016 4.340 0.001 0.000 0.279 95 L C 0.426 177.347 176.870 0.085 0.000 1.108 95 L CA 0.307 55.200 54.840 0.088 0.000 0.852 95 L CB 0.379 42.555 42.059 0.195 0.000 1.169 95 L HN 0.742 nan 8.230 nan 0.000 0.452 96 A N 4.859 127.754 122.820 0.125 0.000 2.330 96 A HA 0.895 5.216 4.320 0.001 0.000 0.327 96 A C -0.311 177.390 177.584 0.194 0.000 1.155 96 A CA -0.199 51.947 52.037 0.181 0.000 0.803 96 A CB 1.048 20.218 19.000 0.283 0.000 1.208 96 A HN 1.011 nan 8.150 nan 0.000 0.477 97 A N 0.635 123.578 122.820 0.205 0.000 2.293 97 A HA 0.552 4.872 4.320 0.001 0.000 0.302 97 A C -0.158 177.540 177.584 0.190 0.000 1.119 97 A CA -0.319 51.819 52.037 0.169 0.000 0.823 97 A CB 0.214 19.343 19.000 0.215 0.000 1.097 97 A HN 0.964 nan 8.150 nan 0.000 0.491 98 C N 1.541 120.850 119.300 0.014 0.000 2.285 98 C HA 0.572 5.033 4.460 0.001 0.000 0.335 98 C C -0.640 174.241 174.990 -0.181 0.000 1.267 98 C CA -0.218 58.813 59.018 0.023 0.000 1.762 98 C CB -1.856 25.927 27.740 0.072 0.000 2.365 98 C HN 0.677 nan 8.230 nan 0.000 0.527 99 Y N 2.652 122.964 120.300 0.020 0.000 2.409 99 Y HA 0.350 4.900 4.550 0.001 0.000 0.343 99 Y C 0.762 176.670 175.900 0.012 0.000 0.973 99 Y CA -0.672 57.424 58.100 -0.007 0.000 1.064 99 Y CB 1.002 39.441 38.460 -0.035 0.000 1.207 99 Y HN 0.626 nan 8.280 nan 0.000 0.452 100 N N 2.326 121.080 118.700 0.091 0.000 2.326 100 N HA -0.064 4.676 4.740 0.001 0.000 0.239 100 N C 0.803 176.362 175.510 0.081 0.000 1.301 100 N CA 0.070 53.158 53.050 0.062 0.000 0.909 100 N CB 0.480 38.972 38.487 0.008 0.000 1.156 100 N HN 0.757 nan 8.380 nan 0.000 0.462 101 N N 0.680 119.425 118.700 0.075 0.000 2.519 101 N HA -0.149 4.591 4.740 0.001 0.000 0.186 101 N C -0.020 175.446 175.510 -0.074 0.000 1.062 101 N CA 0.815 53.850 53.050 -0.026 0.000 0.910 101 N CB -0.193 38.327 38.487 0.054 0.000 0.958 101 N HN 0.424 nan 8.380 nan 0.000 0.445 102 D N 0.673 121.054 120.400 -0.031 0.000 2.178 102 D HA -0.026 4.614 4.640 0.001 0.000 0.201 102 D C 1.647 177.918 176.300 -0.048 0.000 0.980 102 D CA 1.783 55.763 54.000 -0.033 0.000 0.842 102 D CB -0.437 40.356 40.800 -0.013 0.000 0.948 102 D HN 0.539 nan 8.370 nan 0.000 0.472 103 G N -0.064 108.714 108.800 -0.037 0.000 2.195 103 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 103 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 103 G C 0.532 175.475 174.900 0.072 0.000 0.990 103 G CA 0.393 45.472 45.100 -0.035 0.000 0.639 103 G HN 0.504 nan 8.290 nan 0.000 0.514 104 T N 0.518 115.107 114.554 0.059 0.000 2.913 104 T HA 0.544 4.895 4.350 0.001 0.000 0.297 104 T C -2.581 172.141 174.700 0.037 0.000 1.029 104 T CA -1.344 60.785 62.100 0.050 0.000 1.104 104 T CB 1.830 70.701 68.868 0.005 0.000 0.964 104 T HN 0.087 nan 8.240 nan 0.000 0.532 105 P HA 0.178 nan 4.420 nan 0.000 0.271 105 P C 0.208 177.373 177.300 -0.225 0.000 1.233 105 P CA -0.319 62.518 63.100 -0.439 0.000 0.764 105 P CB 0.117 31.594 31.700 -0.372 0.000 0.825 106 N N 3.240 121.810 118.700 -0.216 0.000 2.187 106 N HA -0.167 4.573 4.740 0.001 0.000 0.236 106 N C 1.259 176.706 175.510 -0.104 0.000 1.244 106 N CA 0.695 53.688 53.050 -0.095 0.000 0.850 106 N CB 0.486 38.962 38.487 -0.018 0.000 1.090 106 N HN 0.220 nan 8.380 nan 0.000 0.450 107 K N 0.932 121.246 120.400 -0.144 0.000 2.077 107 K HA -0.231 4.090 4.320 0.001 0.000 0.213 107 K C 0.883 177.229 176.600 -0.424 0.000 1.051 107 K CA 1.796 57.863 56.287 -0.366 0.000 0.929 107 K CB -0.317 31.738 32.500 -0.743 0.000 0.715 107 K HN 0.553 nan 8.250 nan 0.000 0.451 108 F N 0.200 120.081 119.950 -0.115 0.000 2.693 108 F HA 0.117 4.645 4.527 0.001 0.000 0.303 108 F C 0.615 176.112 175.800 -0.506 0.000 1.097 108 F CA -0.593 57.212 58.000 -0.325 0.000 1.330 108 F CB -0.004 38.868 39.000 -0.213 0.000 1.067 108 F HN -0.087 nan 8.300 nan 0.000 0.565 109 N N 0.852 119.434 118.700 -0.196 0.000 2.437 109 N HA 0.014 4.755 4.740 0.001 0.000 0.243 109 N C 0.210 175.699 175.510 -0.035 0.000 1.041 109 N CA 0.217 53.143 53.050 -0.207 0.000 0.940 109 N CB 0.100 38.409 38.487 -0.296 0.000 1.133 109 N HN 0.151 nan 8.380 nan 0.000 0.506 110 H N 2.138 121.205 119.070 -0.005 0.000 2.594 110 H HA 0.162 4.719 4.556 0.001 0.000 0.279 110 H C 1.473 176.754 175.328 -0.078 0.000 1.042 110 H CA -0.105 55.964 56.048 0.036 0.000 1.177 110 H CB 0.457 30.321 29.762 0.170 0.000 1.524 110 H HN 0.564 nan 8.280 nan 0.000 0.537 111 R N 0.233 120.563 120.500 -0.283 0.000 2.073 111 R HA -0.140 4.200 4.340 0.001 0.000 0.229 111 R C 1.877 178.097 176.300 -0.134 0.000 1.120 111 R CA 1.246 56.955 56.100 -0.652 0.000 0.967 111 R CB -0.024 29.748 30.300 -0.879 0.000 0.862 111 R HN 0.258 nan 8.270 nan 0.000 0.436 112 H N 0.435 119.446 119.070 -0.098 0.000 2.290 112 H HA -0.139 4.418 4.556 0.001 0.000 0.298 112 H C 1.890 177.243 175.328 0.042 0.000 1.087 112 H CA 2.286 58.348 56.048 0.023 0.000 1.291 112 H CB -0.114 29.678 29.762 0.050 0.000 1.369 112 H HN 0.256 nan 8.280 nan 0.000 0.492 113 E N 0.197 120.422 120.200 0.043 0.000 2.049 113 E HA -0.196 4.154 4.350 0.001 0.000 0.198 113 E C 2.310 178.871 176.600 -0.065 0.000 1.007 113 E CA 1.648 58.038 56.400 -0.016 0.000 0.809 113 E CB -0.681 29.044 29.700 0.042 0.000 0.749 113 E HN 0.558 nan 8.360 nan 0.000 0.450 114 A N 0.702 123.515 122.820 -0.012 0.000 1.908 114 A HA -0.109 4.211 4.320 0.001 0.000 0.218 114 A C 2.461 179.992 177.584 -0.087 0.000 1.181 114 A CA 2.311 54.305 52.037 -0.072 0.000 0.627 114 A CB -1.165 17.940 19.000 0.174 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.445 115 A N 0.054 122.934 122.820 0.100 0.000 1.903 115 A HA -0.270 4.050 4.320 0.001 0.000 0.219 115 A C 2.076 179.697 177.584 0.062 0.000 1.191 115 A CA 2.154 54.304 52.037 0.188 0.000 0.638 115 A CB -0.601 18.448 19.000 0.082 0.000 0.823 115 A HN 0.592 nan 8.150 nan 0.000 0.451 116 K N -0.681 119.663 120.400 -0.093 0.000 2.015 116 K HA -0.210 4.111 4.320 0.001 0.000 0.216 116 K C 1.913 178.493 176.600 -0.035 0.000 1.052 116 K CA 1.852 58.089 56.287 -0.084 0.000 0.937 116 K CB -0.568 31.860 32.500 -0.119 0.000 0.719 116 K HN 0.459 nan 8.250 nan 0.000 0.446 117 L N -0.150 121.016 121.223 -0.095 0.000 2.012 117 L HA -0.208 4.133 4.340 0.001 0.000 0.210 117 L C 2.386 179.290 176.870 0.056 0.000 1.073 117 L CA 1.331 56.135 54.840 -0.061 0.000 0.748 117 L CB -0.396 41.535 42.059 -0.213 0.000 0.891 117 L HN 0.096 nan 8.230 nan 0.000 0.431 118 F N -0.391 119.676 119.950 0.194 0.000 2.171 118 F HA -0.188 4.339 4.527 0.001 0.000 0.300 118 F C 2.518 178.409 175.800 0.152 0.000 1.090 118 F CA 0.970 59.094 58.000 0.206 0.000 1.293 118 F CB -1.227 37.898 39.000 0.207 0.000 1.013 118 F HN 0.029 nan 8.300 nan 0.000 0.486 119 A N 0.069 123.044 122.820 0.259 0.000 1.898 119 A HA -0.003 4.317 4.320 0.001 0.000 0.216 119 A C 2.472 180.104 177.584 0.081 0.000 1.181 119 A CA 1.676 53.803 52.037 0.150 0.000 0.620 119 A CB -1.292 17.764 19.000 0.094 0.000 0.819 119 A HN 0.287 nan 8.150 nan 0.000 0.442 120 A N -0.777 122.057 122.820 0.023 0.000 1.865 120 A HA -0.200 4.120 4.320 0.001 0.000 0.217 120 A C 1.739 179.214 177.584 -0.181 0.000 1.191 120 A CA 1.495 53.453 52.037 -0.132 0.000 0.623 120 A CB -0.876 17.968 19.000 -0.259 0.000 0.826 120 A HN 0.668 nan 8.150 nan 0.000 0.444 121 H N -0.578 118.549 119.070 0.094 0.000 2.610 121 H HA 0.177 4.734 4.556 0.001 0.000 0.302 121 H C 1.076 176.473 175.328 0.116 0.000 1.063 121 H CA 0.188 56.294 56.048 0.097 0.000 1.159 121 H CB 0.055 29.883 29.762 0.109 0.000 1.427 121 H HN 0.564 nan 8.280 nan 0.000 0.553 122 K N 0.540 121.046 120.400 0.177 0.000 2.127 122 K HA -0.199 4.121 4.320 0.001 0.000 0.212 122 K C 1.240 177.909 176.600 0.115 0.000 1.050 122 K CA 1.848 58.225 56.287 0.149 0.000 0.929 122 K CB 0.187 32.748 32.500 0.103 0.000 0.715 122 K HN 0.259 nan 8.250 nan 0.000 0.457 123 D N 0.364 120.819 120.400 0.090 0.000 2.178 123 D HA -0.131 4.509 4.640 0.001 0.000 0.201 123 D C 1.652 177.975 176.300 0.037 0.000 0.980 123 D CA 1.088 55.120 54.000 0.054 0.000 0.842 123 D CB -0.059 40.764 40.800 0.038 0.000 0.948 123 D HN 0.254 nan 8.370 nan 0.000 0.472 124 E N 0.514 120.755 120.200 0.069 0.000 2.204 124 E HA -0.063 4.288 4.350 0.001 0.000 0.194 124 E C -0.274 176.302 176.600 -0.040 0.000 0.989 124 E CA 0.249 56.657 56.400 0.013 0.000 0.824 124 E CB 0.012 29.741 29.700 0.048 0.000 0.756 124 E HN 0.260 nan 8.360 nan 0.000 0.477 125 E N 0.353 120.568 120.200 0.025 0.000 2.291 125 E HA -0.221 4.129 4.350 0.001 0.000 0.181 125 E C -0.717 175.838 176.600 -0.076 0.000 1.480 125 E CA 0.130 56.540 56.400 0.016 0.000 0.674 125 E CB -1.784 27.876 29.700 -0.066 0.000 1.108 125 E HN 0.383 nan 8.360 nan 0.000 0.357 126 I N -0.593 119.984 120.570 0.012 0.000 2.648 126 I HA 0.158 4.329 4.170 0.001 0.000 0.284 126 I C 0.622 176.707 176.117 -0.053 0.000 1.153 126 I CA 0.155 61.369 61.300 -0.144 0.000 1.426 126 I CB 0.219 38.105 38.000 -0.191 0.000 1.381 126 I HN 0.071 nan 8.210 nan 0.000 0.571 127 W N 5.604 126.599 121.300 -0.508 0.000 2.666 127 W HA 0.603 5.263 4.660 0.001 0.000 0.334 127 W C -0.802 175.337 176.519 -0.633 0.000 1.051 127 W CA -1.031 56.056 57.345 -0.429 0.000 1.224 127 W CB 1.098 30.436 29.460 -0.203 0.000 1.405 127 W HN 0.186 nan 8.180 nan 0.000 0.513 128 F N 0.915 120.932 119.950 0.112 0.000 2.577 128 F HA 0.771 5.299 4.527 0.001 0.000 0.318 128 F C 0.692 176.455 175.800 -0.062 0.000 1.065 128 F CA -1.446 56.561 58.000 0.011 0.000 0.929 128 F CB 2.164 41.165 39.000 0.002 0.000 1.237 128 F HN 0.316 nan 8.300 nan 0.000 0.468 129 G N 2.798 111.665 108.800 0.112 0.000 2.737 129 G HA2 0.624 4.584 3.960 0.001 0.000 0.290 129 G HA3 0.624 4.584 3.960 0.001 0.000 0.290 129 G C -1.603 173.292 174.900 -0.008 0.000 1.482 129 G CA -0.571 44.527 45.100 -0.003 0.000 1.017 129 G HN 0.519 nan 8.290 nan 0.000 0.529 130 L N 1.418 122.619 121.223 -0.038 0.000 2.322 130 L HA 0.513 4.854 4.340 0.001 0.000 0.279 130 L C -0.032 176.767 176.870 -0.118 0.000 1.036 130 L CA -0.768 54.023 54.840 -0.083 0.000 0.807 130 L CB 2.098 44.070 42.059 -0.146 0.000 1.226 130 L HN 0.505 nan 8.230 nan 0.000 0.433 131 E N 2.389 122.518 120.200 -0.120 0.000 2.173 131 E HA 0.174 4.524 4.350 0.001 0.000 0.249 131 E C -0.880 175.570 176.600 -0.251 0.000 0.923 131 E CA -0.533 55.766 56.400 -0.168 0.000 0.754 131 E CB 1.487 31.115 29.700 -0.120 0.000 1.177 131 E HN 0.310 nan 8.360 nan 0.000 0.430 132 Q N 3.016 122.554 119.800 -0.436 0.000 2.323 132 Q HA 0.075 4.415 4.340 0.001 0.000 0.257 132 Q C -0.805 175.054 176.000 -0.235 0.000 1.022 132 Q CA 0.295 55.823 55.803 -0.458 0.000 0.919 132 Q CB 0.491 28.646 28.738 -0.973 0.000 1.220 132 Q HN 0.327 nan 8.270 nan 0.000 0.427 133 E N 3.517 123.678 120.200 -0.065 0.000 2.242 133 E HA 0.443 4.794 4.350 0.001 0.000 0.275 133 E C -1.053 175.621 176.600 0.122 0.000 1.002 133 E CA -0.706 55.689 56.400 -0.008 0.000 0.841 133 E CB 1.078 30.734 29.700 -0.074 0.000 1.109 133 E HN 0.661 nan 8.360 nan 0.000 0.394 134 Y N -1.982 118.261 120.300 -0.096 0.000 2.655 134 Y HA 0.678 5.228 4.550 0.001 0.000 0.336 134 Y C -0.856 174.980 175.900 -0.106 0.000 1.154 134 Y CA -1.157 56.803 58.100 -0.232 0.000 1.055 134 Y CB 1.489 39.639 38.460 -0.516 0.000 1.295 134 Y HN 0.200 nan 8.280 nan 0.000 0.465 135 T N 2.555 117.093 114.554 -0.026 0.000 2.916 135 T HA 0.527 4.877 4.350 0.001 0.000 0.298 135 T C -0.851 173.900 174.700 0.086 0.000 1.031 135 T CA -0.735 61.351 62.100 -0.023 0.000 0.993 135 T CB 1.390 70.277 68.868 0.033 0.000 1.045 135 T HN 0.627 nan 8.240 nan 0.000 0.454 136 L N 2.677 123.878 121.223 -0.037 0.000 2.375 136 L HA 0.679 5.020 4.340 0.001 0.000 0.271 136 L C -0.891 175.886 176.870 -0.155 0.000 1.107 136 L CA -0.604 54.226 54.840 -0.016 0.000 0.806 136 L CB 0.609 42.642 42.059 -0.043 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.499 119.408 119.950 -0.072 0.000 2.601 137 F HA 0.271 4.798 4.527 0.000 0.000 0.309 137 F C 0.181 176.025 175.800 0.073 0.000 1.089 137 F CA -0.972 57.000 58.000 -0.047 0.000 0.940 137 F CB 1.715 40.653 39.000 -0.102 0.000 1.273 137 F HN 0.399 nan 8.300 nan 0.000 0.450 138 D N 1.444 121.992 120.400 0.246 0.000 2.429 138 D HA -0.017 4.623 4.640 0.001 0.000 0.233 138 D C 1.217 177.590 176.300 0.123 0.000 1.202 138 D CA 0.369 54.501 54.000 0.220 0.000 0.879 138 D CB 0.537 41.457 40.800 0.201 0.000 1.212 138 D HN 0.364 nan 8.370 nan 0.000 0.465 139 M N 0.940 120.536 119.600 -0.008 0.000 2.446 139 M HA -0.157 4.323 4.480 0.001 0.000 0.263 139 M C 0.625 176.723 176.300 -0.337 0.000 1.066 139 M CA 1.248 56.407 55.300 -0.235 0.000 1.087 139 M CB -0.536 31.804 32.600 -0.432 0.000 1.406 139 M HN 0.432 nan 8.290 nan 0.000 0.459 140 Y N -0.365 119.961 120.300 0.043 0.000 2.571 140 Y HA 0.145 4.696 4.550 0.001 0.000 0.275 140 Y C 0.310 176.230 175.900 0.032 0.000 1.179 140 Y CA -0.909 57.203 58.100 0.021 0.000 1.242 140 Y CB -0.140 38.321 38.460 0.003 0.000 1.126 140 Y HN 0.252 nan 8.280 nan 0.000 0.524 141 D N 0.501 120.999 120.400 0.163 0.000 2.945 141 D HA -0.179 4.462 4.640 0.001 0.000 0.225 141 D C -1.044 175.427 176.300 0.284 0.000 1.158 141 D CA 1.077 55.178 54.000 0.167 0.000 0.805 141 D CB -0.748 40.071 40.800 0.031 0.000 1.098 141 D HN 0.387 nan 8.370 nan 0.000 0.426 142 D N -0.427 120.107 120.400 0.224 0.000 2.269 142 D HA 0.345 4.986 4.640 0.001 0.000 0.244 142 D C 0.714 176.825 176.300 -0.316 0.000 0.992 142 D CA -0.647 53.361 54.000 0.013 0.000 0.894 142 D CB 1.754 42.521 40.800 -0.056 0.000 1.248 142 D HN -0.213 nan 8.370 nan 0.000 0.468 143 V N 1.918 121.324 119.914 -0.846 0.000 2.644 143 V HA -0.194 3.926 4.120 0.001 0.000 0.305 143 V C 0.213 175.765 176.094 -0.903 0.000 1.053 143 V CA 0.324 61.726 62.300 -1.496 0.000 1.186 143 V CB -0.515 29.953 31.823 -2.258 0.000 0.895 143 V HN 0.445 nan 8.190 nan 0.000 0.490 144 Y N 4.583 124.395 120.300 -0.813 0.000 2.677 144 Y HA 0.393 4.943 4.550 0.001 0.000 0.335 144 Y C 1.301 176.974 175.900 -0.378 0.000 1.162 144 Y CA 1.237 59.096 58.100 -0.402 0.000 1.483 144 Y CB 0.204 38.525 38.460 -0.231 0.000 1.209 144 Y HN 0.961 nan 8.280 nan 0.000 0.528 145 G N 3.566 111.890 108.800 -0.793 0.000 2.199 145 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 145 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 145 G C -0.227 174.454 174.900 -0.365 0.000 0.982 145 G CA -0.125 44.607 45.100 -0.613 0.000 0.632 145 G HN 0.606 nan 8.290 nan 0.000 0.529 146 W N 1.931 122.843 121.300 -0.646 0.000 2.210 146 W HA 0.544 5.204 4.660 0.000 0.000 0.330 146 W C -1.503 174.816 176.519 -0.333 0.000 1.334 146 W CA -1.864 55.175 57.345 -0.510 0.000 1.227 146 W CB -0.479 28.654 29.460 -0.544 0.000 1.178 146 W HN -0.007 nan 8.180 nan 0.000 0.560 147 P HA -0.151 nan 4.420 nan 0.000 0.264 147 P C -0.428 176.820 177.300 -0.086 0.000 1.156 147 P CA 0.653 63.704 63.100 -0.082 0.000 0.756 147 P CB 0.299 31.947 31.700 -0.088 0.000 0.764 148 K N 2.735 123.090 120.400 -0.075 0.000 2.363 148 K HA 0.290 4.610 4.320 0.001 0.000 0.289 148 K C 1.370 177.920 176.600 -0.084 0.000 1.063 148 K CA 0.304 56.540 56.287 -0.084 0.000 0.967 148 K CB -0.436 32.019 32.500 -0.074 0.000 0.987 148 K HN 0.792 nan 8.250 nan 0.000 0.473 149 G N 2.380 111.117 108.800 -0.105 0.000 2.245 149 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 149 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 149 G C 0.506 175.327 174.900 -0.131 0.000 0.985 149 G CA 0.175 45.215 45.100 -0.100 0.000 0.625 149 G HN 0.851 nan 8.290 nan 0.000 0.536 150 G N -1.342 107.364 108.800 -0.157 0.000 3.175 150 G HA2 0.705 4.666 3.960 0.001 0.000 0.153 150 G HA3 0.705 4.666 3.960 0.001 0.000 0.153 150 G C -0.918 173.726 174.900 -0.426 0.000 1.216 150 G CA -0.693 44.308 45.100 -0.165 0.000 0.943 150 G HN 0.483 nan 8.290 nan 0.000 0.611 151 Y N 0.192 120.456 120.300 -0.061 0.000 2.562 151 Y HA 0.491 5.042 4.550 0.000 0.000 0.345 151 Y C -1.930 173.777 175.900 -0.323 0.000 1.045 151 Y CA -1.538 56.417 58.100 -0.240 0.000 1.028 151 Y CB 2.204 40.642 38.460 -0.037 0.000 1.297 151 Y HN 0.355 nan 8.280 nan 0.000 0.463 152 P HA 0.241 nan 4.420 nan 0.000 0.282 152 P C -0.441 176.886 177.300 0.045 0.000 1.286 152 P CA -0.330 62.606 63.100 -0.273 0.000 0.777 152 P CB 0.473 31.813 31.700 -0.599 0.000 1.184 153 A N 0.450 123.370 122.820 0.165 0.000 2.455 153 A HA 0.323 4.643 4.320 0.001 0.000 0.244 153 A C -1.983 175.768 177.584 0.278 0.000 1.099 153 A CA -0.641 51.501 52.037 0.176 0.000 0.786 153 A CB -1.902 17.167 19.000 0.116 0.000 1.051 153 A HN 0.428 nan 8.150 nan 0.000 0.508 154 P HA 0.197 nan 4.420 nan 0.000 0.274 154 P C -0.484 176.919 177.300 0.171 0.000 1.237 154 P CA -0.315 62.797 63.100 0.020 0.000 0.793 154 P CB 0.342 31.977 31.700 -0.107 0.000 0.977 155 Q N 0.077 119.950 119.800 0.122 0.000 2.428 155 Q HA 0.297 4.638 4.340 0.001 0.000 0.276 155 Q C 1.087 177.140 176.000 0.089 0.000 1.059 155 Q CA 1.364 57.340 55.803 0.288 0.000 0.923 155 Q CB -0.095 28.748 28.738 0.174 0.000 1.283 155 Q HN 0.826 nan 8.270 nan 0.000 0.447 156 G N 1.225 110.069 108.800 0.073 0.000 3.898 156 G HA2 -0.155 3.806 3.960 0.001 0.000 0.196 156 G HA3 -0.155 3.806 3.960 0.001 0.000 0.196 156 G C -1.729 173.104 174.900 -0.112 0.000 1.322 156 G CA 0.042 45.117 45.100 -0.041 0.000 0.942 156 G HN 0.636 nan 8.290 nan 0.000 0.400 157 P HA 0.290 nan 4.420 nan 0.000 0.255 157 P C 0.429 177.492 177.300 -0.395 0.000 1.248 157 P CA 0.519 63.389 63.100 -0.383 0.000 0.807 157 P CB -0.048 31.341 31.700 -0.518 0.000 1.150 158 Y N -1.357 118.959 120.300 0.026 0.000 2.441 158 Y HA 0.103 4.654 4.550 0.001 0.000 0.288 158 Y C 1.360 177.228 175.900 -0.053 0.000 1.118 158 Y CA -0.684 57.403 58.100 -0.021 0.000 1.215 158 Y CB -1.193 37.281 38.460 0.023 0.000 1.118 158 Y HN -0.167 nan 8.280 nan 0.000 0.547 159 Y N 1.125 121.447 120.300 0.037 0.000 2.745 159 Y HA 0.066 4.616 4.550 0.001 0.000 0.335 159 Y C 0.784 176.648 175.900 -0.059 0.000 1.212 159 Y CA -0.608 57.472 58.100 -0.033 0.000 1.535 159 Y CB -0.100 38.352 38.460 -0.013 0.000 1.220 159 Y HN 0.373 nan 8.280 nan 0.000 0.531 160 C N 4.249 123.198 119.300 -0.586 0.000 4.331 160 C HA -0.199 4.262 4.460 0.001 0.000 0.293 160 C C 1.333 176.192 174.990 -0.218 0.000 1.436 160 C CA 0.422 59.157 59.018 -0.471 0.000 1.993 160 C CB -2.421 24.948 27.740 -0.618 0.000 1.266 160 C HN 1.318 nan 8.230 nan 0.000 0.795 161 G N -0.352 108.343 108.800 -0.175 0.000 2.614 161 G HA2 0.436 4.396 3.960 0.001 0.000 0.239 161 G HA3 0.436 4.396 3.960 0.001 0.000 0.239 161 G C -0.408 174.451 174.900 -0.068 0.000 1.240 161 G CA 0.683 45.722 45.100 -0.102 0.000 0.842 161 G HN 1.664 nan 8.290 nan 0.000 0.584 162 V N 0.296 120.180 119.914 -0.049 0.000 2.891 162 V HA 0.864 4.984 4.120 0.001 0.000 0.304 162 V C -0.071 176.005 176.094 -0.030 0.000 1.171 162 V CA 0.894 63.181 62.300 -0.022 0.000 0.943 162 V CB 1.378 33.196 31.823 -0.008 0.000 1.037 162 V HN 2.582 nan 8.190 nan 0.000 0.427 163 G N 3.799 112.586 108.800 -0.022 0.000 2.465 163 G HA2 0.494 4.454 3.960 0.001 0.000 0.681 163 G HA3 0.494 4.454 3.960 0.001 0.000 0.681 163 G C 0.471 175.345 174.900 -0.043 0.000 1.340 163 G CA 0.020 45.102 45.100 -0.029 0.000 0.884 163 G HN 2.131 nan 8.290 nan 0.000 0.650 164 A N 0.131 122.932 122.820 -0.033 0.000 1.903 164 A HA 0.163 4.484 4.320 0.001 0.000 0.219 164 A C 2.636 180.165 177.584 -0.092 0.000 1.191 164 A CA 3.002 55.015 52.037 -0.039 0.000 0.638 164 A CB -0.694 18.298 19.000 -0.013 0.000 0.823 164 A HN 2.342 nan 8.150 nan 0.000 0.451 165 G N -1.676 107.076 108.800 -0.081 0.000 2.939 165 G HA2 0.071 4.031 3.960 0.001 0.000 0.210 165 G HA3 0.071 4.031 3.960 0.001 0.000 0.210 165 G C 1.260 176.072 174.900 -0.147 0.000 1.160 165 G CA 0.328 45.367 45.100 -0.101 0.000 0.770 165 G HN 0.435 nan 8.290 nan 0.000 0.543 166 K N -0.073 120.253 120.400 -0.123 0.000 2.426 166 K HA 0.259 4.579 4.320 0.001 0.000 0.193 166 K C -0.227 176.353 176.600 -0.032 0.000 1.028 166 K CA 0.139 56.404 56.287 -0.038 0.000 1.047 166 K CB 0.995 33.445 32.500 -0.084 0.000 0.821 166 K HN 0.206 nan 8.250 nan 0.000 0.513 167 V N 0.548 120.296 119.914 -0.277 0.000 3.077 167 V HA 0.310 4.430 4.120 0.001 0.000 0.299 167 V C -2.013 173.918 176.094 -0.272 0.000 1.276 167 V CA -0.983 61.198 62.300 -0.197 0.000 0.993 167 V CB 2.034 33.840 31.823 -0.027 0.000 1.076 167 V HN 0.050 nan 8.190 nan 0.000 0.434 168 Y N 2.878 123.370 120.300 0.319 0.000 2.350 168 Y HA 0.660 5.210 4.550 0.001 0.000 0.338 168 Y C 0.596 176.774 175.900 0.464 0.000 0.961 168 Y CA -0.099 58.235 58.100 0.389 0.000 1.100 168 Y CB 2.037 40.711 38.460 0.356 0.000 1.179 168 Y HN 1.074 nan 8.280 nan 0.000 0.454 169 A N 2.209 125.283 122.820 0.424 0.000 2.869 169 A HA -0.277 4.043 4.320 0.001 0.000 0.280 169 A C 1.889 179.400 177.584 -0.122 0.000 1.458 169 A CA 1.119 53.213 52.037 0.094 0.000 0.776 169 A CB -1.743 17.154 19.000 -0.172 0.000 1.028 169 A HN 0.948 nan 8.150 nan 0.000 0.547 170 R N 0.314 120.832 120.500 0.030 0.000 2.127 170 R HA -0.234 4.106 4.340 0.001 0.000 0.238 170 R C 1.906 178.061 176.300 -0.241 0.000 1.134 170 R CA 2.151 58.171 56.100 -0.133 0.000 0.975 170 R CB -0.314 30.057 30.300 0.119 0.000 0.865 170 R HN 0.856 nan 8.270 nan 0.000 0.447 171 D N 0.302 120.612 120.400 -0.150 0.000 2.144 171 D HA -0.260 4.380 4.640 0.001 0.000 0.199 171 D C 1.911 177.997 176.300 -0.357 0.000 0.984 171 D CA 0.970 54.895 54.000 -0.125 0.000 0.834 171 D CB -0.550 40.290 40.800 0.068 0.000 0.955 171 D HN 0.216 nan 8.370 nan 0.000 0.465 172 M N 0.168 119.272 119.600 -0.826 0.000 2.099 172 M HA -0.115 4.365 4.480 0.001 0.000 0.262 172 M C 2.020 177.949 176.300 -0.618 0.000 1.067 172 M CA 0.875 55.436 55.300 -1.232 0.000 1.124 172 M CB -0.370 31.340 32.600 -1.485 0.000 1.353 172 M HN -0.066 nan 8.290 nan 0.000 0.410 173 I N 1.382 121.570 120.570 -0.637 0.000 2.194 173 I HA -0.298 3.872 4.170 0.001 0.000 0.246 173 I C 2.432 178.389 176.117 -0.267 0.000 1.093 173 I CA 1.513 62.462 61.300 -0.585 0.000 1.355 173 I CB -0.821 36.455 38.000 -1.207 0.000 1.046 173 I HN 0.331 nan 8.210 nan 0.000 0.413 174 E N 0.170 120.238 120.200 -0.222 0.000 2.072 174 E HA -0.161 4.189 4.350 0.001 0.000 0.191 174 E C 2.363 178.938 176.600 -0.043 0.000 0.985 174 E CA 1.346 57.712 56.400 -0.056 0.000 0.801 174 E CB -0.461 29.206 29.700 -0.056 0.000 0.750 174 E HN 0.490 nan 8.360 nan 0.000 0.452 175 A N 1.710 124.482 122.820 -0.080 0.000 1.917 175 A HA -0.266 4.055 4.320 0.001 0.000 0.219 175 A C 2.157 179.691 177.584 -0.082 0.000 1.182 175 A CA 2.011 54.016 52.037 -0.054 0.000 0.633 175 A CB -0.987 18.040 19.000 0.045 0.000 0.819 175 A HN 0.402 nan 8.150 nan 0.000 0.448 176 H N -2.310 116.658 119.070 -0.170 0.000 2.293 176 H HA -0.201 4.356 4.556 0.001 0.000 0.300 176 H C 2.001 177.246 175.328 -0.138 0.000 1.082 176 H CA 2.053 57.986 56.048 -0.192 0.000 1.308 176 H CB -0.513 29.090 29.762 -0.265 0.000 1.375 176 H HN 0.671 nan 8.280 nan 0.000 0.495 177 Y N 1.213 121.373 120.300 -0.232 0.000 2.069 177 Y HA -0.355 4.195 4.550 0.001 0.000 0.278 177 Y C 2.936 178.683 175.900 -0.256 0.000 1.175 177 Y CA 1.465 59.425 58.100 -0.234 0.000 1.134 177 Y CB -0.005 38.392 38.460 -0.104 0.000 0.965 177 Y HN 0.193 nan 8.280 nan 0.000 0.498 178 R N 0.315 120.755 120.500 -0.101 0.000 2.094 178 R HA -0.229 4.111 4.340 0.001 0.000 0.239 178 R C 2.490 178.638 176.300 -0.253 0.000 1.137 178 R CA 1.609 57.588 56.100 -0.201 0.000 0.943 178 R CB -1.146 29.037 30.300 -0.195 0.000 0.850 178 R HN 0.499 nan 8.270 nan 0.000 0.433 179 A N 0.010 122.593 122.820 -0.395 0.000 1.873 179 A HA -0.260 4.061 4.320 0.001 0.000 0.218 179 A C 2.473 179.720 177.584 -0.562 0.000 1.193 179 A CA 1.939 53.576 52.037 -0.667 0.000 0.629 179 A CB -1.256 17.179 19.000 -0.940 0.000 0.826 179 A HN 0.516 nan 8.150 nan 0.000 0.447 180 C N -0.883 118.163 119.300 -0.423 0.000 2.413 180 C HA -0.108 4.352 4.460 0.001 0.000 0.276 180 C C 2.676 177.629 174.990 -0.062 0.000 1.236 180 C CA 1.123 60.041 59.018 -0.167 0.000 1.735 180 C CB -1.643 25.952 27.740 -0.243 0.000 2.031 180 C HN 0.631 nan 8.230 nan 0.000 0.474 181 L N -0.744 120.445 121.223 -0.057 0.000 2.017 181 L HA -0.203 4.137 4.340 0.001 0.000 0.208 181 L C 2.518 179.375 176.870 -0.020 0.000 1.073 181 L CA 1.957 56.780 54.840 -0.029 0.000 0.745 181 L CB -0.843 41.170 42.059 -0.075 0.000 0.894 181 L HN 0.404 nan 8.230 nan 0.000 0.432 182 Y N 0.721 120.914 120.300 -0.180 0.000 2.165 182 Y HA -0.300 4.250 4.550 0.001 0.000 0.286 182 Y C 2.404 178.244 175.900 -0.100 0.000 1.155 182 Y CA 1.500 59.503 58.100 -0.162 0.000 1.164 182 Y CB -0.143 38.171 38.460 -0.243 0.000 0.978 182 Y HN 0.121 nan 8.280 nan 0.000 0.513 183 A N -0.348 122.520 122.820 0.079 0.000 2.168 183 A HA 0.194 4.514 4.320 0.001 0.000 0.215 183 A C 1.948 179.611 177.584 0.131 0.000 1.152 183 A CA 1.085 53.214 52.037 0.152 0.000 0.716 183 A CB -1.401 17.790 19.000 0.319 0.000 0.794 183 A HN 1.029 nan 8.150 nan 0.000 0.465 184 G N -1.356 107.468 108.800 0.040 0.000 2.143 184 G HA2 -0.222 3.739 3.960 0.001 0.000 0.249 184 G HA3 -0.222 3.739 3.960 0.001 0.000 0.249 184 G C 0.158 175.103 174.900 0.075 0.000 0.981 184 G CA 0.245 45.366 45.100 0.036 0.000 0.665 184 G HN 0.444 nan 8.290 nan 0.000 0.528 185 L N -0.318 120.941 121.223 0.061 0.000 2.499 185 L HA 0.245 4.586 4.340 0.001 0.000 0.281 185 L C 1.253 178.139 176.870 0.027 0.000 1.234 185 L CA -0.026 54.831 54.840 0.029 0.000 0.839 185 L CB 0.390 42.434 42.059 -0.024 0.000 1.104 185 L HN 0.095 nan 8.230 nan 0.000 0.500 186 E N 2.363 122.574 120.200 0.019 0.000 2.515 186 E HA 0.149 4.499 4.350 0.001 0.000 0.315 186 E C -0.248 176.368 176.600 0.025 0.000 1.523 186 E CA 0.025 56.428 56.400 0.005 0.000 1.704 186 E CB -0.344 29.336 29.700 -0.033 0.000 1.395 186 E HN 0.318 nan 8.360 nan 0.000 0.490 187 I N 1.287 121.887 120.570 0.051 0.000 2.363 187 I HA -0.004 4.167 4.170 0.001 0.000 0.292 187 I C 1.167 177.338 176.117 0.089 0.000 1.075 187 I CA 0.259 61.603 61.300 0.074 0.000 1.333 187 I CB 0.613 38.643 38.000 0.050 0.000 1.415 187 I HN 0.283 nan 8.210 nan 0.000 0.502 188 S N 5.312 121.045 115.700 0.055 0.000 2.470 188 S HA 0.361 4.831 4.470 0.001 0.000 0.225 188 S C 0.708 175.342 174.600 0.057 0.000 1.006 188 S CA 0.361 58.591 58.200 0.050 0.000 0.934 188 S CB 0.103 63.312 63.200 0.016 0.000 0.778 188 S HN 0.889 nan 8.310 nan 0.000 0.517 189 G N -0.193 108.594 108.800 -0.023 0.000 2.328 189 G HA2 0.519 4.479 3.960 0.001 0.000 0.295 189 G HA3 0.519 4.479 3.960 0.001 0.000 0.295 189 G C -2.029 172.762 174.900 -0.183 0.000 1.413 189 G CA -0.619 44.436 45.100 -0.074 0.000 0.817 189 G HN 0.390 nan 8.290 nan 0.000 0.546 190 I N 0.656 121.135 120.570 -0.150 0.000 2.994 190 I HA 0.705 4.875 4.170 0.001 0.000 0.306 190 I C -1.335 174.831 176.117 0.082 0.000 1.195 190 I CA -1.004 60.271 61.300 -0.042 0.000 1.001 190 I CB 2.493 40.381 38.000 -0.188 0.000 1.244 190 I HN 0.907 nan 8.210 nan 0.000 0.437 191 N N 4.602 123.402 118.700 0.166 0.000 2.745 191 N HA 0.462 5.203 4.740 0.001 0.000 0.256 191 N C -1.756 173.810 175.510 0.093 0.000 1.268 191 N CA -0.715 52.394 53.050 0.100 0.000 0.887 191 N CB 1.885 40.343 38.487 -0.047 0.000 1.575 191 N HN 0.606 nan 8.380 nan 0.000 0.496 192 A N 1.205 123.904 122.820 -0.200 0.000 2.409 192 A HA 0.344 4.665 4.320 0.001 0.000 0.262 192 A C 0.384 177.695 177.584 -0.455 0.000 1.113 192 A CA -0.236 51.348 52.037 -0.756 0.000 0.790 192 A CB 0.351 18.735 19.000 -1.025 0.000 1.046 192 A HN 0.673 nan 8.150 nan 0.000 0.496 193 E N 1.172 121.130 120.200 -0.404 0.000 2.602 193 E HA 0.250 4.600 4.350 0.001 0.000 0.255 193 E C 1.488 178.111 176.600 0.039 0.000 1.268 193 E CA -0.500 55.842 56.400 -0.097 0.000 1.007 193 E CB 0.879 30.520 29.700 -0.098 0.000 1.208 193 E HN 0.304 nan 8.360 nan 0.000 0.584 194 V N 0.589 120.599 119.914 0.160 0.000 2.307 194 V HA -0.135 3.985 4.120 0.001 0.000 0.245 194 V C 1.612 177.853 176.094 0.245 0.000 1.045 194 V CA 1.285 63.714 62.300 0.216 0.000 1.024 194 V CB -0.232 31.671 31.823 0.132 0.000 0.651 194 V HN 0.571 nan 8.190 nan 0.000 0.449 195 M N 1.947 121.660 119.600 0.188 0.000 2.228 195 M HA 0.238 4.718 4.480 0.001 0.000 0.351 195 M C -2.464 173.853 176.300 0.027 0.000 1.233 195 M CA -1.503 53.938 55.300 0.235 0.000 1.129 195 M CB 1.178 33.929 32.600 0.252 0.000 1.604 195 M HN -0.011 nan 8.290 nan 0.000 0.457 196 P HA 0.045 nan 4.420 nan 0.000 0.268 196 P C -0.431 176.933 177.300 0.107 0.000 1.204 196 P CA 0.457 63.399 63.100 -0.264 0.000 0.768 196 P CB 0.531 31.812 31.700 -0.698 0.000 0.842 197 S N -0.144 115.665 115.700 0.181 0.000 3.635 197 S HA -0.275 4.195 4.470 0.001 0.000 0.328 197 S C 0.020 174.574 174.600 -0.076 0.000 1.135 197 S CA 0.741 59.015 58.200 0.123 0.000 0.942 197 S CB -2.609 60.595 63.200 0.006 0.000 0.930 197 S HN 0.776 nan 8.310 nan 0.000 0.512 198 Q N -0.338 119.317 119.800 -0.243 0.000 2.340 198 Q HA 0.674 5.014 4.340 0.001 0.000 0.268 198 Q C -1.230 174.463 176.000 -0.512 0.000 1.031 198 Q CA -0.821 54.814 55.803 -0.280 0.000 0.804 198 Q CB 1.057 29.693 28.738 -0.170 0.000 1.286 198 Q HN 0.483 nan 8.270 nan 0.000 0.448 199 W N 1.273 122.192 121.300 -0.635 0.000 2.967 199 W HA 0.536 5.196 4.660 0.000 0.000 0.342 199 W C -0.572 175.572 176.519 -0.626 0.000 1.162 199 W CA -0.540 56.427 57.345 -0.630 0.000 1.085 199 W CB 1.572 30.602 29.460 -0.717 0.000 1.460 199 W HN 0.557 nan 8.180 nan 0.000 0.584 200 E N 1.049 121.279 120.200 0.050 0.000 2.314 200 E HA 0.518 4.868 4.350 0.001 0.000 0.272 200 E C -1.778 175.004 176.600 0.303 0.000 0.884 200 E CA -0.781 55.674 56.400 0.092 0.000 0.753 200 E CB 1.889 31.579 29.700 -0.016 0.000 1.213 200 E HN 0.282 nan 8.360 nan 0.000 0.432 201 F N 0.463 120.543 119.950 0.218 0.000 2.576 201 F HA 0.598 5.125 4.527 0.001 0.000 0.313 201 F C -1.159 174.656 175.800 0.025 0.000 1.078 201 F CA -0.895 57.150 58.000 0.075 0.000 0.921 201 F CB 1.294 40.344 39.000 0.084 0.000 1.232 201 F HN 0.209 nan 8.300 nan 0.000 0.459 202 Q N 2.002 121.870 119.800 0.113 0.000 2.312 202 Q HA 0.733 5.073 4.340 0.001 0.000 0.263 202 Q C -1.351 174.714 176.000 0.109 0.000 0.995 202 Q CA -1.002 54.812 55.803 0.018 0.000 0.853 202 Q CB 2.748 31.480 28.738 -0.010 0.000 1.300 202 Q HN 0.656 nan 8.270 nan 0.000 0.448 203 V N 1.528 121.480 119.914 0.063 0.000 2.487 203 V HA 0.979 5.099 4.120 0.001 0.000 0.298 203 V C 0.139 176.233 176.094 -0.000 0.000 1.028 203 V CA -0.224 62.117 62.300 0.068 0.000 0.860 203 V CB 1.382 33.271 31.823 0.110 0.000 0.991 203 V HN 0.897 nan 8.190 nan 0.000 0.427 204 G N 5.696 114.482 108.800 -0.023 0.000 2.336 204 G HA2 0.451 4.411 3.960 0.001 0.000 0.300 204 G HA3 0.451 4.411 3.960 0.001 0.000 0.300 204 G C -3.603 171.231 174.900 -0.110 0.000 1.375 204 G CA -0.745 44.313 45.100 -0.070 0.000 0.885 204 G HN 0.520 nan 8.290 nan 0.000 0.599 205 P HA 0.667 nan 4.420 nan 0.000 0.286 205 P C -0.556 176.547 177.300 -0.328 0.000 1.261 205 P CA -0.514 62.434 63.100 -0.253 0.000 0.821 205 P CB 1.420 32.887 31.700 -0.387 0.000 1.013 206 C N 0.767 119.937 119.300 -0.216 0.000 2.667 206 C HA 0.627 5.088 4.460 0.001 0.000 0.323 206 C C -0.053 174.840 174.990 -0.161 0.000 1.214 206 C CA -0.191 58.719 59.018 -0.179 0.000 1.721 206 C CB 1.798 29.514 27.740 -0.041 0.000 2.275 206 C HN 0.512 nan 8.230 nan 0.000 0.491 207 T N 1.648 116.122 114.554 -0.133 0.000 2.767 207 T HA 0.556 4.907 4.350 0.001 0.000 0.284 207 T C 0.953 175.609 174.700 -0.072 0.000 0.973 207 T CA 0.739 62.823 62.100 -0.026 0.000 0.996 207 T CB 1.126 70.020 68.868 0.043 0.000 0.927 207 T HN 1.382 nan 8.240 nan 0.000 0.456 208 G N 3.567 112.270 108.800 -0.162 0.000 2.692 208 G HA2 -0.323 3.638 3.960 0.001 0.000 0.339 208 G HA3 -0.323 3.638 3.960 0.001 0.000 0.339 208 G C 1.067 175.387 174.900 -0.967 0.000 1.226 208 G CA 0.482 45.010 45.100 -0.953 0.000 0.979 208 G HN 0.609 nan 8.290 nan 0.000 0.549 209 I N 2.239 122.476 120.570 -0.555 0.000 2.493 209 I HA -0.051 4.119 4.170 0.001 0.000 0.254 209 I C 2.390 178.562 176.117 0.091 0.000 1.160 209 I CA 2.083 63.359 61.300 -0.039 0.000 1.445 209 I CB -1.235 36.869 38.000 0.174 0.000 1.086 209 I HN 0.377 nan 8.210 nan 0.000 0.433 210 D N 0.130 120.543 120.400 0.021 0.000 2.133 210 D HA -0.255 4.385 4.640 0.001 0.000 0.195 210 D C 2.049 178.388 176.300 0.065 0.000 0.997 210 D CA 1.131 55.170 54.000 0.066 0.000 0.840 210 D CB -0.143 40.669 40.800 0.020 0.000 0.947 210 D HN 0.152 nan 8.370 nan 0.000 0.452 211 M N 0.810 120.428 119.600 0.030 0.000 2.110 211 M HA -0.129 4.351 4.480 0.001 0.000 0.257 211 M C 2.083 178.350 176.300 -0.054 0.000 1.071 211 M CA 2.230 57.530 55.300 0.000 0.000 1.096 211 M CB -1.091 31.514 32.600 0.007 0.000 1.300 211 M HN 0.046 nan 8.290 nan 0.000 0.411 212 G N -0.689 108.090 108.800 -0.035 0.000 2.491 212 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 212 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 212 G C 1.249 176.123 174.900 -0.043 0.000 1.180 212 G CA 1.328 46.289 45.100 -0.232 0.000 0.774 212 G HN 0.512 nan 8.290 nan 0.000 0.562 213 D N 0.360 120.909 120.400 0.249 0.000 2.092 213 D HA -0.099 4.542 4.640 0.001 0.000 0.193 213 D C 2.737 179.153 176.300 0.192 0.000 0.994 213 D CA 1.098 55.291 54.000 0.323 0.000 0.828 213 D CB -0.367 40.631 40.800 0.329 0.000 0.963 213 D HN 0.415 nan 8.370 nan 0.000 0.450 214 Q N -0.378 119.488 119.800 0.110 0.000 2.079 214 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 214 Q C 2.268 178.245 176.000 -0.039 0.000 0.974 214 Q CA 0.541 56.351 55.803 0.012 0.000 0.840 214 Q CB -0.214 28.540 28.738 0.027 0.000 0.898 214 Q HN 0.198 nan 8.270 nan 0.000 0.430 215 L N -0.135 121.047 121.223 -0.067 0.000 2.046 215 L HA -0.144 4.197 4.340 0.001 0.000 0.208 215 L C 1.765 178.538 176.870 -0.162 0.000 1.077 215 L CA 1.799 56.563 54.840 -0.127 0.000 0.747 215 L CB -0.775 41.097 42.059 -0.311 0.000 0.896 215 L HN 0.258 nan 8.230 nan 0.000 0.432 216 W N -1.236 119.973 121.300 -0.152 0.000 2.338 216 W HA -0.271 4.389 4.660 0.000 0.000 0.304 216 W C 2.536 178.975 176.519 -0.134 0.000 1.212 216 W CA 0.861 58.118 57.345 -0.147 0.000 1.264 216 W CB -0.225 29.147 29.460 -0.148 0.000 1.142 216 W HN 0.117 nan 8.180 nan 0.000 0.512 217 M N -0.172 119.438 119.600 0.017 0.000 2.099 217 M HA -0.129 4.352 4.480 0.001 0.000 0.262 217 M C 2.325 178.354 176.300 -0.452 0.000 1.067 217 M CA 1.910 57.018 55.300 -0.321 0.000 1.124 217 M CB -1.830 30.393 32.600 -0.627 0.000 1.353 217 M HN 0.086 nan 8.290 nan 0.000 0.410 218 A N 0.188 122.867 122.820 -0.235 0.000 1.917 218 A HA -0.230 4.090 4.320 0.001 0.000 0.219 218 A C 2.285 179.927 177.584 0.097 0.000 1.182 218 A CA 1.951 53.939 52.037 -0.081 0.000 0.633 218 A CB -0.691 18.309 19.000 0.001 0.000 0.819 218 A HN 0.496 nan 8.150 nan 0.000 0.448 219 R N -2.290 118.287 120.500 0.128 0.000 2.073 219 R HA -0.153 4.188 4.340 0.001 0.000 0.234 219 R C 2.210 178.682 176.300 0.286 0.000 1.134 219 R CA 1.692 57.916 56.100 0.206 0.000 0.952 219 R CB -0.613 29.731 30.300 0.074 0.000 0.850 219 R HN 0.744 nan 8.270 nan 0.000 0.433 220 Y N 0.792 121.156 120.300 0.106 0.000 2.081 220 Y HA -0.315 4.236 4.550 0.001 0.000 0.280 220 Y C 1.880 177.921 175.900 0.235 0.000 1.163 220 Y CA 1.623 59.776 58.100 0.090 0.000 1.135 220 Y CB -0.270 38.138 38.460 -0.087 0.000 0.970 220 Y HN -0.098 nan 8.280 nan 0.000 0.498 221 F N -0.276 119.732 119.950 0.097 0.000 2.126 221 F HA -0.239 4.288 4.527 0.001 0.000 0.299 221 F C 2.241 178.132 175.800 0.151 0.000 1.096 221 F CA 1.200 59.282 58.000 0.137 0.000 1.255 221 F CB -1.506 37.541 39.000 0.077 0.000 0.997 221 F HN 0.233 nan 8.300 nan 0.000 0.479 222 L N -0.129 121.252 121.223 0.263 0.000 1.955 222 L HA -0.237 4.103 4.340 0.001 0.000 0.213 222 L C 2.689 179.457 176.870 -0.170 0.000 1.072 222 L CA 2.038 56.767 54.840 -0.184 0.000 0.755 222 L CB -1.298 40.385 42.059 -0.628 0.000 0.888 222 L HN 0.149 nan 8.230 nan 0.000 0.432 223 H N -0.708 118.301 119.070 -0.101 0.000 2.321 223 H HA -0.225 4.331 4.556 0.001 0.000 0.295 223 H C 2.413 177.627 175.328 -0.189 0.000 1.102 223 H CA 2.116 58.092 56.048 -0.119 0.000 1.266 223 H CB -0.082 29.633 29.762 -0.079 0.000 1.363 223 H HN 0.193 nan 8.280 nan 0.000 0.492 224 R N 1.079 121.473 120.500 -0.175 0.000 2.066 224 R HA -0.073 4.267 4.340 0.001 0.000 0.232 224 R C 2.479 178.574 176.300 -0.341 0.000 1.131 224 R CA 1.311 57.142 56.100 -0.449 0.000 0.955 224 R CB -1.105 28.600 30.300 -0.991 0.000 0.851 224 R HN 0.175 nan 8.270 nan 0.000 0.432 225 V N 0.582 120.466 119.914 -0.049 0.000 2.427 225 V HA -0.069 4.052 4.120 0.001 0.000 0.248 225 V C 2.020 178.220 176.094 0.177 0.000 1.051 225 V CA 1.941 64.368 62.300 0.211 0.000 1.048 225 V CB -0.535 31.515 31.823 0.378 0.000 0.666 225 V HN 0.487 nan 8.190 nan 0.000 0.456 226 A N -0.808 122.034 122.820 0.037 0.000 2.019 226 A HA -0.240 4.080 4.320 0.001 0.000 0.219 226 A C 1.985 179.623 177.584 0.089 0.000 1.164 226 A CA 1.787 53.839 52.037 0.026 0.000 0.644 226 A CB -0.554 18.368 19.000 -0.130 0.000 0.805 226 A HN 0.693 nan 8.150 nan 0.000 0.449 227 E N -0.079 120.125 120.200 0.007 0.000 2.114 227 E HA -0.257 4.093 4.350 0.001 0.000 0.199 227 E C 1.766 178.361 176.600 -0.008 0.000 1.008 227 E CA 1.649 58.032 56.400 -0.028 0.000 0.810 227 E CB -0.243 29.397 29.700 -0.099 0.000 0.739 227 E HN 0.765 nan 8.360 nan 0.000 0.456 228 E N -0.613 119.593 120.200 0.010 0.000 2.409 228 E HA -0.128 4.222 4.350 0.001 0.000 0.198 228 E C 0.926 177.356 176.600 -0.284 0.000 1.024 228 E CA 0.568 56.892 56.400 -0.128 0.000 0.861 228 E CB 0.019 29.621 29.700 -0.164 0.000 0.788 228 E HN 0.297 nan 8.360 nan 0.000 0.521 229 F N -0.589 119.321 119.950 -0.067 0.000 2.654 229 F HA 0.293 4.820 4.527 0.000 0.000 0.303 229 F C 1.390 177.164 175.800 -0.043 0.000 1.099 229 F CA -0.060 57.905 58.000 -0.057 0.000 1.270 229 F CB 1.086 40.023 39.000 -0.105 0.000 1.024 229 F HN -0.044 nan 8.300 nan 0.000 0.548 230 G N 1.882 110.735 108.800 0.087 0.000 2.258 230 G HA2 -0.324 3.636 3.960 0.001 0.000 0.274 230 G HA3 -0.324 3.636 3.960 0.001 0.000 0.274 230 G C 0.057 174.989 174.900 0.054 0.000 1.021 230 G CA 0.087 45.218 45.100 0.050 0.000 0.798 230 G HN 0.398 nan 8.290 nan 0.000 0.507 231 I N 0.032 120.610 120.570 0.012 0.000 2.354 231 I HA 0.317 4.487 4.170 0.001 0.000 0.292 231 I C 0.574 176.668 176.117 -0.039 0.000 0.989 231 I CA -0.720 60.537 61.300 -0.072 0.000 1.188 231 I CB 1.432 39.257 38.000 -0.292 0.000 1.342 231 I HN -0.065 nan 8.210 nan 0.000 0.457 232 K N 6.280 126.688 120.400 0.013 0.000 2.174 232 K HA 0.556 4.876 4.320 0.001 0.000 0.275 232 K C -0.775 175.827 176.600 0.003 0.000 1.015 232 K CA -0.523 55.776 56.287 0.020 0.000 0.933 232 K CB 1.681 34.200 32.500 0.032 0.000 1.025 232 K HN 0.433 nan 8.250 nan 0.000 0.463 233 I N 1.283 121.809 120.570 -0.072 0.000 2.377 233 I HA 0.074 4.245 4.170 0.001 0.000 0.293 233 I C -0.065 175.919 176.117 -0.222 0.000 0.987 233 I CA -0.116 61.053 61.300 -0.219 0.000 1.185 233 I CB 1.876 39.548 38.000 -0.545 0.000 1.341 233 I HN 0.442 nan 8.210 nan 0.000 0.455 234 S N 5.612 121.186 115.700 -0.210 0.000 2.530 234 S HA 0.461 4.931 4.470 0.001 0.000 0.322 234 S C 0.027 174.507 174.600 -0.200 0.000 1.085 234 S CA -0.464 57.645 58.200 -0.152 0.000 1.096 234 S CB 0.364 63.486 63.200 -0.130 0.000 0.988 234 S HN 0.439 nan 8.310 nan 0.000 0.466 235 F N 2.885 122.883 119.950 0.080 0.000 2.693 235 F HA 0.261 4.788 4.527 0.001 0.000 0.303 235 F C 1.462 177.307 175.800 0.074 0.000 1.097 235 F CA -0.387 57.654 58.000 0.068 0.000 1.330 235 F CB -0.098 38.915 39.000 0.022 0.000 1.067 235 F HN 0.645 nan 8.300 nan 0.000 0.565 236 H N 2.955 122.097 119.070 0.120 0.000 3.001 236 H HA -0.005 4.551 4.556 0.001 0.000 0.334 236 H C -1.715 173.668 175.328 0.091 0.000 1.034 236 H CA -0.886 55.212 56.048 0.085 0.000 1.420 236 H CB 1.400 31.177 29.762 0.025 0.000 1.405 236 H HN -0.007 nan 8.280 nan 0.000 0.593 237 P HA -0.033 nan 4.420 nan 0.000 0.223 237 P C -0.184 177.236 177.300 0.200 0.000 1.151 237 P CA 1.209 64.335 63.100 0.043 0.000 0.787 237 P CB 0.405 32.071 31.700 -0.057 0.000 0.788 238 K N -0.961 119.722 120.400 0.471 0.000 2.950 238 K HA 0.265 4.585 4.320 0.001 0.000 0.199 238 K C -2.383 174.385 176.600 0.280 0.000 1.144 238 K CA -1.897 54.606 56.287 0.359 0.000 0.983 238 K CB 0.232 32.905 32.500 0.289 0.000 1.187 238 K HN -0.194 nan 8.250 nan 0.000 0.595 239 P HA -0.096 nan 4.420 nan 0.000 0.217 239 P C -0.366 176.940 177.300 0.010 0.000 1.150 239 P CA 0.674 63.799 63.100 0.042 0.000 0.832 239 P CB 0.452 32.244 31.700 0.154 0.000 0.787 240 L N -0.115 121.147 121.223 0.065 0.000 2.356 240 L HA 0.302 4.643 4.340 0.001 0.000 0.277 240 L C 0.211 177.227 176.870 0.243 0.000 0.996 240 L CA -1.001 53.904 54.840 0.108 0.000 0.822 240 L CB 2.031 44.095 42.059 0.008 0.000 1.256 240 L HN -0.130 nan 8.230 nan 0.000 0.413 241 K N 2.529 123.061 120.400 0.219 0.000 2.295 241 K HA 0.601 4.921 4.320 0.001 0.000 0.270 241 K C 0.442 177.209 176.600 0.278 0.000 1.011 241 K CA 0.131 56.544 56.287 0.210 0.000 0.953 241 K CB 1.078 33.670 32.500 0.154 0.000 0.956 241 K HN 0.827 nan 8.250 nan 0.000 0.477 242 G N 1.763 110.676 108.800 0.188 0.000 2.358 242 G HA2 -0.195 3.766 3.960 0.001 0.000 0.198 242 G HA3 -0.195 3.766 3.960 0.001 0.000 0.198 242 G C -0.557 174.368 174.900 0.041 0.000 1.220 242 G CA -0.311 44.855 45.100 0.111 0.000 1.187 242 G HN 0.551 nan 8.290 nan 0.000 0.544 243 D N 0.193 120.520 120.400 -0.122 0.000 2.350 243 D HA 0.183 4.824 4.640 0.001 0.000 0.213 243 D C 0.533 176.758 176.300 -0.124 0.000 1.031 243 D CA -0.098 53.806 54.000 -0.161 0.000 0.861 243 D CB -0.014 40.628 40.800 -0.263 0.000 0.926 243 D HN 0.366 nan 8.370 nan 0.000 0.520 244 W N 2.200 123.548 121.300 0.080 0.000 2.295 244 W HA 0.055 4.715 4.660 0.000 0.000 0.335 244 W C 0.979 177.551 176.519 0.089 0.000 1.351 244 W CA -0.775 56.638 57.345 0.112 0.000 1.273 244 W CB -0.054 29.520 29.460 0.190 0.000 1.214 244 W HN -0.223 nan 8.180 nan 0.000 0.563 245 N N 1.772 120.655 118.700 0.304 0.000 2.292 245 N HA 0.056 4.796 4.740 0.001 0.000 0.242 245 N C 0.635 176.252 175.510 0.179 0.000 1.243 245 N CA 0.695 53.857 53.050 0.187 0.000 0.851 245 N CB 0.415 38.986 38.487 0.141 0.000 1.093 245 N HN 0.552 nan 8.380 nan 0.000 0.450 246 G N -0.600 108.284 108.800 0.141 0.000 2.535 246 G HA2 0.588 4.548 3.960 0.001 0.000 0.282 246 G HA3 0.588 4.548 3.960 0.001 0.000 0.282 246 G C -1.063 173.900 174.900 0.105 0.000 1.350 246 G CA -0.239 44.943 45.100 0.138 0.000 1.039 246 G HN 0.651 nan 8.290 nan 0.000 0.509 247 A N -0.827 122.054 122.820 0.102 0.000 2.332 247 A HA 0.787 5.107 4.320 0.001 0.000 0.300 247 A C 0.230 177.854 177.584 0.067 0.000 1.153 247 A CA 0.099 52.177 52.037 0.069 0.000 0.764 247 A CB 1.267 20.315 19.000 0.080 0.000 1.174 247 A HN 1.353 nan 8.150 nan 0.000 0.467 248 G N -0.740 108.082 108.800 0.037 0.000 2.597 248 G HA2 0.490 4.451 3.960 0.001 0.000 0.317 248 G HA3 0.490 4.451 3.960 0.001 0.000 0.317 248 G C -0.590 174.313 174.900 0.006 0.000 1.230 248 G CA -0.349 44.790 45.100 0.066 0.000 0.996 248 G HN 1.188 nan 8.290 nan 0.000 0.490 249 C N 1.249 120.568 119.300 0.031 0.000 3.414 249 C HA 0.423 4.884 4.460 0.001 0.000 0.208 249 C C 0.386 175.395 174.990 0.032 0.000 1.422 249 C CA -0.747 58.244 59.018 -0.045 0.000 1.437 249 C CB -2.243 25.424 27.740 -0.123 0.000 1.850 249 C HN 0.771 nan 8.230 nan 0.000 0.481 250 H N 2.265 121.292 119.070 -0.073 0.000 3.243 250 H HA 0.089 4.646 4.556 0.001 0.000 0.267 250 H C 0.871 176.165 175.328 -0.057 0.000 0.875 250 H CA 0.468 56.492 56.048 -0.040 0.000 1.413 250 H CB 0.630 30.394 29.762 0.004 0.000 1.459 250 H HN 0.774 nan 8.280 nan 0.000 0.536 251 A N 5.486 128.328 122.820 0.036 0.000 2.269 251 A HA 0.130 4.450 4.320 0.001 0.000 0.302 251 A C 0.208 177.831 177.584 0.065 0.000 1.266 251 A CA -0.850 51.200 52.037 0.022 0.000 0.894 251 A CB 0.253 19.232 19.000 -0.034 0.000 1.147 251 A HN 0.722 nan 8.150 nan 0.000 0.537 252 N N 1.375 120.104 118.700 0.049 0.000 2.456 252 N HA 0.519 5.259 4.740 0.001 0.000 0.288 252 N C -0.877 174.596 175.510 -0.061 0.000 1.059 252 N CA -0.065 52.974 53.050 -0.019 0.000 0.946 252 N CB 1.943 40.362 38.487 -0.112 0.000 1.150 252 N HN 0.338 nan 8.380 nan 0.000 0.479 253 V N 0.513 120.223 119.914 -0.341 0.000 2.876 253 V HA 0.686 4.806 4.120 0.001 0.000 0.312 253 V C -0.265 175.626 176.094 -0.338 0.000 1.085 253 V CA -0.772 61.275 62.300 -0.421 0.000 0.945 253 V CB 1.882 33.340 31.823 -0.608 0.000 1.017 253 V HN 0.856 nan 8.190 nan 0.000 0.428 254 S N 1.479 117.084 115.700 -0.158 0.000 2.543 254 S HA 0.740 5.211 4.470 0.001 0.000 0.274 254 S C -0.684 173.839 174.600 -0.128 0.000 1.149 254 S CA -0.198 57.988 58.200 -0.023 0.000 0.866 254 S CB 2.069 65.311 63.200 0.071 0.000 1.111 254 S HN 1.188 nan 8.310 nan 0.000 0.457 255 T N -0.263 114.238 114.554 -0.089 0.000 2.949 255 T HA 0.519 4.869 4.350 0.001 0.000 0.287 255 T C 1.014 175.559 174.700 -0.260 0.000 1.034 255 T CA -0.866 61.129 62.100 -0.175 0.000 1.018 255 T CB 1.570 70.387 68.868 -0.084 0.000 1.135 255 T HN 0.788 nan 8.240 nan 0.000 0.532 256 K N 0.555 120.770 120.400 -0.308 0.000 2.074 256 K HA -0.227 4.093 4.320 0.001 0.000 0.209 256 K C 1.980 178.439 176.600 -0.235 0.000 1.048 256 K CA 2.188 58.283 56.287 -0.320 0.000 0.926 256 K CB -0.235 32.115 32.500 -0.249 0.000 0.713 256 K HN 0.802 nan 8.250 nan 0.000 0.444 257 E N 0.266 120.318 120.200 -0.248 0.000 2.058 257 E HA -0.221 4.129 4.350 0.001 0.000 0.194 257 E C 2.053 178.599 176.600 -0.091 0.000 0.997 257 E CA 1.637 57.849 56.400 -0.314 0.000 0.801 257 E CB -0.260 28.977 29.700 -0.772 0.000 0.746 257 E HN 0.380 nan 8.360 nan 0.000 0.450 258 M N 0.546 120.143 119.600 -0.005 0.000 2.279 258 M HA -0.075 4.405 4.480 0.001 0.000 0.264 258 M C 2.107 178.501 176.300 0.156 0.000 1.062 258 M CA 1.313 56.704 55.300 0.151 0.000 1.099 258 M CB -0.207 32.499 32.600 0.177 0.000 1.394 258 M HN 0.031 nan 8.290 nan 0.000 0.426 259 R N -0.052 120.474 120.500 0.044 0.000 2.200 259 R HA 0.074 4.414 4.340 0.001 0.000 0.208 259 R C 0.416 176.750 176.300 0.057 0.000 1.033 259 R CA 0.406 56.559 56.100 0.088 0.000 1.000 259 R CB 0.039 30.271 30.300 -0.114 0.000 0.906 259 R HN 0.486 nan 8.270 nan 0.000 0.462 260 Q N 0.881 120.646 119.800 -0.059 0.000 2.230 260 Q HA 0.248 4.588 4.340 0.001 0.000 0.248 260 Q C -2.432 173.449 176.000 -0.199 0.000 0.915 260 Q CA -2.431 53.260 55.803 -0.187 0.000 0.900 260 Q CB 0.913 29.571 28.738 -0.133 0.000 1.229 260 Q HN -0.136 nan 8.270 nan 0.000 0.439 261 P HA -0.125 nan 4.420 nan 0.000 0.264 261 P C 0.286 177.586 177.300 0.001 0.000 1.173 261 P CA 1.339 64.270 63.100 -0.281 0.000 0.761 261 P CB 0.267 31.819 31.700 -0.247 0.000 0.794 262 G N 1.841 110.703 108.800 0.103 0.000 2.147 262 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 262 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 262 G C 1.132 176.126 174.900 0.156 0.000 1.005 262 G CA 0.195 45.357 45.100 0.103 0.000 0.713 262 G HN 0.774 nan 8.290 nan 0.000 0.515 263 G N -0.270 108.667 108.800 0.227 0.000 2.394 263 G HA2 0.029 3.989 3.960 0.001 0.000 0.215 263 G HA3 0.029 3.989 3.960 0.001 0.000 0.215 263 G C 1.621 176.641 174.900 0.200 0.000 1.165 263 G CA 2.011 47.285 45.100 0.289 0.000 0.784 263 G HN 0.758 nan 8.290 nan 0.000 0.535 264 T N 0.632 115.261 114.554 0.124 0.000 2.996 264 T HA -0.090 4.260 4.350 0.001 0.000 0.271 264 T C 2.013 176.712 174.700 -0.002 0.000 1.126 264 T CA 1.364 63.500 62.100 0.060 0.000 1.103 264 T CB -0.071 68.814 68.868 0.027 0.000 0.870 264 T HN 0.466 nan 8.240 nan 0.000 0.528 265 K N 0.680 121.040 120.400 -0.065 0.000 1.969 265 K HA -0.173 4.147 4.320 0.001 0.000 0.216 265 K C 1.800 178.252 176.600 -0.246 0.000 1.048 265 K CA 1.711 57.853 56.287 -0.242 0.000 0.948 265 K CB -0.338 31.866 32.500 -0.494 0.000 0.726 265 K HN 0.370 nan 8.250 nan 0.000 0.442 266 Y N 0.967 121.282 120.300 0.025 0.000 2.352 266 Y HA -0.097 4.453 4.550 0.001 0.000 0.292 266 Y C 2.157 178.075 175.900 0.029 0.000 1.136 266 Y CA 0.857 58.972 58.100 0.026 0.000 1.227 266 Y CB -0.273 38.208 38.460 0.035 0.000 0.991 266 Y HN 0.096 nan 8.280 nan 0.000 0.545 267 I N 0.193 120.868 120.570 0.176 0.000 2.127 267 I HA -0.306 3.864 4.170 0.001 0.000 0.241 267 I C 2.179 178.276 176.117 -0.034 0.000 1.075 267 I CA 1.667 63.038 61.300 0.117 0.000 1.334 267 I CB -0.353 37.736 38.000 0.148 0.000 1.040 267 I HN 0.259 nan 8.210 nan 0.000 0.405 268 E N 0.292 120.473 120.200 -0.031 0.000 2.110 268 E HA -0.263 4.088 4.350 0.001 0.000 0.193 268 E C 2.248 178.805 176.600 -0.073 0.000 0.988 268 E CA 1.109 57.471 56.400 -0.064 0.000 0.804 268 E CB -0.027 29.639 29.700 -0.056 0.000 0.745 268 E HN 0.509 nan 8.360 nan 0.000 0.458 269 Q N 0.025 119.795 119.800 -0.050 0.000 2.061 269 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 269 Q C 2.324 178.298 176.000 -0.043 0.000 0.984 269 Q CA 1.413 57.197 55.803 -0.033 0.000 0.846 269 Q CB -0.240 28.507 28.738 0.015 0.000 0.902 269 Q HN 0.261 nan 8.270 nan 0.000 0.421 270 A N 1.115 123.910 122.820 -0.041 0.000 1.883 270 A HA -0.194 4.126 4.320 0.001 0.000 0.217 270 A C 2.071 179.538 177.584 -0.195 0.000 1.186 270 A CA 1.313 53.301 52.037 -0.081 0.000 0.624 270 A CB -0.768 18.202 19.000 -0.050 0.000 0.822 270 A HN 0.323 nan 8.150 nan 0.000 0.444 271 I N -0.704 119.694 120.570 -0.286 0.000 2.264 271 I HA -0.286 3.885 4.170 0.001 0.000 0.248 271 I C 2.587 178.638 176.117 -0.109 0.000 1.111 271 I CA 1.872 63.043 61.300 -0.216 0.000 1.382 271 I CB -0.308 37.593 38.000 -0.165 0.000 1.060 271 I HN 0.524 nan 8.210 nan 0.000 0.418 272 E N 1.274 121.402 120.200 -0.119 0.000 2.046 272 E HA -0.209 4.142 4.350 0.001 0.000 0.190 272 E C 2.163 178.652 176.600 -0.185 0.000 0.982 272 E CA 0.973 57.289 56.400 -0.139 0.000 0.800 272 E CB 0.155 29.797 29.700 -0.098 0.000 0.756 272 E HN 0.422 nan 8.360 nan 0.000 0.449 273 K N 0.464 120.782 120.400 -0.136 0.000 2.074 273 K HA -0.179 4.141 4.320 0.001 0.000 0.209 273 K C 2.322 178.799 176.600 -0.206 0.000 1.048 273 K CA 1.206 57.414 56.287 -0.131 0.000 0.926 273 K CB -0.318 32.143 32.500 -0.065 0.000 0.713 273 K HN 0.212 nan 8.250 nan 0.000 0.444 274 L N 1.692 122.790 121.223 -0.208 0.000 2.079 274 L HA -0.207 4.134 4.340 0.001 0.000 0.210 274 L C 2.791 179.320 176.870 -0.568 0.000 1.081 274 L CA 1.531 56.212 54.840 -0.266 0.000 0.752 274 L CB -0.640 41.410 42.059 -0.015 0.000 0.896 274 L HN 0.334 nan 8.230 nan 0.000 0.433 275 S N -0.714 114.478 115.700 -0.845 0.000 2.423 275 S HA -0.191 4.280 4.470 0.001 0.000 0.231 275 S C 1.904 176.076 174.600 -0.714 0.000 1.014 275 S CA 0.934 58.264 58.200 -1.450 0.000 0.965 275 S CB -0.138 62.469 63.200 -0.989 0.000 0.785 275 S HN 0.271 nan 8.310 nan 0.000 0.495 276 K N 0.695 120.838 120.400 -0.428 0.000 2.305 276 K HA 0.260 4.580 4.320 0.001 0.000 0.199 276 K C 1.627 178.099 176.600 -0.215 0.000 1.047 276 K CA 0.490 56.621 56.287 -0.260 0.000 0.976 276 K CB 0.080 32.472 32.500 -0.180 0.000 0.765 276 K HN 0.279 nan 8.250 nan 0.000 0.474 277 R N -0.851 119.486 120.500 -0.272 0.000 2.700 277 R HA 0.096 4.436 4.340 0.001 0.000 0.377 277 R C 0.631 176.778 176.300 -0.255 0.000 1.130 277 R CA -0.035 55.927 56.100 -0.231 0.000 1.055 277 R CB 0.068 30.233 30.300 -0.225 0.000 1.387 277 R HN 0.238 nan 8.270 nan 0.000 0.580 278 H N 0.658 119.567 119.070 -0.270 0.000 2.319 278 H HA -0.121 4.435 4.556 0.001 0.000 0.299 278 H C 1.909 177.194 175.328 -0.071 0.000 1.092 278 H CA 2.378 58.363 56.048 -0.105 0.000 1.302 278 H CB 0.308 30.096 29.762 0.044 0.000 1.373 278 H HN 0.303 nan 8.280 nan 0.000 0.497 279 A N 0.365 123.161 122.820 -0.040 0.000 1.898 279 A HA -0.153 4.168 4.320 0.001 0.000 0.216 279 A C 2.240 179.742 177.584 -0.137 0.000 1.181 279 A CA 1.768 53.757 52.037 -0.080 0.000 0.620 279 A CB -0.399 18.596 19.000 -0.008 0.000 0.819 279 A HN 0.592 nan 8.150 nan 0.000 0.442 280 E N -0.656 119.481 120.200 -0.106 0.000 2.106 280 E HA -0.135 4.215 4.350 0.001 0.000 0.192 280 E C 1.860 178.398 176.600 -0.103 0.000 0.984 280 E CA 1.308 57.653 56.400 -0.093 0.000 0.806 280 E CB -0.349 29.330 29.700 -0.036 0.000 0.750 280 E HN 0.804 nan 8.360 nan 0.000 0.458 281 H N -0.138 118.719 119.070 -0.356 0.000 2.276 281 H HA -0.074 4.483 4.556 0.001 0.000 0.301 281 H C 2.027 176.889 175.328 -0.776 0.000 1.073 281 H CA 0.997 56.666 56.048 -0.633 0.000 1.311 281 H CB 0.026 29.306 29.762 -0.803 0.000 1.379 281 H HN 0.089 nan 8.280 nan 0.000 0.494 282 I N 1.446 121.692 120.570 -0.540 0.000 2.181 282 I HA -0.342 3.829 4.170 0.001 0.000 0.247 282 I C 2.459 178.507 176.117 -0.116 0.000 1.081 282 I CA 1.493 62.606 61.300 -0.312 0.000 1.340 282 I CB -0.806 37.012 38.000 -0.305 0.000 1.036 282 I HN 0.266 nan 8.210 nan 0.000 0.417 283 K N 0.573 120.881 120.400 -0.154 0.000 2.152 283 K HA -0.152 4.169 4.320 0.001 0.000 0.206 283 K C 1.825 178.376 176.600 -0.082 0.000 1.048 283 K CA 0.918 57.126 56.287 -0.131 0.000 0.933 283 K CB 0.160 32.519 32.500 -0.236 0.000 0.721 283 K HN 0.238 nan 8.250 nan 0.000 0.447 284 L N -0.944 120.242 121.223 -0.063 0.000 2.044 284 L HA -0.032 4.309 4.340 0.001 0.000 0.218 284 L C 1.033 178.100 176.870 0.328 0.000 1.133 284 L CA 0.724 55.679 54.840 0.192 0.000 1.742 284 L CB -1.071 41.095 42.059 0.179 0.000 1.442 284 L HN 0.256 nan 8.230 nan 0.000 0.839 285 Y N 0.596 120.927 120.300 0.052 0.000 4.789 285 Y HA -0.282 4.268 4.550 0.001 0.000 0.207 285 Y C 0.885 176.818 175.900 0.053 0.000 1.001 285 Y CA 0.323 58.449 58.100 0.043 0.000 1.819 285 Y CB -1.444 37.033 38.460 0.030 0.000 1.609 285 Y HN 0.690 nan 8.280 nan 0.000 0.557 286 G N -0.181 108.742 108.800 0.206 0.000 2.906 286 G HA2 0.110 4.070 3.960 0.001 0.000 0.686 286 G HA3 0.110 4.070 3.960 0.001 0.000 0.686 286 G C -0.369 174.596 174.900 0.107 0.000 1.170 286 G CA -0.595 44.579 45.100 0.124 0.000 0.775 286 G HN 0.777 nan 8.290 nan 0.000 0.630 287 S N 0.698 116.445 115.700 0.078 0.000 2.603 287 S HA 0.510 4.980 4.470 0.001 0.000 0.268 287 S C 0.705 175.302 174.600 -0.006 0.000 1.317 287 S CA 0.394 58.630 58.200 0.059 0.000 1.012 287 S CB 1.204 64.442 63.200 0.065 0.000 0.926 287 S HN 2.005 nan 8.310 nan 0.000 0.539 288 D N -0.437 119.973 120.400 0.018 0.000 2.764 288 D HA -0.231 4.410 4.640 0.001 0.000 0.225 288 D C 0.386 176.687 176.300 0.002 0.000 1.190 288 D CA 0.923 54.932 54.000 0.015 0.000 0.612 288 D CB -1.691 39.127 40.800 0.029 0.000 1.024 288 D HN 0.553 nan 8.370 nan 0.000 0.411 289 N N 0.790 119.508 118.700 0.031 0.000 2.453 289 N HA -0.124 4.616 4.740 0.001 0.000 0.183 289 N C 1.009 176.564 175.510 0.074 0.000 1.041 289 N CA 1.338 54.421 53.050 0.055 0.000 0.900 289 N CB -0.042 38.498 38.487 0.088 0.000 0.961 289 N HN 0.547 nan 8.380 nan 0.000 0.443 290 D N -0.123 120.321 120.400 0.073 0.000 2.265 290 D HA -0.206 4.434 4.640 0.001 0.000 0.208 290 D C 1.332 177.682 176.300 0.084 0.000 0.977 290 D CA 1.033 55.080 54.000 0.079 0.000 0.871 290 D CB -0.697 40.148 40.800 0.074 0.000 0.925 290 D HN 0.495 nan 8.370 nan 0.000 0.485 291 M N -1.110 118.545 119.600 0.093 0.000 2.608 291 M HA 0.303 4.784 4.480 0.001 0.000 0.224 291 M C 0.764 177.132 176.300 0.113 0.000 1.204 291 M CA -0.136 55.230 55.300 0.111 0.000 0.984 291 M CB -0.075 32.614 32.600 0.148 0.000 1.691 291 M HN -0.095 nan 8.290 nan 0.000 0.469 302 M N 2.645 122.324 119.600 0.131 0.000 2.319 302 M HA -0.002 4.479 4.480 0.001 0.000 0.265 302 M C 1.893 178.361 176.300 0.281 0.000 1.068 302 M CA 2.115 57.523 55.300 0.180 0.000 1.118 302 M CB -1.327 31.345 32.600 0.120 0.000 1.395 302 M HN 0.922 nan 8.290 nan 0.000 0.435 303 T N -2.965 111.704 114.554 0.191 0.000 3.000 303 T HA 0.402 4.752 4.350 0.001 0.000 0.248 303 T C 0.803 175.518 174.700 0.025 0.000 1.034 303 T CA 0.116 62.312 62.100 0.159 0.000 1.060 303 T CB 0.007 68.925 68.868 0.083 0.000 0.983 303 T HN 0.205 nan 8.240 nan 0.000 0.482 304 A N 1.382 124.182 122.820 -0.033 0.000 2.331 304 A HA 0.656 4.977 4.320 0.001 0.000 0.283 304 A C -0.942 176.443 177.584 -0.332 0.000 1.142 304 A CA -0.702 51.254 52.037 -0.135 0.000 0.812 304 A CB 0.090 19.055 19.000 -0.058 0.000 1.074 304 A HN 0.546 nan 8.150 nan 0.000 0.497 305 F N 2.893 122.542 119.950 -0.502 0.000 2.467 305 F HA 0.596 5.123 4.527 0.001 0.000 0.336 305 F C 0.335 176.028 175.800 -0.178 0.000 1.123 305 F CA 0.166 57.910 58.000 -0.428 0.000 0.964 305 F CB 1.617 40.329 39.000 -0.479 0.000 1.136 305 F HN 0.719 nan 8.300 nan 0.000 0.447 306 S N 3.526 118.967 115.700 -0.431 0.000 2.618 306 S HA 0.894 5.365 4.470 0.001 0.000 0.277 306 S C -1.098 173.300 174.600 -0.337 0.000 1.138 306 S CA -0.287 57.802 58.200 -0.185 0.000 0.844 306 S CB 1.659 64.793 63.200 -0.110 0.000 1.127 306 S HN 1.051 nan 8.310 nan 0.000 0.474 307 S N -0.287 115.349 115.700 -0.106 0.000 2.570 307 S HA 0.977 5.448 4.470 0.001 0.000 0.270 307 S C -0.259 174.320 174.600 -0.034 0.000 1.149 307 S CA -0.402 57.747 58.200 -0.084 0.000 0.837 307 S CB 1.049 64.249 63.200 -0.001 0.000 1.124 307 S HN 2.280 nan 8.310 nan 0.000 0.465 308 G N 0.136 108.918 108.800 -0.029 0.000 2.411 308 G HA2 0.473 4.433 3.960 0.001 0.000 0.295 308 G HA3 0.473 4.433 3.960 0.001 0.000 0.295 308 G C -1.366 173.525 174.900 -0.015 0.000 1.542 308 G CA -0.458 44.631 45.100 -0.019 0.000 0.814 308 G HN 1.072 nan 8.290 nan 0.000 0.557 309 V N 1.179 121.085 119.914 -0.014 0.000 2.843 309 V HA 0.408 4.529 4.120 0.001 0.000 0.305 309 V C 1.567 177.654 176.094 -0.012 0.000 1.065 309 V CA 0.912 63.203 62.300 -0.015 0.000 1.116 309 V CB 1.104 32.915 31.823 -0.019 0.000 0.968 309 V HN 2.548 nan 8.190 nan 0.000 0.487 310 A N 3.778 126.593 122.820 -0.009 0.000 1.999 310 A HA -0.204 4.116 4.320 0.001 0.000 0.261 310 A C 0.364 177.946 177.584 -0.002 0.000 1.316 310 A CA 1.008 53.044 52.037 -0.001 0.000 0.752 310 A CB -1.375 17.623 19.000 -0.003 0.000 1.166 310 A HN 0.854 nan 8.150 nan 0.000 0.311 311 N N 0.012 118.711 118.700 -0.001 0.000 2.653 311 N HA 0.259 4.999 4.740 0.001 0.000 0.261 311 N C 0.599 176.105 175.510 -0.007 0.000 1.216 311 N CA -0.555 52.489 53.050 -0.009 0.000 0.784 311 N CB 0.791 39.265 38.487 -0.021 0.000 1.327 311 N HN 0.502 nan 8.380 nan 0.000 0.539 312 R N 0.229 120.730 120.500 0.002 0.000 2.328 312 R HA 0.124 4.464 4.340 0.001 0.000 0.200 312 R C 1.347 177.647 176.300 -0.001 0.000 0.983 312 R CA 0.614 56.722 56.100 0.013 0.000 1.062 312 R CB 0.308 30.625 30.300 0.028 0.000 0.956 312 R HN 0.378 nan 8.270 nan 0.000 0.479 313 G N 0.059 108.849 108.800 -0.017 0.000 2.762 313 G HA2 -0.056 3.905 3.960 0.001 0.000 0.209 313 G HA3 -0.056 3.905 3.960 0.001 0.000 0.209 313 G C 0.431 175.303 174.900 -0.046 0.000 1.134 313 G CA -0.192 44.894 45.100 -0.023 0.000 0.781 313 G HN 0.234 nan 8.290 nan 0.000 0.528 314 S N 0.227 115.889 115.700 -0.064 0.000 2.645 314 S HA 0.419 4.890 4.470 0.001 0.000 0.266 314 S C 1.267 175.776 174.600 -0.152 0.000 1.258 314 S CA -0.046 58.086 58.200 -0.114 0.000 0.990 314 S CB 1.771 64.903 63.200 -0.114 0.000 0.967 314 S HN -0.004 nan 8.310 nan 0.000 0.556 315 S N -0.037 115.497 115.700 -0.277 0.000 2.371 315 S HA 0.135 4.606 4.470 0.001 0.000 0.224 315 S C 0.667 175.134 174.600 -0.221 0.000 1.029 315 S CA 0.683 58.699 58.200 -0.306 0.000 0.978 315 S CB -0.298 62.511 63.200 -0.652 0.000 0.833 315 S HN 0.573 nan 8.310 nan 0.000 0.466 316 I N 1.393 121.806 120.570 -0.262 0.000 2.465 316 I HA 0.447 4.617 4.170 0.001 0.000 0.291 316 I C -0.083 176.028 176.117 -0.010 0.000 1.014 316 I CA -0.427 60.852 61.300 -0.034 0.000 1.093 316 I CB 1.649 39.666 38.000 0.029 0.000 1.267 316 I HN 0.092 nan 8.210 nan 0.000 0.431 317 R N 6.814 127.353 120.500 0.065 0.000 2.480 317 R HA 0.633 4.973 4.340 0.001 0.000 0.306 317 R C -1.355 174.994 176.300 0.082 0.000 0.958 317 R CA -0.565 55.563 56.100 0.046 0.000 0.861 317 R CB 1.550 31.868 30.300 0.030 0.000 1.171 317 R HN 0.593 nan 8.270 nan 0.000 0.445 318 I N 6.580 127.172 120.570 0.037 0.000 2.312 318 I HA 0.279 4.449 4.170 0.001 0.000 0.291 318 I C -2.001 174.090 176.117 -0.044 0.000 1.031 318 I CA -2.531 58.770 61.300 0.001 0.000 1.293 318 I CB 1.573 39.568 38.000 -0.008 0.000 1.403 318 I HN 0.397 nan 8.210 nan 0.000 0.484 319 P HA 0.014 nan 4.420 nan 0.000 0.262 319 P C 0.680 177.930 177.300 -0.083 0.000 1.182 319 P CA 0.003 63.051 63.100 -0.087 0.000 0.761 319 P CB 0.525 32.117 31.700 -0.181 0.000 0.795 320 R N 2.507 122.983 120.500 -0.040 0.000 2.103 320 R HA -0.183 4.157 4.340 0.001 0.000 0.242 320 R C 1.762 178.029 176.300 -0.054 0.000 1.142 320 R CA 2.431 58.508 56.100 -0.037 0.000 0.960 320 R CB -0.548 29.742 30.300 -0.016 0.000 0.858 320 R HN 0.495 nan 8.270 nan 0.000 0.439 321 S N 0.084 115.752 115.700 -0.053 0.000 2.359 321 S HA -0.174 4.296 4.470 0.001 0.000 0.223 321 S C 2.073 176.595 174.600 -0.130 0.000 1.039 321 S CA 1.702 59.862 58.200 -0.066 0.000 1.042 321 S CB -0.636 62.544 63.200 -0.032 0.000 0.915 321 S HN 0.152 nan 8.310 nan 0.000 0.439 322 V N 2.429 122.231 119.914 -0.186 0.000 2.255 322 V HA -0.248 3.872 4.120 0.001 0.000 0.247 322 V C 2.838 178.830 176.094 -0.171 0.000 1.051 322 V CA 1.814 63.966 62.300 -0.246 0.000 1.018 322 V CB -1.453 30.172 31.823 -0.328 0.000 0.641 322 V HN 0.591 nan 8.190 nan 0.000 0.445 323 A N 0.231 122.983 122.820 -0.114 0.000 1.873 323 A HA -0.306 4.015 4.320 0.001 0.000 0.218 323 A C 2.477 180.027 177.584 -0.056 0.000 1.193 323 A CA 3.251 55.248 52.037 -0.067 0.000 0.629 323 A CB -0.965 18.007 19.000 -0.048 0.000 0.826 323 A HN 0.553 nan 8.150 nan 0.000 0.447 324 K N -0.232 120.133 120.400 -0.058 0.000 2.152 324 K HA -0.140 4.180 4.320 0.001 0.000 0.206 324 K C 1.704 178.277 176.600 -0.045 0.000 1.048 324 K CA 1.915 58.178 56.287 -0.041 0.000 0.933 324 K CB -0.676 31.804 32.500 -0.034 0.000 0.721 324 K HN 0.765 nan 8.250 nan 0.000 0.447 325 E N -2.094 118.043 120.200 -0.105 0.000 2.452 325 E HA 0.191 4.542 4.350 0.001 0.000 0.197 325 E C 1.059 177.625 176.600 -0.056 0.000 1.022 325 E CA 0.300 56.618 56.400 -0.137 0.000 0.890 325 E CB 0.446 29.932 29.700 -0.358 0.000 0.918 325 E HN 0.668 nan 8.360 nan 0.000 0.496 326 G N 1.243 110.025 108.800 -0.031 0.000 2.179 326 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 326 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 326 G C -0.161 174.881 174.900 0.235 0.000 0.977 326 G CA 0.918 46.085 45.100 0.112 0.000 0.641 326 G HN 0.323 nan 8.290 nan 0.000 0.533 327 Y N -3.442 116.874 120.300 0.028 0.000 2.656 327 Y HA 0.740 5.290 4.550 0.001 0.000 0.334 327 Y C 0.665 176.589 175.900 0.039 0.000 1.179 327 Y CA -0.596 57.532 58.100 0.046 0.000 1.050 327 Y CB 0.816 39.307 38.460 0.052 0.000 1.308 327 Y HN 1.515 nan 8.280 nan 0.000 0.456 328 G N 0.598 109.486 108.800 0.147 0.000 2.350 328 G HA2 0.292 4.252 3.960 0.001 0.000 0.085 328 G HA3 0.292 4.252 3.960 0.001 0.000 0.085 328 G C -1.715 173.305 174.900 0.200 0.000 1.159 328 G CA 0.013 45.173 45.100 0.100 0.000 1.146 328 G HN 1.530 nan 8.290 nan 0.000 0.449 329 Y N -0.613 119.747 120.300 0.100 0.000 2.689 329 Y HA 0.852 5.403 4.550 0.001 0.000 0.333 329 Y C -0.669 175.331 175.900 0.167 0.000 1.190 329 Y CA -1.904 56.248 58.100 0.087 0.000 1.063 329 Y CB 0.934 39.397 38.460 0.004 0.000 1.294 329 Y HN 1.153 nan 8.280 nan 0.000 0.466 330 F N -0.906 119.195 119.950 0.252 0.000 2.598 330 F HA 0.731 5.258 4.527 0.001 0.000 0.327 330 F C -0.786 175.202 175.800 0.313 0.000 1.057 330 F CA -1.351 56.743 58.000 0.156 0.000 0.957 330 F CB 2.122 41.192 39.000 0.116 0.000 1.278 330 F HN 0.676 nan 8.300 nan 0.000 0.484 331 E N 1.623 122.040 120.200 0.362 0.000 2.114 331 E HA 0.117 4.468 4.350 0.001 0.000 0.266 331 E C -1.596 175.152 176.600 0.247 0.000 0.896 331 E CA -0.690 55.858 56.400 0.247 0.000 0.750 331 E CB 0.811 30.641 29.700 0.217 0.000 1.121 331 E HN 0.679 nan 8.360 nan 0.000 0.413 332 D N 4.368 124.913 120.400 0.242 0.000 2.339 332 D HA 0.069 4.709 4.640 0.001 0.000 0.241 332 D C 0.392 176.693 176.300 0.002 0.000 1.183 332 D CA -0.109 54.030 54.000 0.231 0.000 0.859 332 D CB 0.629 41.658 40.800 0.382 0.000 1.067 332 D HN 0.502 nan 8.370 nan 0.000 0.484 333 R N 3.180 123.598 120.500 -0.138 0.000 2.317 333 R HA 0.160 4.500 4.340 0.001 0.000 0.208 333 R C 1.486 177.683 176.300 -0.172 0.000 0.914 333 R CA -0.112 55.691 56.100 -0.495 0.000 1.060 333 R CB 0.558 30.526 30.300 -0.553 0.000 1.015 333 R HN 0.304 nan 8.270 nan 0.000 0.498 334 R N 1.043 121.568 120.500 0.042 0.000 2.075 334 R HA 0.041 4.382 4.340 0.001 0.000 0.226 334 R C -1.556 174.837 176.300 0.155 0.000 1.114 334 R CA 0.252 56.471 56.100 0.198 0.000 0.972 334 R CB -1.263 29.304 30.300 0.445 0.000 0.869 334 R HN 0.147 nan 8.270 nan 0.000 0.437 335 P HA 0.028 nan 4.420 nan 0.000 0.268 335 P C -0.887 176.377 177.300 -0.061 0.000 1.205 335 P CA 0.275 63.177 63.100 -0.330 0.000 0.771 335 P CB 1.004 32.316 31.700 -0.648 0.000 0.858 336 A N 2.302 125.114 122.820 -0.014 0.000 2.287 336 A HA 0.285 4.605 4.320 0.001 0.000 0.273 336 A C 1.950 179.533 177.584 -0.001 0.000 1.091 336 A CA 0.193 52.245 52.037 0.025 0.000 0.817 336 A CB -0.141 18.881 19.000 0.037 0.000 1.069 336 A HN 0.503 nan 8.150 nan 0.000 0.492 337 S N 0.550 116.274 115.700 0.040 0.000 2.392 337 S HA -0.217 4.254 4.470 0.001 0.000 0.232 337 S C 1.382 176.021 174.600 0.065 0.000 1.041 337 S CA 2.132 60.381 58.200 0.083 0.000 1.026 337 S CB -0.665 62.630 63.200 0.160 0.000 0.845 337 S HN 0.920 nan 8.310 nan 0.000 0.465 338 N N 0.752 119.476 118.700 0.040 0.000 2.370 338 N HA 0.092 4.832 4.740 0.001 0.000 0.198 338 N C 0.170 175.637 175.510 -0.072 0.000 1.156 338 N CA -0.265 52.784 53.050 -0.001 0.000 0.839 338 N CB -0.747 37.768 38.487 0.047 0.000 0.989 338 N HN 0.357 nan 8.380 nan 0.000 0.468 339 I N 1.545 122.055 120.570 -0.100 0.000 2.892 339 I HA 0.033 4.204 4.170 0.001 0.000 0.287 339 I C -0.036 175.991 176.117 -0.151 0.000 1.205 339 I CA -0.921 60.327 61.300 -0.086 0.000 1.409 339 I CB 0.376 38.295 38.000 -0.135 0.000 1.367 339 I HN 0.093 nan 8.210 nan 0.000 0.597 340 D N 8.711 129.119 120.400 0.012 0.000 2.347 340 D HA 0.247 4.888 4.640 0.001 0.000 0.235 340 D C -1.769 174.530 176.300 -0.002 0.000 1.149 340 D CA -2.216 51.842 54.000 0.096 0.000 0.850 340 D CB 1.412 42.459 40.800 0.412 0.000 1.061 340 D HN 0.288 nan 8.370 nan 0.000 0.487 341 P HA -0.223 nan 4.420 nan 0.000 0.216 341 P C 0.998 178.256 177.300 -0.070 0.000 1.150 341 P CA 1.128 64.053 63.100 -0.291 0.000 0.843 341 P CB 0.094 31.480 31.700 -0.523 0.000 0.787 342 Y N 0.062 120.489 120.300 0.212 0.000 2.128 342 Y HA -0.152 4.399 4.550 0.001 0.000 0.284 342 Y C 2.794 178.815 175.900 0.201 0.000 1.154 342 Y CA 0.739 58.997 58.100 0.264 0.000 1.149 342 Y CB -1.710 36.957 38.460 0.346 0.000 0.976 342 Y HN -0.151 nan 8.280 nan 0.000 0.505 343 L N -1.481 119.963 121.223 0.367 0.000 2.027 343 L HA -0.194 4.147 4.340 0.001 0.000 0.206 343 L C 2.361 179.313 176.870 0.136 0.000 1.074 343 L CA 0.981 55.971 54.840 0.250 0.000 0.745 343 L CB -0.889 41.356 42.059 0.310 0.000 0.898 343 L HN 0.078 nan 8.230 nan 0.000 0.433 344 V N 0.141 120.098 119.914 0.073 0.000 2.261 344 V HA -0.286 3.835 4.120 0.001 0.000 0.246 344 V C 2.783 178.841 176.094 -0.059 0.000 1.047 344 V CA 2.485 64.780 62.300 -0.009 0.000 1.015 344 V CB -0.773 30.938 31.823 -0.187 0.000 0.642 344 V HN 0.677 nan 8.190 nan 0.000 0.446 345 T N -1.777 112.671 114.554 -0.178 0.000 2.821 345 T HA -0.072 4.278 4.350 0.001 0.000 0.267 345 T C 1.929 176.699 174.700 0.116 0.000 1.046 345 T CA 1.417 63.275 62.100 -0.403 0.000 1.139 345 T CB -0.844 67.551 68.868 -0.788 0.000 0.871 345 T HN 0.477 nan 8.240 nan 0.000 0.454 346 G N 1.593 110.462 108.800 0.114 0.000 2.511 346 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 346 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 346 G C 1.472 176.340 174.900 -0.055 0.000 1.218 346 G CA 0.768 45.826 45.100 -0.070 0.000 0.788 346 G HN 0.532 nan 8.290 nan 0.000 0.560 347 I N 0.174 120.731 120.570 -0.022 0.000 2.454 347 I HA -0.118 4.052 4.170 0.001 0.000 0.254 347 I C 2.637 178.773 176.117 0.031 0.000 1.156 347 I CA 1.280 62.549 61.300 -0.051 0.000 1.433 347 I CB 0.025 37.912 38.000 -0.188 0.000 1.082 347 I HN 0.299 nan 8.210 nan 0.000 0.432 348 M N 0.097 119.764 119.600 0.112 0.000 2.086 348 M HA -0.265 4.215 4.480 0.001 0.000 0.261 348 M C 2.512 179.020 176.300 0.348 0.000 1.067 348 M CA 2.123 57.634 55.300 0.351 0.000 1.116 348 M CB -0.800 32.086 32.600 0.477 0.000 1.348 348 M HN 0.455 nan 8.290 nan 0.000 0.407 349 C N 0.523 120.008 119.300 0.309 0.000 2.432 349 C HA -0.171 4.289 4.460 0.001 0.000 0.277 349 C C 2.662 177.656 174.990 0.007 0.000 1.249 349 C CA 1.816 60.946 59.018 0.186 0.000 1.725 349 C CB -1.312 26.511 27.740 0.140 0.000 2.028 349 C HN 0.798 nan 8.230 nan 0.000 0.477 350 E N 0.086 120.295 120.200 0.016 0.000 2.086 350 E HA -0.303 4.047 4.350 0.001 0.000 0.200 350 E C 1.995 178.625 176.600 0.051 0.000 1.012 350 E CA 2.562 58.977 56.400 0.025 0.000 0.812 350 E CB -0.386 29.333 29.700 0.031 0.000 0.743 350 E HN 0.796 nan 8.360 nan 0.000 0.453 351 T N -2.273 112.356 114.554 0.126 0.000 3.051 351 T HA 0.092 4.442 4.350 0.001 0.000 0.255 351 T C 1.775 176.525 174.700 0.082 0.000 1.085 351 T CA 0.665 62.833 62.100 0.114 0.000 1.109 351 T CB 0.319 69.285 68.868 0.165 0.000 0.921 351 T HN 0.073 nan 8.240 nan 0.000 0.488 352 V N 0.316 120.299 119.914 0.115 0.000 2.500 352 V HA 0.048 4.168 4.120 0.001 0.000 0.243 352 V C 2.738 178.842 176.094 0.016 0.000 1.039 352 V CA 1.142 63.507 62.300 0.108 0.000 1.053 352 V CB -0.256 31.704 31.823 0.227 0.000 0.695 352 V HN 0.636 nan 8.190 nan 0.000 0.463 353 C N -0.406 118.827 119.300 -0.111 0.000 2.611 353 C HA 0.632 5.092 4.460 0.001 0.000 0.282 353 C C 1.173 176.006 174.990 -0.263 0.000 1.321 353 C CA 0.278 59.107 59.018 -0.316 0.000 1.747 353 C CB -0.451 26.829 27.740 -0.767 0.000 2.124 353 C HN 0.746 nan 8.230 nan 0.000 0.531 354 G N 0.176 108.884 108.800 -0.152 0.000 2.653 354 G HA2 0.459 4.419 3.960 0.001 0.000 0.656 354 G HA3 0.459 4.419 3.960 0.001 0.000 0.656 354 G C -0.558 174.453 174.900 0.185 0.000 1.419 354 G CA -0.416 44.736 45.100 0.086 0.000 0.862 354 G HN 0.600 nan 8.290 nan 0.000 0.639 355 A N 0.944 123.835 122.820 0.118 0.000 2.387 355 A HA 0.801 5.121 4.320 0.001 0.000 0.251 355 A C 0.559 178.208 177.584 0.109 0.000 1.113 355 A CA 0.353 52.449 52.037 0.098 0.000 0.794 355 A CB 0.251 19.283 19.000 0.053 0.000 1.069 355 A HN 1.391 nan 8.150 nan 0.000 0.506 356 I N -0.495 120.114 120.570 0.065 0.000 2.686 356 I HA 0.219 4.389 4.170 0.001 0.000 0.295 356 I C 0.284 176.412 176.117 0.018 0.000 1.114 356 I CA -0.599 60.722 61.300 0.034 0.000 1.038 356 I CB 2.318 40.329 38.000 0.018 0.000 1.238 356 I HN 0.904 nan 8.210 nan 0.000 0.420 357 D N 2.944 123.350 120.400 0.011 0.000 2.312 357 D HA -0.165 4.475 4.640 0.001 0.000 0.211 357 D C 1.116 177.421 176.300 0.008 0.000 0.964 357 D CA 0.954 54.959 54.000 0.009 0.000 0.877 357 D CB -0.047 40.757 40.800 0.007 0.000 0.924 357 D HN 0.570 nan 8.370 nan 0.000 0.515 358 N N 1.144 119.847 118.700 0.005 0.000 2.409 358 N HA -0.017 4.723 4.740 0.001 0.000 0.179 358 N C -0.312 175.202 175.510 0.006 0.000 1.032 358 N CA 0.724 53.777 53.050 0.005 0.000 0.898 358 N CB 0.330 38.815 38.487 -0.003 0.000 0.971 358 N HN 0.282 nan 8.380 nan 0.000 0.441 359 A N -0.843 121.979 122.820 0.003 0.000 2.589 359 A HA 0.443 4.763 4.320 0.001 0.000 0.296 359 A C -1.999 175.586 177.584 0.002 0.000 1.062 359 A CA -0.769 51.269 52.037 0.001 0.000 0.686 359 A CB 1.223 20.213 19.000 -0.017 0.000 1.282 359 A HN 0.158 nan 8.150 nan 0.000 0.404 360 D N 2.609 123.009 120.400 0.000 0.000 2.469 360 D HA 0.402 5.042 4.640 0.001 0.000 0.251 360 D C 0.852 177.143 176.300 -0.014 0.000 1.173 360 D CA -0.536 53.461 54.000 -0.005 0.000 0.882 360 D CB 0.906 41.703 40.800 -0.005 0.000 1.129 360 D HN 0.258 nan 8.370 nan 0.000 0.549 361 M N 1.565 121.153 119.600 -0.020 0.000 2.065 361 M HA -0.135 4.346 4.480 0.001 0.000 0.259 361 M C 2.155 178.429 176.300 -0.044 0.000 1.069 361 M CA 1.495 56.779 55.300 -0.026 0.000 1.110 361 M CB -1.491 31.091 32.600 -0.030 0.000 1.328 361 M HN 0.567 nan 8.290 nan 0.000 0.405 362 T N -0.207 114.300 114.554 -0.079 0.000 2.788 362 T HA -0.162 4.189 4.350 0.001 0.000 0.268 362 T C 1.876 176.494 174.700 -0.136 0.000 1.044 362 T CA 1.460 63.460 62.100 -0.168 0.000 1.139 362 T CB 0.014 68.785 68.868 -0.161 0.000 0.867 362 T HN 0.371 nan 8.240 nan 0.000 0.454 363 K N 0.483 120.851 120.400 -0.053 0.000 2.097 363 K HA -0.045 4.276 4.320 0.001 0.000 0.206 363 K C 1.175 177.804 176.600 0.047 0.000 1.049 363 K CA 0.949 57.231 56.287 -0.007 0.000 0.933 363 K CB -0.218 32.280 32.500 -0.002 0.000 0.717 363 K HN 0.389 nan 8.250 nan 0.000 0.442 364 E N 0.703 120.920 120.200 0.029 0.000 1.943 364 E HA -0.107 4.243 4.350 0.001 0.000 0.254 364 E C -1.320 175.348 176.600 0.113 0.000 1.239 364 E CA 0.503 56.900 56.400 -0.005 0.000 1.027 364 E CB -0.535 29.122 29.700 -0.071 0.000 1.087 364 E HN 0.038 nan 8.360 nan 0.000 0.437 365 F N 2.712 122.551 119.950 -0.185 0.000 3.271 365 F HA 0.103 4.630 4.527 0.001 0.000 0.432 365 F C -0.655 175.091 175.800 -0.090 0.000 1.038 365 F CA -0.567 57.352 58.000 -0.134 0.000 1.301 365 F CB 0.259 39.208 39.000 -0.085 0.000 2.756 365 F HN 0.380 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.151 120.200 -0.081 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 366 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440