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 2pzb_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLQEQIMKAL HVQPVIDPKA EIRKRVDFLK DYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVEEIRNEGG NATFIAVRLP YKXXXXXDDA QLALQFIQAD DATA SEQUENCE QSVAFDIAST VDAFSNQYEN LLDESLTDFN KGNVKARIRM VTQYAIGGQK DATA SEQUENCE GLLVIGTDHA AEAVTGFFTK FGDGGADLLP LTGLTKRQGR ALLQELGADE DATA SEQUENCE RLYLXXXXXX XXXXXXXXXX XXXXXITYDQ LDDYLEGKTV PADVAEKIEK DATA SEQUENCE RYTVSXXXXX XXXXMFDDWW KLAAALEHHH HH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.025 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 3 L N 2.714 123.937 121.223 0.001 0.000 2.046 3 L HA 0.115 4.454 4.340 -0.000 0.000 0.208 3 L C 2.553 179.397 176.870 -0.044 0.000 1.077 3 L CA 2.750 57.594 54.840 0.008 0.000 0.747 3 L CB -0.854 41.242 42.059 0.063 0.000 0.896 3 L HN 0.861 nan 8.230 nan 0.000 0.432 4 Q N -0.443 119.329 119.800 -0.047 0.000 2.030 4 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 4 Q C 2.062 177.905 176.000 -0.261 0.000 0.986 4 Q CA 2.404 58.062 55.803 -0.242 0.000 0.843 4 Q CB -0.202 28.282 28.738 -0.423 0.000 0.904 4 Q HN 0.655 nan 8.270 nan 0.000 0.420 5 E N 0.076 120.168 120.200 -0.180 0.000 2.118 5 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 5 E C 2.039 178.556 176.600 -0.139 0.000 0.992 5 E CA 1.327 57.636 56.400 -0.152 0.000 0.804 5 E CB -0.074 29.562 29.700 -0.107 0.000 0.741 5 E HN 0.464 nan 8.360 nan 0.000 0.458 6 Q N 0.679 120.407 119.800 -0.119 0.000 2.079 6 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 6 Q C 2.161 178.065 176.000 -0.160 0.000 0.974 6 Q CA 1.190 56.931 55.803 -0.103 0.000 0.840 6 Q CB 0.007 28.714 28.738 -0.052 0.000 0.898 6 Q HN 0.311 nan 8.270 nan 0.000 0.430 7 I N 0.261 120.678 120.570 -0.254 0.000 2.252 7 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 7 I C 2.489 178.464 176.117 -0.237 0.000 1.102 7 I CA 1.047 62.115 61.300 -0.386 0.000 1.385 7 I CB -0.234 37.454 38.000 -0.520 0.000 1.064 7 I HN 0.341 nan 8.210 nan 0.000 0.414 8 M N 0.301 119.775 119.600 -0.210 0.000 2.080 8 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 8 M C 2.460 178.665 176.300 -0.158 0.000 1.068 8 M CA 1.789 56.989 55.300 -0.168 0.000 1.109 8 M CB -0.483 32.010 32.600 -0.177 0.000 1.342 8 M HN 0.127 nan 8.290 nan 0.000 0.405 9 K N 0.657 120.956 120.400 -0.169 0.000 2.057 9 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 9 K C 1.880 178.305 176.600 -0.292 0.000 1.049 9 K CA 1.577 57.744 56.287 -0.199 0.000 0.931 9 K CB -0.081 32.329 32.500 -0.151 0.000 0.714 9 K HN 0.300 nan 8.250 nan 0.000 0.440 10 A N 1.157 123.852 122.820 -0.210 0.000 1.969 10 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 10 A C 1.944 179.440 177.584 -0.147 0.000 1.169 10 A CA 0.959 52.888 52.037 -0.181 0.000 0.635 10 A CB -0.254 18.692 19.000 -0.089 0.000 0.810 10 A HN 0.330 nan 8.150 nan 0.000 0.445 11 L N -2.063 119.102 121.223 -0.098 0.000 2.592 11 L HA 0.131 4.470 4.340 -0.000 0.000 0.227 11 L C 0.220 177.181 176.870 0.152 0.000 1.127 11 L CA 0.036 54.909 54.840 0.055 0.000 0.884 11 L CB -0.490 41.587 42.059 0.030 0.000 1.065 11 L HN 0.612 nan 8.230 nan 0.000 0.457 12 H N -2.214 116.835 119.070 -0.034 0.000 2.862 12 H HA -0.123 4.433 4.556 -0.000 0.000 0.290 12 H C -0.139 175.164 175.328 -0.042 0.000 1.211 12 H CA 0.187 56.213 56.048 -0.037 0.000 1.140 12 H CB -2.133 27.607 29.762 -0.037 0.000 1.341 12 H HN 0.048 nan 8.280 nan 0.000 0.392 13 V N 1.083 121.006 119.914 0.015 0.000 2.461 13 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 13 V C 0.794 176.869 176.094 -0.033 0.000 1.047 13 V CA -0.225 62.072 62.300 -0.005 0.000 0.955 13 V CB 1.609 33.420 31.823 -0.021 0.000 0.988 13 V HN 0.314 nan 8.190 nan 0.000 0.471 14 Q N 6.642 126.426 119.800 -0.026 0.000 2.245 14 Q HA 0.324 4.664 4.340 -0.000 0.000 0.256 14 Q C -1.514 174.459 176.000 -0.045 0.000 0.942 14 Q CA -1.825 53.956 55.803 -0.036 0.000 0.896 14 Q CB 1.990 30.712 28.738 -0.026 0.000 1.272 14 Q HN 0.461 nan 8.270 nan 0.000 0.442 15 P HA -0.067 nan 4.420 nan 0.000 0.219 15 P C 0.009 177.282 177.300 -0.044 0.000 1.150 15 P CA 0.852 63.918 63.100 -0.056 0.000 0.814 15 P CB 0.503 32.166 31.700 -0.062 0.000 0.787 16 V N 1.569 121.460 119.914 -0.039 0.000 2.760 16 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 16 V C 0.182 176.257 176.094 -0.031 0.000 1.077 16 V CA -0.940 61.339 62.300 -0.034 0.000 0.910 16 V CB 2.403 34.207 31.823 -0.031 0.000 1.008 16 V HN -0.013 nan 8.190 nan 0.000 0.424 17 I N 0.006 120.557 120.570 -0.031 0.000 2.892 17 I HA 0.817 4.986 4.170 -0.000 0.000 0.306 17 I C -1.254 174.846 176.117 -0.029 0.000 1.078 17 I CA -0.718 60.565 61.300 -0.030 0.000 1.032 17 I CB 2.515 40.495 38.000 -0.033 0.000 1.229 17 I HN 0.580 nan 8.210 nan 0.000 0.435 18 D N 4.420 124.805 120.400 -0.025 0.000 2.460 18 D HA 0.464 5.103 4.640 -0.000 0.000 0.232 18 D C -1.979 174.306 176.300 -0.024 0.000 1.079 18 D CA -2.303 51.683 54.000 -0.023 0.000 0.864 18 D CB 1.895 42.684 40.800 -0.017 0.000 1.048 18 D HN 0.244 nan 8.370 nan 0.000 0.523 19 P HA -0.251 nan 4.420 nan 0.000 0.218 19 P C 0.957 178.245 177.300 -0.021 0.000 1.165 19 P CA 1.768 64.849 63.100 -0.032 0.000 0.922 19 P CB 0.241 31.918 31.700 -0.039 0.000 0.794 20 K N -1.013 119.378 120.400 -0.014 0.000 2.103 20 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 20 K C 2.140 178.737 176.600 -0.006 0.000 1.048 20 K CA 1.561 57.844 56.287 -0.007 0.000 0.930 20 K CB -0.614 31.883 32.500 -0.004 0.000 0.716 20 K HN 0.087 nan 8.250 nan 0.000 0.444 21 A N 1.501 124.316 122.820 -0.008 0.000 1.929 21 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 21 A C 1.947 179.526 177.584 -0.008 0.000 1.176 21 A CA 1.179 53.212 52.037 -0.006 0.000 0.628 21 A CB -0.174 18.821 19.000 -0.007 0.000 0.816 21 A HN 0.137 nan 8.150 nan 0.000 0.444 22 E N 0.217 120.407 120.200 -0.016 0.000 2.031 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 22 E C 1.998 178.587 176.600 -0.018 0.000 0.994 22 E CA 1.216 57.603 56.400 -0.022 0.000 0.800 22 E CB -0.473 29.208 29.700 -0.031 0.000 0.752 22 E HN 0.714 nan 8.360 nan 0.000 0.447 23 I N 0.759 121.320 120.570 -0.014 0.000 2.163 23 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 23 I C 2.690 178.805 176.117 -0.003 0.000 1.085 23 I CA 1.219 62.513 61.300 -0.010 0.000 1.347 23 I CB -0.265 37.732 38.000 -0.004 0.000 1.044 23 I HN 0.022 nan 8.210 nan 0.000 0.408 24 R N 1.631 122.132 120.500 0.002 0.000 2.080 24 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 24 R C 2.238 178.552 176.300 0.023 0.000 1.137 24 R CA 1.933 58.040 56.100 0.011 0.000 0.943 24 R CB -0.484 29.822 30.300 0.010 0.000 0.846 24 R HN 0.246 nan 8.270 nan 0.000 0.431 25 K N -0.128 120.284 120.400 0.019 0.000 2.057 25 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 25 K C 2.028 178.666 176.600 0.062 0.000 1.049 25 K CA 1.655 57.962 56.287 0.034 0.000 0.931 25 K CB -0.035 32.471 32.500 0.009 0.000 0.714 25 K HN 0.151 nan 8.250 nan 0.000 0.440 26 R N 0.001 120.520 120.500 0.032 0.000 2.148 26 R HA -0.018 4.321 4.340 -0.000 0.000 0.223 26 R C 2.184 178.543 176.300 0.099 0.000 1.088 26 R CA 0.722 56.856 56.100 0.058 0.000 0.985 26 R CB 0.042 30.332 30.300 -0.018 0.000 0.880 26 R HN 0.045 nan 8.270 nan 0.000 0.451 27 V N 1.154 121.095 119.914 0.044 0.000 2.379 27 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 27 V C 1.429 177.558 176.094 0.059 0.000 1.044 27 V CA 1.762 64.072 62.300 0.016 0.000 1.036 27 V CB -0.306 31.516 31.823 -0.002 0.000 0.664 27 V HN 0.201 nan 8.190 nan 0.000 0.453 28 D N -0.240 120.209 120.400 0.083 0.000 2.144 28 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 28 D C 1.850 178.234 176.300 0.141 0.000 0.984 28 D CA 1.229 55.285 54.000 0.094 0.000 0.834 28 D CB -0.310 40.541 40.800 0.086 0.000 0.955 28 D HN 0.441 nan 8.370 nan 0.000 0.465 29 F N 1.412 121.380 119.950 0.030 0.000 2.069 29 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 29 F C 2.080 177.944 175.800 0.107 0.000 1.113 29 F CA 1.273 59.309 58.000 0.059 0.000 1.214 29 F CB -0.513 38.498 39.000 0.019 0.000 0.978 29 F HN -0.103 nan 8.300 nan 0.000 0.474 30 L N 0.231 121.430 121.223 -0.041 0.000 2.012 30 L HA -0.264 4.075 4.340 -0.000 0.000 0.210 30 L C 2.522 179.481 176.870 0.149 0.000 1.073 30 L CA 1.905 56.672 54.840 -0.121 0.000 0.748 30 L CB -0.763 41.134 42.059 -0.270 0.000 0.891 30 L HN 0.116 nan 8.230 nan 0.000 0.431 31 K N -0.203 120.269 120.400 0.121 0.000 2.026 31 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 31 K C 1.749 178.391 176.600 0.069 0.000 1.048 31 K CA 1.579 57.941 56.287 0.125 0.000 0.929 31 K CB -0.249 32.298 32.500 0.080 0.000 0.713 31 K HN 0.304 nan 8.250 nan 0.000 0.439 32 D N 0.109 120.529 120.400 0.035 0.000 2.144 32 D HA -0.174 4.465 4.640 -0.000 0.000 0.199 32 D C 1.829 178.103 176.300 -0.042 0.000 0.984 32 D CA 1.141 55.140 54.000 -0.002 0.000 0.834 32 D CB -0.312 40.493 40.800 0.009 0.000 0.955 32 D HN 0.198 nan 8.370 nan 0.000 0.465 33 Y N 1.218 121.419 120.300 -0.166 0.000 2.145 33 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 33 Y C 2.469 178.314 175.900 -0.092 0.000 1.145 33 Y CA 1.056 59.053 58.100 -0.171 0.000 1.148 33 Y CB -0.273 38.006 38.460 -0.302 0.000 0.981 33 Y HN -0.218 nan 8.280 nan 0.000 0.507 34 V N 0.359 120.345 119.914 0.120 0.000 2.407 34 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 34 V C 1.953 178.010 176.094 -0.063 0.000 1.055 34 V CA 2.201 64.480 62.300 -0.034 0.000 1.049 34 V CB -0.304 31.406 31.823 -0.189 0.000 0.662 34 V HN 0.424 nan 8.190 nan 0.000 0.455 35 K N -0.356 120.015 120.400 -0.048 0.000 2.103 35 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 35 K C 2.224 178.777 176.600 -0.079 0.000 1.052 35 K CA 1.386 57.640 56.287 -0.055 0.000 0.945 35 K CB -0.176 32.303 32.500 -0.036 0.000 0.722 35 K HN 0.346 nan 8.250 nan 0.000 0.443 36 K N 0.981 121.307 120.400 -0.122 0.000 2.155 36 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 36 K C 1.902 178.411 176.600 -0.152 0.000 1.052 36 K CA 1.692 57.884 56.287 -0.159 0.000 0.948 36 K CB 0.122 32.469 32.500 -0.255 0.000 0.728 36 K HN 0.221 nan 8.250 nan 0.000 0.448 37 T N -3.782 110.684 114.554 -0.147 0.000 3.054 37 T HA 0.164 4.514 4.350 -0.000 0.000 0.259 37 T C 1.367 176.035 174.700 -0.055 0.000 1.092 37 T CA 0.552 62.599 62.100 -0.088 0.000 1.121 37 T CB 0.221 69.072 68.868 -0.028 0.000 0.912 37 T HN 0.333 nan 8.240 nan 0.000 0.489 38 G N 1.476 110.239 108.800 -0.061 0.000 2.143 38 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.249 38 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.249 38 G C 0.305 175.171 174.900 -0.056 0.000 0.981 38 G CA 0.013 45.082 45.100 -0.052 0.000 0.665 38 G HN 1.121 nan 8.290 nan 0.000 0.528 39 A N -0.462 122.316 122.820 -0.071 0.000 2.327 39 A HA 0.679 4.999 4.320 -0.000 0.000 0.255 39 A C 1.293 178.797 177.584 -0.133 0.000 1.099 39 A CA 0.519 52.499 52.037 -0.095 0.000 0.801 39 A CB 0.381 19.313 19.000 -0.113 0.000 1.062 39 A HN 0.162 nan 8.150 nan 0.000 0.496 40 K N 0.161 120.478 120.400 -0.137 0.000 2.387 40 K HA 0.315 4.635 4.320 -0.000 0.000 0.198 40 K C 0.746 177.232 176.600 -0.191 0.000 1.022 40 K CA 0.872 57.081 56.287 -0.130 0.000 1.128 40 K CB 0.122 32.575 32.500 -0.078 0.000 0.853 40 K HN 1.149 nan 8.250 nan 0.000 0.523 41 G N 0.364 108.948 108.800 -0.361 0.000 2.291 41 G HA2 0.127 4.087 3.960 -0.000 0.000 0.249 41 G HA3 0.127 4.087 3.960 -0.000 0.000 0.249 41 G C -1.621 172.828 174.900 -0.753 0.000 1.340 41 G CA -1.032 43.734 45.100 -0.558 0.000 1.017 41 G HN 0.004 nan 8.290 nan 0.000 0.470 42 F N -1.016 119.002 119.950 0.113 0.000 2.620 42 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 42 F C 0.080 176.026 175.800 0.243 0.000 1.069 42 F CA -1.065 57.014 58.000 0.133 0.000 0.953 42 F CB 2.334 41.381 39.000 0.078 0.000 1.322 42 F HN 0.550 nan 8.300 nan 0.000 0.479 43 V N 2.962 123.086 119.914 0.350 0.000 2.841 43 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 43 V C -2.064 174.152 176.094 0.205 0.000 1.090 43 V CA -0.627 61.785 62.300 0.188 0.000 0.930 43 V CB 2.040 33.864 31.823 0.002 0.000 1.014 43 V HN 0.710 nan 8.190 nan 0.000 0.425 44 L N 5.439 126.783 121.223 0.200 0.000 2.482 44 L HA 0.909 5.249 4.340 -0.000 0.000 0.263 44 L C 0.038 176.953 176.870 0.074 0.000 0.957 44 L CA 0.368 55.307 54.840 0.165 0.000 0.836 44 L CB 2.058 44.301 42.059 0.307 0.000 1.324 44 L HN 0.820 nan 8.230 nan 0.000 0.406 45 G N 5.178 113.998 108.800 0.035 0.000 2.364 45 G HA2 0.504 4.464 3.960 -0.000 0.000 0.267 45 G HA3 0.504 4.464 3.960 -0.000 0.000 0.267 45 G C -0.578 174.352 174.900 0.050 0.000 1.233 45 G CA -0.344 44.768 45.100 0.020 0.000 0.885 45 G HN 0.433 nan 8.290 nan 0.000 0.490 46 I N 3.060 123.660 120.570 0.049 0.000 2.328 46 I HA 0.168 4.337 4.170 -0.000 0.000 0.287 46 I C 1.134 177.285 176.117 0.056 0.000 1.012 46 I CA -0.616 60.723 61.300 0.066 0.000 1.195 46 I CB 1.131 39.174 38.000 0.071 0.000 1.350 46 I HN 0.580 nan 8.210 nan 0.000 0.464 47 S N 2.924 118.657 115.700 0.056 0.000 2.523 47 S HA 0.264 4.733 4.470 -0.000 0.000 0.217 47 S C 1.298 175.926 174.600 0.047 0.000 0.996 47 S CA 0.347 58.577 58.200 0.051 0.000 0.921 47 S CB 0.661 63.890 63.200 0.049 0.000 0.829 47 S HN 0.993 nan 8.310 nan 0.000 0.495 48 G N 0.578 109.408 108.800 0.050 0.000 2.175 48 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.244 48 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.244 48 G C 0.431 175.347 174.900 0.027 0.000 0.982 48 G CA -0.251 44.873 45.100 0.040 0.000 0.641 48 G HN 1.094 nan 8.290 nan 0.000 0.527 49 G N -0.595 108.223 108.800 0.030 0.000 2.467 49 G HA2 0.470 4.429 3.960 -0.000 0.000 0.257 49 G HA3 0.470 4.429 3.960 -0.000 0.000 0.257 49 G C 0.755 175.663 174.900 0.014 0.000 1.227 49 G CA 0.790 45.899 45.100 0.014 0.000 0.835 49 G HN 0.457 nan 8.290 nan 0.000 0.556 50 Q N 0.423 120.216 119.800 -0.012 0.000 2.112 50 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 50 Q C 1.509 177.514 176.000 0.008 0.000 0.987 50 Q CA 2.144 57.942 55.803 -0.008 0.000 0.858 50 Q CB 0.002 28.713 28.738 -0.046 0.000 0.905 50 Q HN 0.677 nan 8.270 nan 0.000 0.420 51 D N -0.146 120.256 120.400 0.003 0.000 2.084 51 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 51 D C 2.133 178.450 176.300 0.029 0.000 0.990 51 D CA 1.841 55.848 54.000 0.013 0.000 0.826 51 D CB -0.424 40.386 40.800 0.017 0.000 0.971 51 D HN 0.387 nan 8.370 nan 0.000 0.453 52 S N -0.214 115.511 115.700 0.040 0.000 2.402 52 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 52 S C 2.033 176.687 174.600 0.090 0.000 1.021 52 S CA 1.282 59.517 58.200 0.058 0.000 0.974 52 S CB -0.662 62.575 63.200 0.063 0.000 0.800 52 S HN 0.111 nan 8.310 nan 0.000 0.484 53 T N 2.712 117.329 114.554 0.104 0.000 2.746 53 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 53 T C 1.661 176.497 174.700 0.226 0.000 1.039 53 T CA 1.375 63.582 62.100 0.179 0.000 1.142 53 T CB -0.507 68.451 68.868 0.149 0.000 0.866 53 T HN 0.313 nan 8.240 nan 0.000 0.444 54 L N 1.455 122.762 121.223 0.140 0.000 2.044 54 L HA 0.224 4.564 4.340 -0.000 0.000 0.205 54 L C 2.597 179.494 176.870 0.044 0.000 1.075 54 L CA 1.865 56.779 54.840 0.124 0.000 0.747 54 L CB -1.134 40.954 42.059 0.049 0.000 0.903 54 L HN 0.199 nan 8.230 nan 0.000 0.435 55 A N -0.512 122.308 122.820 -0.000 0.000 1.972 55 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 55 A C 2.297 179.787 177.584 -0.157 0.000 1.169 55 A CA 1.469 53.458 52.037 -0.081 0.000 0.635 55 A CB -1.530 17.432 19.000 -0.064 0.000 0.810 55 A HN 0.549 nan 8.150 nan 0.000 0.446 56 G N -0.498 108.273 108.800 -0.048 0.000 2.404 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 56 G C 1.700 176.486 174.900 -0.189 0.000 1.174 56 G CA 1.149 46.223 45.100 -0.044 0.000 0.780 56 G HN 0.493 nan 8.290 nan 0.000 0.537 57 R N 0.450 120.889 120.500 -0.102 0.000 2.092 57 R HA 0.140 4.479 4.340 -0.000 0.000 0.231 57 R C 2.518 178.685 176.300 -0.221 0.000 1.119 57 R CA 0.956 56.922 56.100 -0.223 0.000 0.970 57 R CB -0.774 29.376 30.300 -0.251 0.000 0.864 57 R HN 0.414 nan 8.270 nan 0.000 0.440 58 L N -0.442 120.664 121.223 -0.195 0.000 2.093 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 58 L C 2.397 179.064 176.870 -0.338 0.000 1.085 58 L CA 1.266 55.982 54.840 -0.206 0.000 0.755 58 L CB -0.592 41.368 42.059 -0.164 0.000 0.904 58 L HN 0.277 nan 8.230 nan 0.000 0.435 59 A N -0.473 122.008 122.820 -0.566 0.000 1.930 59 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 59 A C 2.214 179.462 177.584 -0.561 0.000 1.175 59 A CA 1.621 53.153 52.037 -0.842 0.000 0.627 59 A CB -0.404 17.720 19.000 -1.460 0.000 0.815 59 A HN 0.366 nan 8.150 nan 0.000 0.443 60 Q N 0.104 119.621 119.800 -0.472 0.000 2.079 60 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 60 Q C 1.842 177.803 176.000 -0.065 0.000 0.974 60 Q CA 1.590 57.332 55.803 -0.102 0.000 0.840 60 Q CB -0.543 28.200 28.738 0.008 0.000 0.898 60 Q HN 0.642 nan 8.270 nan 0.000 0.430 61 L N -0.219 120.937 121.223 -0.112 0.000 2.042 61 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 61 L C 2.383 179.233 176.870 -0.033 0.000 1.076 61 L CA 1.145 55.946 54.840 -0.066 0.000 0.749 61 L CB -0.800 41.214 42.059 -0.075 0.000 0.893 61 L HN 0.305 nan 8.230 nan 0.000 0.432 62 A N 0.182 122.971 122.820 -0.052 0.000 1.877 62 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 62 A C 2.316 179.959 177.584 0.097 0.000 1.186 62 A CA 2.019 54.068 52.037 0.020 0.000 0.620 62 A CB -0.953 18.042 19.000 -0.007 0.000 0.822 62 A HN 0.322 nan 8.150 nan 0.000 0.443 63 V N -2.120 117.873 119.914 0.133 0.000 2.515 63 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 63 V C 1.836 177.975 176.094 0.075 0.000 1.058 63 V CA 2.226 64.609 62.300 0.137 0.000 1.064 63 V CB -1.017 30.917 31.823 0.186 0.000 0.675 63 V HN 0.594 nan 8.190 nan 0.000 0.461 64 E N 0.550 120.782 120.200 0.055 0.000 2.150 64 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 64 E C 2.282 178.898 176.600 0.026 0.000 0.985 64 E CA 1.495 57.915 56.400 0.035 0.000 0.814 64 E CB -0.113 29.600 29.700 0.021 0.000 0.752 64 E HN 0.759 nan 8.360 nan 0.000 0.466 65 E N 0.509 120.725 120.200 0.026 0.000 2.158 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 65 E C 2.142 178.757 176.600 0.025 0.000 0.982 65 E CA 0.507 56.921 56.400 0.022 0.000 0.823 65 E CB 0.037 29.749 29.700 0.021 0.000 0.766 65 E HN 0.288 nan 8.360 nan 0.000 0.468 66 I N 1.025 121.615 120.570 0.034 0.000 2.226 66 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 66 I C 2.540 178.667 176.117 0.017 0.000 1.100 66 I CA 1.116 62.431 61.300 0.026 0.000 1.374 66 I CB -0.192 37.826 38.000 0.030 0.000 1.057 66 I HN 0.039 nan 8.210 nan 0.000 0.413 67 R N 0.695 121.207 120.500 0.020 0.000 2.075 67 R HA -0.109 4.230 4.340 -0.000 0.000 0.232 67 R C 2.020 178.327 176.300 0.012 0.000 1.126 67 R CA 1.586 57.695 56.100 0.014 0.000 0.963 67 R CB -0.525 29.786 30.300 0.019 0.000 0.858 67 R HN 0.522 nan 8.270 nan 0.000 0.435 68 N N 0.783 119.491 118.700 0.013 0.000 2.149 68 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 68 N C 1.067 176.583 175.510 0.009 0.000 1.019 68 N CA 0.980 54.037 53.050 0.011 0.000 0.857 68 N CB -0.038 38.456 38.487 0.011 0.000 0.997 68 N HN 0.313 nan 8.380 nan 0.000 0.426 69 E N -0.323 119.883 120.200 0.010 0.000 2.511 69 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 69 E C 0.919 177.522 176.600 0.005 0.000 1.066 69 E CA 0.146 56.551 56.400 0.008 0.000 0.871 69 E CB 0.172 29.877 29.700 0.009 0.000 0.863 69 E HN 0.486 nan 8.360 nan 0.000 0.520 70 G N 0.345 109.148 108.800 0.005 0.000 2.175 70 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 70 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 70 G C 0.451 175.351 174.900 -0.000 0.000 0.982 70 G CA -0.284 44.817 45.100 0.002 0.000 0.641 70 G HN 0.499 nan 8.290 nan 0.000 0.527 71 G N -0.680 108.119 108.800 -0.000 0.000 2.531 71 G HA2 0.546 4.506 3.960 -0.000 0.000 0.313 71 G HA3 0.546 4.506 3.960 -0.000 0.000 0.313 71 G C -0.424 174.472 174.900 -0.007 0.000 1.238 71 G CA -0.601 44.495 45.100 -0.005 0.000 0.994 71 G HN 0.232 nan 8.290 nan 0.000 0.493 72 N N 0.211 118.902 118.700 -0.015 0.000 2.424 72 N HA 0.606 5.345 4.740 -0.000 0.000 0.271 72 N C -0.589 174.903 175.510 -0.031 0.000 0.985 72 N CA -0.099 52.940 53.050 -0.018 0.000 0.921 72 N CB 1.853 40.327 38.487 -0.022 0.000 1.149 72 N HN 0.762 nan 8.380 nan 0.000 0.492 73 A N 1.359 124.167 122.820 -0.020 0.000 2.594 73 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 73 A C -0.966 176.625 177.584 0.011 0.000 1.061 73 A CA -0.567 51.451 52.037 -0.031 0.000 0.689 73 A CB 1.368 20.355 19.000 -0.021 0.000 1.280 73 A HN 0.409 nan 8.150 nan 0.000 0.406 74 T N 0.934 115.498 114.554 0.018 0.000 2.916 74 T HA 0.644 4.994 4.350 -0.000 0.000 0.305 74 T C -1.534 173.281 174.700 0.191 0.000 1.119 74 T CA -0.291 61.856 62.100 0.079 0.000 1.008 74 T CB 1.356 70.241 68.868 0.029 0.000 1.129 74 T HN 1.036 nan 8.240 nan 0.000 0.480 75 F N 2.961 122.943 119.950 0.053 0.000 2.493 75 F HA 0.729 5.256 4.527 -0.000 0.000 0.329 75 F C -1.506 174.322 175.800 0.046 0.000 1.126 75 F CA -1.841 56.216 58.000 0.095 0.000 0.937 75 F CB 0.653 39.726 39.000 0.122 0.000 1.146 75 F HN 0.463 nan 8.300 nan 0.000 0.442 76 I N 6.204 126.510 120.570 -0.440 0.000 2.355 76 I HA 0.536 4.706 4.170 -0.000 0.000 0.288 76 I C -0.240 175.398 176.117 -0.798 0.000 0.999 76 I CA -0.840 60.148 61.300 -0.520 0.000 1.163 76 I CB 1.449 39.327 38.000 -0.202 0.000 1.316 76 I HN 0.782 nan 8.210 nan 0.000 0.454 77 A N 6.331 128.668 122.820 -0.806 0.000 2.301 77 A HA 0.705 5.025 4.320 -0.000 0.000 0.312 77 A C -0.771 176.683 177.584 -0.216 0.000 1.182 77 A CA -0.484 51.246 52.037 -0.510 0.000 0.826 77 A CB 1.506 20.279 19.000 -0.377 0.000 1.134 77 A HN 0.504 nan 8.150 nan 0.000 0.501 78 V N 3.668 123.517 119.914 -0.107 0.000 2.577 78 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 78 V C -0.256 175.839 176.094 0.001 0.000 1.042 78 V CA -0.759 61.513 62.300 -0.046 0.000 0.872 78 V CB 1.629 33.416 31.823 -0.060 0.000 0.998 78 V HN 1.000 nan 8.190 nan 0.000 0.423 79 R N 5.126 125.645 120.500 0.032 0.000 2.297 79 R HA 0.607 4.946 4.340 -0.000 0.000 0.308 79 R C -0.938 175.415 176.300 0.088 0.000 1.029 79 R CA -0.508 55.623 56.100 0.052 0.000 0.929 79 R CB 1.055 31.383 30.300 0.047 0.000 1.046 79 R HN 0.763 nan 8.270 nan 0.000 0.461 80 L N 6.876 128.149 121.223 0.084 0.000 2.784 80 L HA 0.354 4.693 4.340 -0.000 0.000 0.241 80 L C -2.004 174.940 176.870 0.123 0.000 1.352 80 L CA -1.669 53.243 54.840 0.120 0.000 0.911 80 L CB 1.136 43.239 42.059 0.073 0.000 1.227 80 L HN 0.427 nan 8.230 nan 0.000 0.501 81 P HA -0.058 nan 4.420 nan 0.000 0.272 81 P C -1.292 176.100 177.300 0.153 0.000 1.230 81 P CA -0.109 63.056 63.100 0.108 0.000 0.788 81 P CB 1.017 32.755 31.700 0.063 0.000 0.949 82 Y N 3.228 123.543 120.300 0.024 0.000 2.587 82 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 82 Y C 0.397 176.304 175.900 0.012 0.000 0.980 82 Y CA -0.255 57.855 58.100 0.017 0.000 1.272 82 Y CB -0.013 38.447 38.460 -0.000 0.000 1.094 82 Y HN 0.542 nan 8.280 nan 0.000 0.503 90 D N 1.448 121.856 120.400 0.012 0.000 2.228 90 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 90 D C 1.845 178.159 176.300 0.025 0.000 0.988 90 D CA 1.269 55.274 54.000 0.009 0.000 0.864 90 D CB 0.081 40.882 40.800 0.003 0.000 0.928 90 D HN 0.409 nan 8.370 nan 0.000 0.469 91 A N 0.950 123.789 122.820 0.032 0.000 1.933 91 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 91 A C 2.178 179.789 177.584 0.046 0.000 1.175 91 A CA 1.189 53.252 52.037 0.043 0.000 0.628 91 A CB -0.285 18.740 19.000 0.041 0.000 0.814 91 A HN 0.089 nan 8.150 nan 0.000 0.444 92 Q N -0.969 118.852 119.800 0.035 0.000 2.050 92 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 92 Q C 2.109 178.135 176.000 0.045 0.000 0.980 92 Q CA 1.357 57.181 55.803 0.034 0.000 0.840 92 Q CB -0.681 28.071 28.738 0.023 0.000 0.898 92 Q HN 0.575 nan 8.270 nan 0.000 0.424 93 L N 0.674 121.920 121.223 0.039 0.000 2.131 93 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 93 L C 2.050 178.974 176.870 0.091 0.000 1.092 93 L CA 1.896 56.763 54.840 0.044 0.000 0.759 93 L CB -0.811 41.254 42.059 0.009 0.000 0.903 93 L HN 0.126 nan 8.230 nan 0.000 0.435 94 A N -0.685 122.193 122.820 0.097 0.000 1.873 94 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 94 A C 2.239 179.939 177.584 0.193 0.000 1.186 94 A CA 1.730 53.867 52.037 0.166 0.000 0.616 94 A CB -0.802 18.275 19.000 0.129 0.000 0.823 94 A HN 0.457 nan 8.150 nan 0.000 0.442 95 L N -0.561 120.733 121.223 0.118 0.000 2.083 95 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 95 L C 2.829 179.749 176.870 0.082 0.000 1.083 95 L CA 1.540 56.432 54.840 0.087 0.000 0.752 95 L CB -0.560 41.528 42.059 0.048 0.000 0.899 95 L HN 0.508 nan 8.230 nan 0.000 0.433 96 Q N -1.092 118.767 119.800 0.098 0.000 2.224 96 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 96 Q C 2.062 178.142 176.000 0.132 0.000 0.970 96 Q CA 1.361 57.218 55.803 0.090 0.000 0.865 96 Q CB -0.132 28.654 28.738 0.081 0.000 0.922 96 Q HN 0.457 nan 8.270 nan 0.000 0.445 97 F N 1.091 121.061 119.950 0.032 0.000 2.187 97 F HA -0.040 4.486 4.527 -0.000 0.000 0.295 97 F C 1.762 177.592 175.800 0.050 0.000 1.091 97 F CA 0.852 58.874 58.000 0.037 0.000 1.308 97 F CB -0.153 38.870 39.000 0.037 0.000 1.030 97 F HN -0.106 nan 8.300 nan 0.000 0.487 98 I N 0.144 120.605 120.570 -0.182 0.000 2.226 98 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 98 I C 0.641 176.679 176.117 -0.131 0.000 1.100 98 I CA 1.106 62.261 61.300 -0.241 0.000 1.374 98 I CB -0.565 37.465 38.000 0.050 0.000 1.057 98 I HN 0.152 nan 8.210 nan 0.000 0.413 99 Q N 0.135 119.911 119.800 -0.041 0.000 2.453 99 Q HA -0.162 4.177 4.340 -0.000 0.000 0.330 99 Q C -0.025 175.991 176.000 0.027 0.000 1.417 99 Q CA 0.759 56.553 55.803 -0.014 0.000 0.902 99 Q CB -1.726 26.989 28.738 -0.038 0.000 1.154 99 Q HN 0.561 nan 8.270 nan 0.000 0.395 100 A N 0.232 123.081 122.820 0.048 0.000 2.366 100 A HA 0.221 4.541 4.320 -0.000 0.000 0.249 100 A C 1.215 178.800 177.584 0.002 0.000 1.084 100 A CA 0.113 52.190 52.037 0.067 0.000 0.794 100 A CB 0.422 19.325 19.000 -0.161 0.000 1.034 100 A HN 0.259 nan 8.150 nan 0.000 0.491 101 D N -0.070 120.343 120.400 0.020 0.000 2.123 101 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 101 D C 0.367 176.640 176.300 -0.046 0.000 0.992 101 D CA 1.636 55.638 54.000 0.003 0.000 0.833 101 D CB 0.112 40.930 40.800 0.030 0.000 0.954 101 D HN 0.650 nan 8.370 nan 0.000 0.455 102 Q N -0.681 119.052 119.800 -0.111 0.000 2.331 102 Q HA 0.496 4.836 4.340 -0.000 0.000 0.272 102 Q C -1.297 174.606 176.000 -0.161 0.000 1.062 102 Q CA -0.411 55.326 55.803 -0.110 0.000 0.806 102 Q CB 2.795 31.475 28.738 -0.097 0.000 1.312 102 Q HN -0.194 nan 8.270 nan 0.000 0.431 103 S N 1.415 117.054 115.700 -0.101 0.000 2.552 103 S HA 0.560 5.030 4.470 -0.000 0.000 0.314 103 S C -0.719 173.852 174.600 -0.049 0.000 1.099 103 S CA -0.566 57.578 58.200 -0.092 0.000 1.070 103 S CB 1.346 64.512 63.200 -0.057 0.000 0.998 103 S HN 0.328 nan 8.310 nan 0.000 0.474 104 V N 2.273 122.165 119.914 -0.038 0.000 2.581 104 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 104 V C -0.013 176.110 176.094 0.048 0.000 1.041 104 V CA -0.862 61.446 62.300 0.014 0.000 0.907 104 V CB 1.751 33.596 31.823 0.036 0.000 0.994 104 V HN 0.937 nan 8.190 nan 0.000 0.442 105 A N 4.373 127.231 122.820 0.063 0.000 2.267 105 A HA 0.760 5.080 4.320 -0.000 0.000 0.315 105 A C -1.090 176.565 177.584 0.119 0.000 1.297 105 A CA -0.252 51.828 52.037 0.072 0.000 0.865 105 A CB 0.150 19.167 19.000 0.027 0.000 1.165 105 A HN 0.783 nan 8.150 nan 0.000 0.513 106 F N 3.317 123.264 119.950 -0.005 0.000 2.430 106 F HA 0.262 4.789 4.527 -0.000 0.000 0.362 106 F C -0.137 175.670 175.800 0.011 0.000 1.103 106 F CA -0.595 57.406 58.000 0.001 0.000 1.045 106 F CB 0.899 39.900 39.000 0.001 0.000 1.276 106 F HN 0.595 nan 8.300 nan 0.000 0.444 107 D N 6.312 126.706 120.400 -0.010 0.000 2.348 107 D HA 0.066 4.705 4.640 -0.000 0.000 0.253 107 D C 1.178 177.549 176.300 0.118 0.000 1.161 107 D CA 0.047 54.074 54.000 0.045 0.000 0.876 107 D CB 1.024 41.793 40.800 -0.052 0.000 1.160 107 D HN 0.741 nan 8.370 nan 0.000 0.459 108 I N 1.270 121.986 120.570 0.244 0.000 3.793 108 I HA 0.137 4.307 4.170 -0.000 0.000 0.315 108 I C 1.774 178.045 176.117 0.256 0.000 1.275 108 I CA -0.185 61.290 61.300 0.291 0.000 1.214 108 I CB 0.174 38.331 38.000 0.261 0.000 1.018 108 I HN 0.250 nan 8.210 nan 0.000 0.439 109 A N 2.509 125.446 122.820 0.196 0.000 1.892 109 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 109 A C 2.622 180.289 177.584 0.139 0.000 1.188 109 A CA 2.696 54.823 52.037 0.150 0.000 0.631 109 A CB -1.105 17.754 19.000 -0.234 0.000 0.822 109 A HN 0.693 nan 8.150 nan 0.000 0.447 110 S N -1.248 114.492 115.700 0.066 0.000 2.399 110 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 110 S C 1.806 176.469 174.600 0.105 0.000 1.022 110 S CA 1.977 60.212 58.200 0.059 0.000 0.983 110 S CB -1.041 62.166 63.200 0.012 0.000 0.803 110 S HN 0.513 nan 8.310 nan 0.000 0.480 111 T N 1.992 116.628 114.554 0.137 0.000 2.809 111 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 111 T C 1.937 176.740 174.700 0.172 0.000 1.039 111 T CA 1.178 63.368 62.100 0.151 0.000 1.141 111 T CB -0.516 68.451 68.868 0.165 0.000 0.869 111 T HN 0.269 nan 8.240 nan 0.000 0.437 112 V N 2.353 122.377 119.914 0.183 0.000 2.343 112 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 112 V C 2.255 178.482 176.094 0.221 0.000 1.051 112 V CA 1.760 64.162 62.300 0.169 0.000 1.036 112 V CB -0.542 31.350 31.823 0.116 0.000 0.654 112 V HN 0.425 nan 8.190 nan 0.000 0.451 113 D N 0.167 120.704 120.400 0.228 0.000 2.183 113 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 113 D C 2.198 178.578 176.300 0.134 0.000 0.969 113 D CA 1.406 55.513 54.000 0.179 0.000 0.842 113 D CB -0.234 40.655 40.800 0.148 0.000 0.957 113 D HN 0.444 nan 8.370 nan 0.000 0.484 114 A N 0.373 123.275 122.820 0.138 0.000 1.898 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 114 A C 2.058 179.715 177.584 0.121 0.000 1.181 114 A CA 0.847 52.950 52.037 0.109 0.000 0.620 114 A CB -0.881 18.185 19.000 0.110 0.000 0.819 114 A HN 0.248 nan 8.150 nan 0.000 0.442 115 F N 1.239 121.223 119.950 0.056 0.000 2.113 115 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 115 F C 2.541 178.392 175.800 0.085 0.000 1.103 115 F CA 1.882 59.918 58.000 0.060 0.000 1.248 115 F CB -0.380 38.640 39.000 0.034 0.000 0.999 115 F HN 0.187 nan 8.300 nan 0.000 0.475 116 S N 0.458 116.226 115.700 0.114 0.000 2.383 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 116 S C 1.673 176.267 174.600 -0.011 0.000 1.030 116 S CA 1.756 59.980 58.200 0.039 0.000 1.002 116 S CB -0.782 62.481 63.200 0.105 0.000 0.829 116 S HN 0.550 nan 8.310 nan 0.000 0.467 117 N N 0.545 119.244 118.700 -0.001 0.000 2.188 117 N HA -0.132 4.607 4.740 -0.000 0.000 0.184 117 N C 1.940 177.417 175.510 -0.055 0.000 1.018 117 N CA 0.917 53.962 53.050 -0.008 0.000 0.858 117 N CB -0.108 38.386 38.487 0.010 0.000 0.989 117 N HN 0.271 nan 8.380 nan 0.000 0.426 118 Q N 0.362 120.097 119.800 -0.108 0.000 2.079 118 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 118 Q C 1.742 177.614 176.000 -0.213 0.000 0.974 118 Q CA 1.361 57.075 55.803 -0.148 0.000 0.840 118 Q CB -0.337 28.306 28.738 -0.159 0.000 0.898 118 Q HN 0.446 nan 8.270 nan 0.000 0.430 119 Y N 1.173 121.216 120.300 -0.430 0.000 2.097 119 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 119 Y C 1.806 177.594 175.900 -0.188 0.000 1.152 119 Y CA 2.347 60.214 58.100 -0.388 0.000 1.136 119 Y CB -0.061 38.076 38.460 -0.539 0.000 0.975 119 Y HN 0.245 nan 8.280 nan 0.000 0.498 120 E N -0.450 119.781 120.200 0.052 0.000 2.160 120 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 120 E C 1.834 178.395 176.600 -0.066 0.000 0.991 120 E CA 1.028 57.450 56.400 0.037 0.000 0.810 120 E CB -0.214 29.526 29.700 0.067 0.000 0.742 120 E HN 0.512 nan 8.360 nan 0.000 0.466 121 N N 0.377 119.022 118.700 -0.091 0.000 2.300 121 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 121 N C 1.768 177.203 175.510 -0.125 0.000 1.016 121 N CA 0.707 53.704 53.050 -0.089 0.000 0.876 121 N CB 0.213 38.658 38.487 -0.069 0.000 0.979 121 N HN 0.187 nan 8.380 nan 0.000 0.432 122 L N -0.303 120.803 121.223 -0.196 0.000 2.408 122 L HA 0.124 4.463 4.340 -0.000 0.000 0.215 122 L C 1.492 178.212 176.870 -0.251 0.000 1.081 122 L CA 0.255 54.974 54.840 -0.202 0.000 0.840 122 L CB 0.115 42.050 42.059 -0.206 0.000 1.002 122 L HN 0.059 nan 8.230 nan 0.000 0.468 123 L N -0.587 120.399 121.223 -0.396 0.000 2.554 123 L HA 0.078 4.418 4.340 -0.000 0.000 0.225 123 L C 0.271 177.026 176.870 -0.193 0.000 1.104 123 L CA 0.670 55.280 54.840 -0.384 0.000 0.866 123 L CB -0.739 40.846 42.059 -0.790 0.000 1.047 123 L HN 0.294 nan 8.230 nan 0.000 0.468 124 D N 2.185 122.496 120.400 -0.148 0.000 2.746 124 D HA -0.212 4.428 4.640 -0.000 0.000 0.241 124 D C 0.069 176.364 176.300 -0.008 0.000 1.140 124 D CA 1.026 54.990 54.000 -0.060 0.000 0.707 124 D CB -0.392 40.380 40.800 -0.048 0.000 1.034 124 D HN 0.727 nan 8.370 nan 0.000 0.423 125 E N -1.936 118.283 120.200 0.031 0.000 2.392 125 E HA 0.460 4.809 4.350 -0.000 0.000 0.281 125 E C -1.076 175.623 176.600 0.165 0.000 1.088 125 E CA -0.925 55.537 56.400 0.103 0.000 0.850 125 E CB 0.350 30.132 29.700 0.137 0.000 1.267 125 E HN 0.130 nan 8.360 nan 0.000 0.438 126 S N 1.522 117.308 115.700 0.144 0.000 2.554 126 S HA 0.478 4.947 4.470 -0.000 0.000 0.278 126 S C 0.284 174.947 174.600 0.105 0.000 1.242 126 S CA -0.950 57.327 58.200 0.129 0.000 1.051 126 S CB 0.532 63.790 63.200 0.096 0.000 0.986 126 S HN 0.492 nan 8.310 nan 0.000 0.502 127 L N 3.518 124.765 121.223 0.040 0.000 2.455 127 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 127 L C 1.395 178.242 176.870 -0.039 0.000 1.174 127 L CA -0.402 54.390 54.840 -0.080 0.000 0.869 127 L CB 0.418 42.385 42.059 -0.153 0.000 1.130 127 L HN 0.963 nan 8.230 nan 0.000 0.474 128 T N -1.765 112.749 114.554 -0.067 0.000 2.766 128 T HA 0.058 4.408 4.350 -0.000 0.000 0.295 128 T C 0.787 175.474 174.700 -0.020 0.000 1.024 128 T CA -0.827 61.240 62.100 -0.055 0.000 1.018 128 T CB 0.992 69.741 68.868 -0.198 0.000 1.002 128 T HN 0.499 nan 8.240 nan 0.000 0.532 129 D N -0.253 120.170 120.400 0.038 0.000 2.123 129 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 129 D C 1.424 177.709 176.300 -0.026 0.000 0.992 129 D CA 0.996 55.005 54.000 0.016 0.000 0.833 129 D CB -0.438 40.418 40.800 0.092 0.000 0.954 129 D HN 0.601 nan 8.370 nan 0.000 0.455 130 F N 1.706 121.620 119.950 -0.061 0.000 2.102 130 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 130 F C 1.926 177.669 175.800 -0.095 0.000 1.105 130 F CA 1.180 59.155 58.000 -0.041 0.000 1.239 130 F CB -0.093 38.794 39.000 -0.190 0.000 0.991 130 F HN -0.135 nan 8.300 nan 0.000 0.474 131 N N 0.534 119.244 118.700 0.018 0.000 2.244 131 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 131 N C 1.814 177.157 175.510 -0.279 0.000 1.016 131 N CA 1.000 53.988 53.050 -0.103 0.000 0.866 131 N CB -0.425 38.033 38.487 -0.048 0.000 0.980 131 N HN 0.380 nan 8.380 nan 0.000 0.430 132 K N 0.674 120.900 120.400 -0.290 0.000 2.217 132 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 132 K C 1.914 178.188 176.600 -0.544 0.000 1.051 132 K CA 0.895 56.983 56.287 -0.332 0.000 0.952 132 K CB -0.147 32.200 32.500 -0.255 0.000 0.736 132 K HN 0.115 nan 8.250 nan 0.000 0.453 133 G N 1.144 109.447 108.800 -0.828 0.000 2.418 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 133 G C 1.328 175.470 174.900 -1.263 0.000 1.158 133 G CA 0.621 44.773 45.100 -1.579 0.000 0.771 133 G HN 0.279 nan 8.290 nan 0.000 0.545 134 N N 0.235 118.443 118.700 -0.819 0.000 2.270 134 N HA -0.060 4.679 4.740 -0.000 0.000 0.181 134 N C 2.338 177.649 175.510 -0.332 0.000 1.016 134 N CA 0.777 53.597 53.050 -0.384 0.000 0.870 134 N CB -0.143 38.215 38.487 -0.216 0.000 0.979 134 N HN 0.193 nan 8.380 nan 0.000 0.431 135 V N 1.749 121.437 119.914 -0.376 0.000 2.307 135 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 135 V C 2.169 178.067 176.094 -0.327 0.000 1.045 135 V CA 1.496 63.574 62.300 -0.370 0.000 1.024 135 V CB -0.334 31.274 31.823 -0.358 0.000 0.651 135 V HN 0.275 nan 8.190 nan 0.000 0.449 136 K N 0.343 120.526 120.400 -0.363 0.000 2.063 136 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 136 K C 2.303 178.779 176.600 -0.207 0.000 1.048 136 K CA 1.578 57.683 56.287 -0.304 0.000 0.928 136 K CB -0.462 31.800 32.500 -0.397 0.000 0.713 136 K HN 0.478 nan 8.250 nan 0.000 0.442 137 A N 1.563 124.255 122.820 -0.214 0.000 1.902 137 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 137 A C 2.053 179.585 177.584 -0.087 0.000 1.181 137 A CA 1.344 53.318 52.037 -0.105 0.000 0.623 137 A CB -0.367 18.607 19.000 -0.044 0.000 0.818 137 A HN 0.210 nan 8.150 nan 0.000 0.443 138 R N -0.700 119.724 120.500 -0.126 0.000 2.115 138 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 138 R C 1.780 178.019 176.300 -0.102 0.000 1.111 138 R CA 1.137 57.171 56.100 -0.110 0.000 0.976 138 R CB -0.277 29.929 30.300 -0.156 0.000 0.870 138 R HN 0.415 nan 8.270 nan 0.000 0.445 139 I N 0.811 121.306 120.570 -0.125 0.000 2.439 139 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 139 I C 2.150 178.231 176.117 -0.058 0.000 1.139 139 I CA 1.301 62.549 61.300 -0.086 0.000 1.438 139 I CB -0.773 37.183 38.000 -0.073 0.000 1.085 139 I HN 0.146 nan 8.210 nan 0.000 0.427 140 R N -0.268 120.199 120.500 -0.055 0.000 2.120 140 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 140 R C 2.101 178.374 176.300 -0.045 0.000 1.123 140 R CA 1.124 57.195 56.100 -0.048 0.000 0.975 140 R CB -0.114 30.169 30.300 -0.028 0.000 0.866 140 R HN 0.253 nan 8.270 nan 0.000 0.446 141 M N -0.073 119.524 119.600 -0.005 0.000 2.288 141 M HA -0.061 4.418 4.480 -0.000 0.000 0.266 141 M C 2.304 178.679 176.300 0.125 0.000 1.072 141 M CA 1.048 56.397 55.300 0.082 0.000 1.132 141 M CB -0.572 32.099 32.600 0.120 0.000 1.386 141 M HN -0.062 nan 8.290 nan 0.000 0.432 142 V N 0.458 120.389 119.914 0.028 0.000 2.332 142 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 142 V C 2.385 178.465 176.094 -0.022 0.000 1.055 142 V CA 2.169 64.478 62.300 0.016 0.000 1.038 142 V CB -1.246 30.562 31.823 -0.026 0.000 0.651 142 V HN 0.461 nan 8.190 nan 0.000 0.450 143 T N -0.594 113.880 114.554 -0.134 0.000 2.674 143 T HA -0.255 4.095 4.350 -0.000 0.000 0.265 143 T C 1.927 176.484 174.700 -0.239 0.000 1.039 143 T CA 1.692 63.590 62.100 -0.336 0.000 1.150 143 T CB -0.290 68.209 68.868 -0.616 0.000 0.864 143 T HN 0.535 nan 8.240 nan 0.000 0.427 144 Q N -0.290 119.414 119.800 -0.159 0.000 2.096 144 Q HA -0.117 4.222 4.340 -0.000 0.000 0.204 144 Q C 2.012 177.911 176.000 -0.168 0.000 0.982 144 Q CA 1.594 57.300 55.803 -0.162 0.000 0.850 144 Q CB -0.319 28.322 28.738 -0.162 0.000 0.901 144 Q HN 0.610 nan 8.270 nan 0.000 0.422 145 Y N -0.256 120.005 120.300 -0.065 0.000 2.373 145 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 145 Y C 2.244 178.119 175.900 -0.041 0.000 1.129 145 Y CA 0.734 58.812 58.100 -0.037 0.000 1.226 145 Y CB -0.054 38.389 38.460 -0.028 0.000 1.000 145 Y HN 0.149 nan 8.280 nan 0.000 0.549 146 A N 0.060 122.917 122.820 0.062 0.000 1.872 146 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 146 A C 2.139 179.721 177.584 -0.003 0.000 1.187 146 A CA 1.396 53.447 52.037 0.024 0.000 0.614 146 A CB -0.835 18.157 19.000 -0.013 0.000 0.826 146 A HN 0.433 nan 8.150 nan 0.000 0.442 147 I N -0.211 120.329 120.570 -0.051 0.000 2.226 147 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 147 I C 2.707 178.801 176.117 -0.038 0.000 1.100 147 I CA 1.106 62.376 61.300 -0.050 0.000 1.374 147 I CB -0.626 37.323 38.000 -0.085 0.000 1.057 147 I HN 0.398 nan 8.210 nan 0.000 0.413 148 G N 0.533 109.300 108.800 -0.056 0.000 2.421 148 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 148 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 148 G C 1.718 176.614 174.900 -0.006 0.000 1.171 148 G CA 0.862 45.931 45.100 -0.053 0.000 0.775 148 G HN 0.498 nan 8.290 nan 0.000 0.543 149 G N -0.472 108.347 108.800 0.031 0.000 2.422 149 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.218 149 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.218 149 G C 1.772 176.686 174.900 0.023 0.000 1.140 149 G CA 0.710 45.837 45.100 0.044 0.000 0.775 149 G HN 0.387 nan 8.290 nan 0.000 0.545 150 Q N -0.160 119.649 119.800 0.016 0.000 2.378 150 Q HA 0.047 4.386 4.340 -0.000 0.000 0.205 150 Q C 1.493 177.495 176.000 0.003 0.000 0.954 150 Q CA 0.744 56.554 55.803 0.012 0.000 0.901 150 Q CB 0.218 28.965 28.738 0.015 0.000 0.981 150 Q HN 0.340 nan 8.270 nan 0.000 0.483 151 K N -1.188 119.209 120.400 -0.005 0.000 2.438 151 K HA 0.186 4.506 4.320 -0.000 0.000 0.206 151 K C 0.639 177.226 176.600 -0.021 0.000 1.081 151 K CA 0.433 56.712 56.287 -0.013 0.000 1.053 151 K CB 1.379 33.868 32.500 -0.019 0.000 0.908 151 K HN 0.200 nan 8.250 nan 0.000 0.556 152 G N 2.316 111.106 108.800 -0.017 0.000 2.198 152 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 152 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 152 G C -0.070 174.801 174.900 -0.048 0.000 1.042 152 G CA 0.246 45.331 45.100 -0.024 0.000 0.791 152 G HN 0.173 nan 8.290 nan 0.000 0.502 153 L N -0.896 120.299 121.223 -0.047 0.000 2.334 153 L HA 0.715 5.055 4.340 -0.000 0.000 0.270 153 L C 0.915 177.751 176.870 -0.056 0.000 1.018 153 L CA -1.286 53.510 54.840 -0.073 0.000 0.811 153 L CB 1.406 43.440 42.059 -0.042 0.000 1.271 153 L HN -0.007 nan 8.230 nan 0.000 0.443 154 L N 1.537 122.725 121.223 -0.059 0.000 2.312 154 L HA 0.395 4.734 4.340 -0.000 0.000 0.281 154 L C -0.407 176.474 176.870 0.018 0.000 1.070 154 L CA -0.799 54.045 54.840 0.007 0.000 0.805 154 L CB 1.779 43.882 42.059 0.074 0.000 1.174 154 L HN 0.252 nan 8.230 nan 0.000 0.434 155 V N 4.618 124.458 119.914 -0.124 0.000 2.432 155 V HA 0.258 4.378 4.120 -0.000 0.000 0.271 155 V C 0.434 176.479 176.094 -0.082 0.000 1.046 155 V CA -0.218 61.956 62.300 -0.210 0.000 0.945 155 V CB 1.193 32.623 31.823 -0.655 0.000 0.992 155 V HN 0.471 nan 8.190 nan 0.000 0.471 156 I N 4.105 124.663 120.570 -0.021 0.000 2.428 156 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 156 I C 0.952 177.051 176.117 -0.029 0.000 1.019 156 I CA 0.223 61.501 61.300 -0.036 0.000 1.351 156 I CB 1.372 39.327 38.000 -0.075 0.000 1.412 156 I HN 0.714 nan 8.210 nan 0.000 0.513 157 G N 2.030 110.820 108.800 -0.017 0.000 2.454 157 G HA2 0.510 4.470 3.960 -0.000 0.000 0.329 157 G HA3 0.510 4.470 3.960 -0.000 0.000 0.329 157 G C 0.168 175.065 174.900 -0.004 0.000 1.177 157 G CA -0.321 44.776 45.100 -0.005 0.000 0.951 157 G HN 0.635 nan 8.290 nan 0.000 0.485 158 T N -2.171 112.379 114.554 -0.006 0.000 3.170 158 T HA 0.223 4.573 4.350 -0.000 0.000 0.288 158 T C 0.032 174.735 174.700 0.005 0.000 0.992 158 T CA -0.252 61.852 62.100 0.005 0.000 0.909 158 T CB 0.467 69.343 68.868 0.014 0.000 1.133 158 T HN 0.366 nan 8.240 nan 0.000 0.530 159 D N 1.371 121.742 120.400 -0.048 0.000 2.506 159 D HA 0.265 4.905 4.640 -0.000 0.000 0.272 159 D C 0.256 176.542 176.300 -0.024 0.000 1.214 159 D CA -0.276 53.666 54.000 -0.096 0.000 1.067 159 D CB 0.432 41.070 40.800 -0.270 0.000 1.117 159 D HN 0.503 nan 8.370 nan 0.000 0.578 160 H N -2.306 116.838 119.070 0.124 0.000 2.839 160 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 160 H C -0.118 175.285 175.328 0.126 0.000 1.224 160 H CA 0.028 56.158 56.048 0.138 0.000 1.144 160 H CB -1.418 28.419 29.762 0.124 0.000 1.372 160 H HN 0.345 nan 8.280 nan 0.000 0.408 161 A N 0.567 123.520 122.820 0.220 0.000 2.406 161 A HA 0.595 4.915 4.320 -0.000 0.000 0.243 161 A C 1.691 179.389 177.584 0.190 0.000 1.082 161 A CA 0.305 52.447 52.037 0.175 0.000 0.786 161 A CB 0.241 19.341 19.000 0.166 0.000 1.029 161 A HN 0.594 nan 8.150 nan 0.000 0.495 162 A N 0.795 123.707 122.820 0.153 0.000 1.903 162 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 162 A C 1.754 179.444 177.584 0.176 0.000 1.191 162 A CA 2.495 54.620 52.037 0.146 0.000 0.638 162 A CB -0.791 18.273 19.000 0.107 0.000 0.823 162 A HN 0.902 nan 8.150 nan 0.000 0.451 163 E N -0.148 120.169 120.200 0.194 0.000 2.077 163 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 163 E C 2.272 179.023 176.600 0.252 0.000 0.989 163 E CA 1.399 57.932 56.400 0.221 0.000 0.800 163 E CB -0.472 29.377 29.700 0.248 0.000 0.746 163 E HN 0.614 nan 8.360 nan 0.000 0.452 164 A N 0.491 123.463 122.820 0.253 0.000 1.902 164 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 164 A C 2.437 180.192 177.584 0.286 0.000 1.181 164 A CA 1.362 53.547 52.037 0.247 0.000 0.623 164 A CB -0.682 18.475 19.000 0.262 0.000 0.818 164 A HN 0.156 nan 8.150 nan 0.000 0.443 165 V N -0.144 119.949 119.914 0.299 0.000 2.594 165 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 165 V C 2.439 178.756 176.094 0.371 0.000 1.069 165 V CA 2.241 64.743 62.300 0.337 0.000 1.082 165 V CB -1.120 30.845 31.823 0.237 0.000 0.680 165 V HN 0.584 nan 8.190 nan 0.000 0.469 166 T N -0.470 114.274 114.554 0.317 0.000 3.067 166 T HA 0.238 4.588 4.350 -0.000 0.000 0.261 166 T C 1.470 176.296 174.700 0.211 0.000 1.110 166 T CA 1.168 63.495 62.100 0.379 0.000 1.113 166 T CB 0.245 69.301 68.868 0.313 0.000 0.917 166 T HN 0.762 nan 8.240 nan 0.000 0.499 167 G N 0.597 109.347 108.800 -0.083 0.000 2.175 167 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.182 167 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.182 167 G C -0.163 174.059 174.900 -1.129 0.000 1.003 167 G CA -0.760 43.693 45.100 -1.079 0.000 0.666 167 G HN 0.429 nan 8.290 nan 0.000 0.506 168 F N -0.679 119.029 119.950 -0.403 0.000 2.561 168 F HA 0.701 5.228 4.527 -0.000 0.000 0.321 168 F C 1.030 176.650 175.800 -0.301 0.000 1.065 168 F CA -1.319 56.368 58.000 -0.522 0.000 0.934 168 F CB 1.024 39.619 39.000 -0.674 0.000 1.215 168 F HN 0.037 nan 8.300 nan 0.000 0.471 169 F N -0.255 119.704 119.950 0.015 0.000 3.027 169 F HA -0.235 4.292 4.527 -0.000 0.000 0.276 169 F C 0.497 176.317 175.800 0.034 0.000 0.967 169 F CA 0.002 58.009 58.000 0.012 0.000 0.929 169 F CB -2.253 36.733 39.000 -0.024 0.000 0.873 169 F HN 0.374 nan 8.300 nan 0.000 0.787 170 T N 0.865 115.476 114.554 0.095 0.000 2.940 170 T HA 0.252 4.601 4.350 -0.000 0.000 0.309 170 T C 0.580 175.299 174.700 0.031 0.000 1.056 170 T CA -0.238 61.920 62.100 0.096 0.000 1.137 170 T CB 1.018 69.944 68.868 0.097 0.000 0.976 170 T HN 0.192 nan 8.240 nan 0.000 0.547 171 K N 1.235 121.655 120.400 0.033 0.000 2.123 171 K HA 0.469 4.788 4.320 -0.000 0.000 0.248 171 K C -0.218 176.336 176.600 -0.077 0.000 0.969 171 K CA -0.642 55.625 56.287 -0.035 0.000 0.882 171 K CB 1.082 33.608 32.500 0.043 0.000 1.080 171 K HN 0.428 nan 8.250 nan 0.000 0.441 172 F N 0.674 120.596 119.950 -0.046 0.000 2.440 172 F HA 0.276 4.803 4.527 -0.000 0.000 0.323 172 F C 1.380 177.124 175.800 -0.094 0.000 1.192 172 F CA 1.198 59.113 58.000 -0.142 0.000 1.252 172 F CB 0.818 39.688 39.000 -0.217 0.000 1.214 172 F HN 0.756 nan 8.300 nan 0.000 0.578 173 G N 1.760 110.632 108.800 0.119 0.000 2.712 173 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.683 173 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.683 173 G C -0.418 174.505 174.900 0.039 0.000 1.320 173 G CA -0.206 44.917 45.100 0.038 0.000 0.847 173 G HN 0.824 nan 8.290 nan 0.000 0.553 174 D N -1.114 119.300 120.400 0.023 0.000 2.350 174 D HA 0.387 5.027 4.640 -0.000 0.000 0.213 174 D C 1.946 178.270 176.300 0.040 0.000 1.031 174 D CA 1.283 55.310 54.000 0.045 0.000 0.861 174 D CB -0.165 40.655 40.800 0.034 0.000 0.926 174 D HN 2.236 nan 8.370 nan 0.000 0.520 175 G N -0.359 108.422 108.800 -0.031 0.000 2.155 175 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.257 175 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.257 175 G C 0.651 175.496 174.900 -0.091 0.000 0.983 175 G CA 0.084 45.068 45.100 -0.192 0.000 0.676 175 G HN 0.791 nan 8.290 nan 0.000 0.528 176 G N -0.435 108.395 108.800 0.050 0.000 2.442 176 G HA2 0.782 4.742 3.960 -0.000 0.000 0.249 176 G HA3 0.782 4.742 3.960 -0.000 0.000 0.249 176 G C 0.143 175.154 174.900 0.185 0.000 1.263 176 G CA 0.952 46.127 45.100 0.126 0.000 0.846 176 G HN 1.767 nan 8.290 nan 0.000 0.555 177 A N 1.603 124.551 122.820 0.214 0.000 2.540 177 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 177 A C 0.265 177.962 177.584 0.187 0.000 1.083 177 A CA -0.404 51.758 52.037 0.208 0.000 0.650 177 A CB 0.551 19.599 19.000 0.080 0.000 1.292 177 A HN 0.433 nan 8.150 nan 0.000 0.435 178 D N -0.388 120.073 120.400 0.101 0.000 2.213 178 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 178 D C 0.565 176.797 176.300 -0.114 0.000 0.961 178 D CA 1.904 55.942 54.000 0.064 0.000 0.853 178 D CB 0.110 40.942 40.800 0.054 0.000 0.967 178 D HN 0.615 nan 8.370 nan 0.000 0.496 179 L N -2.996 118.137 121.223 -0.149 0.000 2.653 179 L HA 0.495 4.835 4.340 -0.000 0.000 0.257 179 L C -1.729 175.144 176.870 0.005 0.000 0.969 179 L CA -1.004 53.714 54.840 -0.203 0.000 0.869 179 L CB 1.842 43.483 42.059 -0.696 0.000 1.439 179 L HN -0.343 nan 8.230 nan 0.000 0.414 180 L N 2.552 123.856 121.223 0.135 0.000 2.417 180 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 180 L C -1.773 175.123 176.870 0.042 0.000 1.023 180 L CA -1.116 53.775 54.840 0.085 0.000 0.901 180 L CB 1.782 43.886 42.059 0.075 0.000 1.227 180 L HN 0.517 nan 8.230 nan 0.000 0.454 181 P HA -0.035 nan 4.420 nan 0.000 0.237 181 P C 0.912 178.129 177.300 -0.138 0.000 1.178 181 P CA 0.714 63.800 63.100 -0.024 0.000 0.766 181 P CB 0.546 32.297 31.700 0.084 0.000 0.876 182 L N -0.914 120.254 121.223 -0.092 0.000 2.640 182 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 182 L C 0.555 177.382 176.870 -0.072 0.000 1.123 182 L CA -0.056 54.741 54.840 -0.072 0.000 0.900 182 L CB -0.734 41.308 42.059 -0.029 0.000 1.146 182 L HN -0.196 nan 8.230 nan 0.000 0.484 183 T N 1.024 115.509 114.554 -0.116 0.000 2.905 183 T HA 0.207 4.557 4.350 -0.000 0.000 0.299 183 T C 1.281 175.929 174.700 -0.086 0.000 1.024 183 T CA 1.269 63.311 62.100 -0.097 0.000 1.151 183 T CB 0.835 69.596 68.868 -0.179 0.000 0.987 183 T HN 0.635 nan 8.240 nan 0.000 0.535 184 G N 2.528 111.324 108.800 -0.007 0.000 2.241 184 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 184 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 184 G C 0.083 174.992 174.900 0.015 0.000 0.998 184 G CA -0.353 44.765 45.100 0.029 0.000 0.621 184 G HN 0.670 nan 8.290 nan 0.000 0.519 185 L N 2.367 123.590 121.223 -0.000 0.000 2.312 185 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 185 L C 1.415 178.298 176.870 0.022 0.000 1.070 185 L CA -0.194 54.645 54.840 -0.002 0.000 0.805 185 L CB 1.376 43.423 42.059 -0.021 0.000 1.174 185 L HN 0.388 nan 8.230 nan 0.000 0.434 186 T N -1.550 113.015 114.554 0.019 0.000 2.847 186 T HA 0.167 4.517 4.350 -0.000 0.000 0.279 186 T C 0.876 175.595 174.700 0.031 0.000 0.984 186 T CA -0.746 61.382 62.100 0.046 0.000 0.988 186 T CB 1.571 70.463 68.868 0.040 0.000 1.040 186 T HN 0.458 nan 8.240 nan 0.000 0.528 187 K N 0.208 120.645 120.400 0.061 0.000 2.097 187 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 187 K C 2.450 179.013 176.600 -0.062 0.000 1.049 187 K CA 1.331 57.608 56.287 -0.016 0.000 0.933 187 K CB -0.430 32.024 32.500 -0.077 0.000 0.717 187 K HN 0.683 nan 8.250 nan 0.000 0.442 188 R N 0.251 120.731 120.500 -0.032 0.000 2.081 188 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 188 R C 2.157 178.409 176.300 -0.080 0.000 1.131 188 R CA 1.843 57.909 56.100 -0.057 0.000 0.960 188 R CB -0.072 30.211 30.300 -0.027 0.000 0.856 188 R HN 0.338 nan 8.270 nan 0.000 0.436 189 Q N -1.123 118.642 119.800 -0.058 0.000 2.291 189 Q HA -0.032 4.308 4.340 -0.000 0.000 0.205 189 Q C 1.961 177.909 176.000 -0.087 0.000 0.970 189 Q CA 1.043 56.806 55.803 -0.068 0.000 0.876 189 Q CB 0.066 28.777 28.738 -0.045 0.000 0.935 189 Q HN 0.529 nan 8.270 nan 0.000 0.455 190 G N 1.415 110.165 108.800 -0.083 0.000 2.402 190 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 190 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 190 G C 1.420 176.229 174.900 -0.152 0.000 1.162 190 G CA 0.282 45.328 45.100 -0.089 0.000 0.777 190 G HN 0.190 nan 8.290 nan 0.000 0.539 191 R N 0.524 120.899 120.500 -0.208 0.000 2.120 191 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 191 R C 2.949 178.964 176.300 -0.476 0.000 1.123 191 R CA 0.970 56.823 56.100 -0.411 0.000 0.975 191 R CB -0.321 29.749 30.300 -0.382 0.000 0.866 191 R HN 0.358 nan 8.270 nan 0.000 0.446 192 A N 1.361 124.015 122.820 -0.276 0.000 1.930 192 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 192 A C 2.143 179.620 177.584 -0.178 0.000 1.175 192 A CA 0.945 52.853 52.037 -0.215 0.000 0.627 192 A CB -0.308 18.613 19.000 -0.132 0.000 0.815 192 A HN 0.097 nan 8.150 nan 0.000 0.443 193 L N -0.644 120.493 121.223 -0.144 0.000 2.027 193 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 193 L C 2.593 179.416 176.870 -0.078 0.000 1.074 193 L CA 1.357 56.146 54.840 -0.085 0.000 0.745 193 L CB -1.180 40.846 42.059 -0.055 0.000 0.898 193 L HN 0.404 nan 8.230 nan 0.000 0.433 194 L N -0.518 120.617 121.223 -0.146 0.000 2.046 194 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 194 L C 2.720 179.505 176.870 -0.143 0.000 1.077 194 L CA 1.247 56.006 54.840 -0.136 0.000 0.747 194 L CB -0.441 41.510 42.059 -0.181 0.000 0.896 194 L HN 0.392 nan 8.230 nan 0.000 0.432 195 Q N 0.186 119.807 119.800 -0.297 0.000 2.084 195 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 195 Q C 2.064 178.040 176.000 -0.039 0.000 0.978 195 Q CA 1.812 57.524 55.803 -0.153 0.000 0.844 195 Q CB 0.072 28.662 28.738 -0.247 0.000 0.898 195 Q HN 0.319 nan 8.270 nan 0.000 0.426 196 E N 0.399 120.568 120.200 -0.052 0.000 2.150 196 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 196 E C 1.535 178.161 176.600 0.043 0.000 0.985 196 E CA 0.955 57.350 56.400 -0.007 0.000 0.814 196 E CB -0.163 29.526 29.700 -0.019 0.000 0.752 196 E HN 0.487 nan 8.360 nan 0.000 0.466 197 L N -1.062 120.211 121.223 0.082 0.000 2.599 197 L HA 0.213 4.552 4.340 -0.000 0.000 0.230 197 L C 1.447 178.474 176.870 0.262 0.000 1.141 197 L CA 0.439 55.393 54.840 0.189 0.000 0.877 197 L CB -0.115 42.143 42.059 0.332 0.000 1.009 197 L HN 0.437 nan 8.230 nan 0.000 0.447 198 G N -0.086 108.808 108.800 0.158 0.000 2.159 198 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 198 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 198 G C 0.494 175.463 174.900 0.116 0.000 0.977 198 G CA 0.025 45.215 45.100 0.149 0.000 0.652 198 G HN 0.512 nan 8.290 nan 0.000 0.531 199 A N 0.086 122.857 122.820 -0.081 0.000 2.507 199 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 199 A C 0.708 178.154 177.584 -0.231 0.000 1.070 199 A CA 0.688 52.362 52.037 -0.604 0.000 0.768 199 A CB 0.249 18.555 19.000 -1.156 0.000 1.011 199 A HN 0.547 nan 8.150 nan 0.000 0.502 200 D N 1.198 121.439 120.400 -0.265 0.000 2.417 200 D HA -0.004 4.635 4.640 -0.000 0.000 0.250 200 D C 1.007 177.067 176.300 -0.401 0.000 1.166 200 D CA 0.249 54.124 54.000 -0.208 0.000 0.881 200 D CB 0.483 41.198 40.800 -0.142 0.000 1.164 200 D HN 0.619 nan 8.370 nan 0.000 0.467 201 E N 2.811 122.742 120.200 -0.448 0.000 2.284 201 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 201 E C 1.555 177.676 176.600 -0.797 0.000 1.008 201 E CA 0.869 56.755 56.400 -0.858 0.000 0.829 201 E CB 0.163 29.610 29.700 -0.421 0.000 0.744 201 E HN 0.462 nan 8.360 nan 0.000 0.491 202 R N 0.087 120.320 120.500 -0.444 0.000 2.280 202 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 202 R C 1.770 177.899 176.300 -0.286 0.000 1.043 202 R CA 0.421 56.341 56.100 -0.300 0.000 1.006 202 R CB 0.024 30.218 30.300 -0.177 0.000 0.885 202 R HN 0.195 nan 8.270 nan 0.000 0.467 203 L N 0.305 121.309 121.223 -0.364 0.000 2.591 203 L HA 0.015 4.354 4.340 -0.000 0.000 0.228 203 L C 0.198 177.008 176.870 -0.100 0.000 1.133 203 L CA 0.343 55.057 54.840 -0.210 0.000 0.880 203 L CB 0.182 42.118 42.059 -0.205 0.000 1.033 203 L HN 0.303 nan 8.230 nan 0.000 0.450 204 Y N -2.418 117.804 120.300 -0.129 0.000 3.023 204 Y HA 0.654 5.204 4.550 -0.000 0.000 0.233 204 Y C -0.800 175.033 175.900 -0.111 0.000 0.994 204 Y CA -1.129 56.895 58.100 -0.127 0.000 1.141 204 Y CB -0.643 37.736 38.460 -0.135 0.000 1.242 204 Y HN -0.195 nan 8.280 nan 0.000 0.667 228 T N -0.976 113.592 114.554 0.022 0.000 2.936 228 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 228 T C 0.547 175.332 174.700 0.141 0.000 1.003 228 T CA -0.218 61.981 62.100 0.165 0.000 1.005 228 T CB 1.201 70.139 68.868 0.117 0.000 1.097 228 T HN 0.635 nan 8.240 nan 0.000 0.532 229 Y N 0.314 120.652 120.300 0.062 0.000 2.224 229 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 229 Y C 2.495 178.383 175.900 -0.020 0.000 1.146 229 Y CA 1.685 59.764 58.100 -0.035 0.000 1.182 229 Y CB -0.246 38.090 38.460 -0.206 0.000 0.983 229 Y HN 0.667 nan 8.280 nan 0.000 0.524 230 D N -0.249 120.232 120.400 0.136 0.000 2.097 230 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 230 D C 1.986 178.309 176.300 0.039 0.000 0.989 230 D CA 1.366 55.407 54.000 0.068 0.000 0.827 230 D CB -0.278 40.549 40.800 0.045 0.000 0.966 230 D HN 0.489 nan 8.370 nan 0.000 0.456 231 Q N -0.036 119.775 119.800 0.018 0.000 1.993 231 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 231 Q C 2.294 178.276 176.000 -0.030 0.000 0.984 231 Q CA 0.733 56.525 55.803 -0.018 0.000 0.837 231 Q CB -0.218 28.484 28.738 -0.060 0.000 0.902 231 Q HN 0.155 nan 8.270 nan 0.000 0.423 232 L N 1.516 122.687 121.223 -0.086 0.000 2.042 232 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 232 L C 1.455 178.340 176.870 0.025 0.000 1.076 232 L CA 1.966 56.738 54.840 -0.114 0.000 0.749 232 L CB -0.530 41.392 42.059 -0.228 0.000 0.893 232 L HN 0.122 nan 8.230 nan 0.000 0.432 233 D N -0.524 119.904 120.400 0.047 0.000 2.178 233 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 233 D C 1.790 178.110 176.300 0.034 0.000 0.974 233 D CA 1.028 55.062 54.000 0.057 0.000 0.841 233 D CB -0.117 40.726 40.800 0.072 0.000 0.953 233 D HN 0.414 nan 8.370 nan 0.000 0.478 234 D N -0.346 120.076 120.400 0.036 0.000 2.084 234 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 234 D C 1.933 178.242 176.300 0.015 0.000 0.990 234 D CA 0.707 54.718 54.000 0.018 0.000 0.826 234 D CB -0.486 40.328 40.800 0.024 0.000 0.971 234 D HN 0.260 nan 8.370 nan 0.000 0.453 235 Y N 1.530 121.789 120.300 -0.068 0.000 2.128 235 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 235 Y C 2.278 178.130 175.900 -0.079 0.000 1.154 235 Y CA 1.477 59.530 58.100 -0.080 0.000 1.149 235 Y CB -0.423 37.973 38.460 -0.106 0.000 0.976 235 Y HN -0.079 nan 8.280 nan 0.000 0.505 236 L N -0.126 121.099 121.223 0.004 0.000 2.201 236 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 236 L C 1.745 178.544 176.870 -0.119 0.000 1.105 236 L CA 1.412 56.211 54.840 -0.068 0.000 0.775 236 L CB -0.428 41.650 42.059 0.031 0.000 0.913 236 L HN 0.282 nan 8.230 nan 0.000 0.440 237 E N -0.306 119.839 120.200 -0.092 0.000 2.489 237 E HA 0.071 4.420 4.350 -0.000 0.000 0.193 237 E C 1.339 177.870 176.600 -0.116 0.000 1.057 237 E CA 0.444 56.793 56.400 -0.085 0.000 0.866 237 E CB 0.304 29.975 29.700 -0.050 0.000 0.916 237 E HN 0.505 nan 8.360 nan 0.000 0.500 238 G N 1.914 110.605 108.800 -0.182 0.000 2.176 238 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 238 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 238 G C 0.231 175.048 174.900 -0.138 0.000 0.979 238 G CA 0.127 45.114 45.100 -0.187 0.000 0.641 238 G HN 0.170 nan 8.290 nan 0.000 0.530 239 K N 0.454 120.791 120.400 -0.105 0.000 2.120 239 K HA 0.487 4.807 4.320 -0.000 0.000 0.245 239 K C 0.402 176.972 176.600 -0.051 0.000 1.024 239 K CA 0.089 56.339 56.287 -0.062 0.000 0.906 239 K CB 0.413 32.892 32.500 -0.036 0.000 1.051 239 K HN 0.084 nan 8.250 nan 0.000 0.491 240 T N 1.405 115.943 114.554 -0.027 0.000 2.856 240 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 240 T C -0.243 174.465 174.700 0.013 0.000 0.980 240 T CA -0.713 61.382 62.100 -0.008 0.000 1.091 240 T CB 0.677 69.539 68.868 -0.010 0.000 0.936 240 T HN 0.421 nan 8.240 nan 0.000 0.503 241 V N 1.725 121.662 119.914 0.039 0.000 3.141 241 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 241 V C -2.822 173.289 176.094 0.028 0.000 1.157 241 V CA -2.843 59.480 62.300 0.039 0.000 1.041 241 V CB 0.820 32.685 31.823 0.070 0.000 1.071 241 V HN 0.545 nan 8.190 nan 0.000 0.441 242 P HA 0.340 nan 4.420 nan 0.000 0.268 242 P C 0.819 178.121 177.300 0.003 0.000 1.208 242 P CA 0.548 63.650 63.100 0.003 0.000 0.777 242 P CB 0.756 32.453 31.700 -0.006 0.000 0.875 243 A N 2.611 125.433 122.820 0.003 0.000 1.883 243 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 243 A C 1.790 179.368 177.584 -0.010 0.000 1.186 243 A CA 2.052 54.090 52.037 0.003 0.000 0.624 243 A CB -1.266 17.737 19.000 0.004 0.000 0.822 243 A HN 0.739 nan 8.150 nan 0.000 0.444 244 D N -0.022 120.369 120.400 -0.015 0.000 2.178 244 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 244 D C 1.848 178.121 176.300 -0.044 0.000 0.980 244 D CA 1.604 55.590 54.000 -0.023 0.000 0.842 244 D CB -0.710 40.080 40.800 -0.018 0.000 0.948 244 D HN 0.275 nan 8.370 nan 0.000 0.472 245 V N 1.790 121.672 119.914 -0.053 0.000 2.307 245 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 245 V C 3.006 179.007 176.094 -0.154 0.000 1.045 245 V CA 1.830 64.072 62.300 -0.096 0.000 1.024 245 V CB -0.889 30.888 31.823 -0.078 0.000 0.651 245 V HN 0.356 nan 8.190 nan 0.000 0.449 246 A N -0.364 122.390 122.820 -0.110 0.000 1.902 246 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 246 A C 2.279 179.773 177.584 -0.151 0.000 1.181 246 A CA 2.087 54.029 52.037 -0.159 0.000 0.623 246 A CB -0.541 18.479 19.000 0.034 0.000 0.818 246 A HN 0.645 nan 8.150 nan 0.000 0.443 247 E N -0.208 119.950 120.200 -0.069 0.000 2.051 247 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 247 E C 2.073 178.649 176.600 -0.040 0.000 0.991 247 E CA 1.588 57.965 56.400 -0.037 0.000 0.799 247 E CB -0.156 29.534 29.700 -0.017 0.000 0.748 247 E HN 0.600 nan 8.360 nan 0.000 0.449 248 K N 0.164 120.534 120.400 -0.050 0.000 2.063 248 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 248 K C 2.129 178.754 176.600 0.041 0.000 1.048 248 K CA 1.494 57.776 56.287 -0.009 0.000 0.928 248 K CB -0.065 32.424 32.500 -0.018 0.000 0.713 248 K HN 0.204 nan 8.250 nan 0.000 0.442 249 I N 0.661 121.176 120.570 -0.092 0.000 2.233 249 I HA -0.223 3.946 4.170 -0.000 0.000 0.243 249 I C 1.955 178.056 176.117 -0.027 0.000 1.093 249 I CA 1.262 62.502 61.300 -0.101 0.000 1.380 249 I CB -0.172 37.455 38.000 -0.621 0.000 1.067 249 I HN 0.219 nan 8.210 nan 0.000 0.413 250 E N 1.387 121.526 120.200 -0.101 0.000 2.150 250 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 250 E C 2.030 178.702 176.600 0.120 0.000 0.985 250 E CA 1.052 57.474 56.400 0.036 0.000 0.814 250 E CB -0.073 29.642 29.700 0.024 0.000 0.752 250 E HN 0.577 nan 8.360 nan 0.000 0.466 251 K N 0.783 121.228 120.400 0.074 0.000 2.288 251 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 251 K C 2.115 178.780 176.600 0.108 0.000 1.048 251 K CA 0.667 57.002 56.287 0.080 0.000 0.956 251 K CB 0.061 32.588 32.500 0.045 0.000 0.746 251 K HN -0.140 nan 8.250 nan 0.000 0.461 252 R N 0.782 121.342 120.500 0.100 0.000 2.062 252 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 252 R C 1.995 178.443 176.300 0.247 0.000 1.128 252 R CA 1.298 57.425 56.100 0.046 0.000 0.960 252 R CB -0.937 29.249 30.300 -0.190 0.000 0.855 252 R HN 0.393 nan 8.270 nan 0.000 0.432 253 Y N 0.561 120.947 120.300 0.143 0.000 2.293 253 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 253 Y C 1.919 177.941 175.900 0.204 0.000 1.137 253 Y CA 2.150 60.378 58.100 0.212 0.000 1.202 253 Y CB -0.290 38.251 38.460 0.134 0.000 0.990 253 Y HN 0.084 nan 8.280 nan 0.000 0.537 254 T N -0.461 114.231 114.554 0.230 0.000 2.684 254 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 254 T C 1.971 176.669 174.700 -0.004 0.000 1.036 254 T CA 1.822 63.989 62.100 0.113 0.000 1.148 254 T CB -0.761 68.170 68.868 0.105 0.000 0.863 254 T HN 0.184 nan 8.240 nan 0.000 0.436 255 V N 0.915 120.847 119.914 0.031 0.000 2.794 255 V HA -0.098 4.021 4.120 -0.000 0.000 0.260 255 V C 1.181 177.053 176.094 -0.369 0.000 1.103 255 V CA 0.916 63.161 62.300 -0.092 0.000 1.125 255 V CB -1.203 30.674 31.823 0.091 0.000 0.702 255 V HN 0.715 nan 8.190 nan 0.000 0.494 267 F N 0.677 120.644 119.950 0.029 0.000 2.163 267 F HA -0.010 4.516 4.527 -0.000 0.000 0.297 267 F C 1.900 177.827 175.800 0.212 0.000 1.094 267 F CA 1.809 59.845 58.000 0.060 0.000 1.290 267 F CB -0.459 38.597 39.000 0.093 0.000 1.017 267 F HN 0.804 nan 8.300 nan 0.000 0.483 268 D N 0.299 120.975 120.400 0.460 0.000 2.117 268 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 268 D C 1.629 178.145 176.300 0.361 0.000 0.987 268 D CA 1.504 55.791 54.000 0.479 0.000 0.829 268 D CB -0.252 40.834 40.800 0.477 0.000 0.961 268 D HN 0.075 nan 8.370 nan 0.000 0.460 269 D N -0.479 120.069 120.400 0.248 0.000 2.178 269 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 269 D C 1.746 178.092 176.300 0.076 0.000 0.980 269 D CA 0.453 54.551 54.000 0.164 0.000 0.842 269 D CB -0.534 40.337 40.800 0.117 0.000 0.948 269 D HN 0.483 nan 8.370 nan 0.000 0.472 270 W N 0.520 121.722 121.300 -0.163 0.000 2.355 270 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 270 W C 1.499 177.808 176.519 -0.349 0.000 1.206 270 W CA 0.867 57.992 57.345 -0.366 0.000 1.284 270 W CB -0.875 28.187 29.460 -0.662 0.000 1.145 270 W HN 0.084 nan 8.180 nan 0.000 0.502 271 W N 1.051 122.431 121.300 0.133 0.000 2.425 271 W HA -0.094 4.565 4.660 -0.000 0.000 0.277 271 W C 2.535 179.032 176.519 -0.037 0.000 1.231 271 W CA 1.173 58.533 57.345 0.025 0.000 1.248 271 W CB -0.482 29.042 29.460 0.107 0.000 1.117 271 W HN -0.196 nan 8.180 nan 0.000 0.568 272 K N -0.050 120.460 120.400 0.184 0.000 2.025 272 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 272 K C 1.941 178.583 176.600 0.070 0.000 1.049 272 K CA 1.373 57.753 56.287 0.155 0.000 0.933 272 K CB -0.705 31.881 32.500 0.143 0.000 0.714 272 K HN 0.065 nan 8.250 nan 0.000 0.438 273 L N 1.131 122.301 121.223 -0.089 0.000 2.056 273 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 273 L C 2.186 178.906 176.870 -0.251 0.000 1.078 273 L CA 1.777 56.508 54.840 -0.182 0.000 0.749 273 L CB -0.718 41.150 42.059 -0.320 0.000 0.901 273 L HN 0.110 nan 8.230 nan 0.000 0.433 274 A N -0.282 122.286 122.820 -0.420 0.000 1.940 274 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 274 A C 2.459 179.978 177.584 -0.107 0.000 1.176 274 A CA 1.966 53.794 52.037 -0.349 0.000 0.631 274 A CB -1.207 17.577 19.000 -0.359 0.000 0.814 274 A HN 0.611 nan 8.150 nan 0.000 0.446 275 A N -0.245 122.576 122.820 0.002 0.000 1.898 275 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 275 A C 2.510 179.993 177.584 -0.167 0.000 1.181 275 A CA 2.025 54.071 52.037 0.016 0.000 0.620 275 A CB -0.998 18.124 19.000 0.202 0.000 0.819 275 A HN 1.047 nan 8.150 nan 0.000 0.442 276 A N -0.152 122.664 122.820 -0.006 0.000 1.877 276 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 276 A C 2.189 179.771 177.584 -0.004 0.000 1.186 276 A CA 1.518 53.586 52.037 0.051 0.000 0.620 276 A CB -0.631 18.486 19.000 0.197 0.000 0.822 276 A HN 0.469 nan 8.150 nan 0.000 0.443 277 L N -0.817 120.392 121.223 -0.024 0.000 2.017 277 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 277 L C 2.712 179.616 176.870 0.056 0.000 1.073 277 L CA 1.871 56.724 54.840 0.023 0.000 0.745 277 L CB -0.595 41.429 42.059 -0.059 0.000 0.894 277 L HN 0.579 nan 8.230 nan 0.000 0.432 278 E N -0.176 119.998 120.200 -0.044 0.000 2.038 278 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 278 E C 2.184 178.738 176.600 -0.077 0.000 1.000 278 E CA 1.721 58.071 56.400 -0.083 0.000 0.803 278 E CB -0.229 29.366 29.700 -0.176 0.000 0.750 278 E HN 0.422 nan 8.360 nan 0.000 0.448 279 H N -1.504 117.459 119.070 -0.179 0.000 2.387 279 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 279 H C 2.068 177.414 175.328 0.030 0.000 1.090 279 H CA 1.714 57.670 56.048 -0.153 0.000 1.332 279 H CB -0.251 29.172 29.762 -0.565 0.000 1.386 279 H HN 0.443 nan 8.280 nan 0.000 0.516 280 H N -0.094 119.018 119.070 0.070 0.000 2.395 280 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 280 H C 2.441 177.844 175.328 0.125 0.000 1.070 280 H CA 1.679 57.775 56.048 0.080 0.000 1.356 280 H CB -0.245 29.551 29.762 0.058 0.000 1.401 280 H HN 0.319 nan 8.280 nan 0.000 0.524 281 H N -0.725 118.309 119.070 -0.061 0.000 2.389 281 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 281 H C 0.691 175.999 175.328 -0.034 0.000 1.081 281 H CA 1.560 57.551 56.048 -0.096 0.000 1.345 281 H CB -0.275 29.478 29.762 -0.015 0.000 1.393 281 H HN 0.522 nan 8.280 nan 0.000 0.520 282 H N 0.169 119.247 119.070 0.014 0.000 2.813 282 H HA 0.180 4.736 4.556 -0.000 0.000 0.312 282 H C -0.751 174.588 175.328 0.018 0.000 1.228 282 H CA -0.005 56.037 56.048 -0.009 0.000 1.154 282 H CB -0.819 28.941 29.762 -0.002 0.000 1.418 282 H HN 0.348 nan 8.280 nan 0.000 0.525 283 H N 0.000 118.912 119.070 -0.263 0.000 2.539 283 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 283 H CA 0.000 55.915 56.048 -0.222 0.000 1.023 283 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496