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_D DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVXXXXDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLXXXXX XXXXXXXXXX XXXXXXITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSXXXX XXXASMFDDW WKLAAALEHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 0.926 115.464 114.554 -0.027 0.000 2.766 2 T HA 0.274 4.624 4.350 0.000 0.000 0.295 2 T C 0.777 175.465 174.700 -0.019 0.000 1.024 2 T CA -0.561 61.528 62.100 -0.019 0.000 1.018 2 T CB 0.894 69.743 68.868 -0.031 0.000 1.002 2 T HN 0.731 nan 8.240 nan 0.000 0.532 3 L N 0.491 121.718 121.223 0.007 0.000 2.093 3 L HA 0.009 4.349 4.340 0.000 0.000 0.208 3 L C 2.878 179.726 176.870 -0.037 0.000 1.085 3 L CA 1.862 56.711 54.840 0.016 0.000 0.755 3 L CB -1.348 40.753 42.059 0.070 0.000 0.904 3 L HN 0.969 nan 8.230 nan 0.000 0.435 4 Q N -0.348 119.429 119.800 -0.038 0.000 2.030 4 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 4 Q C 2.010 177.866 176.000 -0.240 0.000 0.986 4 Q CA 2.419 58.097 55.803 -0.207 0.000 0.843 4 Q CB -0.184 28.322 28.738 -0.386 0.000 0.904 4 Q HN 0.677 nan 8.270 nan 0.000 0.420 5 E N -0.075 120.023 120.200 -0.169 0.000 2.110 5 E HA -0.269 4.081 4.350 0.000 0.000 0.193 5 E C 2.053 178.573 176.600 -0.132 0.000 0.988 5 E CA 1.256 57.569 56.400 -0.145 0.000 0.804 5 E CB -0.081 29.558 29.700 -0.101 0.000 0.745 5 E HN 0.338 nan 8.360 nan 0.000 0.458 6 Q N 1.203 120.938 119.800 -0.109 0.000 2.084 6 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 6 Q C 1.920 177.830 176.000 -0.150 0.000 0.978 6 Q CA 1.439 57.189 55.803 -0.088 0.000 0.844 6 Q CB -0.175 28.546 28.738 -0.028 0.000 0.898 6 Q HN 0.323 nan 8.270 nan 0.000 0.426 7 I N -0.414 119.998 120.570 -0.264 0.000 2.179 7 I HA -0.296 3.874 4.170 0.000 0.000 0.242 7 I C 2.351 178.324 176.117 -0.240 0.000 1.088 7 I CA 1.312 62.360 61.300 -0.420 0.000 1.357 7 I CB -0.287 37.387 38.000 -0.544 0.000 1.051 7 I HN 0.320 nan 8.210 nan 0.000 0.409 8 M N 0.235 119.711 119.600 -0.206 0.000 2.108 8 M HA -0.266 4.214 4.480 0.000 0.000 0.261 8 M C 2.397 178.600 176.300 -0.162 0.000 1.066 8 M CA 1.843 57.044 55.300 -0.164 0.000 1.107 8 M CB -0.415 32.084 32.600 -0.169 0.000 1.356 8 M HN 0.113 nan 8.290 nan 0.000 0.406 9 K N 0.445 120.741 120.400 -0.173 0.000 2.057 9 K HA -0.091 4.229 4.320 0.000 0.000 0.206 9 K C 1.930 178.336 176.600 -0.325 0.000 1.050 9 K CA 1.341 57.505 56.287 -0.206 0.000 0.935 9 K CB -0.061 32.351 32.500 -0.147 0.000 0.715 9 K HN 0.275 nan 8.250 nan 0.000 0.439 10 A N 0.892 123.570 122.820 -0.237 0.000 1.969 10 A HA -0.044 4.276 4.320 0.000 0.000 0.218 10 A C 1.803 179.231 177.584 -0.261 0.000 1.169 10 A CA 1.040 52.937 52.037 -0.233 0.000 0.635 10 A CB -0.308 18.638 19.000 -0.090 0.000 0.810 10 A HN 0.328 nan 8.150 nan 0.000 0.445 11 L N -2.157 118.962 121.223 -0.175 0.000 2.607 11 L HA 0.159 4.499 4.340 0.000 0.000 0.228 11 L C 0.205 177.132 176.870 0.095 0.000 1.123 11 L CA -0.020 54.815 54.840 -0.009 0.000 0.890 11 L CB -0.536 41.524 42.059 0.002 0.000 1.103 11 L HN 0.598 nan 8.230 nan 0.000 0.468 12 H N -2.084 116.956 119.070 -0.050 0.000 2.820 12 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 12 H C -0.117 175.180 175.328 -0.052 0.000 1.187 12 H CA 0.184 56.202 56.048 -0.050 0.000 1.144 12 H CB -2.190 27.541 29.762 -0.052 0.000 1.354 12 H HN 0.067 nan 8.280 nan 0.000 0.395 13 V N 1.208 121.126 119.914 0.007 0.000 2.461 13 V HA 0.119 4.239 4.120 0.000 0.000 0.275 13 V C 0.839 176.912 176.094 -0.035 0.000 1.047 13 V CA -0.193 62.100 62.300 -0.011 0.000 0.955 13 V CB 1.471 33.277 31.823 -0.028 0.000 0.988 13 V HN 0.327 nan 8.190 nan 0.000 0.471 14 Q N 6.976 126.759 119.800 -0.028 0.000 2.230 14 Q HA 0.297 4.637 4.340 0.000 0.000 0.253 14 Q C -1.450 174.522 176.000 -0.047 0.000 0.919 14 Q CA -1.809 53.971 55.803 -0.037 0.000 0.908 14 Q CB 1.756 30.477 28.738 -0.028 0.000 1.245 14 Q HN 0.463 nan 8.270 nan 0.000 0.437 15 P HA -0.072 nan 4.420 nan 0.000 0.221 15 P C 0.014 177.285 177.300 -0.048 0.000 1.150 15 P CA 0.873 63.937 63.100 -0.059 0.000 0.800 15 P CB 0.478 32.139 31.700 -0.065 0.000 0.787 16 V N 1.467 121.356 119.914 -0.042 0.000 2.760 16 V HA 0.395 4.515 4.120 0.000 0.000 0.309 16 V C 0.204 176.277 176.094 -0.034 0.000 1.077 16 V CA -0.941 61.337 62.300 -0.037 0.000 0.910 16 V CB 2.404 34.207 31.823 -0.034 0.000 1.008 16 V HN -0.032 nan 8.190 nan 0.000 0.424 17 I N -0.339 120.210 120.570 -0.035 0.000 3.002 17 I HA 0.743 4.913 4.170 0.000 0.000 0.310 17 I C -1.145 174.953 176.117 -0.032 0.000 1.087 17 I CA -0.648 60.632 61.300 -0.034 0.000 1.017 17 I CB 2.513 40.490 38.000 -0.038 0.000 1.226 17 I HN 0.496 nan 8.210 nan 0.000 0.443 18 D N 4.211 124.594 120.400 -0.029 0.000 2.472 18 D HA 0.394 5.034 4.640 0.000 0.000 0.234 18 D C -1.965 174.319 176.300 -0.027 0.000 1.088 18 D CA -2.224 51.760 54.000 -0.026 0.000 0.882 18 D CB 1.775 42.563 40.800 -0.019 0.000 1.037 18 D HN 0.260 nan 8.370 nan 0.000 0.520 19 P HA -0.242 nan 4.420 nan 0.000 0.218 19 P C 1.135 178.421 177.300 -0.023 0.000 1.165 19 P CA 1.836 64.916 63.100 -0.034 0.000 0.922 19 P CB 0.346 32.021 31.700 -0.041 0.000 0.794 20 K N -0.939 119.451 120.400 -0.016 0.000 2.063 20 K HA -0.145 4.175 4.320 0.000 0.000 0.208 20 K C 2.186 178.781 176.600 -0.009 0.000 1.048 20 K CA 1.699 57.981 56.287 -0.009 0.000 0.928 20 K CB -0.756 31.740 32.500 -0.006 0.000 0.713 20 K HN 0.083 nan 8.250 nan 0.000 0.442 21 A N 1.642 124.455 122.820 -0.011 0.000 1.902 21 A HA -0.182 4.138 4.320 0.000 0.000 0.217 21 A C 1.997 179.573 177.584 -0.013 0.000 1.181 21 A CA 1.374 53.405 52.037 -0.009 0.000 0.623 21 A CB -0.271 18.723 19.000 -0.011 0.000 0.818 21 A HN 0.170 nan 8.150 nan 0.000 0.443 22 E N 0.060 120.248 120.200 -0.020 0.000 2.058 22 E HA -0.175 4.175 4.350 0.000 0.000 0.194 22 E C 1.993 178.578 176.600 -0.025 0.000 0.997 22 E CA 1.211 57.594 56.400 -0.028 0.000 0.801 22 E CB -0.464 29.214 29.700 -0.037 0.000 0.746 22 E HN 0.724 nan 8.360 nan 0.000 0.450 23 I N 0.713 121.272 120.570 -0.018 0.000 2.163 23 I HA -0.315 3.855 4.170 0.000 0.000 0.243 23 I C 2.687 178.799 176.117 -0.007 0.000 1.085 23 I CA 1.221 62.512 61.300 -0.014 0.000 1.347 23 I CB -0.234 37.763 38.000 -0.006 0.000 1.044 23 I HN 0.018 nan 8.210 nan 0.000 0.408 24 R N 1.521 122.020 120.500 -0.002 0.000 2.083 24 R HA -0.180 4.160 4.340 0.000 0.000 0.237 24 R C 2.173 178.484 176.300 0.018 0.000 1.137 24 R CA 1.639 57.743 56.100 0.007 0.000 0.951 24 R CB -0.222 30.082 30.300 0.007 0.000 0.851 24 R HN 0.128 nan 8.270 nan 0.000 0.434 25 K N 0.361 120.769 120.400 0.014 0.000 2.057 25 K HA -0.092 4.228 4.320 0.000 0.000 0.207 25 K C 2.210 178.843 176.600 0.055 0.000 1.049 25 K CA 1.704 58.007 56.287 0.027 0.000 0.931 25 K CB -0.388 32.113 32.500 0.002 0.000 0.714 25 K HN 0.273 nan 8.250 nan 0.000 0.440 26 R N 0.538 121.050 120.500 0.021 0.000 2.148 26 R HA 0.010 4.350 4.340 0.000 0.000 0.223 26 R C 2.310 178.667 176.300 0.095 0.000 1.088 26 R CA 0.482 56.607 56.100 0.042 0.000 0.985 26 R CB -0.256 30.020 30.300 -0.040 0.000 0.880 26 R HN -0.075 nan 8.270 nan 0.000 0.451 27 V N 1.267 121.204 119.914 0.039 0.000 2.379 27 V HA -0.204 3.916 4.120 0.000 0.000 0.245 27 V C 1.469 177.599 176.094 0.061 0.000 1.044 27 V CA 1.776 64.084 62.300 0.014 0.000 1.036 27 V CB -0.303 31.516 31.823 -0.006 0.000 0.664 27 V HN 0.257 nan 8.190 nan 0.000 0.453 28 D N -0.360 120.089 120.400 0.083 0.000 2.178 28 D HA -0.176 4.464 4.640 0.000 0.000 0.201 28 D C 1.892 178.275 176.300 0.139 0.000 0.980 28 D CA 1.214 55.270 54.000 0.093 0.000 0.842 28 D CB -0.238 40.611 40.800 0.082 0.000 0.948 28 D HN 0.465 nan 8.370 nan 0.000 0.472 29 F N 1.705 121.669 119.950 0.022 0.000 2.069 29 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 29 F C 2.153 178.008 175.800 0.091 0.000 1.113 29 F CA 1.241 59.266 58.000 0.042 0.000 1.214 29 F CB -0.505 38.491 39.000 -0.006 0.000 0.978 29 F HN -0.139 nan 8.300 nan 0.000 0.474 30 L N 0.232 121.460 121.223 0.007 0.000 2.012 30 L HA -0.262 4.078 4.340 0.000 0.000 0.210 30 L C 2.531 179.516 176.870 0.193 0.000 1.073 30 L CA 1.900 56.715 54.840 -0.041 0.000 0.748 30 L CB -0.779 41.154 42.059 -0.209 0.000 0.891 30 L HN 0.108 nan 8.230 nan 0.000 0.431 31 K N -0.203 120.284 120.400 0.145 0.000 2.032 31 K HA -0.187 4.133 4.320 0.000 0.000 0.209 31 K C 1.778 178.422 176.600 0.074 0.000 1.048 31 K CA 1.622 57.992 56.287 0.138 0.000 0.927 31 K CB -0.240 32.312 32.500 0.086 0.000 0.712 31 K HN 0.301 nan 8.250 nan 0.000 0.441 32 D N -0.115 120.309 120.400 0.040 0.000 2.144 32 D HA -0.170 4.470 4.640 0.000 0.000 0.199 32 D C 1.805 178.090 176.300 -0.026 0.000 0.984 32 D CA 1.142 55.146 54.000 0.006 0.000 0.834 32 D CB -0.145 40.666 40.800 0.019 0.000 0.955 32 D HN 0.190 nan 8.370 nan 0.000 0.465 33 Y N 1.236 121.437 120.300 -0.165 0.000 2.200 33 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 33 Y C 2.390 178.227 175.900 -0.104 0.000 1.137 33 Y CA 0.780 58.780 58.100 -0.167 0.000 1.163 33 Y CB -0.231 38.072 38.460 -0.263 0.000 0.988 33 Y HN -0.233 nan 8.280 nan 0.000 0.518 34 V N 0.452 120.386 119.914 0.035 0.000 2.295 34 V HA -0.337 3.783 4.120 0.000 0.000 0.246 34 V C 2.407 178.432 176.094 -0.116 0.000 1.049 34 V CA 2.339 64.575 62.300 -0.108 0.000 1.024 34 V CB -0.544 31.161 31.823 -0.196 0.000 0.648 34 V HN 0.331 nan 8.190 nan 0.000 0.447 35 K N 0.250 120.600 120.400 -0.084 0.000 2.026 35 K HA -0.249 4.071 4.320 0.000 0.000 0.208 35 K C 2.325 178.857 176.600 -0.113 0.000 1.048 35 K CA 1.956 58.195 56.287 -0.081 0.000 0.929 35 K CB -0.213 32.257 32.500 -0.050 0.000 0.713 35 K HN 0.369 nan 8.250 nan 0.000 0.439 36 K N 0.146 120.449 120.400 -0.162 0.000 2.097 36 K HA -0.122 4.198 4.320 0.000 0.000 0.206 36 K C 1.830 178.294 176.600 -0.227 0.000 1.049 36 K CA 1.940 58.104 56.287 -0.206 0.000 0.933 36 K CB -0.077 32.248 32.500 -0.292 0.000 0.717 36 K HN 0.386 nan 8.250 nan 0.000 0.442 37 T N -3.840 110.553 114.554 -0.268 0.000 3.035 37 T HA 0.161 4.511 4.350 0.000 0.000 0.259 37 T C 1.357 175.985 174.700 -0.121 0.000 1.078 37 T CA 0.659 62.636 62.100 -0.205 0.000 1.132 37 T CB 0.192 68.941 68.868 -0.199 0.000 0.900 37 T HN 0.373 nan 8.240 nan 0.000 0.480 38 G N 1.441 110.173 108.800 -0.114 0.000 2.132 38 G HA2 0.008 3.968 3.960 0.000 0.000 0.234 38 G HA3 0.008 3.968 3.960 0.000 0.000 0.234 38 G C 0.317 175.167 174.900 -0.084 0.000 0.989 38 G CA 0.022 45.071 45.100 -0.085 0.000 0.676 38 G HN 1.106 nan 8.290 nan 0.000 0.522 39 A N -0.471 122.287 122.820 -0.104 0.000 2.310 39 A HA 0.686 5.006 4.320 0.000 0.000 0.260 39 A C 1.320 178.821 177.584 -0.139 0.000 1.112 39 A CA 0.601 52.571 52.037 -0.113 0.000 0.804 39 A CB 0.357 19.277 19.000 -0.133 0.000 1.081 39 A HN 0.163 nan 8.150 nan 0.000 0.499 40 K N -0.087 120.231 120.400 -0.137 0.000 2.358 40 K HA 0.319 4.639 4.320 0.000 0.000 0.197 40 K C 0.721 177.215 176.600 -0.178 0.000 1.025 40 K CA 0.874 57.086 56.287 -0.124 0.000 1.104 40 K CB 0.286 32.742 32.500 -0.073 0.000 0.855 40 K HN 1.131 nan 8.250 nan 0.000 0.531 41 G N 0.426 109.024 108.800 -0.336 0.000 2.334 41 G HA2 0.122 4.082 3.960 0.000 0.000 0.249 41 G HA3 0.122 4.082 3.960 0.000 0.000 0.249 41 G C -1.624 172.867 174.900 -0.683 0.000 1.327 41 G CA -1.010 43.775 45.100 -0.525 0.000 0.979 41 G HN -0.002 nan 8.290 nan 0.000 0.471 42 F N -0.997 119.036 119.950 0.138 0.000 2.620 42 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 42 F C 0.077 176.029 175.800 0.253 0.000 1.069 42 F CA -1.097 57.002 58.000 0.165 0.000 0.953 42 F CB 2.278 41.356 39.000 0.129 0.000 1.322 42 F HN 0.559 nan 8.300 nan 0.000 0.479 43 V N 2.871 123.002 119.914 0.361 0.000 2.841 43 V HA 0.864 4.984 4.120 0.000 0.000 0.310 43 V C -2.068 174.144 176.094 0.196 0.000 1.090 43 V CA -0.616 61.793 62.300 0.181 0.000 0.930 43 V CB 2.047 33.873 31.823 0.004 0.000 1.014 43 V HN 0.732 nan 8.190 nan 0.000 0.425 44 L N 5.442 126.770 121.223 0.176 0.000 2.513 44 L HA 0.918 5.258 4.340 0.000 0.000 0.261 44 L C 0.001 176.911 176.870 0.067 0.000 0.945 44 L CA 0.390 55.320 54.840 0.151 0.000 0.848 44 L CB 2.093 44.325 42.059 0.288 0.000 1.334 44 L HN 0.819 nan 8.230 nan 0.000 0.407 45 G N 5.022 113.842 108.800 0.033 0.000 2.380 45 G HA2 0.508 4.468 3.960 0.000 0.000 0.262 45 G HA3 0.508 4.468 3.960 0.000 0.000 0.262 45 G C -0.586 174.343 174.900 0.049 0.000 1.243 45 G CA -0.360 44.751 45.100 0.019 0.000 0.865 45 G HN 0.437 nan 8.290 nan 0.000 0.513 46 I N 3.048 123.646 120.570 0.048 0.000 2.328 46 I HA 0.160 4.330 4.170 0.000 0.000 0.287 46 I C 1.192 177.342 176.117 0.054 0.000 1.012 46 I CA -0.608 60.730 61.300 0.064 0.000 1.195 46 I CB 1.067 39.108 38.000 0.068 0.000 1.350 46 I HN 0.584 nan 8.210 nan 0.000 0.464 47 S N 3.035 118.768 115.700 0.054 0.000 2.511 47 S HA 0.258 4.728 4.470 0.000 0.000 0.214 47 S C 1.318 175.945 174.600 0.045 0.000 0.997 47 S CA 0.388 58.617 58.200 0.049 0.000 0.908 47 S CB 0.691 63.920 63.200 0.048 0.000 0.803 47 S HN 0.977 nan 8.310 nan 0.000 0.504 48 G N 0.564 109.392 108.800 0.047 0.000 2.194 48 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 48 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 48 G C 0.420 175.334 174.900 0.025 0.000 0.987 48 G CA -0.267 44.855 45.100 0.037 0.000 0.635 48 G HN 1.069 nan 8.290 nan 0.000 0.520 49 G N -0.510 108.306 108.800 0.028 0.000 2.467 49 G HA2 0.470 4.430 3.960 0.000 0.000 0.257 49 G HA3 0.470 4.430 3.960 0.000 0.000 0.257 49 G C 0.753 175.661 174.900 0.013 0.000 1.227 49 G CA 0.806 45.913 45.100 0.011 0.000 0.835 49 G HN 0.455 nan 8.290 nan 0.000 0.556 50 Q N 0.325 120.118 119.800 -0.012 0.000 2.112 50 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 50 Q C 1.562 177.570 176.000 0.014 0.000 0.987 50 Q CA 2.153 57.954 55.803 -0.004 0.000 0.858 50 Q CB -0.019 28.694 28.738 -0.041 0.000 0.905 50 Q HN 0.680 nan 8.270 nan 0.000 0.420 51 D N -0.074 120.329 120.400 0.005 0.000 2.097 51 D HA -0.148 4.492 4.640 0.000 0.000 0.195 51 D C 2.134 178.452 176.300 0.031 0.000 0.989 51 D CA 1.839 55.848 54.000 0.015 0.000 0.827 51 D CB -0.416 40.394 40.800 0.017 0.000 0.966 51 D HN 0.397 nan 8.370 nan 0.000 0.456 52 S N -0.119 115.606 115.700 0.042 0.000 2.402 52 S HA -0.104 4.366 4.470 0.000 0.000 0.229 52 S C 2.050 176.703 174.600 0.089 0.000 1.021 52 S CA 1.308 59.544 58.200 0.060 0.000 0.974 52 S CB -0.663 62.575 63.200 0.064 0.000 0.800 52 S HN 0.110 nan 8.310 nan 0.000 0.484 53 T N 2.799 117.415 114.554 0.104 0.000 2.746 53 T HA 0.021 4.371 4.350 0.000 0.000 0.267 53 T C 1.665 176.501 174.700 0.226 0.000 1.039 53 T CA 1.421 63.629 62.100 0.179 0.000 1.142 53 T CB -0.532 68.430 68.868 0.156 0.000 0.866 53 T HN 0.319 nan 8.240 nan 0.000 0.444 54 L N 1.534 122.845 121.223 0.147 0.000 2.023 54 L HA 0.223 4.563 4.340 0.000 0.000 0.205 54 L C 2.608 179.503 176.870 0.041 0.000 1.073 54 L CA 1.942 56.858 54.840 0.128 0.000 0.745 54 L CB -1.236 40.858 42.059 0.058 0.000 0.900 54 L HN 0.199 nan 8.230 nan 0.000 0.435 55 A N -0.463 122.356 122.820 -0.001 0.000 1.972 55 A HA -0.053 4.267 4.320 0.000 0.000 0.219 55 A C 2.300 179.789 177.584 -0.158 0.000 1.169 55 A CA 1.499 53.489 52.037 -0.079 0.000 0.635 55 A CB -1.555 17.410 19.000 -0.058 0.000 0.810 55 A HN 0.561 nan 8.150 nan 0.000 0.446 56 G N -0.436 108.331 108.800 -0.055 0.000 2.421 56 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 56 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 56 G C 1.697 176.455 174.900 -0.237 0.000 1.171 56 G CA 1.176 46.240 45.100 -0.060 0.000 0.775 56 G HN 0.511 nan 8.290 nan 0.000 0.543 57 R N 0.427 120.834 120.500 -0.154 0.000 2.115 57 R HA 0.151 4.491 4.340 0.000 0.000 0.230 57 R C 2.495 178.643 176.300 -0.255 0.000 1.111 57 R CA 0.925 56.860 56.100 -0.274 0.000 0.976 57 R CB -0.722 29.358 30.300 -0.368 0.000 0.870 57 R HN 0.414 nan 8.270 nan 0.000 0.445 58 L N -0.431 120.657 121.223 -0.225 0.000 2.093 58 L HA -0.049 4.291 4.340 0.000 0.000 0.208 58 L C 2.424 179.073 176.870 -0.369 0.000 1.085 58 L CA 1.305 56.009 54.840 -0.228 0.000 0.755 58 L CB -0.635 41.315 42.059 -0.182 0.000 0.904 58 L HN 0.295 nan 8.230 nan 0.000 0.435 59 A N -0.484 121.970 122.820 -0.610 0.000 1.898 59 A HA -0.263 4.057 4.320 0.000 0.000 0.216 59 A C 2.211 179.416 177.584 -0.631 0.000 1.181 59 A CA 1.721 53.205 52.037 -0.922 0.000 0.620 59 A CB -0.453 17.623 19.000 -1.539 0.000 0.819 59 A HN 0.367 nan 8.150 nan 0.000 0.442 60 Q N 0.043 119.514 119.800 -0.548 0.000 2.079 60 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 60 Q C 1.854 177.800 176.000 -0.091 0.000 0.974 60 Q CA 1.611 57.319 55.803 -0.157 0.000 0.840 60 Q CB -0.528 28.188 28.738 -0.036 0.000 0.898 60 Q HN 0.655 nan 8.270 nan 0.000 0.430 61 L N -0.349 120.794 121.223 -0.133 0.000 2.046 61 L HA -0.155 4.185 4.340 0.000 0.000 0.208 61 L C 2.369 179.214 176.870 -0.042 0.000 1.077 61 L CA 1.075 55.870 54.840 -0.076 0.000 0.747 61 L CB -0.784 41.227 42.059 -0.081 0.000 0.896 61 L HN 0.286 nan 8.230 nan 0.000 0.432 62 A N 0.231 123.011 122.820 -0.067 0.000 1.877 62 A HA -0.181 4.139 4.320 0.000 0.000 0.216 62 A C 2.321 179.962 177.584 0.096 0.000 1.186 62 A CA 2.097 54.139 52.037 0.009 0.000 0.620 62 A CB -0.976 18.006 19.000 -0.030 0.000 0.822 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 V N -2.129 117.865 119.914 0.134 0.000 2.515 63 V HA -0.187 3.933 4.120 0.000 0.000 0.250 63 V C 1.849 177.992 176.094 0.082 0.000 1.058 63 V CA 2.221 64.611 62.300 0.150 0.000 1.064 63 V CB -1.013 30.933 31.823 0.205 0.000 0.675 63 V HN 0.598 nan 8.190 nan 0.000 0.461 64 E N 0.539 120.773 120.200 0.057 0.000 2.106 64 E HA -0.175 4.175 4.350 0.000 0.000 0.192 64 E C 2.301 178.919 176.600 0.029 0.000 0.984 64 E CA 1.550 57.972 56.400 0.037 0.000 0.806 64 E CB -0.157 29.555 29.700 0.021 0.000 0.750 64 E HN 0.741 nan 8.360 nan 0.000 0.458 65 E N 0.603 120.819 120.200 0.028 0.000 2.072 65 E HA -0.158 4.192 4.350 0.000 0.000 0.191 65 E C 2.172 178.788 176.600 0.027 0.000 0.985 65 E CA 0.696 57.110 56.400 0.024 0.000 0.801 65 E CB -0.049 29.665 29.700 0.022 0.000 0.750 65 E HN 0.285 nan 8.360 nan 0.000 0.452 66 I N 0.880 121.472 120.570 0.038 0.000 2.226 66 I HA -0.287 3.883 4.170 0.000 0.000 0.245 66 I C 2.527 178.656 176.117 0.020 0.000 1.100 66 I CA 1.151 62.469 61.300 0.030 0.000 1.374 66 I CB -0.209 37.813 38.000 0.036 0.000 1.057 66 I HN 0.050 nan 8.210 nan 0.000 0.413 67 R N 0.518 121.033 120.500 0.024 0.000 2.075 67 R HA -0.099 4.241 4.340 0.000 0.000 0.232 67 R C 2.004 178.313 176.300 0.014 0.000 1.126 67 R CA 1.168 57.279 56.100 0.018 0.000 0.963 67 R CB -0.442 29.872 30.300 0.023 0.000 0.858 67 R HN 0.412 nan 8.270 nan 0.000 0.435 68 N N 1.189 119.898 118.700 0.015 0.000 2.289 68 N HA -0.147 4.593 4.740 0.000 0.000 0.184 68 N C 0.750 176.266 175.510 0.010 0.000 1.016 68 N CA 1.165 54.222 53.050 0.012 0.000 0.872 68 N CB 0.025 38.519 38.487 0.012 0.000 0.973 68 N HN 0.395 nan 8.380 nan 0.000 0.433 69 E N -0.633 119.573 120.200 0.010 0.000 2.437 69 E HA 0.211 4.561 4.350 0.000 0.000 0.189 69 E C 0.695 177.299 176.600 0.005 0.000 1.054 69 E CA -0.000 56.405 56.400 0.008 0.000 0.874 69 E CB 0.163 29.869 29.700 0.009 0.000 1.011 69 E HN 0.332 nan 8.360 nan 0.000 0.474 70 G N 0.532 109.335 108.800 0.005 0.000 2.141 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 70 G C 0.455 175.355 174.900 -0.000 0.000 0.982 70 G CA -0.225 44.877 45.100 0.002 0.000 0.662 70 G HN 0.490 nan 8.290 nan 0.000 0.527 71 G N -0.808 107.992 108.800 0.000 0.000 2.613 71 G HA2 0.580 4.540 3.960 0.000 0.000 0.303 71 G HA3 0.580 4.540 3.960 0.000 0.000 0.303 71 G C -0.514 174.382 174.900 -0.006 0.000 1.312 71 G CA -0.648 44.449 45.100 -0.005 0.000 1.036 71 G HN 0.246 nan 8.290 nan 0.000 0.513 72 N N 0.097 118.789 118.700 -0.014 0.000 2.407 72 N HA 0.630 5.370 4.740 0.000 0.000 0.277 72 N C -0.702 174.792 175.510 -0.026 0.000 0.995 72 N CA -0.164 52.877 53.050 -0.015 0.000 0.903 72 N CB 1.930 40.406 38.487 -0.019 0.000 1.218 72 N HN 0.776 nan 8.380 nan 0.000 0.487 73 A N 1.199 124.012 122.820 -0.011 0.000 2.604 73 A HA 0.809 5.129 4.320 0.000 0.000 0.295 73 A C -0.963 176.636 177.584 0.026 0.000 1.067 73 A CA -0.530 51.496 52.037 -0.018 0.000 0.683 73 A CB 1.457 20.453 19.000 -0.005 0.000 1.281 73 A HN 0.399 nan 8.150 nan 0.000 0.407 74 T N 0.855 115.432 114.554 0.039 0.000 2.916 74 T HA 0.630 4.980 4.350 0.000 0.000 0.305 74 T C -1.614 173.218 174.700 0.219 0.000 1.119 74 T CA -0.253 61.905 62.100 0.097 0.000 1.008 74 T CB 1.312 70.204 68.868 0.041 0.000 1.129 74 T HN 0.932 nan 8.240 nan 0.000 0.480 75 F N 3.117 123.110 119.950 0.072 0.000 2.477 75 F HA 0.719 5.246 4.527 0.000 0.000 0.335 75 F C -1.476 174.358 175.800 0.056 0.000 1.130 75 F CA -1.817 56.248 58.000 0.110 0.000 0.948 75 F CB 0.617 39.692 39.000 0.124 0.000 1.154 75 F HN 0.452 nan 8.300 nan 0.000 0.439 76 I N 6.144 126.418 120.570 -0.493 0.000 2.355 76 I HA 0.550 4.720 4.170 0.000 0.000 0.288 76 I C -0.309 175.325 176.117 -0.805 0.000 0.999 76 I CA -0.855 60.125 61.300 -0.533 0.000 1.163 76 I CB 1.519 39.395 38.000 -0.206 0.000 1.316 76 I HN 0.763 nan 8.210 nan 0.000 0.454 77 A N 6.377 128.735 122.820 -0.769 0.000 2.292 77 A HA 0.696 5.016 4.320 0.000 0.000 0.319 77 A C -0.793 176.669 177.584 -0.205 0.000 1.206 77 A CA -0.518 51.228 52.037 -0.485 0.000 0.835 77 A CB 1.508 20.292 19.000 -0.360 0.000 1.164 77 A HN 0.514 nan 8.150 nan 0.000 0.505 78 V N 4.332 124.182 119.914 -0.107 0.000 2.531 78 V HA 0.506 4.626 4.120 0.000 0.000 0.301 78 V C -0.253 175.842 176.094 0.002 0.000 1.034 78 V CA -0.787 61.488 62.300 -0.042 0.000 0.865 78 V CB 1.532 33.325 31.823 -0.050 0.000 0.995 78 V HN 0.992 nan 8.190 nan 0.000 0.424 79 R N 5.412 125.932 120.500 0.033 0.000 2.357 79 R HA 0.559 4.899 4.340 0.000 0.000 0.296 79 R C -0.826 175.525 176.300 0.085 0.000 1.052 79 R CA -0.423 55.708 56.100 0.051 0.000 0.988 79 R CB 1.171 31.501 30.300 0.049 0.000 1.025 79 R HN 0.705 nan 8.270 nan 0.000 0.469 80 L N 4.862 126.134 121.223 0.082 0.000 2.678 80 L HA 0.290 4.630 4.340 0.000 0.000 0.250 80 L C -2.057 174.885 176.870 0.121 0.000 1.455 80 L CA -1.600 53.308 54.840 0.114 0.000 0.823 80 L CB 1.186 43.284 42.059 0.065 0.000 1.107 80 L HN 0.352 nan 8.230 nan 0.000 0.514 81 P HA -0.072 nan 4.420 nan 0.000 0.271 81 P C -1.241 176.152 177.300 0.155 0.000 1.218 81 P CA -0.055 63.111 63.100 0.109 0.000 0.780 81 P CB 0.986 32.724 31.700 0.065 0.000 0.901 82 Y N 3.622 123.938 120.300 0.028 0.000 2.504 82 Y HA 0.211 4.761 4.550 0.000 0.000 0.339 82 Y C 1.327 177.237 175.900 0.017 0.000 0.974 82 Y CA -0.155 57.958 58.100 0.022 0.000 1.232 82 Y CB 0.058 38.521 38.460 0.005 0.000 1.108 82 Y HN 0.626 nan 8.280 nan 0.000 0.509 83 K N 1.688 121.879 120.400 -0.348 0.000 9.188 83 K HA -0.244 4.076 4.320 0.000 0.000 0.503 83 K C -0.521 175.998 176.600 -0.136 0.000 0.367 83 K CA 1.776 57.872 56.287 -0.318 0.000 1.958 83 K CB -1.464 30.751 32.500 -0.476 0.000 0.698 83 K HN 0.406 nan 8.250 nan 0.000 1.029 90 D N 1.076 121.481 120.400 0.009 0.000 2.219 90 D HA 0.055 4.695 4.640 0.000 0.000 0.205 90 D C 2.013 178.325 176.300 0.021 0.000 0.970 90 D CA 1.268 55.270 54.000 0.005 0.000 0.851 90 D CB 0.020 40.819 40.800 -0.002 0.000 0.943 90 D HN 0.333 nan 8.370 nan 0.000 0.488 91 A N 0.340 123.177 122.820 0.029 0.000 1.930 91 A HA -0.192 4.128 4.320 0.000 0.000 0.217 91 A C 2.059 179.669 177.584 0.043 0.000 1.175 91 A CA 1.056 53.117 52.037 0.040 0.000 0.627 91 A CB -0.246 18.777 19.000 0.039 0.000 0.815 91 A HN 0.063 nan 8.150 nan 0.000 0.443 92 Q N -0.904 118.915 119.800 0.033 0.000 2.046 92 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 92 Q C 2.102 178.127 176.000 0.041 0.000 0.975 92 Q CA 1.229 57.051 55.803 0.032 0.000 0.836 92 Q CB -0.681 28.069 28.738 0.021 0.000 0.896 92 Q HN 0.559 nan 8.270 nan 0.000 0.428 93 L N 0.819 122.062 121.223 0.034 0.000 2.083 93 L HA -0.105 4.235 4.340 0.000 0.000 0.209 93 L C 2.096 179.016 176.870 0.083 0.000 1.083 93 L CA 1.919 56.782 54.840 0.038 0.000 0.752 93 L CB -0.817 41.243 42.059 0.002 0.000 0.899 93 L HN 0.142 nan 8.230 nan 0.000 0.433 94 A N -0.712 122.162 122.820 0.089 0.000 1.877 94 A HA -0.164 4.156 4.320 0.000 0.000 0.216 94 A C 2.250 179.940 177.584 0.176 0.000 1.186 94 A CA 1.847 53.977 52.037 0.155 0.000 0.620 94 A CB -0.848 18.224 19.000 0.120 0.000 0.822 94 A HN 0.457 nan 8.150 nan 0.000 0.443 95 L N -0.635 120.653 121.223 0.108 0.000 2.079 95 L HA -0.278 4.062 4.340 0.000 0.000 0.210 95 L C 2.907 179.823 176.870 0.078 0.000 1.081 95 L CA 1.587 56.474 54.840 0.079 0.000 0.752 95 L CB -0.609 41.477 42.059 0.045 0.000 0.896 95 L HN 0.513 nan 8.230 nan 0.000 0.433 96 Q N -0.904 118.951 119.800 0.093 0.000 2.084 96 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 96 Q C 2.154 178.232 176.000 0.130 0.000 0.978 96 Q CA 1.818 57.675 55.803 0.090 0.000 0.844 96 Q CB -0.249 28.540 28.738 0.084 0.000 0.898 96 Q HN 0.443 nan 8.270 nan 0.000 0.426 97 F N 1.162 121.127 119.950 0.025 0.000 2.113 97 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 97 F C 1.828 177.654 175.800 0.044 0.000 1.103 97 F CA 1.049 59.067 58.000 0.029 0.000 1.248 97 F CB -0.234 38.781 39.000 0.026 0.000 0.999 97 F HN -0.082 nan 8.300 nan 0.000 0.475 98 I N 0.184 120.633 120.570 -0.202 0.000 2.226 98 I HA -0.278 3.892 4.170 0.000 0.000 0.245 98 I C 0.663 176.699 176.117 -0.134 0.000 1.100 98 I CA 1.080 62.223 61.300 -0.260 0.000 1.374 98 I CB -0.592 37.423 38.000 0.025 0.000 1.057 98 I HN 0.159 nan 8.210 nan 0.000 0.413 99 Q N 0.231 120.004 119.800 -0.044 0.000 2.453 99 Q HA -0.175 4.165 4.340 0.000 0.000 0.330 99 Q C 0.040 176.057 176.000 0.030 0.000 1.417 99 Q CA 0.757 56.552 55.803 -0.012 0.000 0.902 99 Q CB -1.671 27.046 28.738 -0.035 0.000 1.154 99 Q HN 0.563 nan 8.270 nan 0.000 0.395 100 A N 0.347 123.200 122.820 0.056 0.000 2.346 100 A HA 0.201 4.521 4.320 0.000 0.000 0.252 100 A C 1.204 178.800 177.584 0.021 0.000 1.089 100 A CA 0.117 52.207 52.037 0.088 0.000 0.797 100 A CB 0.412 19.342 19.000 -0.116 0.000 1.047 100 A HN 0.283 nan 8.150 nan 0.000 0.494 101 D N -0.109 120.315 120.400 0.040 0.000 2.117 101 D HA -0.069 4.571 4.640 0.000 0.000 0.197 101 D C 0.325 176.606 176.300 -0.033 0.000 0.987 101 D CA 1.551 55.561 54.000 0.016 0.000 0.829 101 D CB 0.112 40.938 40.800 0.042 0.000 0.961 101 D HN 0.644 nan 8.370 nan 0.000 0.460 102 Q N -0.566 119.177 119.800 -0.096 0.000 2.347 102 Q HA 0.464 4.804 4.340 0.000 0.000 0.271 102 Q C -1.204 174.704 176.000 -0.153 0.000 1.064 102 Q CA -0.405 55.337 55.803 -0.102 0.000 0.800 102 Q CB 2.961 31.644 28.738 -0.092 0.000 1.304 102 Q HN -0.160 nan 8.270 nan 0.000 0.438 103 S N 1.943 117.585 115.700 -0.095 0.000 2.659 103 S HA 0.604 5.074 4.470 0.000 0.000 0.312 103 S C -1.016 173.557 174.600 -0.046 0.000 1.114 103 S CA -0.450 57.699 58.200 -0.086 0.000 1.063 103 S CB 0.816 63.985 63.200 -0.052 0.000 0.996 103 S HN 0.364 nan 8.310 nan 0.000 0.478 104 V N 3.634 123.526 119.914 -0.037 0.000 2.581 104 V HA 0.853 4.973 4.120 0.000 0.000 0.303 104 V C 0.226 176.348 176.094 0.047 0.000 1.041 104 V CA -0.883 61.425 62.300 0.013 0.000 0.907 104 V CB 1.665 33.511 31.823 0.037 0.000 0.994 104 V HN 0.998 nan 8.190 nan 0.000 0.442 105 A N 4.098 126.954 122.820 0.060 0.000 2.273 105 A HA 0.778 5.098 4.320 0.000 0.000 0.315 105 A C -1.103 176.552 177.584 0.120 0.000 1.256 105 A CA -0.260 51.821 52.037 0.072 0.000 0.851 105 A CB 0.218 19.234 19.000 0.027 0.000 1.172 105 A HN 0.808 nan 8.150 nan 0.000 0.508 106 F N 3.306 123.254 119.950 -0.004 0.000 2.532 106 F HA 0.256 4.783 4.527 0.000 0.000 0.365 106 F C -0.172 175.636 175.800 0.013 0.000 1.112 106 F CA -0.634 57.368 58.000 0.003 0.000 1.082 106 F CB 0.908 39.910 39.000 0.003 0.000 1.319 106 F HN 0.603 nan 8.300 nan 0.000 0.457 107 D N 6.186 126.601 120.400 0.025 0.000 2.383 107 D HA 0.053 4.693 4.640 0.000 0.000 0.252 107 D C 1.215 177.611 176.300 0.160 0.000 1.166 107 D CA 0.110 54.150 54.000 0.067 0.000 0.879 107 D CB 0.970 41.747 40.800 -0.039 0.000 1.164 107 D HN 0.722 nan 8.370 nan 0.000 0.462 108 I N 1.235 121.960 120.570 0.258 0.000 3.793 108 I HA 0.131 4.301 4.170 0.000 0.000 0.315 108 I C 1.790 178.065 176.117 0.263 0.000 1.275 108 I CA -0.225 61.255 61.300 0.299 0.000 1.214 108 I CB 0.103 38.256 38.000 0.254 0.000 1.018 108 I HN 0.250 nan 8.210 nan 0.000 0.439 109 A N 2.660 125.599 122.820 0.199 0.000 1.884 109 A HA -0.284 4.036 4.320 0.000 0.000 0.219 109 A C 2.633 180.303 177.584 0.143 0.000 1.197 109 A CA 2.913 55.035 52.037 0.141 0.000 0.637 109 A CB -1.167 17.728 19.000 -0.175 0.000 0.827 109 A HN 0.691 nan 8.150 nan 0.000 0.450 110 S N -1.244 114.501 115.700 0.075 0.000 2.399 110 S HA -0.150 4.320 4.470 0.000 0.000 0.231 110 S C 1.806 176.474 174.600 0.113 0.000 1.022 110 S CA 2.006 60.247 58.200 0.068 0.000 0.983 110 S CB -1.119 62.094 63.200 0.022 0.000 0.803 110 S HN 0.529 nan 8.310 nan 0.000 0.480 111 T N 1.981 116.622 114.554 0.146 0.000 2.851 111 T HA 0.080 4.430 4.350 0.000 0.000 0.262 111 T C 1.932 176.740 174.700 0.180 0.000 1.043 111 T CA 1.201 63.396 62.100 0.159 0.000 1.140 111 T CB -0.484 68.488 68.868 0.172 0.000 0.872 111 T HN 0.283 nan 8.240 nan 0.000 0.446 112 V N 2.257 122.286 119.914 0.193 0.000 2.358 112 V HA -0.146 3.974 4.120 0.000 0.000 0.246 112 V C 2.258 178.488 176.094 0.227 0.000 1.047 112 V CA 1.672 64.082 62.300 0.183 0.000 1.035 112 V CB -0.531 31.372 31.823 0.134 0.000 0.658 112 V HN 0.405 nan 8.190 nan 0.000 0.452 113 D N 0.380 120.919 120.400 0.231 0.000 2.178 113 D HA -0.056 4.584 4.640 0.000 0.000 0.202 113 D C 2.203 178.583 176.300 0.133 0.000 0.974 113 D CA 1.444 55.551 54.000 0.178 0.000 0.841 113 D CB -0.254 40.634 40.800 0.147 0.000 0.953 113 D HN 0.437 nan 8.370 nan 0.000 0.478 114 A N 0.355 123.258 122.820 0.139 0.000 1.898 114 A HA -0.148 4.172 4.320 0.000 0.000 0.216 114 A C 2.058 179.714 177.584 0.121 0.000 1.181 114 A CA 0.858 52.961 52.037 0.111 0.000 0.620 114 A CB -0.880 18.187 19.000 0.113 0.000 0.819 114 A HN 0.250 nan 8.150 nan 0.000 0.442 115 F N 1.253 121.240 119.950 0.061 0.000 2.113 115 F HA -0.112 4.415 4.527 0.000 0.000 0.297 115 F C 2.527 178.382 175.800 0.092 0.000 1.103 115 F CA 1.854 59.894 58.000 0.067 0.000 1.248 115 F CB -0.352 38.675 39.000 0.043 0.000 0.999 115 F HN 0.189 nan 8.300 nan 0.000 0.475 116 S N 0.807 116.548 115.700 0.069 0.000 2.368 116 S HA -0.198 4.272 4.470 0.000 0.000 0.225 116 S C 1.730 176.313 174.600 -0.029 0.000 1.030 116 S CA 1.367 59.568 58.200 0.002 0.000 0.999 116 S CB -0.528 62.723 63.200 0.085 0.000 0.844 116 S HN 0.453 nan 8.310 nan 0.000 0.459 117 N N 1.214 119.910 118.700 -0.006 0.000 2.120 117 N HA -0.109 4.631 4.740 0.000 0.000 0.188 117 N C 1.900 177.378 175.510 -0.054 0.000 1.024 117 N CA 1.079 54.124 53.050 -0.009 0.000 0.852 117 N CB -0.521 37.972 38.487 0.010 0.000 1.003 117 N HN 0.382 nan 8.380 nan 0.000 0.424 118 Q N 0.035 119.772 119.800 -0.105 0.000 2.079 118 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 118 Q C 1.948 177.823 176.000 -0.209 0.000 0.974 118 Q CA 1.265 56.982 55.803 -0.144 0.000 0.840 118 Q CB -0.523 28.124 28.738 -0.152 0.000 0.898 118 Q HN 0.443 nan 8.270 nan 0.000 0.430 119 Y N 1.043 121.080 120.300 -0.439 0.000 2.097 119 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 119 Y C 1.871 177.656 175.900 -0.191 0.000 1.152 119 Y CA 2.306 60.170 58.100 -0.395 0.000 1.136 119 Y CB -0.111 38.020 38.460 -0.549 0.000 0.975 119 Y HN 0.247 nan 8.280 nan 0.000 0.498 120 E N -0.402 119.846 120.200 0.080 0.000 2.118 120 E HA -0.233 4.117 4.350 0.000 0.000 0.195 120 E C 1.885 178.457 176.600 -0.047 0.000 0.992 120 E CA 1.162 57.599 56.400 0.061 0.000 0.804 120 E CB -0.163 29.576 29.700 0.065 0.000 0.741 120 E HN 0.502 nan 8.360 nan 0.000 0.458 121 N N 0.188 118.842 118.700 -0.076 0.000 2.300 121 N HA -0.051 4.689 4.740 0.000 0.000 0.179 121 N C 1.762 177.203 175.510 -0.115 0.000 1.016 121 N CA 0.747 53.750 53.050 -0.079 0.000 0.876 121 N CB 0.135 38.585 38.487 -0.062 0.000 0.979 121 N HN 0.180 nan 8.380 nan 0.000 0.432 122 L N -0.288 120.826 121.223 -0.182 0.000 2.298 122 L HA 0.128 4.468 4.340 0.000 0.000 0.209 122 L C 1.481 178.207 176.870 -0.239 0.000 1.084 122 L CA 0.419 55.142 54.840 -0.194 0.000 0.816 122 L CB 0.040 41.978 42.059 -0.201 0.000 0.967 122 L HN 0.016 nan 8.230 nan 0.000 0.460 123 L N -0.837 120.164 121.223 -0.371 0.000 2.616 123 L HA 0.093 4.433 4.340 0.000 0.000 0.229 123 L C 0.135 176.900 176.870 -0.174 0.000 1.110 123 L CA 0.002 54.633 54.840 -0.348 0.000 0.884 123 L CB 0.016 41.659 42.059 -0.692 0.000 1.115 123 L HN 0.151 nan 8.230 nan 0.000 0.481 124 D N 1.968 122.290 120.400 -0.129 0.000 2.737 124 D HA -0.228 4.412 4.640 0.000 0.000 0.238 124 D C -0.144 176.157 176.300 0.003 0.000 1.157 124 D CA 1.214 55.185 54.000 -0.048 0.000 0.694 124 D CB -0.418 40.358 40.800 -0.040 0.000 1.021 124 D HN 0.706 nan 8.370 nan 0.000 0.420 125 E N -1.873 118.357 120.200 0.049 0.000 2.392 125 E HA 0.460 4.810 4.350 0.000 0.000 0.281 125 E C -1.071 175.632 176.600 0.172 0.000 1.088 125 E CA -0.903 55.563 56.400 0.110 0.000 0.850 125 E CB 0.404 30.189 29.700 0.141 0.000 1.267 125 E HN 0.141 nan 8.360 nan 0.000 0.438 126 S N 1.493 117.270 115.700 0.129 0.000 2.585 126 S HA 0.486 4.956 4.470 0.000 0.000 0.277 126 S C 0.249 174.895 174.600 0.076 0.000 1.241 126 S CA -0.946 57.318 58.200 0.106 0.000 1.041 126 S CB 0.586 63.826 63.200 0.067 0.000 0.987 126 S HN 0.492 nan 8.310 nan 0.000 0.512 127 L N 3.426 124.649 121.223 -0.000 0.000 2.410 127 L HA 0.225 4.565 4.340 0.000 0.000 0.273 127 L C 1.367 178.225 176.870 -0.020 0.000 1.152 127 L CA -0.465 54.315 54.840 -0.101 0.000 0.855 127 L CB 0.548 42.501 42.059 -0.177 0.000 1.129 127 L HN 0.977 nan 8.230 nan 0.000 0.463 128 T N -1.672 112.891 114.554 0.016 0.000 2.813 128 T HA 0.033 4.383 4.350 0.000 0.000 0.297 128 T C 0.837 175.563 174.700 0.043 0.000 1.036 128 T CA -0.802 61.339 62.100 0.068 0.000 1.044 128 T CB 0.912 69.862 68.868 0.138 0.000 0.993 128 T HN 0.507 nan 8.240 nan 0.000 0.535 129 D N -0.197 120.248 120.400 0.074 0.000 2.149 129 D HA -0.064 4.576 4.640 0.000 0.000 0.198 129 D C 1.440 177.739 176.300 -0.002 0.000 0.990 129 D CA 1.005 55.024 54.000 0.032 0.000 0.839 129 D CB -0.395 40.458 40.800 0.089 0.000 0.948 129 D HN 0.600 nan 8.370 nan 0.000 0.460 130 F N 1.626 121.566 119.950 -0.016 0.000 2.113 130 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 130 F C 1.888 177.642 175.800 -0.076 0.000 1.103 130 F CA 1.420 59.417 58.000 -0.006 0.000 1.248 130 F CB -0.281 38.653 39.000 -0.110 0.000 0.999 130 F HN -0.093 nan 8.300 nan 0.000 0.475 131 N N -0.252 118.497 118.700 0.081 0.000 2.309 131 N HA -0.181 4.559 4.740 0.000 0.000 0.182 131 N C 1.747 177.113 175.510 -0.241 0.000 1.018 131 N CA 0.854 53.876 53.050 -0.046 0.000 0.876 131 N CB -0.170 38.321 38.487 0.007 0.000 0.972 131 N HN 0.248 nan 8.380 nan 0.000 0.434 132 K N 0.835 121.075 120.400 -0.266 0.000 2.155 132 K HA -0.035 4.285 4.320 0.000 0.000 0.203 132 K C 2.076 178.348 176.600 -0.547 0.000 1.052 132 K CA 0.892 56.987 56.287 -0.320 0.000 0.948 132 K CB -0.057 32.296 32.500 -0.245 0.000 0.728 132 K HN 0.157 nan 8.250 nan 0.000 0.448 133 G N 1.172 109.454 108.800 -0.863 0.000 2.418 133 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 133 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 133 G C 1.341 175.441 174.900 -1.334 0.000 1.158 133 G CA 0.666 44.790 45.100 -1.626 0.000 0.771 133 G HN 0.280 nan 8.290 nan 0.000 0.545 134 N N 0.218 118.372 118.700 -0.910 0.000 2.270 134 N HA -0.063 4.677 4.740 0.000 0.000 0.181 134 N C 2.358 177.672 175.510 -0.327 0.000 1.016 134 N CA 0.802 53.606 53.050 -0.409 0.000 0.870 134 N CB -0.221 38.145 38.487 -0.203 0.000 0.979 134 N HN 0.184 nan 8.380 nan 0.000 0.431 135 V N 1.667 121.366 119.914 -0.357 0.000 2.295 135 V HA -0.224 3.896 4.120 0.000 0.000 0.246 135 V C 2.146 178.056 176.094 -0.306 0.000 1.049 135 V CA 1.581 63.679 62.300 -0.337 0.000 1.024 135 V CB -0.336 31.309 31.823 -0.297 0.000 0.648 135 V HN 0.273 nan 8.190 nan 0.000 0.447 136 K N 0.221 120.416 120.400 -0.341 0.000 2.057 136 K HA -0.137 4.183 4.320 0.000 0.000 0.207 136 K C 2.280 178.763 176.600 -0.195 0.000 1.049 136 K CA 1.529 57.646 56.287 -0.285 0.000 0.931 136 K CB -0.473 31.799 32.500 -0.380 0.000 0.714 136 K HN 0.480 nan 8.250 nan 0.000 0.440 137 A N 1.424 124.121 122.820 -0.204 0.000 1.902 137 A HA -0.164 4.156 4.320 0.000 0.000 0.217 137 A C 2.027 179.563 177.584 -0.079 0.000 1.181 137 A CA 1.310 53.288 52.037 -0.099 0.000 0.623 137 A CB -0.347 18.627 19.000 -0.044 0.000 0.818 137 A HN 0.183 nan 8.150 nan 0.000 0.443 138 R N -0.740 119.690 120.500 -0.117 0.000 2.092 138 R HA -0.040 4.300 4.340 0.000 0.000 0.231 138 R C 1.805 178.048 176.300 -0.094 0.000 1.119 138 R CA 1.182 57.221 56.100 -0.101 0.000 0.970 138 R CB -0.313 29.898 30.300 -0.149 0.000 0.864 138 R HN 0.426 nan 8.270 nan 0.000 0.440 139 I N 0.740 121.239 120.570 -0.118 0.000 2.394 139 I HA -0.194 3.977 4.170 0.000 0.000 0.251 139 I C 2.185 178.266 176.117 -0.059 0.000 1.136 139 I CA 1.267 62.518 61.300 -0.083 0.000 1.425 139 I CB -0.764 37.195 38.000 -0.068 0.000 1.079 139 I HN 0.136 nan 8.210 nan 0.000 0.425 140 R N -0.378 120.089 120.500 -0.054 0.000 2.092 140 R HA -0.113 4.227 4.340 0.000 0.000 0.231 140 R C 2.114 178.387 176.300 -0.046 0.000 1.119 140 R CA 1.105 57.175 56.100 -0.049 0.000 0.970 140 R CB -0.119 30.165 30.300 -0.026 0.000 0.864 140 R HN 0.235 nan 8.270 nan 0.000 0.440 141 M N -0.021 119.578 119.600 -0.003 0.000 2.254 141 M HA -0.067 4.413 4.480 0.000 0.000 0.265 141 M C 2.280 178.655 176.300 0.125 0.000 1.066 141 M CA 1.089 56.439 55.300 0.082 0.000 1.123 141 M CB -0.498 32.180 32.600 0.129 0.000 1.388 141 M HN -0.051 nan 8.290 nan 0.000 0.425 142 V N 0.334 120.268 119.914 0.032 0.000 2.343 142 V HA -0.261 3.859 4.120 0.000 0.000 0.247 142 V C 2.352 178.431 176.094 -0.024 0.000 1.051 142 V CA 2.142 64.455 62.300 0.022 0.000 1.036 142 V CB -1.245 30.563 31.823 -0.024 0.000 0.654 142 V HN 0.458 nan 8.190 nan 0.000 0.451 143 T N -0.628 113.841 114.554 -0.141 0.000 2.746 143 T HA -0.248 4.102 4.350 0.000 0.000 0.267 143 T C 1.920 176.473 174.700 -0.246 0.000 1.039 143 T CA 1.610 63.502 62.100 -0.347 0.000 1.142 143 T CB -0.259 68.237 68.868 -0.621 0.000 0.866 143 T HN 0.541 nan 8.240 nan 0.000 0.444 144 Q N -0.350 119.354 119.800 -0.160 0.000 2.084 144 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 144 Q C 1.974 177.866 176.000 -0.179 0.000 0.978 144 Q CA 1.451 57.154 55.803 -0.168 0.000 0.844 144 Q CB -0.274 28.361 28.738 -0.171 0.000 0.898 144 Q HN 0.607 nan 8.270 nan 0.000 0.426 145 Y N -0.154 120.114 120.300 -0.055 0.000 2.373 145 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 145 Y C 2.245 178.125 175.900 -0.032 0.000 1.129 145 Y CA 0.722 58.805 58.100 -0.027 0.000 1.226 145 Y CB -0.043 38.406 38.460 -0.018 0.000 1.000 145 Y HN 0.149 nan 8.280 nan 0.000 0.549 146 A N 0.152 123.012 122.820 0.066 0.000 1.872 146 A HA -0.120 4.200 4.320 0.000 0.000 0.214 146 A C 2.143 179.730 177.584 0.004 0.000 1.187 146 A CA 1.439 53.494 52.037 0.031 0.000 0.614 146 A CB -0.869 18.127 19.000 -0.007 0.000 0.826 146 A HN 0.429 nan 8.150 nan 0.000 0.442 147 I N -0.145 120.400 120.570 -0.043 0.000 2.226 147 I HA -0.207 3.963 4.170 0.000 0.000 0.245 147 I C 2.705 178.805 176.117 -0.028 0.000 1.100 147 I CA 1.147 62.423 61.300 -0.039 0.000 1.374 147 I CB -0.660 37.296 38.000 -0.073 0.000 1.057 147 I HN 0.404 nan 8.210 nan 0.000 0.413 148 G N 0.530 109.303 108.800 -0.045 0.000 2.440 148 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 148 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 148 G C 1.713 176.617 174.900 0.007 0.000 1.154 148 G CA 0.874 45.951 45.100 -0.037 0.000 0.767 148 G HN 0.503 nan 8.290 nan 0.000 0.552 149 G N -0.416 108.408 108.800 0.040 0.000 2.408 149 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 149 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 149 G C 1.779 176.696 174.900 0.028 0.000 1.150 149 G CA 0.732 45.862 45.100 0.050 0.000 0.776 149 G HN 0.389 nan 8.290 nan 0.000 0.542 150 Q N -0.120 119.693 119.800 0.021 0.000 2.378 150 Q HA 0.037 4.377 4.340 0.000 0.000 0.205 150 Q C 1.458 177.462 176.000 0.007 0.000 0.954 150 Q CA 0.758 56.571 55.803 0.017 0.000 0.901 150 Q CB 0.195 28.945 28.738 0.021 0.000 0.981 150 Q HN 0.334 nan 8.270 nan 0.000 0.483 151 K N -1.055 119.345 120.400 0.000 0.000 2.402 151 K HA 0.191 4.511 4.320 0.000 0.000 0.204 151 K C 0.628 177.219 176.600 -0.016 0.000 1.056 151 K CA 0.383 56.665 56.287 -0.008 0.000 1.069 151 K CB 1.249 33.741 32.500 -0.013 0.000 0.888 151 K HN 0.206 nan 8.250 nan 0.000 0.546 152 G N 2.261 111.054 108.800 -0.012 0.000 2.221 152 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 152 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 152 G C -0.049 174.827 174.900 -0.041 0.000 1.041 152 G CA 0.301 45.389 45.100 -0.020 0.000 0.807 152 G HN 0.191 nan 8.290 nan 0.000 0.502 153 L N -1.029 120.173 121.223 -0.035 0.000 2.332 153 L HA 0.729 5.069 4.340 0.000 0.000 0.269 153 L C 0.876 177.726 176.870 -0.033 0.000 1.016 153 L CA -1.308 53.499 54.840 -0.055 0.000 0.809 153 L CB 1.401 43.445 42.059 -0.025 0.000 1.280 153 L HN -0.009 nan 8.230 nan 0.000 0.447 154 L N 1.379 122.584 121.223 -0.030 0.000 2.307 154 L HA 0.422 4.762 4.340 0.000 0.000 0.282 154 L C -0.417 176.487 176.870 0.056 0.000 1.051 154 L CA -0.822 54.046 54.840 0.046 0.000 0.804 154 L CB 1.812 43.946 42.059 0.124 0.000 1.197 154 L HN 0.239 nan 8.230 nan 0.000 0.431 155 V N 4.451 124.320 119.914 -0.075 0.000 2.432 155 V HA 0.271 4.391 4.120 0.000 0.000 0.271 155 V C 0.401 176.479 176.094 -0.026 0.000 1.046 155 V CA -0.217 61.981 62.300 -0.170 0.000 0.945 155 V CB 1.277 32.720 31.823 -0.634 0.000 0.992 155 V HN 0.473 nan 8.190 nan 0.000 0.471 156 I N 4.159 124.747 120.570 0.030 0.000 2.365 156 I HA 0.519 4.689 4.170 0.000 0.000 0.291 156 I C 0.939 177.064 176.117 0.013 0.000 1.004 156 I CA 0.182 61.495 61.300 0.023 0.000 1.311 156 I CB 1.399 39.392 38.000 -0.012 0.000 1.401 156 I HN 0.717 nan 8.210 nan 0.000 0.491 157 G N 2.158 110.973 108.800 0.025 0.000 2.454 157 G HA2 0.498 4.458 3.960 0.000 0.000 0.329 157 G HA3 0.498 4.458 3.960 0.000 0.000 0.329 157 G C 0.239 175.153 174.900 0.023 0.000 1.177 157 G CA -0.307 44.812 45.100 0.030 0.000 0.951 157 G HN 0.637 nan 8.290 nan 0.000 0.485 158 T N -2.193 112.370 114.554 0.015 0.000 3.145 158 T HA 0.214 4.564 4.350 0.000 0.000 0.281 158 T C 0.080 174.787 174.700 0.011 0.000 1.003 158 T CA -0.234 61.876 62.100 0.017 0.000 0.901 158 T CB 0.444 69.324 68.868 0.021 0.000 1.112 158 T HN 0.367 nan 8.240 nan 0.000 0.535 159 D N 1.006 121.384 120.400 -0.036 0.000 2.478 159 D HA 0.200 4.840 4.640 0.000 0.000 0.269 159 D C 0.335 176.609 176.300 -0.045 0.000 1.232 159 D CA -0.112 53.821 54.000 -0.112 0.000 1.059 159 D CB 0.405 41.020 40.800 -0.309 0.000 1.104 159 D HN 0.268 nan 8.370 nan 0.000 0.566 160 H N -2.277 116.865 119.070 0.121 0.000 2.839 160 H HA -0.142 4.414 4.556 0.000 0.000 0.298 160 H C -0.217 175.179 175.328 0.113 0.000 1.224 160 H CA 0.592 56.717 56.048 0.129 0.000 1.144 160 H CB -2.152 27.678 29.762 0.113 0.000 1.372 160 H HN 0.386 nan 8.280 nan 0.000 0.408 161 A N 0.091 123.030 122.820 0.200 0.000 2.386 161 A HA 0.616 4.936 4.320 0.000 0.000 0.248 161 A C 1.713 179.402 177.584 0.175 0.000 1.082 161 A CA 0.472 52.605 52.037 0.160 0.000 0.789 161 A CB 0.344 19.435 19.000 0.151 0.000 1.025 161 A HN 0.558 nan 8.150 nan 0.000 0.490 162 A N 0.998 123.900 122.820 0.138 0.000 1.903 162 A HA -0.238 4.082 4.320 0.000 0.000 0.219 162 A C 1.755 179.437 177.584 0.163 0.000 1.191 162 A CA 2.536 54.651 52.037 0.130 0.000 0.638 162 A CB -0.826 18.229 19.000 0.092 0.000 0.823 162 A HN 0.907 nan 8.150 nan 0.000 0.451 163 E N -0.241 120.063 120.200 0.174 0.000 2.085 163 E HA -0.042 4.308 4.350 0.000 0.000 0.194 163 E C 2.254 179.009 176.600 0.259 0.000 0.994 163 E CA 1.455 57.976 56.400 0.201 0.000 0.801 163 E CB -0.445 29.367 29.700 0.186 0.000 0.743 163 E HN 0.624 nan 8.360 nan 0.000 0.453 164 A N 0.394 123.365 122.820 0.252 0.000 1.930 164 A HA -0.108 4.212 4.320 0.000 0.000 0.217 164 A C 2.420 180.175 177.584 0.285 0.000 1.175 164 A CA 1.115 53.298 52.037 0.244 0.000 0.627 164 A CB -0.536 18.613 19.000 0.249 0.000 0.815 164 A HN 0.150 nan 8.150 nan 0.000 0.443 165 V N 0.007 120.101 119.914 0.300 0.000 2.490 165 V HA -0.193 3.927 4.120 0.000 0.000 0.250 165 V C 2.537 178.873 176.094 0.403 0.000 1.061 165 V CA 2.306 64.812 62.300 0.343 0.000 1.064 165 V CB -1.164 30.781 31.823 0.203 0.000 0.670 165 V HN 0.598 nan 8.190 nan 0.000 0.461 166 T N -0.518 114.241 114.554 0.341 0.000 3.023 166 T HA 0.203 4.553 4.350 0.000 0.000 0.266 166 T C 1.468 176.306 174.700 0.231 0.000 1.093 166 T CA 1.270 63.626 62.100 0.427 0.000 1.129 166 T CB 0.200 69.291 68.868 0.372 0.000 0.899 166 T HN 0.762 nan 8.240 nan 0.000 0.491 167 G N 0.438 109.184 108.800 -0.090 0.000 2.164 167 G HA2 -0.088 3.872 3.960 0.000 0.000 0.154 167 G HA3 -0.088 3.872 3.960 0.000 0.000 0.154 167 G C -0.199 174.043 174.900 -1.096 0.000 1.014 167 G CA -0.822 43.604 45.100 -1.122 0.000 0.683 167 G HN 0.404 nan 8.290 nan 0.000 0.500 168 F N -0.537 119.177 119.950 -0.393 0.000 2.561 168 F HA 0.715 5.242 4.527 -0.000 0.000 0.321 168 F C 0.989 176.628 175.800 -0.268 0.000 1.065 168 F CA -1.456 56.248 58.000 -0.495 0.000 0.934 168 F CB 0.954 39.581 39.000 -0.622 0.000 1.215 168 F HN 0.035 nan 8.300 nan 0.000 0.471 169 F N -0.305 119.661 119.950 0.026 0.000 2.969 169 F HA -0.228 4.299 4.527 -0.000 0.000 0.273 169 F C 0.457 176.281 175.800 0.040 0.000 0.986 169 F CA 0.012 58.027 58.000 0.026 0.000 0.926 169 F CB -2.334 36.665 39.000 -0.001 0.000 0.887 169 F HN 0.367 nan 8.300 nan 0.000 0.816 170 T N 0.947 115.556 114.554 0.093 0.000 2.930 170 T HA 0.272 4.622 4.350 0.000 0.000 0.306 170 T C 0.592 175.311 174.700 0.032 0.000 1.045 170 T CA -0.284 61.874 62.100 0.097 0.000 1.134 170 T CB 1.032 69.963 68.868 0.105 0.000 0.961 170 T HN 0.200 nan 8.240 nan 0.000 0.545 171 K N 1.363 121.783 120.400 0.034 0.000 2.123 171 K HA 0.459 4.779 4.320 0.000 0.000 0.248 171 K C -0.175 176.390 176.600 -0.058 0.000 0.969 171 K CA -0.629 55.638 56.287 -0.033 0.000 0.882 171 K CB 1.134 33.654 32.500 0.034 0.000 1.080 171 K HN 0.446 nan 8.250 nan 0.000 0.441 172 F N 0.693 120.613 119.950 -0.051 0.000 2.440 172 F HA 0.252 4.779 4.527 0.000 0.000 0.323 172 F C 1.378 177.124 175.800 -0.090 0.000 1.192 172 F CA 1.156 59.072 58.000 -0.139 0.000 1.252 172 F CB 0.818 39.692 39.000 -0.210 0.000 1.214 172 F HN 0.751 nan 8.300 nan 0.000 0.578 173 G N 1.810 110.690 108.800 0.134 0.000 2.712 173 G HA2 -0.208 3.752 3.960 0.000 0.000 0.683 173 G HA3 -0.208 3.752 3.960 0.000 0.000 0.683 173 G C -0.353 174.575 174.900 0.048 0.000 1.320 173 G CA -0.209 44.919 45.100 0.048 0.000 0.847 173 G HN 0.838 nan 8.290 nan 0.000 0.553 174 D N -0.885 119.536 120.400 0.034 0.000 2.349 174 D HA 0.370 5.010 4.640 0.000 0.000 0.215 174 D C 1.957 178.291 176.300 0.056 0.000 1.016 174 D CA 1.289 55.323 54.000 0.057 0.000 0.870 174 D CB -0.277 40.552 40.800 0.049 0.000 0.917 174 D HN 2.253 nan 8.370 nan 0.000 0.524 175 G N -0.412 108.379 108.800 -0.015 0.000 2.168 175 G HA2 -0.195 3.765 3.960 0.000 0.000 0.263 175 G HA3 -0.195 3.765 3.960 0.000 0.000 0.263 175 G C 0.661 175.562 174.900 0.001 0.000 0.977 175 G CA 0.142 45.144 45.100 -0.165 0.000 0.659 175 G HN 0.801 nan 8.290 nan 0.000 0.533 176 G N -0.372 108.492 108.800 0.107 0.000 2.442 176 G HA2 0.760 4.720 3.960 0.000 0.000 0.249 176 G HA3 0.760 4.720 3.960 0.000 0.000 0.249 176 G C 0.135 175.169 174.900 0.223 0.000 1.263 176 G CA 0.946 46.149 45.100 0.171 0.000 0.846 176 G HN 1.769 nan 8.290 nan 0.000 0.555 177 A N 1.652 124.621 122.820 0.248 0.000 2.566 177 A HA 0.610 4.930 4.320 0.000 0.000 0.290 177 A C 0.208 177.925 177.584 0.222 0.000 1.071 177 A CA -0.457 51.725 52.037 0.241 0.000 0.658 177 A CB 0.699 19.774 19.000 0.125 0.000 1.285 177 A HN 0.440 nan 8.150 nan 0.000 0.427 178 D N -0.835 119.661 120.400 0.159 0.000 2.271 178 D HA 0.257 4.897 4.640 0.000 0.000 0.206 178 D C -0.281 175.994 176.300 -0.042 0.000 0.967 178 D CA 1.254 55.332 54.000 0.130 0.000 0.867 178 D CB 0.490 41.381 40.800 0.152 0.000 0.960 178 D HN 0.227 nan 8.370 nan 0.000 0.509 179 L N 0.225 121.416 121.223 -0.054 0.000 2.505 179 L HA 0.347 4.687 4.340 0.000 0.000 0.259 179 L C -1.842 175.056 176.870 0.046 0.000 0.952 179 L CA -0.449 54.311 54.840 -0.132 0.000 0.840 179 L CB 2.163 44.026 42.059 -0.327 0.000 1.358 179 L HN -0.235 nan 8.230 nan 0.000 0.409 180 L N 6.509 127.813 121.223 0.134 0.000 2.384 180 L HA 0.466 4.806 4.340 0.000 0.000 0.261 180 L C -1.630 175.245 176.870 0.009 0.000 1.024 180 L CA -1.099 53.789 54.840 0.080 0.000 0.899 180 L CB 1.582 43.680 42.059 0.066 0.000 1.243 180 L HN 0.489 nan 8.230 nan 0.000 0.449 181 P HA -0.023 nan 4.420 nan 0.000 0.236 181 P C 0.972 178.162 177.300 -0.184 0.000 1.177 181 P CA 0.674 63.721 63.100 -0.088 0.000 0.773 181 P CB 0.575 32.306 31.700 0.051 0.000 0.878 182 L N -0.786 120.367 121.223 -0.116 0.000 2.607 182 L HA 0.159 4.499 4.340 0.000 0.000 0.228 182 L C 0.550 177.364 176.870 -0.093 0.000 1.123 182 L CA -0.037 54.748 54.840 -0.091 0.000 0.890 182 L CB -0.786 41.250 42.059 -0.038 0.000 1.103 182 L HN -0.190 nan 8.230 nan 0.000 0.468 183 T N 0.984 115.454 114.554 -0.140 0.000 2.905 183 T HA 0.211 4.561 4.350 0.000 0.000 0.299 183 T C 1.270 175.905 174.700 -0.109 0.000 1.024 183 T CA 1.267 63.295 62.100 -0.119 0.000 1.151 183 T CB 0.846 69.594 68.868 -0.200 0.000 0.987 183 T HN 0.635 nan 8.240 nan 0.000 0.535 184 G N 2.552 111.337 108.800 -0.025 0.000 2.234 184 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 184 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 184 G C 0.067 174.968 174.900 0.001 0.000 0.997 184 G CA -0.383 44.724 45.100 0.012 0.000 0.623 184 G HN 0.664 nan 8.290 nan 0.000 0.514 185 L N 2.387 123.601 121.223 -0.014 0.000 2.312 185 L HA 0.578 4.918 4.340 0.000 0.000 0.281 185 L C 1.395 178.272 176.870 0.011 0.000 1.070 185 L CA -0.210 54.622 54.840 -0.013 0.000 0.805 185 L CB 1.468 43.509 42.059 -0.030 0.000 1.174 185 L HN 0.383 nan 8.230 nan 0.000 0.434 186 T N -1.412 113.148 114.554 0.010 0.000 2.816 186 T HA 0.161 4.511 4.350 0.000 0.000 0.282 186 T C 0.904 175.619 174.700 0.026 0.000 0.993 186 T CA -0.722 61.399 62.100 0.035 0.000 0.994 186 T CB 1.521 70.405 68.868 0.027 0.000 1.025 186 T HN 0.604 nan 8.240 nan 0.000 0.529 187 K N 0.399 120.836 120.400 0.061 0.000 2.063 187 K HA -0.136 4.184 4.320 0.000 0.000 0.208 187 K C 2.501 179.065 176.600 -0.060 0.000 1.048 187 K CA 1.408 57.689 56.287 -0.010 0.000 0.928 187 K CB -0.216 32.250 32.500 -0.057 0.000 0.713 187 K HN 0.665 nan 8.250 nan 0.000 0.442 188 R N 0.445 120.924 120.500 -0.035 0.000 2.081 188 R HA -0.167 4.173 4.340 0.000 0.000 0.235 188 R C 2.142 178.392 176.300 -0.084 0.000 1.131 188 R CA 2.049 58.111 56.100 -0.064 0.000 0.960 188 R CB -0.157 30.122 30.300 -0.036 0.000 0.856 188 R HN 0.402 nan 8.270 nan 0.000 0.436 189 Q N -0.812 118.951 119.800 -0.061 0.000 2.224 189 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 189 Q C 2.024 177.973 176.000 -0.084 0.000 0.970 189 Q CA 1.148 56.909 55.803 -0.069 0.000 0.865 189 Q CB -0.054 28.655 28.738 -0.048 0.000 0.922 189 Q HN 0.560 nan 8.270 nan 0.000 0.445 190 G N 1.417 110.170 108.800 -0.077 0.000 2.418 190 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 190 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 190 G C 1.390 176.215 174.900 -0.126 0.000 1.158 190 G CA 0.352 45.406 45.100 -0.077 0.000 0.771 190 G HN 0.210 nan 8.290 nan 0.000 0.545 191 R N 0.573 120.965 120.500 -0.180 0.000 2.120 191 R HA 0.039 4.379 4.340 0.000 0.000 0.234 191 R C 2.940 178.976 176.300 -0.439 0.000 1.123 191 R CA 0.990 56.876 56.100 -0.357 0.000 0.975 191 R CB -0.336 29.743 30.300 -0.369 0.000 0.866 191 R HN 0.360 nan 8.270 nan 0.000 0.446 192 A N 1.505 124.166 122.820 -0.265 0.000 1.898 192 A HA -0.086 4.234 4.320 0.000 0.000 0.216 192 A C 2.193 179.680 177.584 -0.163 0.000 1.181 192 A CA 0.967 52.877 52.037 -0.211 0.000 0.620 192 A CB -0.403 18.517 19.000 -0.135 0.000 0.819 192 A HN 0.129 nan 8.150 nan 0.000 0.442 193 L N -0.708 120.443 121.223 -0.120 0.000 2.056 193 L HA -0.150 4.190 4.340 0.000 0.000 0.207 193 L C 2.594 179.435 176.870 -0.048 0.000 1.078 193 L CA 1.103 55.905 54.840 -0.064 0.000 0.749 193 L CB -0.800 41.236 42.059 -0.038 0.000 0.901 193 L HN 0.383 nan 8.230 nan 0.000 0.433 194 L N -0.377 120.790 121.223 -0.092 0.000 2.046 194 L HA -0.266 4.074 4.340 0.000 0.000 0.208 194 L C 2.757 179.579 176.870 -0.080 0.000 1.077 194 L CA 1.386 56.186 54.840 -0.067 0.000 0.747 194 L CB -0.448 41.575 42.059 -0.060 0.000 0.896 194 L HN 0.396 nan 8.230 nan 0.000 0.432 195 Q N 0.116 119.781 119.800 -0.225 0.000 2.079 195 Q HA -0.276 4.064 4.340 0.000 0.000 0.200 195 Q C 2.053 178.035 176.000 -0.030 0.000 0.974 195 Q CA 1.758 57.487 55.803 -0.122 0.000 0.840 195 Q CB 0.062 28.649 28.738 -0.252 0.000 0.898 195 Q HN 0.299 nan 8.270 nan 0.000 0.430 196 E N 0.407 120.580 120.200 -0.044 0.000 2.204 196 E HA -0.129 4.221 4.350 0.000 0.000 0.195 196 E C 1.459 178.085 176.600 0.044 0.000 0.990 196 E CA 0.920 57.317 56.400 -0.004 0.000 0.821 196 E CB -0.143 29.547 29.700 -0.017 0.000 0.750 196 E HN 0.475 nan 8.360 nan 0.000 0.477 197 L N -1.132 120.141 121.223 0.084 0.000 2.591 197 L HA 0.234 4.574 4.340 0.000 0.000 0.228 197 L C 1.371 178.390 176.870 0.248 0.000 1.133 197 L CA 0.348 55.302 54.840 0.190 0.000 0.880 197 L CB -0.096 42.166 42.059 0.339 0.000 1.033 197 L HN 0.401 nan 8.230 nan 0.000 0.450 198 G N 0.365 109.246 108.800 0.135 0.000 2.153 198 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 198 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 198 G C 0.490 175.429 174.900 0.064 0.000 0.994 198 G CA 0.141 45.312 45.100 0.117 0.000 0.698 198 G HN 0.512 nan 8.290 nan 0.000 0.521 199 A N -0.249 122.476 122.820 -0.158 0.000 2.448 199 A HA 0.447 4.767 4.320 0.000 0.000 0.239 199 A C 0.745 178.139 177.584 -0.317 0.000 1.080 199 A CA 0.543 52.160 52.037 -0.701 0.000 0.779 199 A CB 0.277 18.494 19.000 -1.305 0.000 1.026 199 A HN 0.519 nan 8.150 nan 0.000 0.499 200 D N 0.232 120.427 120.400 -0.341 0.000 2.455 200 D HA -0.048 4.592 4.640 0.000 0.000 0.241 200 D C 1.193 177.215 176.300 -0.464 0.000 1.138 200 D CA 0.342 54.187 54.000 -0.260 0.000 0.877 200 D CB 0.685 41.378 40.800 -0.178 0.000 1.187 200 D HN 0.724 nan 8.370 nan 0.000 0.451 201 E N 3.714 123.647 120.200 -0.445 0.000 2.086 201 E HA -0.271 4.079 4.350 0.000 0.000 0.200 201 E C 1.549 177.691 176.600 -0.763 0.000 1.012 201 E CA 1.158 57.130 56.400 -0.715 0.000 0.812 201 E CB 0.148 29.651 29.700 -0.329 0.000 0.743 201 E HN 0.470 nan 8.360 nan 0.000 0.453 202 R N -0.045 120.208 120.500 -0.413 0.000 2.303 202 R HA -0.098 4.242 4.340 0.000 0.000 0.225 202 R C 2.234 178.358 176.300 -0.293 0.000 1.114 202 R CA 0.622 56.548 56.100 -0.290 0.000 1.007 202 R CB -0.195 30.001 30.300 -0.173 0.000 0.861 202 R HN 0.343 nan 8.270 nan 0.000 0.471 203 L N 0.016 121.001 121.223 -0.397 0.000 2.554 203 L HA -0.054 4.286 4.340 0.000 0.000 0.226 203 L C 0.519 177.294 176.870 -0.158 0.000 1.137 203 L CA 0.510 55.195 54.840 -0.258 0.000 0.863 203 L CB 0.186 42.085 42.059 -0.267 0.000 0.985 203 L HN 0.297 nan 8.230 nan 0.000 0.451 204 Y N -2.303 117.920 120.300 -0.129 0.000 2.750 204 Y HA 0.684 5.234 4.550 0.000 0.000 0.247 204 Y C -0.607 175.227 175.900 -0.111 0.000 1.098 204 Y CA -1.226 56.798 58.100 -0.125 0.000 1.120 204 Y CB -0.558 37.822 38.460 -0.134 0.000 1.210 204 Y HN -0.207 nan 8.280 nan 0.000 0.601 228 T N 1.158 115.752 114.554 0.068 0.000 2.936 228 T HA 0.545 4.895 4.350 0.000 0.000 0.282 228 T C 1.090 175.889 174.700 0.166 0.000 1.003 228 T CA -0.259 61.959 62.100 0.198 0.000 1.005 228 T CB 1.525 70.469 68.868 0.127 0.000 1.097 228 T HN 0.409 nan 8.240 nan 0.000 0.532 229 Y N 0.428 120.755 120.300 0.045 0.000 2.224 229 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 229 Y C 2.499 178.368 175.900 -0.053 0.000 1.146 229 Y CA 1.873 59.907 58.100 -0.110 0.000 1.182 229 Y CB -0.201 38.084 38.460 -0.292 0.000 0.983 229 Y HN 0.700 nan 8.280 nan 0.000 0.524 230 D N -0.390 120.082 120.400 0.120 0.000 2.117 230 D HA -0.179 4.461 4.640 0.000 0.000 0.197 230 D C 1.943 178.262 176.300 0.032 0.000 0.987 230 D CA 1.383 55.419 54.000 0.060 0.000 0.829 230 D CB -0.212 40.613 40.800 0.041 0.000 0.961 230 D HN 0.522 nan 8.370 nan 0.000 0.460 231 Q N 0.051 119.861 119.800 0.017 0.000 2.016 231 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 231 Q C 2.304 178.288 176.000 -0.027 0.000 0.978 231 Q CA 0.597 56.393 55.803 -0.011 0.000 0.833 231 Q CB -0.150 28.564 28.738 -0.040 0.000 0.895 231 Q HN 0.145 nan 8.270 nan 0.000 0.427 232 L N 1.540 122.714 121.223 -0.083 0.000 2.046 232 L HA -0.190 4.150 4.340 0.000 0.000 0.208 232 L C 1.368 178.239 176.870 0.000 0.000 1.077 232 L CA 1.977 56.741 54.840 -0.126 0.000 0.747 232 L CB -0.499 41.414 42.059 -0.244 0.000 0.896 232 L HN 0.090 nan 8.230 nan 0.000 0.432 233 D N -0.441 119.970 120.400 0.019 0.000 2.178 233 D HA -0.152 4.488 4.640 0.000 0.000 0.202 233 D C 1.805 178.119 176.300 0.023 0.000 0.974 233 D CA 1.061 55.082 54.000 0.036 0.000 0.841 233 D CB -0.131 40.700 40.800 0.052 0.000 0.953 233 D HN 0.418 nan 8.370 nan 0.000 0.478 234 D N -0.539 119.877 120.400 0.027 0.000 2.097 234 D HA -0.169 4.471 4.640 0.000 0.000 0.195 234 D C 1.897 178.207 176.300 0.016 0.000 0.989 234 D CA 0.668 54.677 54.000 0.015 0.000 0.827 234 D CB -0.357 40.456 40.800 0.021 0.000 0.966 234 D HN 0.269 nan 8.370 nan 0.000 0.456 235 Y N 1.527 121.785 120.300 -0.069 0.000 2.128 235 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 235 Y C 2.285 178.137 175.900 -0.080 0.000 1.154 235 Y CA 1.367 59.420 58.100 -0.079 0.000 1.149 235 Y CB -0.400 37.998 38.460 -0.104 0.000 0.976 235 Y HN -0.096 nan 8.280 nan 0.000 0.505 236 L N -0.103 121.128 121.223 0.013 0.000 2.265 236 L HA -0.177 4.163 4.340 0.000 0.000 0.215 236 L C 1.532 178.334 176.870 -0.113 0.000 1.117 236 L CA 1.378 56.184 54.840 -0.057 0.000 0.782 236 L CB -0.407 41.665 42.059 0.021 0.000 0.914 236 L HN 0.266 nan 8.230 nan 0.000 0.441 237 E N -0.241 119.902 120.200 -0.095 0.000 2.437 237 E HA 0.093 4.443 4.350 0.000 0.000 0.189 237 E C 1.214 177.741 176.600 -0.122 0.000 1.054 237 E CA 0.359 56.706 56.400 -0.089 0.000 0.874 237 E CB 0.245 29.912 29.700 -0.055 0.000 1.011 237 E HN 0.455 nan 8.360 nan 0.000 0.474 238 G N 1.926 110.608 108.800 -0.197 0.000 2.153 238 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 238 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 238 G C 0.150 174.955 174.900 -0.158 0.000 0.994 238 G CA 0.408 45.381 45.100 -0.211 0.000 0.698 238 G HN 0.192 nan 8.290 nan 0.000 0.521 239 K N 0.069 120.393 120.400 -0.126 0.000 2.098 239 K HA 0.529 4.849 4.320 0.000 0.000 0.244 239 K C 0.309 176.875 176.600 -0.056 0.000 1.014 239 K CA -0.219 56.024 56.287 -0.072 0.000 0.917 239 K CB 0.640 33.115 32.500 -0.042 0.000 1.072 239 K HN 0.084 nan 8.250 nan 0.000 0.477 240 T N 1.437 115.975 114.554 -0.026 0.000 2.817 240 T HA 0.327 4.677 4.350 0.000 0.000 0.293 240 T C -0.158 174.557 174.700 0.024 0.000 0.964 240 T CA -0.765 61.334 62.100 -0.000 0.000 1.085 240 T CB 0.708 69.573 68.868 -0.005 0.000 0.921 240 T HN 0.424 nan 8.240 nan 0.000 0.502 241 V N 1.269 121.216 119.914 0.055 0.000 3.126 241 V HA 0.812 4.932 4.120 0.000 0.000 0.314 241 V C -2.560 173.554 176.094 0.034 0.000 1.138 241 V CA -2.742 59.587 62.300 0.048 0.000 1.034 241 V CB 1.212 33.079 31.823 0.072 0.000 1.075 241 V HN 0.651 nan 8.190 nan 0.000 0.442 242 P HA 0.153 nan 4.420 nan 0.000 0.267 242 P C 0.861 178.166 177.300 0.007 0.000 1.200 242 P CA 0.634 63.738 63.100 0.008 0.000 0.772 242 P CB 1.049 32.749 31.700 -0.000 0.000 0.855 243 A N 3.667 126.492 122.820 0.008 0.000 1.892 243 A HA -0.252 4.068 4.320 0.000 0.000 0.218 243 A C 1.889 179.469 177.584 -0.007 0.000 1.188 243 A CA 2.191 54.233 52.037 0.007 0.000 0.631 243 A CB -1.227 17.778 19.000 0.008 0.000 0.822 243 A HN 0.744 nan 8.150 nan 0.000 0.447 244 D N -0.111 120.283 120.400 -0.010 0.000 2.144 244 D HA -0.127 4.513 4.640 0.000 0.000 0.199 244 D C 1.880 178.159 176.300 -0.035 0.000 0.984 244 D CA 1.725 55.715 54.000 -0.017 0.000 0.834 244 D CB -0.780 40.013 40.800 -0.012 0.000 0.955 244 D HN 0.278 nan 8.370 nan 0.000 0.465 245 V N 1.806 121.693 119.914 -0.045 0.000 2.270 245 V HA -0.178 3.942 4.120 0.000 0.000 0.245 245 V C 3.023 179.026 176.094 -0.151 0.000 1.043 245 V CA 1.859 64.108 62.300 -0.085 0.000 1.014 245 V CB -0.920 30.860 31.823 -0.073 0.000 0.645 245 V HN 0.375 nan 8.190 nan 0.000 0.447 246 A N -0.331 122.412 122.820 -0.128 0.000 1.940 246 A HA -0.265 4.055 4.320 0.000 0.000 0.219 246 A C 2.132 179.598 177.584 -0.196 0.000 1.176 246 A CA 2.010 53.915 52.037 -0.220 0.000 0.631 246 A CB -0.479 18.524 19.000 0.005 0.000 0.814 246 A HN 0.666 nan 8.150 nan 0.000 0.446 247 E N -0.084 120.064 120.200 -0.086 0.000 2.077 247 E HA -0.192 4.158 4.350 0.000 0.000 0.193 247 E C 2.038 178.615 176.600 -0.039 0.000 0.989 247 E CA 1.385 57.759 56.400 -0.044 0.000 0.800 247 E CB -0.174 29.517 29.700 -0.016 0.000 0.746 247 E HN 0.628 nan 8.360 nan 0.000 0.452 248 K N 0.626 120.999 120.400 -0.044 0.000 2.057 248 K HA -0.114 4.206 4.320 0.000 0.000 0.207 248 K C 2.194 178.831 176.600 0.061 0.000 1.049 248 K CA 1.120 57.414 56.287 0.011 0.000 0.931 248 K CB -0.148 32.365 32.500 0.020 0.000 0.714 248 K HN 0.115 nan 8.250 nan 0.000 0.440 249 I N 1.494 122.021 120.570 -0.072 0.000 2.179 249 I HA -0.263 3.907 4.170 0.000 0.000 0.242 249 I C 2.173 178.284 176.117 -0.011 0.000 1.088 249 I CA 1.443 62.688 61.300 -0.093 0.000 1.357 249 I CB -0.311 37.333 38.000 -0.594 0.000 1.051 249 I HN 0.208 nan 8.210 nan 0.000 0.409 250 E N 0.848 120.990 120.200 -0.097 0.000 2.077 250 E HA -0.271 4.079 4.350 0.000 0.000 0.193 250 E C 2.130 178.816 176.600 0.143 0.000 0.989 250 E CA 1.076 57.507 56.400 0.051 0.000 0.800 250 E CB -0.139 29.581 29.700 0.033 0.000 0.746 250 E HN 0.393 nan 8.360 nan 0.000 0.452 251 K N 1.135 121.589 120.400 0.090 0.000 2.057 251 K HA -0.200 4.120 4.320 0.000 0.000 0.207 251 K C 2.306 178.980 176.600 0.124 0.000 1.049 251 K CA 1.089 57.431 56.287 0.092 0.000 0.931 251 K CB 0.066 32.599 32.500 0.055 0.000 0.714 251 K HN -0.150 nan 8.250 nan 0.000 0.440 252 R N 0.066 120.637 120.500 0.118 0.000 2.073 252 R HA -0.185 4.155 4.340 0.000 0.000 0.234 252 R C 2.115 178.561 176.300 0.243 0.000 1.134 252 R CA 1.847 57.986 56.100 0.065 0.000 0.952 252 R CB -1.130 29.072 30.300 -0.165 0.000 0.850 252 R HN 0.381 nan 8.270 nan 0.000 0.433 253 Y N 0.647 121.053 120.300 0.176 0.000 2.207 253 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 253 Y C 1.929 177.976 175.900 0.245 0.000 1.156 253 Y CA 2.392 60.654 58.100 0.269 0.000 1.182 253 Y CB -0.438 38.155 38.460 0.221 0.000 0.979 253 Y HN 0.123 nan 8.280 nan 0.000 0.521 254 T N -0.388 114.296 114.554 0.218 0.000 2.788 254 T HA -0.182 4.168 4.350 0.000 0.000 0.268 254 T C 2.059 176.715 174.700 -0.073 0.000 1.044 254 T CA 1.498 63.641 62.100 0.071 0.000 1.139 254 T CB -0.734 68.193 68.868 0.098 0.000 0.867 254 T HN 0.201 nan 8.240 nan 0.000 0.454 255 V N 2.208 122.116 119.914 -0.011 0.000 2.233 255 V HA -0.176 3.944 4.120 0.000 0.000 0.247 255 V C 1.910 177.686 176.094 -0.529 0.000 1.050 255 V CA 1.561 63.775 62.300 -0.143 0.000 1.010 255 V CB -1.147 30.743 31.823 0.111 0.000 0.637 255 V HN 0.655 nan 8.190 nan 0.000 0.444 265 S N 0.832 116.527 115.700 -0.008 0.000 2.382 265 S HA -0.170 4.300 4.470 0.000 0.000 0.228 265 S C 1.991 176.621 174.600 0.050 0.000 1.027 265 S CA 1.957 60.038 58.200 -0.199 0.000 0.991 265 S CB -0.792 62.073 63.200 -0.558 0.000 0.823 265 S HN 0.482 nan 8.310 nan 0.000 0.469 266 M N 0.195 119.884 119.600 0.148 0.000 2.144 266 M HA -0.090 4.390 4.480 0.000 0.000 0.260 266 M C 1.832 178.258 176.300 0.210 0.000 1.067 266 M CA 1.716 57.111 55.300 0.159 0.000 1.095 266 M CB -0.732 31.943 32.600 0.125 0.000 1.365 266 M HN 0.279 nan 8.290 nan 0.000 0.406 267 F N 0.762 120.751 119.950 0.065 0.000 2.069 267 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 267 F C 2.346 178.312 175.800 0.277 0.000 1.113 267 F CA 1.949 60.020 58.000 0.117 0.000 1.214 267 F CB -1.070 38.030 39.000 0.167 0.000 0.978 267 F HN 0.213 nan 8.300 nan 0.000 0.474 268 D N 0.115 120.841 120.400 0.544 0.000 2.123 268 D HA -0.184 4.456 4.640 0.000 0.000 0.196 268 D C 1.698 178.246 176.300 0.414 0.000 0.992 268 D CA 1.603 55.930 54.000 0.545 0.000 0.833 268 D CB -0.325 40.805 40.800 0.550 0.000 0.954 268 D HN 0.137 nan 8.370 nan 0.000 0.455 269 D N -0.491 120.094 120.400 0.308 0.000 2.218 269 D HA -0.159 4.481 4.640 0.000 0.000 0.204 269 D C 1.811 178.178 176.300 0.112 0.000 0.976 269 D CA 0.447 54.572 54.000 0.208 0.000 0.853 269 D CB -0.506 40.392 40.800 0.163 0.000 0.939 269 D HN 0.515 nan 8.370 nan 0.000 0.481 270 W N 0.555 121.775 121.300 -0.133 0.000 2.381 270 W HA -0.173 4.487 4.660 0.000 0.000 0.301 270 W C 1.432 177.718 176.519 -0.389 0.000 1.205 270 W CA 0.665 57.795 57.345 -0.359 0.000 1.285 270 W CB -0.792 28.284 29.460 -0.641 0.000 1.133 270 W HN 0.059 nan 8.180 nan 0.000 0.521 271 W N 1.141 122.539 121.300 0.163 0.000 2.436 271 W HA -0.061 4.599 4.660 -0.000 0.000 0.284 271 W C 2.522 179.034 176.519 -0.012 0.000 1.225 271 W CA 1.114 58.492 57.345 0.054 0.000 1.271 271 W CB -0.474 29.063 29.460 0.128 0.000 1.114 271 W HN -0.226 nan 8.180 nan 0.000 0.559 272 K N 0.011 120.532 120.400 0.200 0.000 2.025 272 K HA -0.184 4.136 4.320 0.000 0.000 0.207 272 K C 1.943 178.589 176.600 0.076 0.000 1.049 272 K CA 1.415 57.801 56.287 0.166 0.000 0.933 272 K CB -0.738 31.855 32.500 0.156 0.000 0.714 272 K HN 0.052 nan 8.250 nan 0.000 0.438 273 L N 1.126 122.302 121.223 -0.079 0.000 2.056 273 L HA -0.096 4.244 4.340 0.000 0.000 0.207 273 L C 2.184 178.903 176.870 -0.252 0.000 1.078 273 L CA 1.787 56.522 54.840 -0.177 0.000 0.749 273 L CB -0.689 41.186 42.059 -0.307 0.000 0.901 273 L HN 0.125 nan 8.230 nan 0.000 0.433 274 A N -0.391 122.180 122.820 -0.414 0.000 1.908 274 A HA -0.134 4.186 4.320 0.000 0.000 0.218 274 A C 2.453 179.972 177.584 -0.109 0.000 1.181 274 A CA 1.917 53.742 52.037 -0.353 0.000 0.627 274 A CB -1.183 17.584 19.000 -0.388 0.000 0.818 274 A HN 0.595 nan 8.150 nan 0.000 0.445 275 A N -0.231 122.594 122.820 0.008 0.000 1.898 275 A HA 0.186 4.506 4.320 0.000 0.000 0.216 275 A C 2.503 179.998 177.584 -0.149 0.000 1.181 275 A CA 2.011 54.068 52.037 0.033 0.000 0.620 275 A CB -0.984 18.146 19.000 0.217 0.000 0.819 275 A HN 1.052 nan 8.150 nan 0.000 0.442 276 A N -0.229 122.589 122.820 -0.002 0.000 1.902 276 A HA -0.028 4.292 4.320 0.000 0.000 0.217 276 A C 2.171 179.744 177.584 -0.019 0.000 1.181 276 A CA 1.483 53.547 52.037 0.044 0.000 0.623 276 A CB -0.573 18.539 19.000 0.187 0.000 0.818 276 A HN 0.472 nan 8.150 nan 0.000 0.443 277 L N -0.812 120.380 121.223 -0.051 0.000 2.056 277 L HA -0.187 4.153 4.340 0.000 0.000 0.207 277 L C 2.627 179.475 176.870 -0.035 0.000 1.078 277 L CA 1.569 56.388 54.840 -0.035 0.000 0.749 277 L CB -0.677 41.313 42.059 -0.115 0.000 0.901 277 L HN 0.479 nan 8.230 nan 0.000 0.433 278 E N -0.675 119.466 120.200 -0.097 0.000 2.031 278 E HA -0.231 4.119 4.350 0.000 0.000 0.193 278 E C 2.177 178.697 176.600 -0.134 0.000 0.994 278 E CA 1.185 57.506 56.400 -0.131 0.000 0.800 278 E CB -0.209 29.440 29.700 -0.085 0.000 0.752 278 E HN 0.538 nan 8.360 nan 0.000 0.447 279 H N -0.565 118.391 119.070 -0.189 0.000 2.387 279 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 279 H C 2.294 177.600 175.328 -0.036 0.000 1.099 279 H CA 1.806 57.755 56.048 -0.165 0.000 1.315 279 H CB -0.122 29.332 29.762 -0.514 0.000 1.380 279 H HN 0.280 nan 8.280 nan 0.000 0.513 280 H N -0.020 119.053 119.070 0.004 0.000 2.326 280 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 280 H C 2.442 177.754 175.328 -0.026 0.000 1.081 280 H CA 2.145 58.201 56.048 0.014 0.000 1.334 280 H CB -0.253 29.518 29.762 0.014 0.000 1.385 280 H HN 0.346 nan 8.280 nan 0.000 0.504 281 H N 0.139 119.035 119.070 -0.291 0.000 2.267 281 H HA -0.096 4.460 4.556 0.000 0.000 0.297 281 H C 0.747 175.845 175.328 -0.385 0.000 1.080 281 H CA 1.848 57.640 56.048 -0.426 0.000 1.278 281 H CB -0.311 29.131 29.762 -0.534 0.000 1.365 281 H HN 0.406 nan 8.280 nan 0.000 0.489 282 H N 0.000 118.993 119.070 -0.128 0.000 2.539 282 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 282 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 282 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 282 H HN 0.000 nan 8.280 nan 0.000 0.496