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 3kzf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SAGKTVVIAL GGNAMLQAKE KGDYDTQRKN VEIAASEIYK IHKAGYKVVL DATA SEQUENCE TSGNGPQVGA IKLQNQAAAG VSPEMPLHVC GAMSQGFIGY MMSQAMDNVF DATA SEQUENCE CANNEPANCV TCVTQTLVDP KDQAFTNPTK PVGRFYTEXX XXXXXXXXXX DATA SEQUENCE XILREDAGRG WRVVVPSPRP LEIVEYGVIK TLIDNNVLVI CTNGGGIPCK DATA SEQUENCE RENKVISGVD AVIDKDLATS LLAKTLNSDY LMILTDVLNA CXXXXXXXER DATA SEQUENCE KLEEIKLSEI LALEKDGHFX XGSMGPKVRA AIEFTQATGK MSIITSLSTA DATA SEQUENCE VDALNGKCGT RIIKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 A N 1.860 124.663 122.820 -0.029 0.000 2.167 3 A HA 0.530 4.850 4.320 -0.001 0.000 0.214 3 A C 1.265 178.820 177.584 -0.048 0.000 1.151 3 A CA 0.951 52.966 52.037 -0.036 0.000 0.735 3 A CB -1.181 17.789 19.000 -0.049 0.000 0.802 3 A HN 0.891 nan 8.150 nan 0.000 0.467 4 G N 0.277 109.044 108.800 -0.056 0.000 2.491 4 G HA2 0.340 4.300 3.960 -0.001 0.000 0.238 4 G HA3 0.340 4.300 3.960 -0.001 0.000 0.238 4 G C -0.144 174.756 174.900 0.000 0.000 1.277 4 G CA -0.447 44.605 45.100 -0.081 0.000 0.851 4 G HN 0.467 nan 8.290 nan 0.000 0.573 5 K N 0.716 121.129 120.400 0.021 0.000 2.249 5 K HA 0.257 4.577 4.320 -0.001 0.000 0.280 5 K C 0.754 177.513 176.600 0.264 0.000 1.033 5 K CA -0.187 56.193 56.287 0.156 0.000 0.946 5 K CB 0.958 33.615 32.500 0.261 0.000 1.005 5 K HN 0.612 nan 8.250 nan 0.000 0.469 6 T N -0.600 114.074 114.554 0.201 0.000 2.832 6 T HA 0.287 4.637 4.350 -0.001 0.000 0.296 6 T C -0.141 174.702 174.700 0.239 0.000 0.968 6 T CA -0.867 61.351 62.100 0.196 0.000 1.107 6 T CB 0.889 69.835 68.868 0.130 0.000 0.916 6 T HN 0.345 nan 8.240 nan 0.000 0.517 7 V N 3.907 123.946 119.914 0.207 0.000 2.555 7 V HA 0.772 4.891 4.120 -0.001 0.000 0.302 7 V C -0.901 175.222 176.094 0.049 0.000 1.038 7 V CA -0.764 61.628 62.300 0.154 0.000 0.887 7 V CB 1.857 33.705 31.823 0.042 0.000 0.991 7 V HN 0.859 nan 8.190 nan 0.000 0.434 8 V N 7.792 127.692 119.914 -0.022 0.000 2.326 8 V HA 0.497 4.616 4.120 -0.001 0.000 0.281 8 V C -0.046 175.990 176.094 -0.097 0.000 1.015 8 V CA -0.285 61.974 62.300 -0.067 0.000 0.823 8 V CB 0.938 32.692 31.823 -0.115 0.000 1.009 8 V HN 0.789 nan 8.190 nan 0.000 0.436 9 I N 3.680 124.212 120.570 -0.064 0.000 2.354 9 I HA 0.718 4.887 4.170 -0.001 0.000 0.292 9 I C 0.477 176.558 176.117 -0.060 0.000 0.989 9 I CA -0.606 60.653 61.300 -0.070 0.000 1.188 9 I CB 1.735 39.701 38.000 -0.058 0.000 1.342 9 I HN 0.575 nan 8.210 nan 0.000 0.457 10 A N 7.903 130.683 122.820 -0.067 0.000 2.322 10 A HA 0.521 4.840 4.320 -0.001 0.000 0.327 10 A C -0.069 177.486 177.584 -0.049 0.000 1.394 10 A CA -0.525 51.478 52.037 -0.056 0.000 0.921 10 A CB 0.264 19.227 19.000 -0.061 0.000 1.153 10 A HN 0.656 nan 8.150 nan 0.000 0.523 11 L N 2.299 123.496 121.223 -0.043 0.000 2.483 11 L HA 0.209 4.549 4.340 -0.001 0.000 0.276 11 L C 1.159 178.007 176.870 -0.037 0.000 1.213 11 L CA 0.659 55.474 54.840 -0.041 0.000 0.843 11 L CB 0.674 42.707 42.059 -0.043 0.000 1.107 11 L HN 0.783 nan 8.230 nan 0.000 0.487 12 G N 0.770 109.550 108.800 -0.033 0.000 2.552 12 G HA2 0.433 4.392 3.960 -0.001 0.000 0.324 12 G HA3 0.433 4.392 3.960 -0.001 0.000 0.324 12 G C 0.554 175.441 174.900 -0.022 0.000 1.217 12 G CA -0.265 44.820 45.100 -0.025 0.000 0.989 12 G HN 0.782 nan 8.290 nan 0.000 0.490 13 G N -0.962 107.832 108.800 -0.010 0.000 3.352 13 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.236 13 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.236 13 G C 0.680 175.583 174.900 0.006 0.000 1.324 13 G CA 0.022 45.121 45.100 -0.001 0.000 1.404 13 G HN 0.582 nan 8.290 nan 0.000 0.542 14 N N -0.252 118.443 118.700 -0.008 0.000 2.510 14 N HA 0.036 4.775 4.740 -0.001 0.000 0.186 14 N C 2.471 177.968 175.510 -0.023 0.000 1.051 14 N CA 0.527 53.571 53.050 -0.011 0.000 0.877 14 N CB 0.237 38.716 38.487 -0.014 0.000 1.183 14 N HN 0.225 nan 8.380 nan 0.000 0.443 15 A N 0.852 123.653 122.820 -0.032 0.000 2.032 15 A HA -0.156 4.164 4.320 -0.001 0.000 0.221 15 A C 1.690 179.239 177.584 -0.059 0.000 1.165 15 A CA 1.646 53.656 52.037 -0.046 0.000 0.645 15 A CB -0.158 18.811 19.000 -0.051 0.000 0.807 15 A HN 0.402 nan 8.150 nan 0.000 0.453 16 M N -4.100 115.469 119.600 -0.052 0.000 2.146 16 M HA 0.339 4.819 4.480 -0.001 0.000 0.194 16 M C -0.427 175.853 176.300 -0.034 0.000 1.652 16 M CA 0.109 55.370 55.300 -0.065 0.000 0.986 16 M CB 0.704 33.245 32.600 -0.099 0.000 1.496 16 M HN 0.132 nan 8.290 nan 0.000 0.576 17 L N 3.104 124.323 121.223 -0.006 0.000 2.488 17 L HA 0.394 4.733 4.340 -0.001 0.000 0.250 17 L C -0.808 176.091 176.870 0.049 0.000 1.280 17 L CA -0.352 54.502 54.840 0.025 0.000 0.929 17 L CB 0.671 42.755 42.059 0.041 0.000 1.200 17 L HN 0.269 nan 8.230 nan 0.000 0.495 18 Q N 2.661 122.482 119.800 0.035 0.000 2.295 18 Q HA 0.708 5.047 4.340 -0.001 0.000 0.259 18 Q C 0.369 176.398 176.000 0.049 0.000 0.976 18 Q CA -0.202 55.624 55.803 0.039 0.000 0.923 18 Q CB 1.023 29.767 28.738 0.010 0.000 1.185 18 Q HN 0.677 nan 8.270 nan 0.000 0.410 19 A N 3.943 126.803 122.820 0.067 0.000 2.600 19 A HA -0.071 4.248 4.320 -0.001 0.000 0.244 19 A C 0.444 178.016 177.584 -0.021 0.000 1.016 19 A CA 0.460 52.511 52.037 0.023 0.000 0.778 19 A CB -0.118 18.746 19.000 -0.227 0.000 0.920 19 A HN 0.918 nan 8.150 nan 0.000 0.513 20 K N -0.047 120.361 120.400 0.013 0.000 3.470 20 K HA -0.110 4.209 4.320 -0.001 0.000 0.305 20 K C -0.367 176.247 176.600 0.024 0.000 1.363 20 K CA 1.483 57.777 56.287 0.011 0.000 0.927 20 K CB -1.293 31.196 32.500 -0.018 0.000 1.355 20 K HN 0.950 nan 8.250 nan 0.000 0.466 21 E N 0.992 121.216 120.200 0.039 0.000 2.158 21 E HA 0.189 4.539 4.350 -0.001 0.000 0.271 21 E C 0.693 177.325 176.600 0.052 0.000 0.911 21 E CA -0.459 55.963 56.400 0.036 0.000 0.767 21 E CB 1.249 30.964 29.700 0.025 0.000 1.120 21 E HN 0.032 nan 8.360 nan 0.000 0.405 22 K N 1.577 122.005 120.400 0.047 0.000 2.037 22 K HA -0.315 4.005 4.320 -0.001 0.000 0.229 22 K C 1.224 177.865 176.600 0.068 0.000 1.040 22 K CA 2.010 58.331 56.287 0.056 0.000 0.981 22 K CB -0.202 32.327 32.500 0.049 0.000 0.749 22 K HN 0.849 nan 8.250 nan 0.000 0.451 23 G N 0.282 109.123 108.800 0.069 0.000 2.296 23 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.188 23 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.188 23 G C -0.272 174.691 174.900 0.105 0.000 1.000 23 G CA 0.022 45.173 45.100 0.085 0.000 0.672 23 G HN 0.336 nan 8.290 nan 0.000 0.483 24 D N -0.678 119.777 120.400 0.092 0.000 2.622 24 D HA -0.029 4.611 4.640 -0.001 0.000 0.227 24 D C 1.248 177.642 176.300 0.157 0.000 1.159 24 D CA 0.353 54.420 54.000 0.111 0.000 0.865 24 D CB 0.242 41.086 40.800 0.074 0.000 1.207 24 D HN 0.285 nan 8.370 nan 0.000 0.492 25 Y N 2.509 122.868 120.300 0.098 0.000 2.163 25 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 25 Y C 1.737 177.701 175.900 0.107 0.000 1.136 25 Y CA 1.696 59.885 58.100 0.148 0.000 1.147 25 Y CB 0.064 38.605 38.460 0.135 0.000 0.987 25 Y HN 0.358 nan 8.280 nan 0.000 0.509 26 D N -0.270 120.091 120.400 -0.066 0.000 2.123 26 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 26 D C 2.090 178.286 176.300 -0.174 0.000 0.992 26 D CA 2.229 56.127 54.000 -0.170 0.000 0.833 26 D CB -0.453 40.350 40.800 0.006 0.000 0.954 26 D HN 0.482 nan 8.370 nan 0.000 0.455 27 T N 0.731 115.236 114.554 -0.083 0.000 2.720 27 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 27 T C 1.959 176.598 174.700 -0.102 0.000 1.037 27 T CA 1.128 63.191 62.100 -0.062 0.000 1.144 27 T CB -0.197 68.666 68.868 -0.008 0.000 0.864 27 T HN 0.274 nan 8.240 nan 0.000 0.444 28 Q N 0.098 119.819 119.800 -0.132 0.000 2.163 28 Q HA 0.087 4.427 4.340 -0.001 0.000 0.198 28 Q C 2.588 178.451 176.000 -0.228 0.000 0.954 28 Q CA 0.424 56.147 55.803 -0.134 0.000 0.851 28 Q CB -0.101 28.609 28.738 -0.047 0.000 0.928 28 Q HN 0.444 nan 8.270 nan 0.000 0.459 29 R N 1.495 121.752 120.500 -0.404 0.000 2.096 29 R HA -0.208 4.132 4.340 -0.001 0.000 0.240 29 R C 1.909 178.073 176.300 -0.227 0.000 1.139 29 R CA 1.781 57.644 56.100 -0.396 0.000 0.952 29 R CB 0.086 30.038 30.300 -0.580 0.000 0.854 29 R HN 0.058 nan 8.270 nan 0.000 0.436 30 K N 0.136 120.423 120.400 -0.188 0.000 1.971 30 K HA -0.176 4.143 4.320 -0.001 0.000 0.221 30 K C 1.973 178.516 176.600 -0.096 0.000 1.050 30 K CA 2.376 58.592 56.287 -0.119 0.000 0.967 30 K CB -0.421 32.025 32.500 -0.090 0.000 0.733 30 K HN 0.275 nan 8.250 nan 0.000 0.445 31 N N 0.195 118.843 118.700 -0.087 0.000 2.089 31 N HA -0.237 4.502 4.740 -0.001 0.000 0.198 31 N C 1.729 177.193 175.510 -0.077 0.000 1.017 31 N CA 1.711 54.719 53.050 -0.070 0.000 0.880 31 N CB -0.283 38.166 38.487 -0.064 0.000 1.042 31 N HN -0.048 nan 8.380 nan 0.000 0.446 32 V N 1.763 121.614 119.914 -0.105 0.000 2.282 32 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 32 V C 2.010 178.051 176.094 -0.088 0.000 1.057 32 V CA 1.819 64.053 62.300 -0.109 0.000 1.032 32 V CB -0.573 31.160 31.823 -0.151 0.000 0.645 32 V HN 0.433 nan 8.190 nan 0.000 0.447 33 E N -0.280 119.866 120.200 -0.090 0.000 2.160 33 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 33 E C 2.147 178.722 176.600 -0.041 0.000 0.991 33 E CA 1.472 57.832 56.400 -0.068 0.000 0.810 33 E CB -0.382 29.276 29.700 -0.070 0.000 0.742 33 E HN 0.513 nan 8.360 nan 0.000 0.466 34 I N 2.019 122.565 120.570 -0.041 0.000 2.127 34 I HA -0.280 3.890 4.170 -0.001 0.000 0.241 34 I C 2.584 178.691 176.117 -0.016 0.000 1.075 34 I CA 1.567 62.852 61.300 -0.025 0.000 1.334 34 I CB -0.598 37.386 38.000 -0.028 0.000 1.040 34 I HN 0.055 nan 8.210 nan 0.000 0.405 35 A N 0.339 123.143 122.820 -0.027 0.000 1.851 35 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 35 A C 2.555 180.141 177.584 0.002 0.000 1.195 35 A CA 2.292 54.317 52.037 -0.020 0.000 0.622 35 A CB -1.401 17.577 19.000 -0.036 0.000 0.831 35 A HN 0.431 nan 8.150 nan 0.000 0.444 36 A N -0.842 121.974 122.820 -0.007 0.000 1.954 36 A HA -0.283 4.036 4.320 -0.001 0.000 0.222 36 A C 2.495 180.128 177.584 0.083 0.000 1.199 36 A CA 2.765 54.815 52.037 0.021 0.000 0.657 36 A CB -1.182 17.807 19.000 -0.017 0.000 0.823 36 A HN 0.588 nan 8.150 nan 0.000 0.463 37 S N -1.163 114.572 115.700 0.059 0.000 2.355 37 S HA -0.128 4.341 4.470 -0.001 0.000 0.222 37 S C 1.968 176.642 174.600 0.123 0.000 1.031 37 S CA 1.430 59.685 58.200 0.091 0.000 0.993 37 S CB -0.331 62.896 63.200 0.046 0.000 0.859 37 S HN 0.615 nan 8.310 nan 0.000 0.453 38 E N 1.353 121.594 120.200 0.069 0.000 2.106 38 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 38 E C 2.088 178.721 176.600 0.056 0.000 0.984 38 E CA 0.625 57.053 56.400 0.046 0.000 0.806 38 E CB -0.458 29.247 29.700 0.009 0.000 0.750 38 E HN 0.474 nan 8.360 nan 0.000 0.458 39 I N 0.548 121.164 120.570 0.077 0.000 2.361 39 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 39 I C 2.328 178.553 176.117 0.180 0.000 1.133 39 I CA 0.945 62.301 61.300 0.093 0.000 1.413 39 I CB -1.234 36.817 38.000 0.085 0.000 1.073 39 I HN 0.073 nan 8.210 nan 0.000 0.424 40 Y N 2.820 123.187 120.300 0.112 0.000 2.181 40 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 40 Y C 2.424 178.389 175.900 0.109 0.000 1.146 40 Y CA 1.569 59.765 58.100 0.159 0.000 1.164 40 Y CB -0.125 38.422 38.460 0.145 0.000 0.982 40 Y HN 0.033 nan 8.280 nan 0.000 0.515 41 K N 0.487 120.882 120.400 -0.009 0.000 2.059 41 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 41 K C 2.167 178.682 176.600 -0.142 0.000 1.050 41 K CA 2.099 58.316 56.287 -0.117 0.000 0.927 41 K CB -1.129 31.351 32.500 -0.035 0.000 0.714 41 K HN 0.442 nan 8.250 nan 0.000 0.447 42 I N 0.796 121.322 120.570 -0.073 0.000 2.163 42 I HA -0.302 3.868 4.170 -0.001 0.000 0.243 42 I C 2.808 178.941 176.117 0.027 0.000 1.085 42 I CA 1.473 62.737 61.300 -0.059 0.000 1.347 42 I CB -0.458 37.479 38.000 -0.105 0.000 1.044 42 I HN 0.330 nan 8.210 nan 0.000 0.408 43 H N 1.709 120.738 119.070 -0.069 0.000 2.387 43 H HA -0.219 4.337 4.556 -0.001 0.000 0.299 43 H C 2.221 177.392 175.328 -0.262 0.000 1.099 43 H CA 1.917 57.911 56.048 -0.090 0.000 1.315 43 H CB 0.094 29.855 29.762 -0.002 0.000 1.380 43 H HN 0.281 nan 8.280 nan 0.000 0.513 44 K N 0.310 120.381 120.400 -0.548 0.000 2.026 44 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 44 K C 2.350 178.772 176.600 -0.298 0.000 1.048 44 K CA 1.133 57.100 56.287 -0.532 0.000 0.929 44 K CB -0.190 31.971 32.500 -0.564 0.000 0.713 44 K HN 0.278 nan 8.250 nan 0.000 0.439 45 A N -0.045 122.686 122.820 -0.149 0.000 2.076 45 A HA -0.050 4.270 4.320 -0.001 0.000 0.220 45 A C 1.496 179.036 177.584 -0.074 0.000 1.160 45 A CA 1.830 53.868 52.037 0.002 0.000 0.653 45 A CB -0.598 18.540 19.000 0.230 0.000 0.801 45 A HN 0.655 nan 8.150 nan 0.000 0.455 46 G N -3.836 104.884 108.800 -0.133 0.000 2.168 46 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.197 46 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.197 46 G C -0.000 174.751 174.900 -0.248 0.000 0.997 46 G CA 0.016 44.962 45.100 -0.256 0.000 0.658 46 G HN 0.401 nan 8.290 nan 0.000 0.513 47 Y N 0.994 121.233 120.300 -0.102 0.000 2.289 47 Y HA 0.588 5.137 4.550 -0.001 0.000 0.332 47 Y C 1.331 177.238 175.900 0.012 0.000 1.324 47 Y CA -0.143 57.943 58.100 -0.024 0.000 1.478 47 Y CB 0.582 39.034 38.460 -0.013 0.000 1.378 47 Y HN -0.001 nan 8.280 nan 0.000 0.558 48 K N 0.515 121.063 120.400 0.245 0.000 2.098 48 K HA 0.650 4.970 4.320 -0.001 0.000 0.258 48 K C -1.385 175.326 176.600 0.184 0.000 0.973 48 K CA -0.820 55.585 56.287 0.196 0.000 0.898 48 K CB 1.698 34.287 32.500 0.149 0.000 1.057 48 K HN 0.262 nan 8.250 nan 0.000 0.447 49 V N 1.982 121.995 119.914 0.165 0.000 2.638 49 V HA 0.272 4.391 4.120 -0.001 0.000 0.306 49 V C -0.886 175.260 176.094 0.086 0.000 1.052 49 V CA -0.904 61.469 62.300 0.122 0.000 0.885 49 V CB 2.026 33.936 31.823 0.145 0.000 0.999 49 V HN 0.463 nan 8.190 nan 0.000 0.424 50 V N 6.337 126.283 119.914 0.053 0.000 2.380 50 V HA 0.423 4.542 4.120 -0.001 0.000 0.286 50 V C -0.317 175.784 176.094 0.012 0.000 1.015 50 V CA -0.349 61.972 62.300 0.035 0.000 0.834 50 V CB 1.642 33.484 31.823 0.032 0.000 1.009 50 V HN 0.658 nan 8.190 nan 0.000 0.428 51 L N 5.697 126.924 121.223 0.008 0.000 2.261 51 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 51 L C 0.798 177.659 176.870 -0.014 0.000 1.059 51 L CA 0.141 54.976 54.840 -0.008 0.000 0.816 51 L CB 1.518 43.570 42.059 -0.012 0.000 1.191 51 L HN 0.812 nan 8.230 nan 0.000 0.431 52 T N 0.114 114.655 114.554 -0.022 0.000 2.949 52 T HA 0.814 5.164 4.350 -0.001 0.000 0.287 52 T C -0.084 174.598 174.700 -0.030 0.000 1.034 52 T CA -0.548 61.539 62.100 -0.022 0.000 1.018 52 T CB 2.084 70.939 68.868 -0.021 0.000 1.135 52 T HN 0.567 nan 8.240 nan 0.000 0.532 53 S N -0.535 115.148 115.700 -0.029 0.000 2.656 53 S HA 0.805 5.274 4.470 -0.001 0.000 0.273 53 S C 0.296 174.879 174.600 -0.027 0.000 1.168 53 S CA -0.579 57.600 58.200 -0.034 0.000 0.817 53 S CB 1.032 64.205 63.200 -0.045 0.000 1.146 53 S HN 1.275 nan 8.310 nan 0.000 0.475 54 G N 0.046 108.829 108.800 -0.028 0.000 2.508 54 G HA2 0.459 4.418 3.960 -0.001 0.000 0.278 54 G HA3 0.459 4.418 3.960 -0.001 0.000 0.278 54 G C 0.060 174.949 174.900 -0.019 0.000 1.389 54 G CA -0.350 44.738 45.100 -0.021 0.000 1.050 54 G HN 0.726 nan 8.290 nan 0.000 0.522 55 N N -2.899 115.793 118.700 -0.013 0.000 1.893 55 N HA 0.063 4.803 4.740 -0.001 0.000 0.232 55 N C 1.864 177.373 175.510 -0.003 0.000 1.392 55 N CA 0.954 54.002 53.050 -0.002 0.000 0.801 55 N CB -0.049 38.441 38.487 0.006 0.000 1.084 55 N HN 0.533 nan 8.380 nan 0.000 0.479 56 G N 2.222 111.012 108.800 -0.016 0.000 2.802 56 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.222 56 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.222 56 G C -0.849 174.022 174.900 -0.048 0.000 1.248 56 G CA 1.556 46.633 45.100 -0.037 0.000 0.787 56 G HN 0.303 nan 8.290 nan 0.000 0.643 57 P HA -0.135 nan 4.420 nan 0.000 0.214 57 P C 2.015 179.324 177.300 0.017 0.000 1.169 57 P CA 1.973 65.059 63.100 -0.023 0.000 0.908 57 P CB -0.133 31.576 31.700 0.015 0.000 0.791 58 Q N -0.910 118.922 119.800 0.053 0.000 2.046 58 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 58 Q C 2.237 178.294 176.000 0.096 0.000 0.975 58 Q CA 1.084 56.961 55.803 0.124 0.000 0.836 58 Q CB -1.594 27.248 28.738 0.172 0.000 0.896 58 Q HN 0.061 nan 8.270 nan 0.000 0.428 59 V N 0.313 120.263 119.914 0.059 0.000 2.913 59 V HA -0.091 4.028 4.120 -0.001 0.000 0.260 59 V C 1.716 177.822 176.094 0.021 0.000 1.098 59 V CA 1.817 64.144 62.300 0.044 0.000 1.121 59 V CB -0.624 31.221 31.823 0.036 0.000 0.714 59 V HN 0.499 nan 8.190 nan 0.000 0.487 60 G N -0.649 108.151 108.800 0.001 0.000 2.404 60 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 60 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 60 G C 1.748 176.642 174.900 -0.010 0.000 1.174 60 G CA 0.914 45.998 45.100 -0.026 0.000 0.780 60 G HN 0.648 nan 8.290 nan 0.000 0.537 61 A N 1.348 124.170 122.820 0.004 0.000 1.835 61 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 61 A C 2.357 179.951 177.584 0.017 0.000 1.199 61 A CA 1.543 53.591 52.037 0.017 0.000 0.615 61 A CB -0.495 18.528 19.000 0.038 0.000 0.838 61 A HN 0.276 nan 8.150 nan 0.000 0.444 62 I N -0.225 120.357 120.570 0.020 0.000 2.094 62 I HA -0.348 3.821 4.170 -0.001 0.000 0.236 62 I C 2.496 178.617 176.117 0.007 0.000 1.016 62 I CA 2.497 63.801 61.300 0.008 0.000 1.294 62 I CB -1.209 36.802 38.000 0.018 0.000 1.006 62 I HN 0.337 nan 8.210 nan 0.000 0.397 63 K N 1.338 121.745 120.400 0.013 0.000 2.089 63 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 63 K C 2.155 178.767 176.600 0.019 0.000 1.048 63 K CA 1.425 57.721 56.287 0.015 0.000 0.926 63 K CB -0.849 31.663 32.500 0.021 0.000 0.714 63 K HN 0.323 nan 8.250 nan 0.000 0.448 64 L N 0.467 121.704 121.223 0.022 0.000 2.081 64 L HA -0.326 4.013 4.340 -0.001 0.000 0.212 64 L C 2.210 179.097 176.870 0.028 0.000 1.080 64 L CA 1.910 56.771 54.840 0.036 0.000 0.754 64 L CB -0.287 41.799 42.059 0.044 0.000 0.893 64 L HN 0.478 nan 8.230 nan 0.000 0.433 65 Q N -0.894 118.915 119.800 0.015 0.000 2.062 65 Q HA -0.186 4.154 4.340 -0.001 0.000 0.196 65 Q C 1.868 177.869 176.000 0.002 0.000 0.967 65 Q CA 1.596 57.402 55.803 0.005 0.000 0.832 65 Q CB -0.136 28.597 28.738 -0.008 0.000 0.899 65 Q HN 0.513 nan 8.270 nan 0.000 0.442 66 N N 1.274 119.974 118.700 0.001 0.000 2.149 66 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 66 N C 0.346 175.858 175.510 0.003 0.000 1.019 66 N CA 0.826 53.875 53.050 -0.003 0.000 0.857 66 N CB -0.011 38.473 38.487 -0.005 0.000 0.997 66 N HN 0.213 nan 8.380 nan 0.000 0.426 67 Q N -0.043 119.764 119.800 0.011 0.000 1.864 67 Q HA 0.075 4.414 4.340 -0.001 0.000 0.119 67 Q C -0.341 175.665 176.000 0.010 0.000 0.689 67 Q CA 0.069 55.880 55.803 0.014 0.000 1.071 67 Q CB -0.219 28.533 28.738 0.023 0.000 1.364 67 Q HN 0.288 nan 8.270 nan 0.000 0.335 68 A N 0.033 122.855 122.820 0.004 0.000 2.855 68 A HA 0.540 4.860 4.320 -0.001 0.000 0.301 68 A C 1.481 179.064 177.584 -0.002 0.000 1.076 68 A CA 0.077 52.114 52.037 -0.000 0.000 1.004 68 A CB 0.174 19.172 19.000 -0.004 0.000 1.152 68 A HN 0.453 nan 8.150 nan 0.000 0.531 69 A N -0.364 122.456 122.820 0.001 0.000 2.104 69 A HA 0.019 4.338 4.320 -0.001 0.000 0.223 69 A C 1.953 179.536 177.584 -0.001 0.000 1.164 69 A CA 2.383 54.420 52.037 0.001 0.000 0.659 69 A CB -0.147 18.856 19.000 0.004 0.000 0.808 69 A HN 1.419 nan 8.150 nan 0.000 0.465 70 A N -2.401 120.418 122.820 -0.002 0.000 2.287 70 A HA 0.519 4.838 4.320 -0.001 0.000 0.214 70 A C 1.220 178.801 177.584 -0.005 0.000 1.228 70 A CA 0.847 52.882 52.037 -0.003 0.000 0.939 70 A CB 0.311 19.310 19.000 -0.003 0.000 0.992 70 A HN 1.125 nan 8.150 nan 0.000 0.502 71 G N 0.747 109.543 108.800 -0.006 0.000 4.142 71 G HA2 0.476 4.435 3.960 -0.001 0.000 0.310 71 G HA3 0.476 4.435 3.960 -0.001 0.000 0.310 71 G C -0.502 174.392 174.900 -0.010 0.000 1.384 71 G CA 0.367 45.463 45.100 -0.007 0.000 0.838 71 G HN 0.960 nan 8.290 nan 0.000 0.512 72 V N -1.717 118.190 119.914 -0.011 0.000 2.320 72 V HA 0.796 4.915 4.120 -0.001 0.000 0.257 72 V C -0.347 175.741 176.094 -0.011 0.000 0.996 72 V CA -0.742 61.552 62.300 -0.010 0.000 0.928 72 V CB 0.462 32.279 31.823 -0.010 0.000 1.169 72 V HN 0.249 nan 8.190 nan 0.000 0.475 73 S N 3.681 119.374 115.700 -0.011 0.000 2.540 73 S HA 0.832 5.302 4.470 -0.001 0.000 0.275 73 S C -2.915 171.678 174.600 -0.011 0.000 1.123 73 S CA -0.921 57.270 58.200 -0.013 0.000 0.907 73 S CB 2.617 65.807 63.200 -0.018 0.000 1.081 73 S HN 0.624 nan 8.310 nan 0.000 0.476 74 P HA 0.306 nan 4.420 nan 0.000 0.278 74 P C -1.016 176.278 177.300 -0.011 0.000 1.238 74 P CA -0.441 62.653 63.100 -0.009 0.000 0.794 74 P CB 0.435 32.130 31.700 -0.010 0.000 0.955 75 E N 2.488 122.685 120.200 -0.006 0.000 2.259 75 E HA 0.238 4.587 4.350 -0.001 0.000 0.281 75 E C -0.461 176.133 176.600 -0.010 0.000 1.027 75 E CA -0.516 55.881 56.400 -0.005 0.000 0.838 75 E CB 0.393 30.094 29.700 0.003 0.000 1.066 75 E HN 0.266 nan 8.360 nan 0.000 0.401 76 M N 5.161 124.749 119.600 -0.020 0.000 2.342 76 M HA 0.363 4.842 4.480 -0.001 0.000 0.332 76 M C -2.098 174.183 176.300 -0.032 0.000 1.166 76 M CA -2.422 52.854 55.300 -0.041 0.000 1.086 76 M CB 0.663 33.224 32.600 -0.065 0.000 1.541 76 M HN 0.435 nan 8.290 nan 0.000 0.462 77 P HA 0.115 nan 4.420 nan 0.000 0.275 77 P C 0.750 178.054 177.300 0.006 0.000 1.266 77 P CA -0.497 62.617 63.100 0.023 0.000 0.793 77 P CB 0.677 32.453 31.700 0.127 0.000 1.074 78 L N 0.932 122.216 121.223 0.100 0.000 2.093 78 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 78 L C 2.699 179.631 176.870 0.105 0.000 1.085 78 L CA 2.067 56.961 54.840 0.091 0.000 0.755 78 L CB -1.679 40.446 42.059 0.110 0.000 0.904 78 L HN 0.542 nan 8.230 nan 0.000 0.435 79 H N -3.380 115.717 119.070 0.045 0.000 2.321 79 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 79 H C 1.968 177.317 175.328 0.035 0.000 1.087 79 H CA 1.436 57.510 56.048 0.043 0.000 1.319 79 H CB -1.133 28.656 29.762 0.045 0.000 1.379 79 H HN 0.116 nan 8.280 nan 0.000 0.501 80 V N 1.089 120.660 119.914 -0.572 0.000 2.250 80 V HA -0.390 3.729 4.120 -0.001 0.000 0.250 80 V C 2.882 178.906 176.094 -0.118 0.000 1.060 80 V CA 1.913 64.012 62.300 -0.336 0.000 1.030 80 V CB -0.963 30.659 31.823 -0.335 0.000 0.643 80 V HN 0.741 nan 8.190 nan 0.000 0.445 81 C N 0.690 119.948 119.300 -0.070 0.000 2.385 81 C HA -0.195 4.265 4.460 -0.001 0.000 0.275 81 C C 2.964 177.964 174.990 0.017 0.000 1.207 81 C CA 1.038 60.048 59.018 -0.013 0.000 1.760 81 C CB -1.842 25.902 27.740 0.006 0.000 2.051 81 C HN 0.736 nan 8.230 nan 0.000 0.467 82 G N 0.356 109.174 108.800 0.030 0.000 2.476 82 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 82 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 82 G C 1.879 176.806 174.900 0.045 0.000 1.164 82 G CA 1.506 46.636 45.100 0.050 0.000 0.768 82 G HN 0.683 nan 8.290 nan 0.000 0.560 83 A N 0.722 123.555 122.820 0.022 0.000 1.869 83 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 83 A C 2.509 180.110 177.584 0.029 0.000 1.203 83 A CA 2.515 54.562 52.037 0.017 0.000 0.638 83 A CB -0.536 18.453 19.000 -0.019 0.000 0.831 83 A HN 0.411 nan 8.150 nan 0.000 0.450 84 M N 0.312 119.924 119.600 0.021 0.000 2.065 84 M HA -0.204 4.276 4.480 -0.001 0.000 0.259 84 M C 2.546 178.915 176.300 0.114 0.000 1.071 84 M CA 2.152 57.478 55.300 0.043 0.000 1.109 84 M CB -0.666 31.940 32.600 0.010 0.000 1.313 84 M HN 0.703 nan 8.290 nan 0.000 0.408 85 S N 0.369 116.143 115.700 0.124 0.000 2.435 85 S HA -0.378 4.092 4.470 -0.001 0.000 0.250 85 S C 1.849 176.550 174.600 0.168 0.000 1.065 85 S CA 2.129 60.437 58.200 0.180 0.000 1.243 85 S CB -1.154 62.112 63.200 0.110 0.000 1.158 85 S HN 0.565 nan 8.310 nan 0.000 0.430 86 Q N 1.211 121.070 119.800 0.098 0.000 2.103 86 Q HA -0.168 4.172 4.340 -0.001 0.000 0.213 86 Q C 2.509 178.567 176.000 0.098 0.000 1.008 86 Q CA 1.859 57.706 55.803 0.073 0.000 0.879 86 Q CB -1.215 27.557 28.738 0.057 0.000 0.946 86 Q HN 0.808 nan 8.270 nan 0.000 0.413 87 G N 0.311 109.179 108.800 0.113 0.000 2.476 87 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 87 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 87 G C 1.010 176.048 174.900 0.229 0.000 1.164 87 G CA 0.950 46.124 45.100 0.123 0.000 0.768 87 G HN 0.298 nan 8.290 nan 0.000 0.560 88 F N 1.733 121.727 119.950 0.075 0.000 1.978 88 F HA -0.018 4.508 4.527 -0.000 0.000 0.296 88 F C 2.678 178.577 175.800 0.165 0.000 1.251 88 F CA 0.959 59.040 58.000 0.135 0.000 1.166 88 F CB -1.158 37.901 39.000 0.098 0.000 0.965 88 F HN 0.135 nan 8.300 nan 0.000 0.498 89 I N 0.949 121.314 120.570 -0.342 0.000 2.267 89 I HA -0.447 3.722 4.170 -0.001 0.000 0.239 89 I C 2.626 178.648 176.117 -0.158 0.000 0.984 89 I CA 2.130 63.192 61.300 -0.397 0.000 1.272 89 I CB -1.653 36.218 38.000 -0.214 0.000 0.976 89 I HN 0.473 nan 8.210 nan 0.000 0.407 90 G N -0.932 107.856 108.800 -0.020 0.000 2.450 90 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 90 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 90 G C 1.503 176.456 174.900 0.089 0.000 1.130 90 G CA 0.929 46.041 45.100 0.020 0.000 0.760 90 G HN 0.429 nan 8.290 nan 0.000 0.557 91 Y N 1.666 121.976 120.300 0.015 0.000 2.081 91 Y HA -0.222 4.327 4.550 -0.001 0.000 0.280 91 Y C 2.813 178.726 175.900 0.022 0.000 1.163 91 Y CA 1.964 60.094 58.100 0.049 0.000 1.135 91 Y CB -0.431 38.117 38.460 0.147 0.000 0.970 91 Y HN 0.225 nan 8.280 nan 0.000 0.498 92 M N -1.186 118.314 119.600 -0.167 0.000 2.229 92 M HA -0.204 4.276 4.480 -0.001 0.000 0.264 92 M C 2.280 178.437 176.300 -0.240 0.000 1.063 92 M CA 1.759 56.867 55.300 -0.320 0.000 1.114 92 M CB -0.467 31.962 32.600 -0.286 0.000 1.387 92 M HN 0.317 nan 8.290 nan 0.000 0.420 93 M N -0.148 119.353 119.600 -0.163 0.000 2.156 93 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 93 M C 2.399 178.625 176.300 -0.124 0.000 1.067 93 M CA 1.388 56.611 55.300 -0.128 0.000 1.131 93 M CB -0.156 32.386 32.600 -0.097 0.000 1.368 93 M HN 0.157 nan 8.290 nan 0.000 0.416 94 S N 0.060 115.702 115.700 -0.095 0.000 2.353 94 S HA -0.262 4.207 4.470 -0.001 0.000 0.222 94 S C 1.822 176.343 174.600 -0.132 0.000 1.035 94 S CA 1.649 59.793 58.200 -0.094 0.000 1.025 94 S CB -0.440 62.755 63.200 -0.009 0.000 0.902 94 S HN 0.530 nan 8.310 nan 0.000 0.440 95 Q N 0.378 120.093 119.800 -0.142 0.000 2.297 95 Q HA 0.005 4.345 4.340 -0.001 0.000 0.204 95 Q C 2.004 177.913 176.000 -0.153 0.000 0.962 95 Q CA 1.012 56.728 55.803 -0.145 0.000 0.879 95 Q CB -0.199 28.402 28.738 -0.229 0.000 0.947 95 Q HN 0.550 nan 8.270 nan 0.000 0.462 96 A N 0.400 123.121 122.820 -0.165 0.000 1.874 96 A HA -0.124 4.196 4.320 -0.001 0.000 0.214 96 A C 1.935 179.438 177.584 -0.135 0.000 1.189 96 A CA 1.105 53.060 52.037 -0.136 0.000 0.615 96 A CB -0.455 18.469 19.000 -0.126 0.000 0.830 96 A HN 0.423 nan 8.150 nan 0.000 0.443 97 M N 0.585 120.079 119.600 -0.177 0.000 2.106 97 M HA -0.173 4.307 4.480 -0.001 0.000 0.259 97 M C 1.236 177.288 176.300 -0.412 0.000 1.068 97 M CA 1.860 56.994 55.300 -0.277 0.000 1.100 97 M CB -0.737 31.631 32.600 -0.386 0.000 1.351 97 M HN 0.425 nan 8.290 nan 0.000 0.404 98 D N -0.619 119.578 120.400 -0.338 0.000 2.084 98 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 98 D C 1.721 177.953 176.300 -0.113 0.000 0.985 98 D CA 1.194 55.039 54.000 -0.259 0.000 0.826 98 D CB -0.693 40.006 40.800 -0.168 0.000 0.978 98 D HN 0.325 nan 8.370 nan 0.000 0.456 99 N N 0.624 119.266 118.700 -0.096 0.000 2.036 99 N HA -0.143 4.596 4.740 -0.001 0.000 0.195 99 N C 1.959 177.432 175.510 -0.063 0.000 1.037 99 N CA 0.551 53.564 53.050 -0.062 0.000 0.855 99 N CB -0.829 37.620 38.487 -0.064 0.000 1.033 99 N HN 0.035 nan 8.380 nan 0.000 0.423 100 V N 0.504 120.370 119.914 -0.081 0.000 2.332 100 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 100 V C 1.811 177.760 176.094 -0.242 0.000 1.055 100 V CA 1.427 63.645 62.300 -0.138 0.000 1.038 100 V CB -0.551 31.215 31.823 -0.095 0.000 0.651 100 V HN 0.080 nan 8.190 nan 0.000 0.450 101 F N -0.363 119.346 119.950 -0.402 0.000 2.091 101 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 101 F C 2.718 178.377 175.800 -0.235 0.000 1.103 101 F CA 1.884 59.671 58.000 -0.355 0.000 1.228 101 F CB -1.541 37.370 39.000 -0.147 0.000 0.984 101 F HN 0.266 nan 8.300 nan 0.000 0.477 102 C N -0.322 119.006 119.300 0.048 0.000 2.446 102 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 102 C C 3.094 178.068 174.990 -0.026 0.000 1.275 102 C CA 0.980 60.008 59.018 0.016 0.000 1.727 102 C CB -1.562 26.185 27.740 0.012 0.000 2.010 102 C HN 0.535 nan 8.230 nan 0.000 0.486 103 A N 1.083 123.867 122.820 -0.060 0.000 1.923 103 A HA -0.282 4.037 4.320 -0.001 0.000 0.222 103 A C 1.591 179.138 177.584 -0.061 0.000 1.258 103 A CA 2.441 54.438 52.037 -0.067 0.000 0.670 103 A CB -0.909 18.032 19.000 -0.098 0.000 0.834 103 A HN 0.840 nan 8.150 nan 0.000 0.470 104 N N 0.870 119.505 118.700 -0.108 0.000 2.346 104 N HA 0.012 4.751 4.740 -0.001 0.000 0.225 104 N C -0.841 174.668 175.510 -0.002 0.000 1.144 104 N CA 0.205 53.230 53.050 -0.042 0.000 0.837 104 N CB -0.225 38.252 38.487 -0.016 0.000 1.069 104 N HN 0.493 nan 8.380 nan 0.000 0.487 105 N N 1.779 120.478 118.700 -0.000 0.000 2.666 105 N HA -0.201 4.538 4.740 -0.001 0.000 0.274 105 N C -0.429 175.100 175.510 0.031 0.000 1.043 105 N CA 0.762 53.823 53.050 0.019 0.000 0.782 105 N CB -0.770 37.728 38.487 0.019 0.000 0.912 105 N HN 0.588 nan 8.380 nan 0.000 0.556 106 E N 0.167 120.393 120.200 0.043 0.000 4.052 106 E HA 0.186 4.536 4.350 -0.001 0.000 0.219 106 E C -2.582 174.099 176.600 0.134 0.000 1.166 106 E CA -1.727 54.712 56.400 0.064 0.000 1.338 106 E CB 0.533 30.220 29.700 -0.022 0.000 1.212 106 E HN 0.097 nan 8.360 nan 0.000 0.432 107 P HA -0.125 nan 4.420 nan 0.000 0.252 107 P C -0.766 176.614 177.300 0.133 0.000 1.136 107 P CA 0.776 63.936 63.100 0.100 0.000 0.778 107 P CB 0.544 32.282 31.700 0.063 0.000 0.722 108 A N 3.593 126.513 122.820 0.167 0.000 2.483 108 A HA 0.656 4.975 4.320 -0.001 0.000 0.306 108 A C -1.441 176.214 177.584 0.119 0.000 1.137 108 A CA -0.660 51.498 52.037 0.202 0.000 0.626 108 A CB 0.967 20.185 19.000 0.364 0.000 1.352 108 A HN 0.499 nan 8.150 nan 0.000 0.508 109 N N -0.586 118.183 118.700 0.116 0.000 2.258 109 N HA 0.666 5.406 4.740 -0.001 0.000 0.299 109 N C -0.993 174.494 175.510 -0.038 0.000 1.047 109 N CA -0.357 52.708 53.050 0.024 0.000 0.814 109 N CB 1.511 40.029 38.487 0.051 0.000 1.413 109 N HN 1.468 nan 8.380 nan 0.000 0.478 110 C N 1.973 121.219 119.300 -0.091 0.000 3.046 110 C HA 0.791 5.250 4.460 -0.001 0.000 0.388 110 C C -1.215 173.727 174.990 -0.080 0.000 1.041 110 C CA -0.340 58.597 59.018 -0.134 0.000 1.241 110 C CB 0.112 27.664 27.740 -0.314 0.000 1.638 110 C HN 0.833 nan 8.230 nan 0.000 0.539 111 V N 2.763 122.649 119.914 -0.048 0.000 3.141 111 V HA 0.903 5.023 4.120 -0.001 0.000 0.312 111 V C -0.344 175.742 176.094 -0.014 0.000 1.157 111 V CA -0.374 61.913 62.300 -0.021 0.000 1.041 111 V CB 1.819 33.640 31.823 -0.003 0.000 1.071 111 V HN 0.843 nan 8.190 nan 0.000 0.441 112 T N 1.105 115.660 114.554 0.002 0.000 2.840 112 T HA 0.482 4.831 4.350 -0.001 0.000 0.287 112 T C -0.706 174.006 174.700 0.019 0.000 0.991 112 T CA -0.140 61.967 62.100 0.012 0.000 0.964 112 T CB 0.804 69.688 68.868 0.026 0.000 0.954 112 T HN 0.969 nan 8.240 nan 0.000 0.438 113 C N 3.392 122.705 119.300 0.021 0.000 2.264 113 C HA 0.526 4.985 4.460 -0.001 0.000 0.324 113 C C 1.003 176.011 174.990 0.030 0.000 1.267 113 C CA -1.181 57.852 59.018 0.025 0.000 1.618 113 C CB 0.034 27.790 27.740 0.026 0.000 2.278 113 C HN 0.816 nan 8.230 nan 0.000 0.499 114 V N 6.005 125.938 119.914 0.032 0.000 2.584 114 V HA 0.216 4.335 4.120 -0.001 0.000 0.303 114 V C 0.285 176.403 176.094 0.041 0.000 1.035 114 V CA 1.508 63.830 62.300 0.036 0.000 1.172 114 V CB 0.393 32.237 31.823 0.034 0.000 0.896 114 V HN 1.032 nan 8.190 nan 0.000 0.486 115 T N 6.647 121.228 114.554 0.045 0.000 2.887 115 T HA 0.544 4.893 4.350 -0.001 0.000 0.288 115 T C -0.731 174.003 174.700 0.056 0.000 1.021 115 T CA -0.507 61.623 62.100 0.051 0.000 1.000 115 T CB 1.753 70.650 68.868 0.048 0.000 1.034 115 T HN 0.795 nan 8.240 nan 0.000 0.467 116 Q N 0.845 120.682 119.800 0.060 0.000 2.309 116 Q HA 0.619 4.958 4.340 -0.001 0.000 0.264 116 Q C -0.780 175.254 176.000 0.056 0.000 1.008 116 Q CA -0.706 55.134 55.803 0.061 0.000 0.853 116 Q CB 1.861 30.636 28.738 0.061 0.000 1.314 116 Q HN 0.538 nan 8.270 nan 0.000 0.448 117 T N 2.330 116.914 114.554 0.050 0.000 2.815 117 T HA 0.401 4.751 4.350 -0.001 0.000 0.289 117 T C -0.332 174.391 174.700 0.039 0.000 1.000 117 T CA -0.649 61.475 62.100 0.040 0.000 0.958 117 T CB 0.405 69.293 68.868 0.033 0.000 0.944 117 T HN 0.351 nan 8.240 nan 0.000 0.442 118 L N 4.179 125.421 121.223 0.030 0.000 2.455 118 L HA 0.418 4.757 4.340 -0.001 0.000 0.272 118 L C 0.773 177.665 176.870 0.037 0.000 1.174 118 L CA -0.213 54.645 54.840 0.029 0.000 0.869 118 L CB 0.197 42.268 42.059 0.020 0.000 1.130 118 L HN 0.466 nan 8.230 nan 0.000 0.474 119 V N -0.443 119.505 119.914 0.055 0.000 3.182 119 V HA 0.626 4.745 4.120 -0.001 0.000 0.311 119 V C -0.954 175.191 176.094 0.085 0.000 1.221 119 V CA -0.849 61.502 62.300 0.084 0.000 1.060 119 V CB 2.137 34.044 31.823 0.140 0.000 1.164 119 V HN 0.642 nan 8.190 nan 0.000 0.466 120 D N 0.233 120.705 120.400 0.121 0.000 2.303 120 D HA 0.592 5.232 4.640 -0.001 0.000 0.236 120 D C -2.067 174.318 176.300 0.142 0.000 1.068 120 D CA -2.300 51.757 54.000 0.095 0.000 0.830 120 D CB 2.153 42.996 40.800 0.071 0.000 1.109 120 D HN 0.348 nan 8.370 nan 0.000 0.496 121 P HA -0.055 nan 4.420 nan 0.000 0.226 121 P C 0.935 178.217 177.300 -0.031 0.000 1.153 121 P CA 0.681 63.674 63.100 -0.177 0.000 0.777 121 P CB 0.373 31.937 31.700 -0.226 0.000 0.794 122 K N -0.375 120.060 120.400 0.057 0.000 2.116 122 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 122 K C 0.695 177.389 176.600 0.157 0.000 1.052 122 K CA 0.361 56.698 56.287 0.083 0.000 0.952 122 K CB -1.099 31.428 32.500 0.045 0.000 0.729 122 K HN 0.221 nan 8.250 nan 0.000 0.446 123 D N 2.613 123.124 120.400 0.184 0.000 3.264 123 D HA -0.148 4.491 4.640 -0.001 0.000 0.213 123 D C 0.945 177.337 176.300 0.153 0.000 1.112 123 D CA 0.353 54.445 54.000 0.153 0.000 0.777 123 D CB 0.799 41.690 40.800 0.151 0.000 1.156 123 D HN 0.186 nan 8.370 nan 0.000 0.556 124 Q N 3.862 123.700 119.800 0.063 0.000 2.297 124 Q HA -0.153 4.186 4.340 -0.001 0.000 0.208 124 Q C 1.885 177.884 176.000 -0.002 0.000 0.981 124 Q CA 1.751 57.582 55.803 0.047 0.000 0.876 124 Q CB -0.385 28.365 28.738 0.021 0.000 0.921 124 Q HN 0.460 nan 8.270 nan 0.000 0.446 125 A N 0.131 122.882 122.820 -0.116 0.000 2.084 125 A HA -0.118 4.201 4.320 -0.001 0.000 0.221 125 A C 1.428 178.818 177.584 -0.323 0.000 1.161 125 A CA 1.176 53.061 52.037 -0.252 0.000 0.653 125 A CB -0.845 17.928 19.000 -0.378 0.000 0.802 125 A HN 0.452 nan 8.150 nan 0.000 0.457 126 F N 0.296 120.247 119.950 0.002 0.000 2.502 126 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 126 F C 2.577 178.380 175.800 0.005 0.000 1.111 126 F CA 1.582 59.584 58.000 0.003 0.000 1.445 126 F CB -0.335 38.665 39.000 -0.001 0.000 1.081 126 F HN 0.354 nan 8.300 nan 0.000 0.558 127 T N -4.326 110.307 114.554 0.132 0.000 3.022 127 T HA 0.074 4.424 4.350 -0.001 0.000 0.250 127 T C 0.717 175.439 174.700 0.037 0.000 1.060 127 T CA -0.139 62.011 62.100 0.082 0.000 1.013 127 T CB -0.331 68.578 68.868 0.068 0.000 0.982 127 T HN 0.232 nan 8.240 nan 0.000 0.508 128 N N 2.377 121.079 118.700 0.003 0.000 2.841 128 N HA 0.246 4.985 4.740 -0.001 0.000 0.257 128 N C -2.958 172.522 175.510 -0.049 0.000 1.396 128 N CA -1.779 51.260 53.050 -0.018 0.000 0.823 128 N CB 1.387 39.864 38.487 -0.017 0.000 1.162 128 N HN 0.058 nan 8.380 nan 0.000 0.503 129 P HA -0.027 nan 4.420 nan 0.000 0.250 129 P C 0.627 177.900 177.300 -0.046 0.000 1.198 129 P CA 0.365 63.439 63.100 -0.043 0.000 1.118 129 P CB 0.268 31.963 31.700 -0.008 0.000 1.208 130 T N -0.319 114.197 114.554 -0.063 0.000 2.971 130 T HA 0.094 4.444 4.350 -0.001 0.000 0.252 130 T C 0.598 175.264 174.700 -0.058 0.000 1.022 130 T CA -0.045 62.020 62.100 -0.058 0.000 0.980 130 T CB 0.130 68.963 68.868 -0.058 0.000 1.044 130 T HN 0.143 nan 8.240 nan 0.000 0.501 131 K N 4.368 124.732 120.400 -0.060 0.000 2.264 131 K HA 0.428 4.747 4.320 -0.001 0.000 0.277 131 K C -2.892 173.675 176.600 -0.056 0.000 1.067 131 K CA -2.683 53.571 56.287 -0.054 0.000 0.900 131 K CB 0.807 33.275 32.500 -0.054 0.000 1.124 131 K HN 0.021 nan 8.250 nan 0.000 0.469 132 P HA -0.070 nan 4.420 nan 0.000 0.266 132 P C -0.265 176.974 177.300 -0.102 0.000 1.195 132 P CA -0.134 62.914 63.100 -0.086 0.000 0.768 132 P CB 1.503 33.156 31.700 -0.079 0.000 0.838 133 V N 2.273 122.107 119.914 -0.134 0.000 3.119 133 V HA 0.223 4.343 4.120 -0.001 0.000 0.245 133 V C 1.189 177.165 176.094 -0.198 0.000 1.598 133 V CA 0.992 63.215 62.300 -0.128 0.000 1.116 133 V CB 0.277 32.059 31.823 -0.069 0.000 0.981 133 V HN 0.655 nan 8.190 nan 0.000 0.430 134 G N 1.380 110.040 108.800 -0.233 0.000 3.209 134 G HA2 0.407 4.367 3.960 -0.001 0.000 0.274 134 G HA3 0.407 4.367 3.960 -0.001 0.000 0.274 134 G C 0.417 175.028 174.900 -0.482 0.000 0.850 134 G CA 0.535 45.474 45.100 -0.268 0.000 1.907 134 G HN 0.499 nan 8.290 nan 0.000 0.591 135 R N -0.371 119.839 120.500 -0.483 0.000 3.273 135 R HA -0.278 4.062 4.340 -0.001 0.000 0.665 135 R C -1.035 174.788 176.300 -0.796 0.000 0.241 135 R CA 1.043 56.815 56.100 -0.548 0.000 2.038 135 R CB -0.474 29.640 30.300 -0.310 0.000 0.779 135 R HN 0.266 nan 8.270 nan 0.000 0.652 136 F N 2.131 121.955 119.950 -0.211 0.000 2.363 136 F HA 0.415 4.941 4.527 -0.001 0.000 0.366 136 F C -0.252 175.542 175.800 -0.010 0.000 1.083 136 F CA 0.031 57.965 58.000 -0.109 0.000 1.176 136 F CB 0.595 39.579 39.000 -0.026 0.000 1.432 136 F HN 0.409 nan 8.300 nan 0.000 0.482 137 Y N -1.080 119.359 120.300 0.233 0.000 3.071 137 Y HA 0.856 5.405 4.550 -0.000 0.000 0.301 137 Y C -0.599 175.424 175.900 0.206 0.000 1.657 137 Y CA -1.427 56.779 58.100 0.178 0.000 1.078 137 Y CB 2.001 40.523 38.460 0.103 0.000 1.465 137 Y HN 0.087 nan 8.280 nan 0.000 0.496 138 T N 0.577 115.422 114.554 0.485 0.000 3.486 138 T HA 0.254 4.603 4.350 -0.001 0.000 0.375 138 T C -1.726 172.974 174.700 0.000 0.000 1.459 138 T CA -0.706 61.571 62.100 0.295 0.000 1.151 138 T CB 1.344 70.378 68.868 0.277 0.000 1.336 138 T HN 0.732 nan 8.240 nan 0.000 0.477 154 L N 2.226 123.497 121.223 0.081 0.000 2.354 154 L HA 0.733 5.073 4.340 -0.001 0.000 0.269 154 L C 0.178 177.131 176.870 0.139 0.000 1.005 154 L CA -0.479 54.430 54.840 0.115 0.000 0.819 154 L CB 1.905 44.038 42.059 0.123 0.000 1.311 154 L HN 0.221 nan 8.230 nan 0.000 0.423 155 R N 1.943 122.574 120.500 0.219 0.000 2.531 155 R HA 0.661 5.000 4.340 -0.001 0.000 0.260 155 R C -0.779 175.707 176.300 0.309 0.000 1.144 155 R CA -0.855 55.413 56.100 0.281 0.000 1.171 155 R CB 0.733 31.274 30.300 0.403 0.000 1.199 155 R HN 0.480 nan 8.270 nan 0.000 0.594 156 E N -0.326 119.964 120.200 0.150 0.000 2.396 156 E HA 0.017 4.367 4.350 -0.001 0.000 0.280 156 E C -0.516 175.726 176.600 -0.596 0.000 1.065 156 E CA -0.379 55.821 56.400 -0.334 0.000 0.831 156 E CB 1.924 31.507 29.700 -0.196 0.000 1.272 156 E HN 0.616 nan 8.360 nan 0.000 0.443 157 D N 1.630 121.421 120.400 -1.015 0.000 2.251 157 D HA -0.034 4.605 4.640 -0.001 0.000 0.215 157 D C -0.156 175.971 176.300 -0.289 0.000 1.047 157 D CA 2.747 56.277 54.000 -0.784 0.000 0.920 157 D CB 0.029 40.465 40.800 -0.607 0.000 1.186 157 D HN 0.731 nan 8.370 nan 0.000 0.482 158 A N -1.864 120.843 122.820 -0.189 0.000 2.202 158 A HA 0.165 4.485 4.320 -0.001 0.000 0.597 158 A C 1.385 178.964 177.584 -0.007 0.000 0.318 158 A CA 1.055 53.056 52.037 -0.059 0.000 0.265 158 A CB -1.862 17.137 19.000 -0.003 0.000 3.467 158 A HN 1.257 nan 8.150 nan 0.000 0.477 159 G N 2.745 111.537 108.800 -0.013 0.000 3.366 159 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.396 159 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.396 159 G C 0.779 175.678 174.900 -0.001 0.000 2.116 159 G CA 2.142 47.239 45.100 -0.004 0.000 2.396 159 G HN 2.187 nan 8.290 nan 0.000 0.931 160 R N 0.529 121.045 120.500 0.025 0.000 2.422 160 R HA 0.516 4.856 4.340 -0.001 0.000 0.307 160 R C 0.155 176.541 176.300 0.143 0.000 1.004 160 R CA 0.308 56.417 56.100 0.015 0.000 0.882 160 R CB 0.525 30.755 30.300 -0.117 0.000 1.164 160 R HN 1.779 nan 8.270 nan 0.000 0.489 161 G N 4.247 113.151 108.800 0.174 0.000 3.347 161 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.597 161 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.597 161 G C -0.594 174.523 174.900 0.361 0.000 0.831 161 G CA -0.171 45.116 45.100 0.311 0.000 0.778 161 G HN 0.692 nan 8.290 nan 0.000 0.459 162 W N 1.872 123.255 121.300 0.140 0.000 2.525 162 W HA 0.079 4.739 4.660 0.001 0.000 0.347 162 W C 1.463 178.021 176.519 0.064 0.000 0.931 162 W CA 0.665 58.077 57.345 0.111 0.000 0.997 162 W CB 0.017 29.552 29.460 0.125 0.000 1.054 162 W HN 0.652 nan 8.180 nan 0.000 0.570 163 R N 1.622 122.191 120.500 0.114 0.000 2.782 163 R HA 0.613 4.952 4.340 -0.001 0.000 0.258 163 R C -0.510 175.798 176.300 0.013 0.000 1.055 163 R CA -1.394 54.673 56.100 -0.055 0.000 1.065 163 R CB 1.166 31.345 30.300 -0.201 0.000 1.172 163 R HN 0.050 nan 8.270 nan 0.000 0.510 164 V N 2.362 122.249 119.914 -0.044 0.000 2.637 164 V HA 0.140 4.259 4.120 -0.001 0.000 0.296 164 V C 0.143 176.225 176.094 -0.020 0.000 1.046 164 V CA -0.179 62.125 62.300 0.007 0.000 1.066 164 V CB 1.144 32.967 31.823 0.001 0.000 0.968 164 V HN 0.540 nan 8.190 nan 0.000 0.483 165 V N 4.313 124.229 119.914 0.004 0.000 2.604 165 V HA 0.922 5.042 4.120 -0.001 0.000 0.305 165 V C -0.399 175.689 176.094 -0.009 0.000 1.043 165 V CA -0.665 61.624 62.300 -0.018 0.000 0.888 165 V CB 1.758 33.562 31.823 -0.030 0.000 0.995 165 V HN 0.790 nan 8.190 nan 0.000 0.429 166 V N 1.132 121.032 119.914 -0.024 0.000 2.919 166 V HA 0.802 4.922 4.120 -0.001 0.000 0.316 166 V C -2.720 173.337 176.094 -0.061 0.000 1.077 166 V CA -2.924 59.365 62.300 -0.018 0.000 0.977 166 V CB 1.425 33.245 31.823 -0.005 0.000 1.039 166 V HN 0.768 nan 8.190 nan 0.000 0.441 167 P HA 0.131 nan 4.420 nan 0.000 0.265 167 P C -0.307 176.842 177.300 -0.252 0.000 1.187 167 P CA 0.484 63.445 63.100 -0.233 0.000 0.766 167 P CB 0.624 32.085 31.700 -0.397 0.000 0.820 168 S N 2.942 118.483 115.700 -0.264 0.000 2.158 168 S HA 0.449 4.918 4.470 -0.001 0.000 0.160 168 S C -2.602 171.870 174.600 -0.212 0.000 1.693 168 S CA -1.634 56.448 58.200 -0.196 0.000 1.251 168 S CB -0.433 62.700 63.200 -0.113 0.000 1.153 168 S HN 0.148 nan 8.310 nan 0.000 0.439 169 P HA 0.277 nan 4.420 nan 0.000 0.274 169 P C -0.520 176.734 177.300 -0.078 0.000 1.237 169 P CA -0.600 62.384 63.100 -0.193 0.000 0.793 169 P CB 0.415 32.000 31.700 -0.190 0.000 0.977 170 R N 2.930 123.407 120.500 -0.038 0.000 2.442 170 R HA 0.224 4.563 4.340 -0.001 0.000 0.291 170 R C -2.176 174.124 176.300 0.001 0.000 1.069 170 R CA -1.274 54.816 56.100 -0.016 0.000 1.022 170 R CB -0.245 30.050 30.300 -0.008 0.000 0.976 170 R HN 0.341 nan 8.270 nan 0.000 0.443 171 P HA 0.108 nan 4.420 nan 0.000 0.285 171 P C -0.364 176.937 177.300 0.002 0.000 1.259 171 P CA -0.187 62.917 63.100 0.006 0.000 0.794 171 P CB 1.086 32.787 31.700 0.002 0.000 0.940 172 L N 0.689 121.915 121.223 0.004 0.000 2.717 172 L HA 0.382 4.722 4.340 -0.001 0.000 0.239 172 L C 0.848 177.700 176.870 -0.030 0.000 1.086 172 L CA 0.355 55.190 54.840 -0.008 0.000 0.897 172 L CB 0.489 42.549 42.059 0.002 0.000 1.214 172 L HN 0.412 nan 8.230 nan 0.000 0.508 173 E N 0.991 121.173 120.200 -0.029 0.000 2.415 173 E HA 0.261 4.611 4.350 -0.001 0.000 0.302 173 E C -1.318 175.265 176.600 -0.028 0.000 0.907 173 E CA -0.521 55.842 56.400 -0.062 0.000 0.798 173 E CB 2.055 31.725 29.700 -0.049 0.000 1.315 173 E HN -0.042 nan 8.360 nan 0.000 0.396 174 I N 4.603 125.146 120.570 -0.044 0.000 2.587 174 I HA -0.064 4.105 4.170 -0.001 0.000 0.284 174 I C 1.344 177.540 176.117 0.131 0.000 1.134 174 I CA 0.464 61.787 61.300 0.039 0.000 1.410 174 I CB 1.075 39.110 38.000 0.058 0.000 1.392 174 I HN 0.535 nan 8.210 nan 0.000 0.545 175 V N 5.527 125.518 119.914 0.128 0.000 2.453 175 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 175 V C 1.742 177.953 176.094 0.196 0.000 1.048 175 V CA 1.650 64.041 62.300 0.150 0.000 1.049 175 V CB -0.441 31.438 31.823 0.094 0.000 0.672 175 V HN 0.765 nan 8.190 nan 0.000 0.457 176 E N -0.827 119.468 120.200 0.158 0.000 2.478 176 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 176 E C 1.674 178.333 176.600 0.099 0.000 1.045 176 E CA 0.343 56.804 56.400 0.101 0.000 0.868 176 E CB -0.384 29.357 29.700 0.069 0.000 0.885 176 E HN 0.871 nan 8.360 nan 0.000 0.505 177 Y N -0.521 119.792 120.300 0.022 0.000 2.096 177 Y HA -0.311 4.239 4.550 -0.000 0.000 0.276 177 Y C 2.243 178.157 175.900 0.023 0.000 1.209 177 Y CA 1.549 59.663 58.100 0.023 0.000 1.137 177 Y CB -1.231 37.244 38.460 0.025 0.000 0.956 177 Y HN 0.004 nan 8.280 nan 0.000 0.506 178 G N 0.863 109.203 108.800 -0.767 0.000 2.547 178 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.221 178 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.221 178 G C 1.563 176.319 174.900 -0.241 0.000 1.140 178 G CA 2.247 46.979 45.100 -0.613 0.000 0.760 178 G HN 0.466 nan 8.290 nan 0.000 0.583 179 V N 1.570 121.403 119.914 -0.135 0.000 2.407 179 V HA -0.075 4.044 4.120 -0.001 0.000 0.245 179 V C 2.806 178.886 176.094 -0.022 0.000 1.041 179 V CA 1.082 63.347 62.300 -0.058 0.000 1.040 179 V CB -0.303 31.502 31.823 -0.029 0.000 0.671 179 V HN 0.302 nan 8.190 nan 0.000 0.455 180 I N 0.428 121.000 120.570 0.003 0.000 2.099 180 I HA -0.246 3.923 4.170 -0.001 0.000 0.239 180 I C 2.470 178.607 176.117 0.033 0.000 1.066 180 I CA 1.770 63.090 61.300 0.034 0.000 1.324 180 I CB -1.436 36.606 38.000 0.069 0.000 1.037 180 I HN 0.309 nan 8.210 nan 0.000 0.401 181 K N 1.538 121.955 120.400 0.029 0.000 2.013 181 K HA -0.235 4.085 4.320 -0.001 0.000 0.225 181 K C 2.121 178.729 176.600 0.013 0.000 1.056 181 K CA 2.881 59.184 56.287 0.027 0.000 0.971 181 K CB -1.064 31.436 32.500 0.001 0.000 0.731 181 K HN 0.324 nan 8.250 nan 0.000 0.450 182 T N 1.419 115.966 114.554 -0.012 0.000 2.620 182 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 182 T C 1.861 176.568 174.700 0.012 0.000 1.044 182 T CA 2.055 64.151 62.100 -0.006 0.000 1.161 182 T CB -0.400 68.456 68.868 -0.020 0.000 0.862 182 T HN 0.192 nan 8.240 nan 0.000 0.438 183 L N 0.655 121.888 121.223 0.016 0.000 2.083 183 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 183 L C 2.454 179.350 176.870 0.043 0.000 1.083 183 L CA 1.243 56.100 54.840 0.028 0.000 0.752 183 L CB -0.719 41.355 42.059 0.026 0.000 0.899 183 L HN 0.399 nan 8.230 nan 0.000 0.433 184 I N -2.908 117.690 120.570 0.047 0.000 2.617 184 I HA -0.112 4.057 4.170 -0.001 0.000 0.256 184 I C 1.631 177.782 176.117 0.057 0.000 1.167 184 I CA 0.696 62.033 61.300 0.062 0.000 1.469 184 I CB -0.613 37.429 38.000 0.071 0.000 1.098 184 I HN 0.088 nan 8.210 nan 0.000 0.436 185 D N 1.800 122.225 120.400 0.043 0.000 2.178 185 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 185 D C 1.370 177.692 176.300 0.036 0.000 0.980 185 D CA 1.127 55.148 54.000 0.036 0.000 0.842 185 D CB -0.296 40.518 40.800 0.024 0.000 0.948 185 D HN 0.434 nan 8.370 nan 0.000 0.472 186 N N 1.031 119.754 118.700 0.039 0.000 2.327 186 N HA -0.045 4.695 4.740 -0.001 0.000 0.231 186 N C -0.122 175.423 175.510 0.058 0.000 1.130 186 N CA -0.070 53.005 53.050 0.041 0.000 0.845 186 N CB 0.226 38.733 38.487 0.034 0.000 1.073 186 N HN 0.004 nan 8.380 nan 0.000 0.496 187 N N 1.017 119.758 118.700 0.068 0.000 2.708 187 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 187 N C -0.938 174.642 175.510 0.116 0.000 1.017 187 N CA 0.271 53.379 53.050 0.097 0.000 0.742 187 N CB -1.319 37.228 38.487 0.099 0.000 0.943 187 N HN -0.011 nan 8.380 nan 0.000 0.539 188 V N 1.358 121.326 119.914 0.090 0.000 2.583 188 V HA 0.265 4.384 4.120 -0.001 0.000 0.287 188 V C 0.654 176.802 176.094 0.091 0.000 1.051 188 V CA -0.837 61.513 62.300 0.083 0.000 1.010 188 V CB 1.453 33.307 31.823 0.052 0.000 0.988 188 V HN 0.303 nan 8.190 nan 0.000 0.478 189 L N 7.766 129.040 121.223 0.085 0.000 2.265 189 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 189 L C -0.359 176.521 176.870 0.017 0.000 1.058 189 L CA -0.031 54.854 54.840 0.075 0.000 0.809 189 L CB 1.177 43.287 42.059 0.084 0.000 1.179 189 L HN 0.479 nan 8.230 nan 0.000 0.429 190 V N 6.787 126.718 119.914 0.029 0.000 2.588 190 V HA 0.613 4.733 4.120 -0.001 0.000 0.304 190 V C -0.426 175.672 176.094 0.007 0.000 1.042 190 V CA -0.601 61.707 62.300 0.014 0.000 0.877 190 V CB 1.821 33.661 31.823 0.028 0.000 0.996 190 V HN 0.715 nan 8.190 nan 0.000 0.425 191 I N 7.111 127.678 120.570 -0.006 0.000 2.392 191 I HA 0.786 4.956 4.170 -0.001 0.000 0.295 191 I C 0.163 176.283 176.117 0.004 0.000 0.985 191 I CA -0.291 61.004 61.300 -0.008 0.000 1.221 191 I CB 1.408 39.395 38.000 -0.023 0.000 1.366 191 I HN 1.081 nan 8.210 nan 0.000 0.467 192 C N 0.985 120.289 119.300 0.006 0.000 3.259 192 C HA 0.418 4.877 4.460 -0.001 0.000 0.344 192 C C 0.619 175.618 174.990 0.016 0.000 1.401 192 C CA -0.465 58.563 59.018 0.017 0.000 1.219 192 C CB 1.099 28.855 27.740 0.028 0.000 1.521 192 C HN 0.924 nan 8.230 nan 0.000 0.455 193 T N 1.623 116.192 114.554 0.025 0.000 3.830 193 T HA -0.199 4.151 4.350 -0.001 0.000 0.351 193 T C 0.169 174.877 174.700 0.012 0.000 0.758 193 T CA 1.484 63.598 62.100 0.022 0.000 1.857 193 T CB -2.079 66.800 68.868 0.018 0.000 1.864 193 T HN 0.891 nan 8.240 nan 0.000 0.772 194 N N 1.136 119.843 118.700 0.011 0.000 2.356 194 N HA 0.212 4.952 4.740 -0.001 0.000 0.252 194 N C 1.365 176.880 175.510 0.008 0.000 1.241 194 N CA 1.690 54.742 53.050 0.003 0.000 0.861 194 N CB 0.425 38.914 38.487 0.003 0.000 1.075 194 N HN 0.757 nan 8.380 nan 0.000 0.461 195 G N 1.473 110.272 108.800 -0.001 0.000 2.258 195 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.274 195 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.274 195 G C 0.989 175.892 174.900 0.007 0.000 1.021 195 G CA 0.989 46.091 45.100 0.003 0.000 0.798 195 G HN 1.270 nan 8.290 nan 0.000 0.507 196 G N -2.088 106.714 108.800 0.004 0.000 2.184 196 G HA2 0.389 4.349 3.960 -0.001 0.000 0.264 196 G HA3 0.389 4.349 3.960 -0.001 0.000 0.264 196 G C 1.649 176.560 174.900 0.017 0.000 0.975 196 G CA 0.777 45.880 45.100 0.005 0.000 0.642 196 G HN 3.007 nan 8.290 nan 0.000 0.536 197 G N -1.254 107.562 108.800 0.027 0.000 2.650 197 G HA2 0.160 4.119 3.960 -0.001 0.000 0.686 197 G HA3 0.160 4.119 3.960 -0.001 0.000 0.686 197 G C -0.277 174.655 174.900 0.053 0.000 1.205 197 G CA -0.307 44.817 45.100 0.039 0.000 0.781 197 G HN 1.167 nan 8.290 nan 0.000 0.648 198 I N 2.902 123.511 120.570 0.065 0.000 2.471 198 I HA 0.176 4.346 4.170 -0.001 0.000 0.294 198 I C -1.725 174.449 176.117 0.094 0.000 1.123 198 I CA -1.455 59.900 61.300 0.091 0.000 1.336 198 I CB 0.960 39.019 38.000 0.098 0.000 1.430 198 I HN 0.141 nan 8.210 nan 0.000 0.533 199 P HA 0.063 nan 4.420 nan 0.000 0.265 199 P C -0.704 176.623 177.300 0.046 0.000 1.222 199 P CA -0.004 63.149 63.100 0.088 0.000 0.767 199 P CB 0.391 32.164 31.700 0.121 0.000 0.801 200 C N 3.805 123.122 119.300 0.028 0.000 3.119 200 C HA 0.804 5.264 4.460 -0.001 0.000 0.359 200 C C -0.103 174.879 174.990 -0.013 0.000 1.486 200 C CA -0.430 58.577 59.018 -0.017 0.000 1.556 200 C CB 2.222 29.966 27.740 0.007 0.000 2.063 200 C HN 0.559 nan 8.230 nan 0.000 0.454 201 K N 0.304 120.683 120.400 -0.035 0.000 2.546 201 K HA 0.490 4.810 4.320 -0.001 0.000 0.264 201 K C -0.210 176.376 176.600 -0.023 0.000 0.937 201 K CA -0.637 55.633 56.287 -0.028 0.000 0.833 201 K CB 1.309 33.774 32.500 -0.058 0.000 1.378 201 K HN 0.476 nan 8.250 nan 0.000 0.432 202 R N 1.379 121.872 120.500 -0.012 0.000 2.140 202 R HA -0.033 4.306 4.340 -0.001 0.000 0.213 202 R C -0.222 176.071 176.300 -0.012 0.000 1.059 202 R CA 1.098 57.195 56.100 -0.006 0.000 1.000 202 R CB -0.404 29.899 30.300 0.004 0.000 0.910 202 R HN 1.026 nan 8.270 nan 0.000 0.455 203 E N 1.921 122.110 120.200 -0.018 0.000 0.808 203 E HA -0.285 4.064 4.350 -0.001 0.000 0.262 203 E C -1.097 175.493 176.600 -0.016 0.000 0.578 203 E CA 0.996 57.384 56.400 -0.021 0.000 0.872 203 E CB -1.458 28.221 29.700 -0.035 0.000 0.868 203 E HN 0.417 nan 8.360 nan 0.000 0.288 204 N N 2.876 121.571 118.700 -0.010 0.000 3.312 204 N HA -0.123 4.617 4.740 -0.001 0.000 0.248 204 N C -0.670 174.838 175.510 -0.003 0.000 1.126 204 N CA 0.581 53.627 53.050 -0.007 0.000 0.690 204 N CB -0.544 37.937 38.487 -0.010 0.000 1.126 204 N HN 0.677 nan 8.380 nan 0.000 0.570 205 K N -1.800 118.600 120.400 0.000 0.000 3.013 205 K HA -0.236 4.083 4.320 -0.001 0.000 0.275 205 K C -0.596 176.006 176.600 0.004 0.000 1.086 205 K CA 1.407 57.697 56.287 0.004 0.000 0.814 205 K CB -0.877 31.626 32.500 0.005 0.000 1.212 205 K HN 0.263 nan 8.250 nan 0.000 0.468 206 V N 1.606 121.520 119.914 -0.001 0.000 2.409 206 V HA 0.384 4.503 4.120 -0.001 0.000 0.290 206 V C -0.160 175.931 176.094 -0.005 0.000 1.017 206 V CA -0.902 61.397 62.300 -0.002 0.000 0.841 206 V CB 1.074 32.895 31.823 -0.004 0.000 1.003 206 V HN 0.181 nan 8.190 nan 0.000 0.426 207 I N 6.750 127.321 120.570 0.002 0.000 2.634 207 I HA 0.509 4.679 4.170 -0.001 0.000 0.284 207 I C 0.435 176.548 176.117 -0.007 0.000 1.124 207 I CA 0.693 61.993 61.300 0.000 0.000 1.417 207 I CB 1.403 39.412 38.000 0.015 0.000 1.396 207 I HN 0.846 nan 8.210 nan 0.000 0.571 208 S N 3.443 119.125 115.700 -0.030 0.000 2.537 208 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 208 S C -0.539 173.980 174.600 -0.136 0.000 1.148 208 S CA -0.873 57.293 58.200 -0.057 0.000 0.868 208 S CB 1.312 64.472 63.200 -0.067 0.000 1.115 208 S HN 0.863 nan 8.310 nan 0.000 0.461 209 G N 0.822 109.461 108.800 -0.270 0.000 2.432 209 G HA2 0.560 4.519 3.960 -0.001 0.000 0.257 209 G HA3 0.560 4.519 3.960 -0.001 0.000 0.257 209 G C -0.008 174.444 174.900 -0.746 0.000 1.238 209 G CA -0.196 44.529 45.100 -0.625 0.000 0.838 209 G HN 1.709 nan 8.290 nan 0.000 0.547 210 V N -0.455 119.224 119.914 -0.391 0.000 2.715 210 V HA 0.506 4.626 4.120 -0.001 0.000 0.310 210 V C -0.567 175.537 176.094 0.016 0.000 1.054 210 V CA -1.343 60.836 62.300 -0.201 0.000 0.928 210 V CB 2.289 34.014 31.823 -0.164 0.000 1.007 210 V HN 0.532 nan 8.190 nan 0.000 0.437 211 D N 3.729 124.193 120.400 0.108 0.000 2.470 211 D HA 0.635 5.274 4.640 -0.001 0.000 0.226 211 D C 0.251 176.741 176.300 0.316 0.000 1.196 211 D CA 0.736 54.864 54.000 0.213 0.000 0.979 211 D CB 1.066 41.966 40.800 0.167 0.000 1.059 211 D HN 1.052 nan 8.370 nan 0.000 0.515 212 A N 1.169 124.132 122.820 0.238 0.000 2.533 212 A HA 0.751 5.070 4.320 -0.001 0.000 0.293 212 A C -1.213 176.408 177.584 0.062 0.000 1.228 212 A CA -0.594 51.507 52.037 0.105 0.000 0.689 212 A CB 1.658 20.681 19.000 0.038 0.000 1.303 212 A HN 0.155 nan 8.150 nan 0.000 0.444 213 V N 0.694 120.609 119.914 0.001 0.000 2.686 213 V HA 0.411 4.531 4.120 -0.001 0.000 0.306 213 V C -0.855 175.228 176.094 -0.019 0.000 1.065 213 V CA -0.156 62.148 62.300 0.006 0.000 0.894 213 V CB 1.576 33.400 31.823 0.001 0.000 1.004 213 V HN 0.694 nan 8.190 nan 0.000 0.424 214 I N 2.440 123.008 120.570 -0.005 0.000 2.440 214 I HA 0.315 4.485 4.170 -0.001 0.000 0.294 214 I C 0.289 176.396 176.117 -0.018 0.000 0.995 214 I CA -0.410 60.881 61.300 -0.016 0.000 1.306 214 I CB 1.213 39.213 38.000 0.000 0.000 1.407 214 I HN 0.713 nan 8.210 nan 0.000 0.501 215 D N 5.091 125.476 120.400 -0.026 0.000 2.412 215 D HA -0.046 4.594 4.640 -0.001 0.000 0.257 215 D C 1.391 177.679 176.300 -0.020 0.000 1.217 215 D CA -0.011 53.974 54.000 -0.025 0.000 0.897 215 D CB 0.821 41.605 40.800 -0.028 0.000 1.132 215 D HN 0.590 nan 8.370 nan 0.000 0.493 216 K N 3.692 124.080 120.400 -0.020 0.000 2.071 216 K HA -0.322 3.997 4.320 -0.001 0.000 0.217 216 K C 0.717 177.301 176.600 -0.027 0.000 1.054 216 K CA 2.107 58.382 56.287 -0.021 0.000 0.937 216 K CB -0.071 32.415 32.500 -0.023 0.000 0.719 216 K HN 0.531 nan 8.250 nan 0.000 0.454 217 D N 0.616 120.998 120.400 -0.030 0.000 2.178 217 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 217 D C 2.130 178.411 176.300 -0.031 0.000 0.974 217 D CA 1.136 55.114 54.000 -0.037 0.000 0.841 217 D CB -0.007 40.769 40.800 -0.039 0.000 0.953 217 D HN 0.347 nan 8.370 nan 0.000 0.478 218 L N 0.661 121.871 121.223 -0.023 0.000 2.068 218 L HA -0.012 4.328 4.340 -0.001 0.000 0.204 218 L C 2.661 179.524 176.870 -0.012 0.000 1.076 218 L CA 0.769 55.600 54.840 -0.015 0.000 0.753 218 L CB -0.479 41.572 42.059 -0.013 0.000 0.910 218 L HN -0.057 nan 8.230 nan 0.000 0.439 219 A N -0.197 122.615 122.820 -0.013 0.000 1.908 219 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 219 A C 2.436 180.012 177.584 -0.013 0.000 1.181 219 A CA 2.508 54.540 52.037 -0.008 0.000 0.627 219 A CB -0.976 18.023 19.000 -0.003 0.000 0.818 219 A HN 0.407 nan 8.150 nan 0.000 0.445 220 T N -1.807 112.732 114.554 -0.025 0.000 2.951 220 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 220 T C 2.083 176.748 174.700 -0.058 0.000 1.073 220 T CA 2.020 64.095 62.100 -0.041 0.000 1.134 220 T CB -0.364 68.473 68.868 -0.053 0.000 0.884 220 T HN 0.429 nan 8.240 nan 0.000 0.479 221 S N 0.064 115.739 115.700 -0.041 0.000 2.357 221 S HA -0.012 4.458 4.470 -0.001 0.000 0.221 221 S C 1.904 176.525 174.600 0.035 0.000 1.031 221 S CA 1.076 59.265 58.200 -0.019 0.000 0.982 221 S CB -0.613 62.596 63.200 0.015 0.000 0.853 221 S HN 0.458 nan 8.310 nan 0.000 0.458 222 L N 1.654 122.889 121.223 0.019 0.000 2.013 222 L HA -0.046 4.294 4.340 -0.001 0.000 0.212 222 L C 2.207 179.086 176.870 0.016 0.000 1.073 222 L CA 1.939 56.789 54.840 0.016 0.000 0.753 222 L CB -0.979 41.075 42.059 -0.009 0.000 0.890 222 L HN 0.476 nan 8.230 nan 0.000 0.432 223 L N -0.528 120.699 121.223 0.006 0.000 2.056 223 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 223 L C 2.491 179.383 176.870 0.036 0.000 1.078 223 L CA 1.971 56.821 54.840 0.017 0.000 0.749 223 L CB -0.912 41.158 42.059 0.018 0.000 0.901 223 L HN 0.288 nan 8.230 nan 0.000 0.433 224 A N 0.595 123.415 122.820 0.001 0.000 1.865 224 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 224 A C 2.278 179.997 177.584 0.224 0.000 1.191 224 A CA 2.380 54.404 52.037 -0.022 0.000 0.623 224 A CB -0.735 18.033 19.000 -0.386 0.000 0.826 224 A HN 0.659 nan 8.150 nan 0.000 0.444 225 K N -1.030 119.572 120.400 0.337 0.000 2.097 225 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 225 K C 1.632 178.305 176.600 0.122 0.000 1.050 225 K CA 1.787 58.242 56.287 0.280 0.000 0.938 225 K CB -0.963 31.652 32.500 0.192 0.000 0.718 225 K HN 0.342 nan 8.250 nan 0.000 0.442 226 T N 1.416 116.011 114.554 0.067 0.000 2.881 226 T HA -0.041 4.308 4.350 -0.001 0.000 0.270 226 T C 1.536 176.297 174.700 0.102 0.000 1.068 226 T CA 0.687 62.794 62.100 0.011 0.000 1.131 226 T CB -0.025 68.777 68.868 -0.110 0.000 0.871 226 T HN 0.024 nan 8.240 nan 0.000 0.479 227 L N 0.893 122.191 121.223 0.126 0.000 2.446 227 L HA 0.309 4.649 4.340 -0.001 0.000 0.219 227 L C 0.407 177.352 176.870 0.126 0.000 1.116 227 L CA 0.559 55.481 54.840 0.137 0.000 0.844 227 L CB -1.421 40.709 42.059 0.118 0.000 0.970 227 L HN 0.289 nan 8.230 nan 0.000 0.457 228 N N -0.954 117.830 118.700 0.141 0.000 2.740 228 N HA -0.198 4.542 4.740 -0.001 0.000 0.248 228 N C 0.372 175.971 175.510 0.148 0.000 1.062 228 N CA 0.801 53.929 53.050 0.130 0.000 0.704 228 N CB -1.237 37.292 38.487 0.070 0.000 0.968 228 N HN 0.331 nan 8.380 nan 0.000 0.547 229 S N -0.554 115.268 115.700 0.203 0.000 2.580 229 S HA 0.075 4.544 4.470 -0.001 0.000 0.266 229 S C 0.905 175.623 174.600 0.196 0.000 1.354 229 S CA 0.127 58.430 58.200 0.171 0.000 1.008 229 S CB 0.691 63.960 63.200 0.115 0.000 0.898 229 S HN 0.254 nan 8.310 nan 0.000 0.555 230 D N 0.164 120.613 120.400 0.082 0.000 2.333 230 D HA 0.233 4.873 4.640 -0.001 0.000 0.208 230 D C -0.880 175.150 176.300 -0.449 0.000 0.984 230 D CA 0.900 54.802 54.000 -0.164 0.000 0.873 230 D CB 0.153 40.834 40.800 -0.198 0.000 0.935 230 D HN 0.512 nan 8.370 nan 0.000 0.521 231 Y N -0.403 120.002 120.300 0.175 0.000 2.480 231 Y HA 0.348 4.896 4.550 -0.003 0.000 0.329 231 Y C -1.188 174.604 175.900 -0.181 0.000 1.127 231 Y CA -1.359 56.783 58.100 0.069 0.000 1.037 231 Y CB 1.434 39.902 38.460 0.012 0.000 1.320 231 Y HN -0.284 nan 8.280 nan 0.000 0.446 232 L N 5.155 126.238 121.223 -0.233 0.000 2.313 232 L HA 0.775 5.115 4.340 -0.001 0.000 0.283 232 L C -1.061 175.695 176.870 -0.190 0.000 1.013 232 L CA -0.747 53.799 54.840 -0.490 0.000 0.816 232 L CB 1.442 42.834 42.059 -1.112 0.000 1.236 232 L HN 0.785 nan 8.230 nan 0.000 0.419 233 M N 6.208 125.716 119.600 -0.153 0.000 2.204 233 M HA 0.583 5.062 4.480 -0.001 0.000 0.293 233 M C -1.935 174.304 176.300 -0.102 0.000 0.994 233 M CA -0.358 54.879 55.300 -0.106 0.000 0.925 233 M CB 1.454 33.987 32.600 -0.112 0.000 1.577 233 M HN 0.641 nan 8.290 nan 0.000 0.439 234 I N 5.709 126.228 120.570 -0.086 0.000 2.378 234 I HA 0.406 4.575 4.170 -0.001 0.000 0.291 234 I C -0.762 175.318 176.117 -0.061 0.000 0.992 234 I CA -0.529 60.727 61.300 -0.074 0.000 1.154 234 I CB 1.700 39.658 38.000 -0.070 0.000 1.315 234 I HN 0.691 nan 8.210 nan 0.000 0.448 235 L N 5.546 126.736 121.223 -0.055 0.000 2.387 235 L HA 0.741 5.080 4.340 -0.001 0.000 0.266 235 L C 0.432 177.280 176.870 -0.037 0.000 1.059 235 L CA -0.376 54.435 54.840 -0.047 0.000 0.801 235 L CB 1.643 43.674 42.059 -0.046 0.000 1.223 235 L HN 0.689 nan 8.230 nan 0.000 0.456 236 T N -4.520 110.016 114.554 -0.031 0.000 2.618 236 T HA 0.265 4.615 4.350 -0.001 0.000 0.293 236 T C -0.097 174.591 174.700 -0.019 0.000 1.093 236 T CA -0.438 61.648 62.100 -0.022 0.000 1.061 236 T CB 1.442 70.299 68.868 -0.018 0.000 1.498 236 T HN 0.650 nan 8.240 nan 0.000 0.494 237 D N 0.062 120.454 120.400 -0.013 0.000 2.338 237 D HA 0.059 4.698 4.640 -0.001 0.000 0.224 237 D C 1.196 177.490 176.300 -0.010 0.000 0.967 237 D CA 0.591 54.583 54.000 -0.012 0.000 0.896 237 D CB -0.248 40.546 40.800 -0.010 0.000 1.028 237 D HN 0.537 nan 8.370 nan 0.000 0.493 238 V N 1.568 121.478 119.914 -0.005 0.000 2.408 238 V HA 0.262 4.381 4.120 -0.001 0.000 0.267 238 V C 0.155 176.249 176.094 -0.001 0.000 1.047 238 V CA -0.848 61.452 62.300 0.000 0.000 0.937 238 V CB 0.634 32.462 31.823 0.009 0.000 0.999 238 V HN 0.100 nan 8.190 nan 0.000 0.472 239 L N 6.824 128.046 121.223 -0.001 0.000 2.456 239 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 239 L C 0.746 177.621 176.870 0.009 0.000 1.189 239 L CA 0.591 55.430 54.840 -0.002 0.000 0.846 239 L CB 0.043 42.099 42.059 -0.003 0.000 1.111 239 L HN 1.176 nan 8.230 nan 0.000 0.475 240 N N 0.805 119.509 118.700 0.006 0.000 6.746 240 N HA -0.180 4.559 4.740 -0.001 0.000 0.415 240 N C -0.951 174.584 175.510 0.041 0.000 0.941 240 N CA 1.049 54.111 53.050 0.020 0.000 1.510 240 N CB -0.427 38.079 38.487 0.030 0.000 0.796 240 N HN 0.849 nan 8.380 nan 0.000 0.371 241 A N -1.203 121.664 122.820 0.077 0.000 2.437 241 A HA 0.944 5.263 4.320 -0.001 0.000 0.288 241 A C -0.380 177.327 177.584 0.205 0.000 1.201 241 A CA 0.119 52.255 52.037 0.165 0.000 0.795 241 A CB 0.823 19.938 19.000 0.192 0.000 1.359 241 A HN 1.485 nan 8.150 nan 0.000 0.435 251 R N 1.728 122.245 120.500 0.029 0.000 3.233 251 R HA 0.134 4.473 4.340 -0.001 0.000 0.301 251 R C -1.857 174.470 176.300 0.045 0.000 1.018 251 R CA -0.442 55.678 56.100 0.033 0.000 0.989 251 R CB 0.334 30.654 30.300 0.033 0.000 1.393 251 R HN 0.234 nan 8.270 nan 0.000 0.370 252 K N 3.392 123.816 120.400 0.039 0.000 2.350 252 K HA 0.256 4.576 4.320 -0.001 0.000 0.279 252 K C -0.177 176.452 176.600 0.049 0.000 1.027 252 K CA -0.047 56.268 56.287 0.047 0.000 0.969 252 K CB 0.646 33.166 32.500 0.034 0.000 0.954 252 K HN 0.347 nan 8.250 nan 0.000 0.474 253 L N 4.216 125.478 121.223 0.065 0.000 2.282 253 L HA 0.188 4.528 4.340 -0.001 0.000 0.287 253 L C 0.330 177.225 176.870 0.041 0.000 1.075 253 L CA -0.562 54.315 54.840 0.063 0.000 0.839 253 L CB 0.168 42.286 42.059 0.099 0.000 1.219 253 L HN 0.540 nan 8.230 nan 0.000 0.434 254 E N 2.145 122.363 120.200 0.031 0.000 2.302 254 E HA 0.106 4.455 4.350 -0.001 0.000 0.255 254 E C -0.168 176.446 176.600 0.023 0.000 1.099 254 E CA -0.983 55.430 56.400 0.022 0.000 0.929 254 E CB 0.524 30.234 29.700 0.018 0.000 1.203 254 E HN 0.500 nan 8.360 nan 0.000 0.459 255 E N 1.189 121.401 120.200 0.021 0.000 3.695 255 E HA -0.144 4.205 4.350 -0.001 0.000 0.267 255 E C -0.621 175.993 176.600 0.023 0.000 0.810 255 E CA 0.416 56.830 56.400 0.024 0.000 0.975 255 E CB -0.727 28.987 29.700 0.023 0.000 0.880 255 E HN 0.399 nan 8.360 nan 0.000 0.570 256 I N 0.888 121.472 120.570 0.024 0.000 3.074 256 I HA 0.485 4.655 4.170 -0.001 0.000 0.310 256 I C -0.563 175.565 176.117 0.020 0.000 1.153 256 I CA -1.666 59.647 61.300 0.021 0.000 0.993 256 I CB 1.749 39.763 38.000 0.023 0.000 1.237 256 I HN 0.188 nan 8.210 nan 0.000 0.443 257 K N 1.301 121.710 120.400 0.015 0.000 2.138 257 K HA 0.282 4.602 4.320 -0.001 0.000 0.251 257 K C 0.550 177.155 176.600 0.010 0.000 1.015 257 K CA -0.572 55.721 56.287 0.011 0.000 0.917 257 K CB 0.980 33.484 32.500 0.006 0.000 1.021 257 K HN 0.544 nan 8.250 nan 0.000 0.485 258 L N 1.166 122.391 121.223 0.005 0.000 1.952 258 L HA -0.328 4.011 4.340 -0.001 0.000 0.231 258 L C 2.210 179.082 176.870 0.005 0.000 1.088 258 L CA 2.121 56.963 54.840 0.002 0.000 0.802 258 L CB -0.748 41.306 42.059 -0.008 0.000 0.903 258 L HN 0.791 nan 8.230 nan 0.000 0.439 259 S N -1.451 114.250 115.700 0.001 0.000 2.465 259 S HA -0.245 4.224 4.470 -0.001 0.000 0.241 259 S C 1.892 176.495 174.600 0.005 0.000 1.000 259 S CA 1.456 59.657 58.200 0.002 0.000 0.964 259 S CB -0.457 62.742 63.200 -0.001 0.000 0.763 259 S HN 0.534 nan 8.310 nan 0.000 0.512 260 E N 0.098 120.301 120.200 0.006 0.000 2.031 260 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 260 E C 1.741 178.351 176.600 0.017 0.000 0.994 260 E CA 1.753 58.157 56.400 0.006 0.000 0.800 260 E CB -0.152 29.552 29.700 0.006 0.000 0.752 260 E HN 0.696 nan 8.360 nan 0.000 0.447 261 I N 0.644 121.234 120.570 0.033 0.000 2.286 261 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 261 I C 2.439 178.606 176.117 0.083 0.000 1.104 261 I CA 0.760 62.103 61.300 0.072 0.000 1.397 261 I CB -0.602 37.425 38.000 0.044 0.000 1.072 261 I HN 0.133 nan 8.210 nan 0.000 0.417 262 L N 1.088 122.337 121.223 0.043 0.000 1.978 262 L HA -0.342 3.998 4.340 -0.001 0.000 0.218 262 L C 2.758 179.655 176.870 0.045 0.000 1.075 262 L CA 2.333 57.197 54.840 0.040 0.000 0.767 262 L CB -0.498 41.572 42.059 0.019 0.000 0.890 262 L HN 0.414 nan 8.230 nan 0.000 0.434 263 A N -1.103 121.730 122.820 0.022 0.000 1.969 263 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 263 A C 2.009 179.580 177.584 -0.022 0.000 1.169 263 A CA 1.220 53.260 52.037 0.004 0.000 0.635 263 A CB -0.506 18.490 19.000 -0.006 0.000 0.810 263 A HN 0.425 nan 8.150 nan 0.000 0.445 264 L N 0.162 121.364 121.223 -0.034 0.000 2.217 264 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 264 L C 2.217 179.021 176.870 -0.109 0.000 1.107 264 L CA 2.167 56.908 54.840 -0.165 0.000 0.783 264 L CB -0.525 41.433 42.059 -0.168 0.000 0.919 264 L HN 0.629 nan 8.230 nan 0.000 0.442 265 E N -0.402 119.900 120.200 0.171 0.000 2.153 265 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 265 E C 1.875 178.563 176.600 0.147 0.000 0.988 265 E CA 1.259 57.850 56.400 0.320 0.000 0.811 265 E CB 0.085 29.959 29.700 0.290 0.000 0.746 265 E HN 0.512 nan 8.360 nan 0.000 0.466 266 K N 0.411 120.853 120.400 0.071 0.000 2.155 266 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 266 K C 1.365 177.994 176.600 0.048 0.000 1.052 266 K CA 1.200 57.517 56.287 0.051 0.000 0.948 266 K CB 0.139 32.657 32.500 0.030 0.000 0.728 266 K HN 0.117 nan 8.250 nan 0.000 0.448 267 D N 0.022 120.447 120.400 0.041 0.000 2.392 267 D HA -0.036 4.603 4.640 -0.001 0.000 0.228 267 D C 1.199 177.593 176.300 0.156 0.000 1.003 267 D CA 1.128 55.191 54.000 0.104 0.000 0.917 267 D CB 0.231 41.110 40.800 0.132 0.000 0.890 267 D HN 0.458 nan 8.370 nan 0.000 0.532 268 G N 0.551 109.419 108.800 0.114 0.000 2.217 268 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.246 268 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.246 268 G C 0.917 175.812 174.900 -0.007 0.000 0.990 268 G CA 0.319 45.449 45.100 0.050 0.000 0.627 268 G HN 0.374 nan 8.290 nan 0.000 0.522 269 H N -0.275 118.616 119.070 -0.298 0.000 2.437 269 H HA 0.040 4.600 4.556 0.006 0.000 0.296 269 H C 1.291 176.277 175.328 -0.570 0.000 1.121 269 H CA 1.924 57.628 56.048 -0.573 0.000 1.255 269 H CB -0.253 28.912 29.762 -0.994 0.000 1.366 269 H HN 0.568 nan 8.280 nan 0.000 0.512 274 S N -0.512 115.211 115.700 0.039 0.000 4.105 274 S HA -0.312 4.157 4.470 -0.001 0.000 0.539 274 S C 1.663 176.283 174.600 0.033 0.000 1.658 274 S CA 2.226 60.446 58.200 0.033 0.000 3.958 274 S CB -1.100 62.121 63.200 0.035 0.000 1.434 274 S HN 1.345 nan 8.310 nan 0.000 0.537 275 M N 2.098 121.721 119.600 0.039 0.000 3.681 275 M HA 0.177 4.657 4.480 -0.001 0.000 0.168 275 M C 1.167 177.427 176.300 -0.066 0.000 1.760 275 M CA 1.044 56.329 55.300 -0.025 0.000 1.794 275 M CB -1.876 30.695 32.600 -0.048 0.000 1.279 275 M HN 0.649 nan 8.290 nan 0.000 0.519 276 G N 1.289 110.078 108.800 -0.018 0.000 2.709 276 G HA2 0.168 4.127 3.960 -0.001 0.000 0.197 276 G HA3 0.168 4.127 3.960 -0.001 0.000 0.197 276 G C -1.331 173.557 174.900 -0.020 0.000 1.111 276 G CA 0.173 45.295 45.100 0.037 0.000 0.716 276 G HN 0.452 nan 8.290 nan 0.000 0.754 277 P HA 0.287 nan 4.420 nan 0.000 0.268 277 P C 1.125 178.393 177.300 -0.054 0.000 1.248 277 P CA 0.409 63.491 63.100 -0.030 0.000 0.851 277 P CB 0.949 32.638 31.700 -0.018 0.000 1.238 278 K N 0.097 120.450 120.400 -0.079 0.000 1.991 278 K HA -0.013 4.307 4.320 -0.001 0.000 0.207 278 K C 2.045 178.559 176.600 -0.143 0.000 1.045 278 K CA 0.984 57.211 56.287 -0.100 0.000 0.937 278 K CB -0.936 31.505 32.500 -0.098 0.000 0.720 278 K HN -0.203 nan 8.250 nan 0.000 0.438 279 V N 1.526 121.286 119.914 -0.257 0.000 2.392 279 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 279 V C 2.386 178.384 176.094 -0.161 0.000 1.059 279 V CA 1.916 64.026 62.300 -0.317 0.000 1.051 279 V CB -0.412 30.985 31.823 -0.711 0.000 0.658 279 V HN 0.274 nan 8.190 nan 0.000 0.455 280 R N 0.767 121.199 120.500 -0.113 0.000 2.073 280 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 280 R C 2.150 178.436 176.300 -0.024 0.000 1.134 280 R CA 2.094 58.166 56.100 -0.047 0.000 0.952 280 R CB -0.837 29.448 30.300 -0.025 0.000 0.850 280 R HN 0.439 nan 8.270 nan 0.000 0.433 281 A N 0.155 122.958 122.820 -0.029 0.000 1.898 281 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 281 A C 2.375 179.978 177.584 0.031 0.000 1.181 281 A CA 1.561 53.597 52.037 -0.002 0.000 0.620 281 A CB -1.010 17.977 19.000 -0.022 0.000 0.819 281 A HN 0.508 nan 8.150 nan 0.000 0.442 282 A N -0.078 122.743 122.820 0.003 0.000 1.898 282 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 282 A C 2.106 179.741 177.584 0.085 0.000 1.181 282 A CA 1.445 53.508 52.037 0.045 0.000 0.620 282 A CB -0.620 18.374 19.000 -0.010 0.000 0.819 282 A HN 0.467 nan 8.150 nan 0.000 0.442 283 I N -0.212 120.373 120.570 0.024 0.000 2.194 283 I HA -0.308 3.862 4.170 -0.001 0.000 0.246 283 I C 2.525 178.663 176.117 0.035 0.000 1.093 283 I CA 1.786 63.098 61.300 0.020 0.000 1.355 283 I CB -0.299 37.698 38.000 -0.004 0.000 1.046 283 I HN 0.448 nan 8.210 nan 0.000 0.413 284 E N -0.200 120.029 120.200 0.049 0.000 2.150 284 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 284 E C 1.991 178.637 176.600 0.076 0.000 0.985 284 E CA 1.224 57.653 56.400 0.048 0.000 0.814 284 E CB -0.095 29.632 29.700 0.045 0.000 0.752 284 E HN 0.472 nan 8.360 nan 0.000 0.466 285 F N 1.200 121.136 119.950 -0.024 0.000 2.149 285 F HA -0.088 4.438 4.527 -0.002 0.000 0.294 285 F C 2.318 178.105 175.800 -0.021 0.000 1.095 285 F CA 1.324 59.312 58.000 -0.021 0.000 1.276 285 F CB -0.324 38.666 39.000 -0.016 0.000 1.023 285 F HN -0.189 nan 8.300 nan 0.000 0.480 286 T N -0.023 114.500 114.554 -0.051 0.000 2.904 286 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 286 T C 1.865 176.467 174.700 -0.164 0.000 1.059 286 T CA 1.454 63.463 62.100 -0.151 0.000 1.137 286 T CB -0.270 68.620 68.868 0.037 0.000 0.879 286 T HN 0.406 nan 8.240 nan 0.000 0.467 287 Q N 0.301 120.043 119.800 -0.097 0.000 2.167 287 Q HA 0.023 4.362 4.340 -0.001 0.000 0.202 287 Q C 2.219 178.149 176.000 -0.117 0.000 0.970 287 Q CA 1.212 56.965 55.803 -0.083 0.000 0.855 287 Q CB -0.127 28.586 28.738 -0.042 0.000 0.911 287 Q HN 0.527 nan 8.270 nan 0.000 0.438 288 A N -0.303 122.422 122.820 -0.159 0.000 2.030 288 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 288 A C 1.857 179.313 177.584 -0.213 0.000 1.164 288 A CA 1.327 53.273 52.037 -0.151 0.000 0.697 288 A CB 0.033 18.969 19.000 -0.106 0.000 0.827 288 A HN 0.518 nan 8.150 nan 0.000 0.457 289 T N -6.730 107.605 114.554 -0.365 0.000 3.016 289 T HA 0.416 4.766 4.350 -0.001 0.000 0.271 289 T C 1.448 175.934 174.700 -0.357 0.000 0.968 289 T CA 1.109 62.960 62.100 -0.414 0.000 0.891 289 T CB 0.281 68.692 68.868 -0.762 0.000 1.149 289 T HN 1.635 nan 8.240 nan 0.000 0.524 290 G N 2.294 110.907 108.800 -0.311 0.000 2.257 290 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 290 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 290 G C 0.250 175.032 174.900 -0.197 0.000 0.984 290 G CA 0.628 45.607 45.100 -0.202 0.000 0.626 290 G HN 0.681 nan 8.290 nan 0.000 0.540 291 K N 0.568 120.782 120.400 -0.311 0.000 2.120 291 K HA 0.516 4.835 4.320 -0.001 0.000 0.245 291 K C 1.081 177.695 176.600 0.024 0.000 1.024 291 K CA -0.082 56.108 56.287 -0.161 0.000 0.906 291 K CB 0.536 32.967 32.500 -0.115 0.000 1.051 291 K HN 0.633 nan 8.250 nan 0.000 0.491 292 M N -0.960 118.726 119.600 0.142 0.000 2.342 292 M HA 0.295 4.775 4.480 -0.001 0.000 0.332 292 M C -0.373 176.129 176.300 0.337 0.000 1.166 292 M CA 0.047 55.475 55.300 0.213 0.000 1.086 292 M CB 1.443 34.164 32.600 0.202 0.000 1.541 292 M HN 0.439 nan 8.290 nan 0.000 0.462 293 S N 2.732 118.576 115.700 0.240 0.000 2.526 293 S HA 0.832 5.301 4.470 -0.001 0.000 0.293 293 S C -0.759 173.887 174.600 0.075 0.000 1.092 293 S CA -0.872 57.426 58.200 0.164 0.000 0.980 293 S CB 1.157 64.468 63.200 0.185 0.000 1.048 293 S HN 0.742 nan 8.310 nan 0.000 0.483 294 I N 1.954 122.536 120.570 0.020 0.000 2.545 294 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 294 I C -1.377 174.717 176.117 -0.039 0.000 1.040 294 I CA -0.932 60.362 61.300 -0.010 0.000 1.068 294 I CB 1.818 39.798 38.000 -0.033 0.000 1.251 294 I HN 0.542 nan 8.210 nan 0.000 0.424 295 I N 4.979 125.526 120.570 -0.038 0.000 2.406 295 I HA 0.590 4.759 4.170 -0.001 0.000 0.290 295 I C -0.397 175.698 176.117 -0.036 0.000 0.999 295 I CA 0.061 61.334 61.300 -0.045 0.000 1.124 295 I CB 2.052 40.022 38.000 -0.051 0.000 1.289 295 I HN 0.547 nan 8.210 nan 0.000 0.441 296 T N 1.586 116.116 114.554 -0.040 0.000 2.889 296 T HA 0.435 4.784 4.350 -0.001 0.000 0.315 296 T C -0.283 174.397 174.700 -0.033 0.000 1.291 296 T CA -1.047 61.032 62.100 -0.035 0.000 1.028 296 T CB 1.519 70.359 68.868 -0.046 0.000 1.235 296 T HN 0.588 nan 8.240 nan 0.000 0.491 297 S N 1.217 116.901 115.700 -0.026 0.000 2.576 297 S HA 0.154 4.623 4.470 -0.001 0.000 0.272 297 S C 1.443 176.024 174.600 -0.031 0.000 1.352 297 S CA -0.664 57.522 58.200 -0.024 0.000 1.021 297 S CB 0.194 63.383 63.200 -0.019 0.000 0.887 297 S HN 0.673 nan 8.310 nan 0.000 0.542 298 L N 2.981 124.186 121.223 -0.029 0.000 1.978 298 L HA -0.172 4.168 4.340 -0.001 0.000 0.218 298 L C 2.745 179.597 176.870 -0.030 0.000 1.075 298 L CA 2.841 57.663 54.840 -0.031 0.000 0.767 298 L CB -1.907 40.137 42.059 -0.026 0.000 0.890 298 L HN 1.058 nan 8.230 nan 0.000 0.434 299 S N -1.124 114.562 115.700 -0.024 0.000 2.389 299 S HA -0.302 4.168 4.470 -0.001 0.000 0.229 299 S C 1.776 176.359 174.600 -0.029 0.000 1.048 299 S CA 2.071 60.259 58.200 -0.021 0.000 1.117 299 S CB -2.083 61.107 63.200 -0.016 0.000 1.020 299 S HN 0.701 nan 8.310 nan 0.000 0.430 300 T N 0.053 114.588 114.554 -0.031 0.000 3.320 300 T HA 0.467 4.816 4.350 -0.001 0.000 0.258 300 T C 1.511 176.178 174.700 -0.054 0.000 1.176 300 T CA 0.605 62.683 62.100 -0.036 0.000 1.037 300 T CB -0.565 68.285 68.868 -0.030 0.000 0.958 300 T HN 0.568 nan 8.240 nan 0.000 0.545 301 A N 2.215 124.998 122.820 -0.063 0.000 1.845 301 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 301 A C 2.633 180.140 177.584 -0.129 0.000 1.195 301 A CA 1.800 53.782 52.037 -0.093 0.000 0.616 301 A CB -1.202 17.744 19.000 -0.089 0.000 0.832 301 A HN 0.687 nan 8.150 nan 0.000 0.443 302 V N -0.894 118.950 119.914 -0.117 0.000 2.453 302 V HA -0.275 3.844 4.120 -0.001 0.000 0.252 302 V C 1.806 177.827 176.094 -0.122 0.000 1.068 302 V CA 2.366 64.583 62.300 -0.138 0.000 1.070 302 V CB -1.139 30.632 31.823 -0.088 0.000 0.664 302 V HN 0.425 nan 8.190 nan 0.000 0.461 303 D N 1.239 121.587 120.400 -0.086 0.000 2.117 303 D HA -0.029 4.611 4.640 -0.001 0.000 0.198 303 D C 2.328 178.582 176.300 -0.076 0.000 0.982 303 D CA 1.822 55.783 54.000 -0.065 0.000 0.828 303 D CB -0.315 40.458 40.800 -0.045 0.000 0.967 303 D HN 0.548 nan 8.370 nan 0.000 0.464 304 A N 0.561 123.325 122.820 -0.093 0.000 1.972 304 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 304 A C 1.971 179.467 177.584 -0.147 0.000 1.169 304 A CA 0.843 52.822 52.037 -0.097 0.000 0.635 304 A CB -0.404 18.539 19.000 -0.095 0.000 0.810 304 A HN 0.172 nan 8.150 nan 0.000 0.446 305 L N -0.171 120.916 121.223 -0.227 0.000 2.599 305 L HA 0.125 4.464 4.340 -0.001 0.000 0.230 305 L C 1.216 177.955 176.870 -0.219 0.000 1.141 305 L CA 1.082 55.699 54.840 -0.372 0.000 0.877 305 L CB -0.973 40.729 42.059 -0.595 0.000 1.009 305 L HN 0.456 nan 8.230 nan 0.000 0.447 306 N N -0.992 117.643 118.700 -0.110 0.000 2.322 306 N HA 0.199 4.939 4.740 -0.001 0.000 0.181 306 N C 0.525 176.027 175.510 -0.013 0.000 1.088 306 N CA 0.466 53.497 53.050 -0.032 0.000 0.885 306 N CB 0.404 38.879 38.487 -0.019 0.000 1.013 306 N HN 0.230 nan 8.380 nan 0.000 0.472 307 G N 1.777 110.562 108.800 -0.026 0.000 2.545 307 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.279 307 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.279 307 G C 0.098 174.995 174.900 -0.004 0.000 1.131 307 G CA -0.108 44.989 45.100 -0.004 0.000 1.100 307 G HN 0.180 nan 8.290 nan 0.000 0.525 308 K N -0.989 119.403 120.400 -0.014 0.000 2.586 308 K HA 0.517 4.836 4.320 -0.001 0.000 0.198 308 K C 0.562 177.154 176.600 -0.012 0.000 1.170 308 K CA 0.684 56.965 56.287 -0.011 0.000 1.069 308 K CB 0.236 32.727 32.500 -0.015 0.000 0.944 308 K HN 1.564 nan 8.250 nan 0.000 0.572 309 C N -4.641 114.651 119.300 -0.013 0.000 2.935 309 C HA 0.671 5.130 4.460 -0.001 0.000 0.299 309 C C 0.257 175.238 174.990 -0.014 0.000 1.294 309 C CA -0.767 58.244 59.018 -0.012 0.000 1.216 309 C CB 0.081 27.812 27.740 -0.016 0.000 1.330 309 C HN 0.715 nan 8.230 nan 0.000 0.437 310 G N 0.428 109.222 108.800 -0.011 0.000 2.819 310 G HA2 0.287 4.247 3.960 -0.001 0.000 0.682 310 G HA3 0.287 4.247 3.960 -0.001 0.000 0.682 310 G C -0.476 174.422 174.900 -0.003 0.000 1.481 310 G CA -0.064 45.029 45.100 -0.012 0.000 0.904 310 G HN 2.157 nan 8.290 nan 0.000 0.563 311 T N 2.150 116.702 114.554 -0.003 0.000 2.738 311 T HA 0.482 4.831 4.350 -0.001 0.000 0.294 311 T C 0.817 175.521 174.700 0.006 0.000 0.914 311 T CA 0.045 62.147 62.100 0.003 0.000 1.052 311 T CB 0.074 68.939 68.868 -0.005 0.000 0.897 311 T HN 0.598 nan 8.240 nan 0.000 0.522 312 R N 4.007 124.518 120.500 0.019 0.000 2.477 312 R HA 0.368 4.707 4.340 -0.001 0.000 0.285 312 R C 0.370 176.697 176.300 0.044 0.000 1.415 312 R CA -0.600 55.523 56.100 0.038 0.000 1.446 312 R CB 0.402 30.727 30.300 0.042 0.000 1.110 312 R HN 0.664 nan 8.270 nan 0.000 0.590 313 I N 1.444 122.039 120.570 0.041 0.000 2.588 313 I HA 0.339 4.508 4.170 -0.001 0.000 0.283 313 I C 0.041 176.186 176.117 0.046 0.000 1.119 313 I CA -0.255 61.066 61.300 0.036 0.000 1.419 313 I CB 0.526 38.539 38.000 0.020 0.000 1.394 313 I HN 0.468 nan 8.210 nan 0.000 0.562 314 I N 2.612 123.201 120.570 0.031 0.000 3.067 314 I HA 0.437 4.606 4.170 -0.001 0.000 0.312 314 I C 1.054 177.174 176.117 0.005 0.000 1.073 314 I CA -1.208 60.108 61.300 0.026 0.000 1.016 314 I CB 1.584 39.603 38.000 0.030 0.000 1.227 314 I HN 0.699 nan 8.210 nan 0.000 0.456 315 K N 0.223 120.619 120.400 -0.007 0.000 2.097 315 K HA -0.296 4.023 4.320 -0.001 0.000 0.223 315 K C -0.032 176.554 176.600 -0.022 0.000 1.049 315 K CA 2.721 58.992 56.287 -0.026 0.000 0.956 315 K CB -0.116 32.369 32.500 -0.026 0.000 0.746 315 K HN 0.922 nan 8.250 nan 0.000 0.461 316 D N 0.000 120.393 120.400 -0.012 0.000 6.856 316 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 316 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 316 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683