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 2j03_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.342 177.300 0.070 0.000 1.155 2 P CA 0.000 63.140 63.100 0.066 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 L N 0.550 121.818 121.223 0.075 0.000 5.241 3 L HA 0.287 4.627 4.340 -0.000 0.000 0.532 3 L C -2.062 174.853 176.870 0.075 0.000 0.806 3 L CA 1.120 56.006 54.840 0.077 0.000 2.131 3 L CB 0.005 42.097 42.059 0.055 0.000 1.673 3 L HN 0.255 nan 8.230 nan 0.000 0.564 4 D N -1.005 119.436 120.400 0.068 0.000 2.705 4 D HA 0.259 4.899 4.640 -0.000 0.000 0.211 4 D C -1.557 174.747 176.300 0.005 0.000 0.890 4 D CA -0.107 53.910 54.000 0.027 0.000 0.952 4 D CB 0.014 40.828 40.800 0.022 0.000 4.152 4 D HN -0.083 nan 8.370 nan 0.000 0.479 5 V N 0.775 120.662 119.914 -0.045 0.000 3.114 5 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 5 V C 1.892 177.946 176.094 -0.066 0.000 1.168 5 V CA -0.316 61.968 62.300 -0.026 0.000 1.015 5 V CB 1.155 32.992 31.823 0.024 0.000 1.050 5 V HN 1.004 nan 8.190 nan 0.000 0.433 6 A N 1.125 123.924 122.820 -0.034 0.000 1.957 6 A HA -0.254 4.066 4.320 -0.000 0.000 0.224 6 A C 1.877 179.423 177.584 -0.063 0.000 1.287 6 A CA 2.857 54.873 52.037 -0.036 0.000 0.682 6 A CB -0.812 18.176 19.000 -0.020 0.000 0.833 6 A HN 0.835 nan 8.150 nan 0.000 0.482 7 L N -0.738 120.443 121.223 -0.071 0.000 1.921 7 L HA -0.254 4.086 4.340 -0.000 0.000 0.219 7 L C 2.708 179.389 176.870 -0.315 0.000 1.081 7 L CA 2.489 57.269 54.840 -0.099 0.000 0.771 7 L CB -0.444 41.632 42.059 0.028 0.000 0.888 7 L HN 0.612 nan 8.230 nan 0.000 0.433 8 K N -0.160 119.817 120.400 -0.705 0.000 2.089 8 K HA -0.307 4.013 4.320 -0.000 0.000 0.210 8 K C 2.248 178.639 176.600 -0.348 0.000 1.048 8 K CA 2.019 57.680 56.287 -1.043 0.000 0.926 8 K CB -0.252 31.464 32.500 -1.306 0.000 0.714 8 K HN 0.255 nan 8.250 nan 0.000 0.448 9 R N 1.020 121.419 120.500 -0.168 0.000 2.113 9 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 9 R C 1.533 177.840 176.300 0.011 0.000 1.129 9 R CA 2.144 58.242 56.100 -0.004 0.000 0.915 9 R CB -0.128 30.160 30.300 -0.021 0.000 0.837 9 R HN 0.119 nan 8.270 nan 0.000 0.430 10 K N -0.104 120.284 120.400 -0.022 0.000 2.632 10 K HA -0.134 4.186 4.320 -0.000 0.000 0.196 10 K C 0.957 177.574 176.600 0.028 0.000 1.023 10 K CA 0.195 56.483 56.287 0.002 0.000 1.098 10 K CB 0.057 32.557 32.500 0.000 0.000 0.862 10 K HN 0.352 nan 8.250 nan 0.000 0.504 11 Y N -0.786 119.394 120.300 -0.199 0.000 2.353 11 Y HA -0.028 4.522 4.550 -0.000 0.000 0.294 11 Y C 1.368 177.120 175.900 -0.246 0.000 1.135 11 Y CA 0.649 58.583 58.100 -0.276 0.000 1.176 11 Y CB -0.311 37.830 38.460 -0.531 0.000 1.124 11 Y HN 0.007 nan 8.280 nan 0.000 0.537 12 Y N 1.691 121.787 120.300 -0.340 0.000 2.242 12 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 12 Y C 1.149 176.913 175.900 -0.228 0.000 1.137 12 Y CA 1.381 59.238 58.100 -0.406 0.000 1.181 12 Y CB -0.100 38.190 38.460 -0.284 0.000 0.989 12 Y HN 0.267 nan 8.280 nan 0.000 0.527 13 E N 0.296 120.505 120.200 0.016 0.000 2.989 13 E HA 0.238 4.588 4.350 -0.000 0.000 0.224 13 E C -0.116 176.484 176.600 -0.001 0.000 1.175 13 E CA 0.062 56.462 56.400 0.001 0.000 1.300 13 E CB 0.655 30.359 29.700 0.007 0.000 1.422 13 E HN 0.508 nan 8.360 nan 0.000 0.439 14 E N -0.212 119.986 120.200 -0.003 0.000 1.175 14 E HA -0.063 4.287 4.350 -0.000 0.000 0.203 14 E C 0.257 176.882 176.600 0.042 0.000 0.916 14 E CA 0.301 56.712 56.400 0.018 0.000 0.885 14 E CB 0.051 29.766 29.700 0.024 0.000 4.771 14 E HN 0.200 nan 8.360 nan 0.000 0.605 15 V N 0.951 120.896 119.914 0.052 0.000 2.693 15 V HA 0.106 4.226 4.120 -0.000 0.000 0.223 15 V C 2.020 178.160 176.094 0.075 0.000 1.131 15 V CA 1.040 63.414 62.300 0.123 0.000 1.177 15 V CB -0.544 31.482 31.823 0.339 0.000 0.852 15 V HN 0.118 nan 8.190 nan 0.000 0.507 16 R N 1.080 121.570 120.500 -0.017 0.000 2.191 16 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 16 R C 0.227 176.536 176.300 0.016 0.000 1.127 16 R CA 2.573 58.648 56.100 -0.041 0.000 0.943 16 R CB -2.515 27.667 30.300 -0.197 0.000 0.891 16 R HN 0.498 nan 8.270 nan 0.000 0.439 17 P HA -0.247 nan 4.420 nan 0.000 0.219 17 P C 1.154 178.476 177.300 0.037 0.000 1.158 17 P CA 1.745 64.852 63.100 0.012 0.000 0.895 17 P CB -0.055 31.645 31.700 0.000 0.000 0.792 18 E N 0.135 120.362 120.200 0.046 0.000 2.031 18 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 18 E C 2.142 178.785 176.600 0.072 0.000 0.994 18 E CA 1.213 57.640 56.400 0.045 0.000 0.800 18 E CB -1.319 28.408 29.700 0.046 0.000 0.752 18 E HN 0.117 nan 8.360 nan 0.000 0.447 19 L N 0.433 121.743 121.223 0.145 0.000 2.042 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 19 L C 2.363 179.420 176.870 0.311 0.000 1.076 19 L CA 1.211 56.217 54.840 0.277 0.000 0.749 19 L CB -0.447 41.858 42.059 0.409 0.000 0.893 19 L HN 0.223 nan 8.230 nan 0.000 0.432 20 I N -0.745 119.976 120.570 0.252 0.000 3.164 20 I HA -0.215 3.955 4.170 -0.000 0.000 0.278 20 I C 2.398 178.578 176.117 0.104 0.000 1.320 20 I CA 0.752 62.185 61.300 0.223 0.000 1.422 20 I CB -0.333 37.748 38.000 0.136 0.000 1.066 20 I HN 0.354 nan 8.210 nan 0.000 0.503 21 R N 0.805 121.344 120.500 0.065 0.000 2.502 21 R HA 0.094 4.434 4.340 -0.000 0.000 0.174 21 R C 2.326 178.596 176.300 -0.051 0.000 1.201 21 R CA -0.226 55.876 56.100 0.003 0.000 1.151 21 R CB -0.227 30.069 30.300 -0.007 0.000 1.202 21 R HN -0.061 nan 8.270 nan 0.000 0.509 22 R N -0.420 120.026 120.500 -0.090 0.000 2.189 22 R HA -0.194 4.146 4.340 -0.000 0.000 0.252 22 R C 1.175 177.223 176.300 -0.420 0.000 1.134 22 R CA 2.581 58.520 56.100 -0.269 0.000 0.954 22 R CB -0.249 29.876 30.300 -0.292 0.000 0.890 22 R HN 0.342 nan 8.270 nan 0.000 0.443 23 F N -1.032 118.865 119.950 -0.087 0.000 2.706 23 F HA 0.287 4.814 4.527 -0.000 0.000 0.313 23 F C 0.717 176.305 175.800 -0.352 0.000 1.096 23 F CA -0.018 57.848 58.000 -0.224 0.000 1.219 23 F CB 1.291 40.117 39.000 -0.290 0.000 1.051 23 F HN 0.247 nan 8.300 nan 0.000 0.568 24 G N 1.651 110.401 108.800 -0.082 0.000 2.292 24 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 24 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 24 G C -0.679 174.121 174.900 -0.166 0.000 0.657 24 G CA -0.181 44.875 45.100 -0.073 0.000 1.036 24 G HN 0.288 nan 8.290 nan 0.000 0.309 25 Y N 0.358 120.706 120.300 0.081 0.000 2.392 25 Y HA 0.433 4.983 4.550 -0.000 0.000 0.323 25 Y C 1.650 177.579 175.900 0.049 0.000 1.291 25 Y CA -0.542 57.598 58.100 0.067 0.000 1.345 25 Y CB 0.909 39.407 38.460 0.063 0.000 1.320 25 Y HN 0.395 nan 8.280 nan 0.000 0.518 26 Q N 0.241 120.182 119.800 0.236 0.000 2.378 26 Q HA 0.117 4.457 4.340 -0.000 0.000 0.229 26 Q C -0.406 175.676 176.000 0.136 0.000 0.882 26 Q CA 0.349 56.238 55.803 0.143 0.000 0.936 26 Q CB 0.679 29.484 28.738 0.112 0.000 1.092 26 Q HN 0.589 nan 8.270 nan 0.000 0.535 27 N N -0.362 118.435 118.700 0.161 0.000 2.264 27 N HA 0.088 4.828 4.740 -0.000 0.000 0.288 27 N C 0.820 176.352 175.510 0.037 0.000 1.094 27 N CA -0.057 53.064 53.050 0.118 0.000 0.817 27 N CB 2.193 40.782 38.487 0.169 0.000 1.604 27 N HN -0.295 nan 8.380 nan 0.000 0.473 28 V N 2.245 122.111 119.914 -0.080 0.000 2.380 28 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 28 V C 1.449 177.296 176.094 -0.413 0.000 1.063 28 V CA 1.870 63.980 62.300 -0.317 0.000 1.055 28 V CB -0.549 30.956 31.823 -0.530 0.000 0.657 28 V HN 0.693 nan 8.190 nan 0.000 0.455 29 W N -0.221 121.073 121.300 -0.009 0.000 2.678 29 W HA 0.065 4.725 4.660 -0.000 0.000 0.256 29 W C 2.367 178.858 176.519 -0.045 0.000 1.280 29 W CA 0.650 57.989 57.345 -0.011 0.000 1.345 29 W CB -0.122 29.344 29.460 0.011 0.000 1.118 29 W HN 0.218 nan 8.180 nan 0.000 0.629 30 E N 0.412 120.669 120.200 0.095 0.000 2.216 30 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 30 E C 0.563 176.977 176.600 -0.311 0.000 0.988 30 E CA 0.244 56.653 56.400 0.014 0.000 0.834 30 E CB 0.115 29.892 29.700 0.129 0.000 0.772 30 E HN -0.160 nan 8.360 nan 0.000 0.479 31 V N 3.116 122.726 119.914 -0.507 0.000 2.763 31 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 31 V C -2.068 173.814 176.094 -0.353 0.000 1.059 31 V CA -0.999 60.809 62.300 -0.821 0.000 1.138 31 V CB 0.654 32.187 31.823 -0.483 0.000 0.940 31 V HN 0.201 nan 8.190 nan 0.000 0.489 32 P HA 0.092 nan 4.420 nan 0.000 0.266 32 P C -0.574 176.784 177.300 0.097 0.000 1.186 32 P CA 0.463 63.553 63.100 -0.016 0.000 0.767 32 P CB 0.318 32.057 31.700 0.066 0.000 0.820 33 R N 2.090 122.652 120.500 0.103 0.000 2.515 33 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 33 R C -1.051 175.280 176.300 0.052 0.000 1.046 33 R CA -0.990 55.203 56.100 0.155 0.000 0.914 33 R CB 1.580 31.984 30.300 0.172 0.000 1.191 33 R HN 0.440 nan 8.270 nan 0.000 0.435 34 L N 5.151 126.363 121.223 -0.019 0.000 2.313 34 L HA 0.156 4.496 4.340 -0.000 0.000 0.282 34 L C 0.652 177.422 176.870 -0.166 0.000 1.092 34 L CA 0.631 55.387 54.840 -0.139 0.000 0.831 34 L CB 0.818 42.739 42.059 -0.231 0.000 1.159 34 L HN 0.888 nan 8.230 nan 0.000 0.442 35 E N 4.689 124.791 120.200 -0.165 0.000 2.940 35 E HA 0.029 4.379 4.350 -0.000 0.000 0.203 35 E C -0.315 176.173 176.600 -0.188 0.000 0.995 35 E CA -0.076 56.234 56.400 -0.150 0.000 1.396 35 E CB 0.503 30.179 29.700 -0.040 0.000 1.310 35 E HN 0.484 nan 8.360 nan 0.000 0.613 36 K N 1.460 121.769 120.400 -0.152 0.000 2.293 36 K HA 0.505 4.825 4.320 -0.000 0.000 0.267 36 K C -1.503 174.993 176.600 -0.172 0.000 1.010 36 K CA -0.536 55.660 56.287 -0.152 0.000 0.875 36 K CB 1.804 34.241 32.500 -0.105 0.000 1.106 36 K HN -0.048 nan 8.250 nan 0.000 0.450 37 V N 5.779 125.565 119.914 -0.213 0.000 2.357 37 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 37 V C -0.691 175.241 176.094 -0.269 0.000 1.015 37 V CA -0.813 61.349 62.300 -0.230 0.000 0.827 37 V CB 1.509 33.169 31.823 -0.271 0.000 1.018 37 V HN 0.523 nan 8.190 nan 0.000 0.432 38 V N 6.194 125.985 119.914 -0.206 0.000 2.532 38 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 38 V C -0.234 175.748 176.094 -0.186 0.000 1.041 38 V CA -0.733 61.452 62.300 -0.193 0.000 0.926 38 V CB 1.877 33.622 31.823 -0.131 0.000 0.992 38 V HN 0.788 nan 8.190 nan 0.000 0.457 39 I N 1.938 122.398 120.570 -0.184 0.000 2.436 39 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 39 I C -0.737 175.334 176.117 -0.077 0.000 1.010 39 I CA -0.234 60.995 61.300 -0.118 0.000 1.098 39 I CB 1.699 39.625 38.000 -0.123 0.000 1.266 39 I HN 0.627 nan 8.210 nan 0.000 0.434 40 N N 5.522 124.192 118.700 -0.051 0.000 2.314 40 N HA 0.370 5.110 4.740 -0.000 0.000 0.304 40 N C -1.336 174.157 175.510 -0.029 0.000 1.073 40 N CA -0.403 52.620 53.050 -0.044 0.000 0.822 40 N CB 2.006 40.464 38.487 -0.049 0.000 1.280 40 N HN 0.718 nan 8.380 nan 0.000 0.489 41 Q N 1.303 121.085 119.800 -0.029 0.000 2.256 41 Q HA 0.335 4.675 4.340 -0.000 0.000 0.257 41 Q C 0.559 176.542 176.000 -0.029 0.000 0.936 41 Q CA -0.551 55.238 55.803 -0.023 0.000 0.903 41 Q CB 1.932 30.657 28.738 -0.023 0.000 1.263 41 Q HN 0.898 nan 8.270 nan 0.000 0.440 42 G N 1.753 110.536 108.800 -0.029 0.000 2.508 42 G HA2 0.161 4.121 3.960 -0.000 0.000 0.212 42 G HA3 0.161 4.121 3.960 -0.000 0.000 0.212 42 G C -0.169 174.706 174.900 -0.042 0.000 1.206 42 G CA -0.051 45.025 45.100 -0.039 0.000 0.822 42 G HN 0.477 nan 8.290 nan 0.000 0.550 43 L N -0.551 120.649 121.223 -0.038 0.000 0.809 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.364 43 L C 1.519 178.357 176.870 -0.053 0.000 1.004 43 L CA 0.323 55.141 54.840 -0.037 0.000 1.222 43 L CB -1.226 40.816 42.059 -0.028 0.000 0.271 43 L HN 0.302 nan 8.230 nan 0.000 0.176 44 G N 0.739 109.508 108.800 -0.053 0.000 2.623 44 G HA2 0.319 4.279 3.960 -0.000 0.000 0.214 44 G HA3 0.319 4.279 3.960 -0.000 0.000 0.214 44 G C 0.447 175.319 174.900 -0.047 0.000 1.138 44 G CA 1.197 46.249 45.100 -0.080 0.000 0.794 44 G HN 0.931 nan 8.290 nan 0.000 0.535 45 E N -2.823 117.367 120.200 -0.017 0.000 2.011 45 E HA 0.508 4.858 4.350 -0.000 0.000 0.233 45 E C -0.531 176.074 176.600 0.007 0.000 1.581 45 E CA -0.034 56.371 56.400 0.008 0.000 0.998 45 E CB 0.280 30.004 29.700 0.041 0.000 1.568 45 E HN 0.561 nan 8.360 nan 0.000 0.554 46 A N -0.319 122.510 122.820 0.016 0.000 2.577 46 A HA 0.206 4.526 4.320 -0.000 0.000 0.195 46 A C 0.240 177.833 177.584 0.016 0.000 1.407 46 A CA -0.020 52.023 52.037 0.011 0.000 1.056 46 A CB -0.243 18.760 19.000 0.006 0.000 1.165 46 A HN 0.291 nan 8.150 nan 0.000 0.472 47 K N 0.909 121.325 120.400 0.027 0.000 2.251 47 K HA 0.063 4.383 4.320 -0.000 0.000 0.247 47 K C 0.637 177.249 176.600 0.020 0.000 1.098 47 K CA 0.174 56.479 56.287 0.029 0.000 0.800 47 K CB 0.123 32.651 32.500 0.046 0.000 1.086 47 K HN 0.529 nan 8.250 nan 0.000 0.520 48 E N 0.581 120.791 120.200 0.018 0.000 2.492 48 E HA -0.212 4.138 4.350 -0.000 0.000 0.266 48 E C -0.767 175.839 176.600 0.010 0.000 1.187 48 E CA 0.760 57.167 56.400 0.011 0.000 1.036 48 E CB 0.143 29.848 29.700 0.008 0.000 0.994 48 E HN 0.516 nan 8.360 nan 0.000 0.468 49 D N -0.151 120.253 120.400 0.006 0.000 2.956 49 D HA -0.162 4.478 4.640 -0.000 0.000 0.223 49 D C -0.088 176.214 176.300 0.004 0.000 1.102 49 D CA 0.867 54.870 54.000 0.005 0.000 0.797 49 D CB -1.558 39.246 40.800 0.006 0.000 1.094 49 D HN 0.731 nan 8.370 nan 0.000 0.438 50 A N -0.143 122.679 122.820 0.003 0.000 2.714 50 A HA -0.336 3.984 4.320 -0.000 0.000 0.305 50 A C 0.616 178.201 177.584 0.002 0.000 1.520 50 A CA 1.257 53.296 52.037 0.002 0.000 0.879 50 A CB -0.733 18.268 19.000 0.001 0.000 0.976 50 A HN 0.356 nan 8.150 nan 0.000 0.487 51 R N 0.277 120.779 120.500 0.003 0.000 2.893 51 R HA 0.227 4.567 4.340 -0.000 0.000 0.243 51 R C 1.316 177.617 176.300 0.001 0.000 1.481 51 R CA -0.362 55.740 56.100 0.002 0.000 1.250 51 R CB -0.221 30.082 30.300 0.005 0.000 1.213 51 R HN 0.538 nan 8.270 nan 0.000 0.609 52 I N 1.273 121.843 120.570 -0.001 0.000 2.052 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.235 52 I C 1.572 177.687 176.117 -0.003 0.000 1.046 52 I CA 1.115 62.414 61.300 -0.002 0.000 1.308 52 I CB -0.379 37.619 38.000 -0.003 0.000 1.031 52 I HN 0.461 nan 8.210 nan 0.000 0.395 53 L N 0.947 122.168 121.223 -0.005 0.000 3.471 53 L HA -0.185 4.155 4.340 -0.000 0.000 0.454 53 L C 0.463 177.328 176.870 -0.009 0.000 1.286 53 L CA 0.438 55.274 54.840 -0.007 0.000 0.872 53 L CB -1.502 40.553 42.059 -0.006 0.000 1.842 53 L HN 0.529 nan 8.230 nan 0.000 0.801 54 E N -0.796 119.398 120.200 -0.009 0.000 2.496 54 E HA 0.023 4.373 4.350 -0.000 0.000 0.200 54 E C 1.388 177.982 176.600 -0.011 0.000 1.016 54 E CA -0.361 56.033 56.400 -0.010 0.000 0.962 54 E CB 0.814 30.509 29.700 -0.008 0.000 1.071 54 E HN 0.287 nan 8.360 nan 0.000 0.457 55 K N 1.291 121.684 120.400 -0.012 0.000 2.054 55 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 55 K C 1.877 178.468 176.600 -0.016 0.000 1.031 55 K CA 1.041 57.320 56.287 -0.013 0.000 0.952 55 K CB -0.309 32.183 32.500 -0.013 0.000 0.775 55 K HN 0.103 nan 8.250 nan 0.000 0.447 56 A N 1.281 124.091 122.820 -0.016 0.000 2.194 56 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 56 A C 2.152 179.724 177.584 -0.020 0.000 1.162 56 A CA 2.054 54.081 52.037 -0.018 0.000 0.674 56 A CB -0.546 18.444 19.000 -0.016 0.000 0.789 56 A HN 0.467 nan 8.150 nan 0.000 0.470 57 A N 0.226 123.035 122.820 -0.018 0.000 1.843 57 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 57 A C 2.139 179.710 177.584 -0.021 0.000 1.202 57 A CA 1.614 53.639 52.037 -0.020 0.000 0.607 57 A CB -0.633 18.358 19.000 -0.016 0.000 0.847 57 A HN 0.653 nan 8.150 nan 0.000 0.445 58 Q N 0.147 119.936 119.800 -0.017 0.000 2.119 58 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 58 Q C 1.678 177.665 176.000 -0.020 0.000 0.972 58 Q CA 2.023 57.816 55.803 -0.016 0.000 0.847 58 Q CB -0.684 28.047 28.738 -0.012 0.000 0.903 58 Q HN 0.718 nan 8.270 nan 0.000 0.433 59 E N 0.090 120.277 120.200 -0.022 0.000 2.187 59 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 59 E C 1.744 178.319 176.600 -0.041 0.000 1.004 59 E CA 1.277 57.661 56.400 -0.026 0.000 0.813 59 E CB -0.162 29.524 29.700 -0.023 0.000 0.736 59 E HN 0.488 nan 8.360 nan 0.000 0.468 60 L N 0.785 121.983 121.223 -0.043 0.000 1.961 60 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 60 L C 2.401 179.240 176.870 -0.052 0.000 1.072 60 L CA 2.231 57.037 54.840 -0.057 0.000 0.749 60 L CB -1.555 40.478 42.059 -0.043 0.000 0.889 60 L HN 0.215 nan 8.230 nan 0.000 0.432 61 A N 0.098 122.899 122.820 -0.031 0.000 2.067 61 A HA -0.277 4.043 4.320 -0.000 0.000 0.224 61 A C 2.165 179.739 177.584 -0.016 0.000 1.172 61 A CA 2.178 54.204 52.037 -0.018 0.000 0.662 61 A CB -0.734 18.259 19.000 -0.012 0.000 0.814 61 A HN 0.523 nan 8.150 nan 0.000 0.468 62 L N -0.507 120.699 121.223 -0.028 0.000 1.948 62 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 62 L C 2.462 179.305 176.870 -0.045 0.000 1.074 62 L CA 2.105 56.929 54.840 -0.026 0.000 0.753 62 L CB -1.005 41.039 42.059 -0.025 0.000 0.888 62 L HN 0.613 nan 8.230 nan 0.000 0.432 63 I N -2.843 117.655 120.570 -0.121 0.000 2.290 63 I HA -0.308 3.862 4.170 -0.000 0.000 0.253 63 I C 2.244 178.278 176.117 -0.138 0.000 1.112 63 I CA 2.435 63.571 61.300 -0.275 0.000 1.377 63 I CB -1.607 35.999 38.000 -0.656 0.000 1.060 63 I HN 0.393 nan 8.210 nan 0.000 0.428 64 T N -1.593 112.973 114.554 0.021 0.000 3.071 64 T HA 0.491 4.841 4.350 -0.000 0.000 0.239 64 T C 1.568 176.330 174.700 0.105 0.000 0.997 64 T CA 1.168 63.379 62.100 0.185 0.000 1.134 64 T CB -0.224 68.730 68.868 0.143 0.000 0.928 64 T HN 0.818 nan 8.240 nan 0.000 0.453 65 G N 0.883 109.711 108.800 0.047 0.000 2.254 65 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 65 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 65 G C 0.137 175.051 174.900 0.024 0.000 1.003 65 G CA 0.418 45.540 45.100 0.037 0.000 0.622 65 G HN 0.775 nan 8.290 nan 0.000 0.507 66 Q N 0.433 120.244 119.800 0.019 0.000 2.308 66 Q HA 0.610 4.950 4.340 -0.000 0.000 0.207 66 Q C -0.306 175.689 176.000 -0.008 0.000 1.035 66 Q CA -0.415 55.389 55.803 0.000 0.000 1.008 66 Q CB 0.394 29.122 28.738 -0.016 0.000 1.168 66 Q HN 0.196 nan 8.270 nan 0.000 0.565 67 K N 2.026 122.417 120.400 -0.014 0.000 2.156 67 K HA 0.386 4.706 4.320 -0.000 0.000 0.271 67 K C -2.384 174.201 176.600 -0.024 0.000 0.995 67 K CA -1.777 54.500 56.287 -0.016 0.000 0.890 67 K CB 0.868 33.360 32.500 -0.013 0.000 1.073 67 K HN 0.383 nan 8.250 nan 0.000 0.454 68 P HA 0.088 nan 4.420 nan 0.000 0.271 68 P C -1.049 176.236 177.300 -0.026 0.000 1.216 68 P CA -0.420 62.663 63.100 -0.029 0.000 0.776 68 P CB 0.981 32.665 31.700 -0.026 0.000 0.881 69 A N 4.018 126.821 122.820 -0.030 0.000 2.786 69 A HA 0.390 4.710 4.320 -0.000 0.000 0.346 69 A C 0.381 177.950 177.584 -0.025 0.000 1.265 69 A CA -0.793 51.228 52.037 -0.027 0.000 0.858 69 A CB -0.434 18.548 19.000 -0.030 0.000 1.118 69 A HN 0.439 nan 8.150 nan 0.000 0.482 70 V N 0.647 120.549 119.914 -0.021 0.000 2.795 70 V HA 0.049 4.169 4.120 -0.000 0.000 0.298 70 V C 0.525 176.608 176.094 -0.019 0.000 1.107 70 V CA 0.939 63.228 62.300 -0.019 0.000 1.270 70 V CB -0.978 30.836 31.823 -0.015 0.000 0.831 70 V HN 0.673 nan 8.190 nan 0.000 0.473 71 T N 6.058 120.600 114.554 -0.021 0.000 2.859 71 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 71 T C -0.058 174.631 174.700 -0.017 0.000 1.005 71 T CA -0.768 61.320 62.100 -0.021 0.000 1.025 71 T CB 0.819 69.672 68.868 -0.025 0.000 0.977 71 T HN 0.888 nan 8.240 nan 0.000 0.458 72 R N 2.094 122.585 120.500 -0.015 0.000 2.514 72 R HA 0.680 5.020 4.340 -0.000 0.000 0.301 72 R C -0.055 176.238 176.300 -0.011 0.000 0.962 72 R CA -0.845 55.248 56.100 -0.011 0.000 0.882 72 R CB 1.576 31.871 30.300 -0.009 0.000 1.143 72 R HN 0.756 nan 8.270 nan 0.000 0.452 73 A N 2.262 125.077 122.820 -0.009 0.000 2.520 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.235 73 A C 0.468 178.048 177.584 -0.006 0.000 1.065 73 A CA 0.371 52.404 52.037 -0.008 0.000 0.764 73 A CB 0.363 19.362 19.000 -0.002 0.000 1.002 73 A HN 0.851 nan 8.150 nan 0.000 0.502 74 K N 0.562 120.958 120.400 -0.006 0.000 2.168 74 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 74 K C 0.280 176.879 176.600 -0.002 0.000 1.049 74 K CA 0.852 57.136 56.287 -0.005 0.000 0.974 74 K CB 0.125 32.620 32.500 -0.008 0.000 0.792 74 K HN 0.613 nan 8.250 nan 0.000 0.463 75 K N 1.281 121.681 120.400 0.000 0.000 2.259 75 K HA 0.239 4.559 4.320 -0.000 0.000 0.249 75 K C -0.586 176.019 176.600 0.009 0.000 0.942 75 K CA -0.536 55.753 56.287 0.004 0.000 0.816 75 K CB 2.129 34.631 32.500 0.003 0.000 1.155 75 K HN 0.047 nan 8.250 nan 0.000 0.428 76 S N 1.641 117.347 115.700 0.011 0.000 2.601 76 S HA 0.485 4.955 4.470 -0.000 0.000 0.271 76 S C 0.081 174.695 174.600 0.023 0.000 1.305 76 S CA -0.561 57.649 58.200 0.017 0.000 1.022 76 S CB 0.365 63.573 63.200 0.014 0.000 0.940 76 S HN 0.482 nan 8.310 nan 0.000 0.525 77 I N 2.175 122.767 120.570 0.036 0.000 2.529 77 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 77 I C 0.824 176.974 176.117 0.056 0.000 1.088 77 I CA -0.398 60.931 61.300 0.048 0.000 1.062 77 I CB 2.074 40.111 38.000 0.062 0.000 1.218 77 I HN 0.862 nan 8.210 nan 0.000 0.442 78 S N 4.037 119.758 115.700 0.035 0.000 2.428 78 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 78 S C 1.593 176.203 174.600 0.016 0.000 1.014 78 S CA 1.809 60.020 58.200 0.018 0.000 0.957 78 S CB -0.096 63.107 63.200 0.005 0.000 0.784 78 S HN 0.747 nan 8.310 nan 0.000 0.499 79 N N -0.027 118.697 118.700 0.041 0.000 2.137 79 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 79 N C -0.135 175.413 175.510 0.063 0.000 1.017 79 N CA 1.193 54.272 53.050 0.048 0.000 0.859 79 N CB -0.119 38.414 38.487 0.078 0.000 1.002 79 N HN 0.430 nan 8.380 nan 0.000 0.428 80 F N 1.164 121.111 119.950 -0.004 0.000 2.809 80 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 80 F C 0.000 175.798 175.800 -0.004 0.000 1.225 80 F CA -0.845 57.153 58.000 -0.004 0.000 1.201 80 F CB 0.295 39.292 39.000 -0.004 0.000 1.527 80 F HN -0.195 nan 8.300 nan 0.000 0.565 81 K N 1.813 122.239 120.400 0.043 0.000 1.730 81 K HA -0.301 4.019 4.320 -0.000 0.000 0.119 81 K C 0.222 176.887 176.600 0.108 0.000 1.058 81 K CA 1.616 57.944 56.287 0.067 0.000 0.351 81 K CB -1.663 30.890 32.500 0.088 0.000 0.634 81 K HN 0.640 nan 8.250 nan 0.000 0.895 82 L N 2.408 123.707 121.223 0.126 0.000 4.444 82 L HA -0.284 4.056 4.340 -0.000 0.000 0.550 82 L C 1.025 177.929 176.870 0.057 0.000 1.072 82 L CA 0.998 55.887 54.840 0.082 0.000 0.526 82 L CB -0.716 41.392 42.059 0.081 0.000 0.633 82 L HN 0.624 nan 8.230 nan 0.000 1.083 83 R N 2.339 122.860 120.500 0.035 0.000 2.740 83 R HA 0.532 4.872 4.340 -0.000 0.000 0.273 83 R C 0.107 176.417 176.300 0.015 0.000 0.998 83 R CA -1.070 55.044 56.100 0.025 0.000 0.900 83 R CB 1.244 31.556 30.300 0.020 0.000 1.223 83 R HN 0.429 nan 8.270 nan 0.000 0.466 84 K N -0.205 120.202 120.400 0.012 0.000 3.290 84 K HA -0.350 3.970 4.320 -0.000 0.000 0.309 84 K C 0.801 177.404 176.600 0.004 0.000 1.207 84 K CA 1.747 58.038 56.287 0.007 0.000 0.939 84 K CB -1.018 31.485 32.500 0.005 0.000 1.230 84 K HN 1.125 nan 8.250 nan 0.000 0.428 85 G N -1.126 107.677 108.800 0.005 0.000 1.929 85 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 85 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 85 G C 0.797 175.698 174.900 0.002 0.000 2.200 85 G CA 0.106 45.207 45.100 0.001 0.000 1.552 85 G HN 0.073 nan 8.290 nan 0.000 0.498 86 M N 1.251 120.851 119.600 0.001 0.000 4.098 86 M HA -0.317 4.163 4.480 -0.000 0.000 0.295 86 M C -0.025 176.275 176.300 0.001 0.000 0.590 86 M CA 3.644 58.944 55.300 0.001 0.000 0.864 86 M CB -2.661 29.941 32.600 0.003 0.000 1.640 86 M HN 0.478 nan 8.290 nan 0.000 0.631 87 P HA -0.148 nan 4.420 nan 0.000 0.240 87 P C 0.069 177.367 177.300 -0.003 0.000 0.874 87 P CA 1.550 64.652 63.100 0.004 0.000 1.103 87 P CB 0.135 31.841 31.700 0.010 0.000 0.713 88 I N -5.262 115.304 120.570 -0.006 0.000 2.959 88 I HA 0.585 4.755 4.170 -0.000 0.000 0.309 88 I C -1.555 174.550 176.117 -0.019 0.000 1.604 88 I CA 0.205 61.498 61.300 -0.012 0.000 0.932 88 I CB 1.353 39.346 38.000 -0.012 0.000 1.334 88 I HN 0.400 nan 8.210 nan 0.000 0.590 89 G N 3.021 111.808 108.800 -0.022 0.000 2.387 89 G HA2 0.530 4.490 3.960 -0.000 0.000 0.309 89 G HA3 0.530 4.490 3.960 -0.000 0.000 0.309 89 G C -2.530 172.354 174.900 -0.027 0.000 1.641 89 G CA -0.637 44.447 45.100 -0.027 0.000 0.904 89 G HN 0.463 nan 8.290 nan 0.000 0.661 90 L N 2.309 123.515 121.223 -0.028 0.000 2.295 90 L HA 0.777 5.117 4.340 -0.000 0.000 0.285 90 L C 0.209 177.057 176.870 -0.036 0.000 1.035 90 L CA -0.731 54.091 54.840 -0.030 0.000 0.806 90 L CB 1.547 43.589 42.059 -0.028 0.000 1.214 90 L HN 0.743 nan 8.230 nan 0.000 0.426 91 R N 3.144 123.620 120.500 -0.039 0.000 2.698 91 R HA 0.725 5.065 4.340 -0.000 0.000 0.275 91 R C -2.212 174.055 176.300 -0.055 0.000 1.001 91 R CA -0.501 55.569 56.100 -0.049 0.000 0.896 91 R CB 2.366 32.638 30.300 -0.048 0.000 1.218 91 R HN 0.362 nan 8.270 nan 0.000 0.462 92 V N 2.802 122.672 119.914 -0.073 0.000 2.655 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 92 V C -1.290 174.737 176.094 -0.111 0.000 1.082 92 V CA -0.255 61.995 62.300 -0.082 0.000 0.899 92 V CB 2.375 34.149 31.823 -0.082 0.000 1.014 92 V HN 0.857 nan 8.190 nan 0.000 0.429 93 T N 8.617 123.113 114.554 -0.096 0.000 2.743 93 T HA 0.582 4.931 4.350 -0.000 0.000 0.293 93 T C -0.294 174.334 174.700 -0.121 0.000 0.945 93 T CA -0.034 62.000 62.100 -0.110 0.000 1.030 93 T CB 0.443 69.262 68.868 -0.082 0.000 0.912 93 T HN 0.561 nan 8.240 nan 0.000 0.483 94 L N 4.754 125.875 121.223 -0.169 0.000 2.307 94 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 94 L C 0.466 177.233 176.870 -0.171 0.000 1.023 94 L CA -0.857 53.880 54.840 -0.172 0.000 0.810 94 L CB 1.421 43.327 42.059 -0.255 0.000 1.231 94 L HN 0.442 nan 8.230 nan 0.000 0.423 95 R N 1.937 122.361 120.500 -0.126 0.000 2.888 95 R HA 0.699 5.039 4.340 -0.000 0.000 0.264 95 R C -0.311 175.933 176.300 -0.094 0.000 1.045 95 R CA -1.047 54.982 56.100 -0.119 0.000 0.962 95 R CB 1.807 32.072 30.300 -0.058 0.000 1.210 95 R HN 0.494 nan 8.270 nan 0.000 0.479 96 R N 0.327 120.789 120.500 -0.064 0.000 3.474 96 R HA -0.312 4.028 4.340 -0.000 0.000 0.604 96 R C 0.524 176.876 176.300 0.087 0.000 0.241 96 R CA 1.467 57.608 56.100 0.068 0.000 1.863 96 R CB -1.186 29.188 30.300 0.123 0.000 0.861 96 R HN 0.832 nan 8.270 nan 0.000 0.623 97 D N 0.796 121.353 120.400 0.263 0.000 2.549 97 D HA -0.274 4.366 4.640 -0.000 0.000 0.199 97 D C 1.809 178.242 176.300 0.221 0.000 1.034 97 D CA 2.286 56.470 54.000 0.307 0.000 0.880 97 D CB -0.433 40.485 40.800 0.198 0.000 1.044 97 D HN 0.367 nan 8.370 nan 0.000 0.469 98 R N 0.466 121.041 120.500 0.125 0.000 2.153 98 R HA -0.183 4.157 4.340 -0.000 0.000 0.252 98 R C 2.358 178.719 176.300 0.101 0.000 1.158 98 R CA 1.208 57.371 56.100 0.106 0.000 0.975 98 R CB -1.145 29.187 30.300 0.055 0.000 0.871 98 R HN 0.513 nan 8.270 nan 0.000 0.450 99 M N -0.842 118.740 119.600 -0.030 0.000 2.099 99 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 99 M C 1.790 178.073 176.300 -0.028 0.000 1.067 99 M CA 1.723 56.930 55.300 -0.154 0.000 1.124 99 M CB -0.252 32.098 32.600 -0.416 0.000 1.353 99 M HN 0.106 nan 8.290 nan 0.000 0.410 100 W N 0.863 122.230 121.300 0.112 0.000 2.355 100 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 100 W C 2.291 178.884 176.519 0.124 0.000 1.206 100 W CA 1.082 58.490 57.345 0.105 0.000 1.284 100 W CB -0.384 29.125 29.460 0.081 0.000 1.145 100 W HN 0.351 nan 8.180 nan 0.000 0.502 101 I N -0.965 119.824 120.570 0.365 0.000 2.916 101 I HA -0.214 3.956 4.170 -0.000 0.000 0.267 101 I C 1.962 178.218 176.117 0.232 0.000 1.263 101 I CA 1.304 62.750 61.300 0.244 0.000 1.471 101 I CB -0.330 37.782 38.000 0.187 0.000 1.089 101 I HN 0.027 nan 8.210 nan 0.000 0.468 102 F N 0.967 120.990 119.950 0.122 0.000 2.222 102 F HA 0.127 4.654 4.527 -0.000 0.000 0.285 102 F C 1.908 177.785 175.800 0.128 0.000 1.068 102 F CA 1.217 59.289 58.000 0.121 0.000 1.265 102 F CB -0.334 38.706 39.000 0.068 0.000 1.087 102 F HN -0.082 nan 8.300 nan 0.000 0.511 103 L N 0.467 121.991 121.223 0.500 0.000 2.042 103 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 103 L C 2.473 179.397 176.870 0.090 0.000 1.076 103 L CA 2.051 57.077 54.840 0.310 0.000 0.749 103 L CB -0.840 41.390 42.059 0.285 0.000 0.893 103 L HN 0.316 nan 8.230 nan 0.000 0.432 104 E N 0.802 121.084 120.200 0.137 0.000 2.023 104 E HA -0.313 4.037 4.350 -0.000 0.000 0.196 104 E C 2.256 178.830 176.600 -0.042 0.000 1.003 104 E CA 1.734 58.164 56.400 0.049 0.000 0.809 104 E CB -0.056 29.703 29.700 0.099 0.000 0.755 104 E HN 0.232 nan 8.360 nan 0.000 0.449 105 K N 0.058 120.438 120.400 -0.034 0.000 2.113 105 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 105 K C 2.322 178.785 176.600 -0.228 0.000 1.047 105 K CA 1.381 57.606 56.287 -0.103 0.000 0.928 105 K CB -0.244 32.221 32.500 -0.059 0.000 0.716 105 K HN 0.203 nan 8.250 nan 0.000 0.446 106 L N 1.188 122.269 121.223 -0.238 0.000 1.948 106 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 106 L C 1.058 177.745 176.870 -0.305 0.000 1.074 106 L CA 1.613 56.270 54.840 -0.305 0.000 0.753 106 L CB -0.391 41.607 42.059 -0.101 0.000 0.888 106 L HN 0.093 nan 8.230 nan 0.000 0.432 107 L N 1.076 122.123 121.223 -0.294 0.000 2.858 107 L HA 0.069 4.409 4.340 -0.000 0.000 0.243 107 L C 0.829 177.537 176.870 -0.270 0.000 1.416 107 L CA 0.912 55.539 54.840 -0.355 0.000 1.182 107 L CB -1.204 40.571 42.059 -0.473 0.000 1.564 107 L HN 0.619 nan 8.230 nan 0.000 0.436 108 N N -2.385 116.157 118.700 -0.264 0.000 2.458 108 N HA -0.077 4.663 4.740 -0.000 0.000 0.329 108 N C 0.780 176.161 175.510 -0.216 0.000 0.778 108 N CA 0.222 53.144 53.050 -0.213 0.000 0.837 108 N CB 0.339 38.733 38.487 -0.155 0.000 2.427 108 N HN 0.059 nan 8.380 nan 0.000 1.134 109 V N 0.731 120.496 119.914 -0.248 0.000 3.001 109 V HA 0.462 4.582 4.120 -0.000 0.000 0.228 109 V C 2.160 178.066 176.094 -0.313 0.000 1.204 109 V CA 1.045 63.201 62.300 -0.241 0.000 1.247 109 V CB -0.676 31.025 31.823 -0.204 0.000 1.093 109 V HN 0.294 nan 8.190 nan 0.000 0.504 110 A N 1.147 123.691 122.820 -0.460 0.000 1.908 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.211 110 A C 2.136 179.497 177.584 -0.372 0.000 1.225 110 A CA 2.469 54.153 52.037 -0.589 0.000 0.689 110 A CB -1.134 17.229 19.000 -1.061 0.000 0.843 110 A HN 0.417 nan 8.150 nan 0.000 0.472 111 L N -0.229 120.781 121.223 -0.355 0.000 2.017 111 L HA -0.276 4.064 4.340 -0.000 0.000 0.234 111 L C -0.019 176.464 176.870 -0.645 0.000 1.097 111 L CA 2.602 57.208 54.840 -0.390 0.000 0.816 111 L CB -2.154 39.598 42.059 -0.511 0.000 0.914 111 L HN 0.266 nan 8.230 nan 0.000 0.444 112 P HA -0.214 nan 4.420 nan 0.000 0.226 112 P C 0.431 177.561 177.300 -0.283 0.000 1.154 112 P CA 1.657 64.478 63.100 -0.464 0.000 0.918 112 P CB 0.021 31.535 31.700 -0.309 0.000 0.790 113 R N -0.534 119.889 120.500 -0.129 0.000 2.664 113 R HA 0.266 4.606 4.340 -0.000 0.000 0.281 113 R C -0.609 175.703 176.300 0.021 0.000 1.383 113 R CA -1.012 55.047 56.100 -0.069 0.000 1.563 113 R CB -0.657 29.612 30.300 -0.051 0.000 1.131 113 R HN 0.138 nan 8.270 nan 0.000 0.599 114 I N 2.903 123.543 120.570 0.116 0.000 2.505 114 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 114 I C 1.330 177.579 176.117 0.219 0.000 1.104 114 I CA 0.381 61.825 61.300 0.241 0.000 1.387 114 I CB 0.244 38.538 38.000 0.490 0.000 1.404 114 I HN 0.451 nan 8.210 nan 0.000 0.528 115 R N 3.450 124.017 120.500 0.112 0.000 3.602 115 R HA -0.311 4.029 4.340 -0.000 0.000 0.534 115 R C 0.705 177.058 176.300 0.088 0.000 0.243 115 R CA 2.256 58.400 56.100 0.074 0.000 1.577 115 R CB -1.058 29.267 30.300 0.042 0.000 0.837 115 R HN 0.652 nan 8.270 nan 0.000 0.592 116 D N -0.688 119.765 120.400 0.088 0.000 2.648 116 D HA 0.251 4.891 4.640 -0.000 0.000 0.261 116 D C 0.285 176.718 176.300 0.222 0.000 1.261 116 D CA 0.703 54.764 54.000 0.101 0.000 1.011 116 D CB 0.097 40.931 40.800 0.057 0.000 1.092 116 D HN 0.262 nan 8.370 nan 0.000 0.417 117 F N -0.316 119.637 119.950 0.004 0.000 2.173 117 F HA -0.207 4.320 4.527 -0.000 0.000 0.427 117 F C 0.003 175.808 175.800 0.009 0.000 1.297 117 F CA -0.068 57.935 58.000 0.005 0.000 1.326 117 F CB 0.149 39.142 39.000 -0.011 0.000 3.553 117 F HN -0.023 nan 8.300 nan 0.000 0.499 118 R N 3.026 123.687 120.500 0.268 0.000 2.472 118 R HA 0.492 4.832 4.340 -0.000 0.000 0.368 118 R C 0.066 176.486 176.300 0.200 0.000 0.825 118 R CA -0.063 56.164 56.100 0.211 0.000 1.025 118 R CB 1.025 31.388 30.300 0.104 0.000 1.541 118 R HN 1.358 nan 8.270 nan 0.000 0.589 119 G N 0.492 109.484 108.800 0.320 0.000 2.334 119 G HA2 0.053 4.013 3.960 -0.000 0.000 0.315 119 G HA3 0.053 4.013 3.960 -0.000 0.000 0.315 119 G C -1.861 173.196 174.900 0.261 0.000 1.284 119 G CA -1.081 44.181 45.100 0.269 0.000 0.985 119 G HN 0.005 nan 8.290 nan 0.000 0.504 120 L N 1.220 122.621 121.223 0.296 0.000 2.504 120 L HA 0.348 4.687 4.340 -0.000 0.000 0.265 120 L C 0.285 177.433 176.870 0.464 0.000 0.975 120 L CA -1.038 54.014 54.840 0.354 0.000 0.864 120 L CB 1.772 44.050 42.059 0.363 0.000 1.212 120 L HN 0.740 nan 8.230 nan 0.000 0.416 121 N N 6.050 124.955 118.700 0.342 0.000 1.916 121 N HA -0.089 4.651 4.740 -0.000 0.000 0.307 121 N C -1.841 173.929 175.510 0.433 0.000 1.322 121 N CA -0.105 53.131 53.050 0.311 0.000 0.808 121 N CB 0.910 39.533 38.487 0.226 0.000 1.056 121 N HN 0.385 nan 8.380 nan 0.000 0.499 122 P HA 0.151 nan 4.420 nan 0.000 0.244 122 P C -0.678 176.687 177.300 0.108 0.000 1.632 122 P CA 0.060 63.220 63.100 0.100 0.000 0.944 122 P CB -0.048 31.563 31.700 -0.148 0.000 1.569 123 N N -1.065 117.790 118.700 0.260 0.000 2.382 123 N HA -0.016 4.724 4.740 -0.000 0.000 0.200 123 N C 1.618 177.308 175.510 0.301 0.000 1.122 123 N CA 0.228 53.397 53.050 0.198 0.000 0.870 123 N CB -0.460 38.097 38.487 0.116 0.000 1.176 123 N HN -0.118 nan 8.380 nan 0.000 0.474 124 S N 0.815 116.731 115.700 0.360 0.000 2.444 124 S HA -0.182 4.288 4.470 -0.000 0.000 0.244 124 S C 1.071 175.795 174.600 0.206 0.000 1.025 124 S CA 1.238 59.543 58.200 0.175 0.000 0.995 124 S CB -0.473 62.634 63.200 -0.156 0.000 0.781 124 S HN 0.237 nan 8.310 nan 0.000 0.496 125 F N 1.055 121.121 119.950 0.193 0.000 2.053 125 F HA 0.097 4.624 4.527 -0.000 0.000 0.292 125 F C 1.362 177.188 175.800 0.043 0.000 1.125 125 F CA 0.423 58.495 58.000 0.121 0.000 1.193 125 F CB -1.129 37.913 39.000 0.070 0.000 0.996 125 F HN 0.077 nan 8.300 nan 0.000 0.470 126 D N -0.384 120.190 120.400 0.290 0.000 2.697 126 D HA -0.104 4.536 4.640 -0.000 0.000 0.238 126 D C 1.150 177.501 176.300 0.085 0.000 1.152 126 D CA 0.847 54.924 54.000 0.127 0.000 0.666 126 D CB -1.013 39.844 40.800 0.094 0.000 1.037 126 D HN 0.668 nan 8.370 nan 0.000 0.423 127 G N 0.538 109.385 108.800 0.078 0.000 3.246 127 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.227 127 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.227 127 G C 0.580 175.513 174.900 0.056 0.000 1.291 127 G CA 0.463 45.590 45.100 0.045 0.000 0.900 127 G HN 0.479 nan 8.290 nan 0.000 0.538 128 R N 3.084 123.617 120.500 0.055 0.000 2.606 128 R HA 0.338 4.678 4.340 -0.000 0.000 0.276 128 R C 1.504 177.837 176.300 0.056 0.000 1.416 128 R CA 0.442 56.566 56.100 0.040 0.000 1.064 128 R CB -0.798 29.517 30.300 0.026 0.000 1.117 128 R HN 0.874 nan 8.270 nan 0.000 0.543 129 G N 3.440 112.274 108.800 0.058 0.000 3.590 129 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 129 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 129 G C -0.001 174.923 174.900 0.041 0.000 1.239 129 G CA -0.086 45.054 45.100 0.066 0.000 0.861 129 G HN 0.843 nan 8.290 nan 0.000 0.580 130 N N -2.193 116.525 118.700 0.031 0.000 5.488 130 N HA -0.205 4.535 4.740 -0.000 0.000 0.373 130 N C -0.942 174.472 175.510 -0.160 0.000 1.258 130 N CA 1.064 54.078 53.050 -0.060 0.000 2.561 130 N CB -0.479 37.968 38.487 -0.066 0.000 0.565 130 N HN 1.036 nan 8.380 nan 0.000 0.714 131 Y N 0.527 120.565 120.300 -0.435 0.000 2.462 131 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 131 Y C -0.991 174.744 175.900 -0.275 0.000 0.976 131 Y CA -0.805 56.946 58.100 -0.581 0.000 1.044 131 Y CB 1.319 39.156 38.460 -1.039 0.000 1.230 131 Y HN 0.483 nan 8.280 nan 0.000 0.455 132 N N 5.684 123.842 118.700 -0.903 0.000 2.284 132 N HA 0.578 5.318 4.740 -0.000 0.000 0.300 132 N C -1.623 173.421 175.510 -0.777 0.000 1.047 132 N CA -0.392 52.295 53.050 -0.605 0.000 0.821 132 N CB 2.333 40.621 38.487 -0.332 0.000 1.337 132 N HN 0.668 nan 8.380 nan 0.000 0.482 133 L N -1.563 119.437 121.223 -0.373 0.000 2.301 133 L HA 0.996 5.336 4.340 -0.000 0.000 0.249 133 L C 0.304 177.149 176.870 -0.040 0.000 1.069 133 L CA -0.869 53.871 54.840 -0.167 0.000 0.865 133 L CB 1.062 43.174 42.059 0.088 0.000 1.467 133 L HN 0.461 nan 8.230 nan 0.000 0.419 134 G N -0.320 108.489 108.800 0.014 0.000 2.788 134 G HA2 0.788 4.748 3.960 -0.000 0.000 0.293 134 G HA3 0.788 4.748 3.960 -0.000 0.000 0.293 134 G C -1.846 173.094 174.900 0.067 0.000 1.305 134 G CA -0.813 44.302 45.100 0.025 0.000 1.005 134 G HN 0.573 nan 8.290 nan 0.000 0.496 135 L N 0.078 121.339 121.223 0.064 0.000 2.611 135 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 135 L C 0.879 177.788 176.870 0.063 0.000 0.969 135 L CA -0.465 54.429 54.840 0.090 0.000 0.894 135 L CB 2.034 44.184 42.059 0.150 0.000 1.229 135 L HN 0.435 nan 8.230 nan 0.000 0.416 136 R N 1.263 121.791 120.500 0.047 0.000 2.313 136 R HA 0.234 4.574 4.340 -0.000 0.000 0.199 136 R C -0.446 175.883 176.300 0.048 0.000 0.958 136 R CA 0.400 56.521 56.100 0.035 0.000 1.047 136 R CB 0.336 30.647 30.300 0.018 0.000 0.955 136 R HN 0.678 nan 8.270 nan 0.000 0.481 137 E N -0.930 119.313 120.200 0.072 0.000 2.390 137 E HA 0.071 4.421 4.350 -0.000 0.000 0.277 137 E C 0.113 176.780 176.600 0.112 0.000 0.939 137 E CA -0.460 55.988 56.400 0.080 0.000 0.769 137 E CB 1.573 31.323 29.700 0.083 0.000 1.251 137 E HN -0.104 nan 8.360 nan 0.000 0.450 138 Q N 1.238 121.101 119.800 0.104 0.000 2.471 138 Q HA -0.021 4.319 4.340 -0.000 0.000 0.241 138 Q C 1.663 177.761 176.000 0.163 0.000 0.886 138 Q CA 0.596 56.481 55.803 0.137 0.000 0.953 138 Q CB -0.180 28.603 28.738 0.075 0.000 1.108 138 Q HN 0.563 nan 8.270 nan 0.000 0.575 139 L N 1.095 122.387 121.223 0.116 0.000 2.447 139 L HA 0.031 4.371 4.340 -0.000 0.000 0.225 139 L C 1.715 178.667 176.870 0.137 0.000 1.148 139 L CA 1.008 55.919 54.840 0.120 0.000 0.808 139 L CB -1.530 40.593 42.059 0.106 0.000 0.928 139 L HN 0.247 nan 8.230 nan 0.000 0.448 140 I N -3.728 116.920 120.570 0.131 0.000 3.607 140 I HA 0.314 4.484 4.170 -0.000 0.000 0.303 140 I C -0.215 175.910 176.117 0.013 0.000 1.261 140 I CA 0.213 61.554 61.300 0.067 0.000 1.215 140 I CB -1.348 36.686 38.000 0.057 0.000 1.043 140 I HN -0.023 nan 8.210 nan 0.000 0.465 141 F N 2.725 122.670 119.950 -0.007 0.000 2.536 141 F HA 0.513 5.040 4.527 -0.000 0.000 0.322 141 F C -1.515 174.260 175.800 -0.041 0.000 1.144 141 F CA -2.302 55.671 58.000 -0.045 0.000 0.924 141 F CB 1.820 40.789 39.000 -0.052 0.000 1.181 141 F HN -0.129 nan 8.300 nan 0.000 0.438 142 P HA -0.342 nan 4.420 nan 0.000 0.216 142 P C 0.990 178.345 177.300 0.092 0.000 1.062 142 P CA 2.418 65.568 63.100 0.082 0.000 0.995 142 P CB 0.128 31.862 31.700 0.056 0.000 0.762 143 E N -0.793 119.471 120.200 0.106 0.000 2.284 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 143 E C 1.232 177.864 176.600 0.053 0.000 1.008 143 E CA 0.772 57.208 56.400 0.060 0.000 0.829 143 E CB -0.659 29.062 29.700 0.035 0.000 0.744 143 E HN 0.328 nan 8.360 nan 0.000 0.491 144 I N 1.315 121.930 120.570 0.076 0.000 2.488 144 I HA 0.139 4.309 4.170 -0.000 0.000 0.299 144 I C 0.659 176.818 176.117 0.070 0.000 0.984 144 I CA -0.364 60.974 61.300 0.064 0.000 1.250 144 I CB 1.521 39.564 38.000 0.071 0.000 1.389 144 I HN -0.131 nan 8.210 nan 0.000 0.488 145 T N 3.722 118.312 114.554 0.061 0.000 2.918 145 T HA 0.261 4.611 4.350 -0.000 0.000 0.286 145 T C 0.886 175.648 174.700 0.103 0.000 1.026 145 T CA -0.279 61.870 62.100 0.083 0.000 1.031 145 T CB 0.865 69.772 68.868 0.066 0.000 1.046 145 T HN 0.446 nan 8.240 nan 0.000 0.479 146 Y N 2.808 123.118 120.300 0.016 0.000 2.128 146 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 146 Y C 2.011 177.920 175.900 0.014 0.000 1.154 146 Y CA 2.877 60.987 58.100 0.016 0.000 1.149 146 Y CB -0.411 38.057 38.460 0.012 0.000 0.976 146 Y HN 0.902 nan 8.280 nan 0.000 0.505 147 D N -1.060 119.380 120.400 0.067 0.000 2.384 147 D HA -0.190 4.449 4.640 -0.000 0.000 0.222 147 D C 1.758 178.020 176.300 -0.064 0.000 0.976 147 D CA 1.008 54.998 54.000 -0.017 0.000 0.915 147 D CB -0.413 40.422 40.800 0.058 0.000 0.896 147 D HN 0.348 nan 8.370 nan 0.000 0.523 148 M N 0.978 120.545 119.600 -0.056 0.000 2.191 148 M HA 0.064 4.544 4.480 -0.000 0.000 0.262 148 M C 0.347 176.601 176.300 -0.076 0.000 1.083 148 M CA 0.427 55.700 55.300 -0.045 0.000 1.154 148 M CB 0.058 32.650 32.600 -0.013 0.000 1.344 148 M HN 0.049 nan 8.290 nan 0.000 0.431 149 V N 1.160 121.007 119.914 -0.113 0.000 2.509 149 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 149 V C 0.561 176.575 176.094 -0.133 0.000 1.014 149 V CA 0.207 62.437 62.300 -0.116 0.000 1.127 149 V CB -0.588 31.156 31.823 -0.132 0.000 0.925 149 V HN 0.633 nan 8.190 nan 0.000 0.480 150 D N 3.435 123.786 120.400 -0.082 0.000 2.350 150 D HA 0.346 4.986 4.640 -0.000 0.000 0.213 150 D C 0.501 176.764 176.300 -0.061 0.000 1.031 150 D CA 0.856 54.815 54.000 -0.069 0.000 0.861 150 D CB 0.766 41.540 40.800 -0.043 0.000 0.926 150 D HN 1.212 nan 8.370 nan 0.000 0.520 151 A N 0.259 123.043 122.820 -0.060 0.000 2.573 151 A HA 0.380 4.700 4.320 -0.000 0.000 0.312 151 A C -0.729 176.836 177.584 -0.033 0.000 1.041 151 A CA -0.804 51.208 52.037 -0.042 0.000 0.880 151 A CB 0.044 19.029 19.000 -0.025 0.000 1.249 151 A HN 0.111 nan 8.150 nan 0.000 0.385 152 L N 1.889 123.098 121.223 -0.023 0.000 2.483 152 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 152 L C 1.700 178.571 176.870 0.002 0.000 1.248 152 L CA 0.400 55.239 54.840 -0.003 0.000 0.825 152 L CB 0.361 42.429 42.059 0.014 0.000 1.096 152 L HN 0.939 nan 8.230 nan 0.000 0.512 153 R N 0.291 120.799 120.500 0.013 0.000 2.452 153 R HA 0.011 4.351 4.340 -0.000 0.000 0.087 153 R C 0.042 176.353 176.300 0.019 0.000 0.511 153 R CA 0.291 56.396 56.100 0.009 0.000 0.736 153 R CB -0.357 29.942 30.300 -0.001 0.000 1.019 153 R HN 0.825 nan 8.270 nan 0.000 0.551 154 G N 2.959 111.782 108.800 0.039 0.000 2.093 154 G HA2 0.053 4.013 3.960 -0.000 0.000 0.250 154 G HA3 0.053 4.013 3.960 -0.000 0.000 0.250 154 G C 0.661 175.588 174.900 0.045 0.000 1.056 154 G CA 0.383 45.519 45.100 0.060 0.000 0.916 154 G HN 0.281 nan 8.290 nan 0.000 0.421 155 M N 1.791 121.417 119.600 0.044 0.000 2.121 155 M HA 0.626 5.106 4.480 -0.000 0.000 0.190 155 M C 0.174 176.499 176.300 0.042 0.000 1.031 155 M CA -0.715 54.601 55.300 0.027 0.000 1.551 155 M CB 0.044 32.652 32.600 0.013 0.000 1.030 155 M HN 0.451 nan 8.290 nan 0.000 0.767 156 D N -0.685 119.732 120.400 0.028 0.000 2.645 156 D HA 0.636 5.276 4.640 -0.000 0.000 0.228 156 D C -0.844 175.472 176.300 0.027 0.000 1.148 156 D CA -0.693 53.325 54.000 0.029 0.000 0.860 156 D CB 1.371 42.167 40.800 -0.007 0.000 1.548 156 D HN 0.912 nan 8.370 nan 0.000 0.460 157 I N -2.186 118.410 120.570 0.043 0.000 3.436 157 I HA 0.984 5.154 4.170 -0.000 0.000 0.296 157 I C -0.791 175.309 176.117 -0.028 0.000 1.143 157 I CA -1.015 60.300 61.300 0.024 0.000 1.009 157 I CB 1.816 39.888 38.000 0.120 0.000 1.301 157 I HN 0.652 nan 8.210 nan 0.000 0.503 158 A N 0.801 123.590 122.820 -0.051 0.000 2.566 158 A HA 0.915 5.235 4.320 -0.000 0.000 0.291 158 A C -0.962 176.589 177.584 -0.055 0.000 1.278 158 A CA -0.214 51.776 52.037 -0.079 0.000 0.711 158 A CB 1.501 20.439 19.000 -0.104 0.000 1.332 158 A HN 1.854 nan 8.150 nan 0.000 0.478 159 V N -0.212 119.653 119.914 -0.081 0.000 2.850 159 V HA 0.421 4.541 4.120 -0.000 0.000 0.244 159 V C -1.754 174.275 176.094 -0.109 0.000 1.817 159 V CA -0.433 61.815 62.300 -0.087 0.000 0.827 159 V CB 0.743 32.551 31.823 -0.025 0.000 1.252 159 V HN 1.206 nan 8.190 nan 0.000 0.503 160 V N 5.602 125.448 119.914 -0.114 0.000 2.966 160 V HA 0.881 5.001 4.120 -0.000 0.000 0.317 160 V C 0.504 176.545 176.094 -0.087 0.000 1.070 160 V CA -0.160 62.086 62.300 -0.091 0.000 1.008 160 V CB 2.267 34.045 31.823 -0.075 0.000 1.070 160 V HN 1.000 nan 8.190 nan 0.000 0.457 161 T N 0.254 114.779 114.554 -0.049 0.000 2.883 161 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 161 T C -0.186 174.517 174.700 0.005 0.000 1.117 161 T CA -0.461 61.624 62.100 -0.026 0.000 1.006 161 T CB 1.737 70.602 68.868 -0.005 0.000 1.191 161 T HN 0.622 nan 8.240 nan 0.000 0.508 162 T N 2.135 116.702 114.554 0.023 0.000 3.855 162 T HA 0.618 4.968 4.350 -0.000 0.000 0.306 162 T C -0.265 174.457 174.700 0.037 0.000 1.575 162 T CA -0.415 61.706 62.100 0.036 0.000 1.214 162 T CB -0.689 68.213 68.868 0.056 0.000 1.262 162 T HN 0.795 nan 8.240 nan 0.000 0.883 163 A N 1.198 124.041 122.820 0.039 0.000 2.540 163 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 163 A C 0.309 177.915 177.584 0.037 0.000 1.056 163 A CA -0.798 51.266 52.037 0.045 0.000 0.700 163 A CB 1.163 20.198 19.000 0.059 0.000 1.280 163 A HN 0.304 nan 8.150 nan 0.000 0.398 164 E N 0.606 120.822 120.200 0.027 0.000 2.008 164 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 164 E C 1.197 177.803 176.600 0.010 0.000 0.986 164 E CA 1.980 58.390 56.400 0.017 0.000 0.807 164 E CB -0.225 29.480 29.700 0.009 0.000 0.766 164 E HN 0.844 nan 8.360 nan 0.000 0.450 165 T N 0.875 115.418 114.554 -0.017 0.000 2.799 165 T HA -0.003 4.347 4.350 -0.000 0.000 0.296 165 T C 0.789 175.480 174.700 -0.015 0.000 0.947 165 T CA -0.103 61.975 62.100 -0.038 0.000 1.141 165 T CB 0.864 69.670 68.868 -0.103 0.000 0.891 165 T HN 0.197 nan 8.240 nan 0.000 0.533 166 D N 2.199 122.613 120.400 0.023 0.000 2.311 166 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 166 D C 1.193 177.468 176.300 -0.042 0.000 0.972 166 D CA 0.887 54.940 54.000 0.088 0.000 0.887 166 D CB 0.046 40.941 40.800 0.159 0.000 0.915 166 D HN 0.647 nan 8.370 nan 0.000 0.497 167 E N 0.811 120.954 120.200 -0.093 0.000 2.106 167 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 167 E C 2.053 178.642 176.600 -0.018 0.000 0.984 167 E CA 0.983 57.322 56.400 -0.101 0.000 0.806 167 E CB -0.026 29.625 29.700 -0.082 0.000 0.750 167 E HN 0.484 nan 8.360 nan 0.000 0.458 168 E N -0.034 120.110 120.200 -0.094 0.000 2.031 168 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 168 E C 2.079 178.756 176.600 0.129 0.000 0.994 168 E CA 1.048 57.440 56.400 -0.013 0.000 0.800 168 E CB -0.243 29.436 29.700 -0.034 0.000 0.752 168 E HN 0.280 nan 8.360 nan 0.000 0.447 169 A N 1.706 124.592 122.820 0.110 0.000 1.873 169 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 169 A C 2.112 179.828 177.584 0.220 0.000 1.193 169 A CA 2.100 54.245 52.037 0.180 0.000 0.629 169 A CB -0.617 18.538 19.000 0.258 0.000 0.826 169 A HN 0.062 nan 8.150 nan 0.000 0.447 170 R N 0.205 120.743 120.500 0.065 0.000 2.133 170 R HA -0.210 4.130 4.340 -0.000 0.000 0.245 170 R C 2.161 178.497 176.300 0.060 0.000 1.137 170 R CA 2.489 58.462 56.100 -0.211 0.000 0.947 170 R CB -1.198 28.825 30.300 -0.462 0.000 0.865 170 R HN 0.475 nan 8.270 nan 0.000 0.437 171 A N 0.406 123.310 122.820 0.139 0.000 1.859 171 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 171 A C 2.176 179.880 177.584 0.200 0.000 1.198 171 A CA 1.797 53.956 52.037 0.202 0.000 0.629 171 A CB -1.057 18.143 19.000 0.335 0.000 0.830 171 A HN 0.391 nan 8.150 nan 0.000 0.446 172 L N 0.035 121.374 121.223 0.193 0.000 1.978 172 L HA -0.216 4.124 4.340 -0.000 0.000 0.218 172 L C 2.453 179.400 176.870 0.128 0.000 1.075 172 L CA 2.096 57.027 54.840 0.151 0.000 0.767 172 L CB -0.531 41.587 42.059 0.098 0.000 0.890 172 L HN 0.464 nan 8.230 nan 0.000 0.434 173 L N -0.918 120.362 121.223 0.096 0.000 2.081 173 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 173 L C 2.482 179.521 176.870 0.282 0.000 1.080 173 L CA 1.703 56.526 54.840 -0.028 0.000 0.754 173 L CB -1.000 41.049 42.059 -0.016 0.000 0.893 173 L HN 0.458 nan 8.230 nan 0.000 0.433 174 E N 0.608 121.037 120.200 0.381 0.000 2.000 174 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 174 E C 2.244 178.976 176.600 0.221 0.000 1.011 174 E CA 1.412 58.019 56.400 0.345 0.000 0.836 174 E CB -0.389 29.489 29.700 0.297 0.000 0.778 174 E HN 0.363 nan 8.360 nan 0.000 0.462 175 L N 0.899 122.235 121.223 0.187 0.000 1.997 175 L HA -0.310 4.030 4.340 -0.000 0.000 0.227 175 L C 2.713 179.675 176.870 0.153 0.000 1.087 175 L CA 1.492 56.421 54.840 0.149 0.000 0.797 175 L CB -1.030 41.121 42.059 0.153 0.000 0.902 175 L HN 0.201 nan 8.230 nan 0.000 0.441 176 L N -0.571 120.777 121.223 0.208 0.000 2.211 176 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 176 L C 1.736 178.697 176.870 0.150 0.000 1.092 176 L CA 1.348 56.325 54.840 0.229 0.000 0.767 176 L CB -0.778 41.513 42.059 0.387 0.000 0.894 176 L HN 0.741 nan 8.230 nan 0.000 0.437 177 G N -2.521 106.357 108.800 0.130 0.000 2.318 177 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.172 177 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.172 177 G C 0.047 174.852 174.900 -0.158 0.000 1.002 177 G CA -0.692 44.381 45.100 -0.044 0.000 0.697 177 G HN 0.068 nan 8.290 nan 0.000 0.483 178 F N 3.909 123.752 119.950 -0.177 0.000 2.557 178 F HA 0.354 4.881 4.527 -0.000 0.000 0.384 178 F C -0.868 174.554 175.800 -0.630 0.000 1.057 178 F CA -1.412 56.361 58.000 -0.379 0.000 1.169 178 F CB 0.470 39.208 39.000 -0.438 0.000 1.070 178 F HN -0.047 nan 8.300 nan 0.000 0.554 179 P HA 0.226 nan 4.420 nan 0.000 0.277 179 P C -1.007 176.010 177.300 -0.472 0.000 1.240 179 P CA -0.108 62.811 63.100 -0.301 0.000 0.798 179 P CB 0.944 32.569 31.700 -0.125 0.000 0.979 180 F N 0.371 120.393 119.950 0.120 0.000 2.562 180 F HA 0.358 4.885 4.527 -0.000 0.000 0.319 180 F C 1.231 177.092 175.800 0.102 0.000 1.154 180 F CA -1.123 56.945 58.000 0.113 0.000 0.931 180 F CB 2.229 41.274 39.000 0.074 0.000 1.198 180 F HN 0.140 nan 8.300 nan 0.000 0.444 181 R N 4.857 125.556 120.500 0.331 0.000 2.630 181 R HA 0.048 4.388 4.340 -0.000 0.000 0.286 181 R C -0.045 176.351 176.300 0.160 0.000 1.391 181 R CA 0.235 56.459 56.100 0.207 0.000 1.027 181 R CB -0.115 30.289 30.300 0.173 0.000 1.099 181 R HN 0.608 nan 8.270 nan 0.000 0.525 182 K N 0.000 120.483 120.400 0.138 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.342 56.287 0.092 0.000 0.838 182 K CB 0.000 32.550 32.500 0.083 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543