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 3cx5_1_G DATA FIRST_RESID 2 DATA SEQUENCE PQSFTSIARI GDYILKSPVL SKLCVPVANQ FINLAGYKKL GLKFDDLIAE DATA SEQUENCE ENPIMQTALR RLPEDESYAR AYRIIRAHQT ELTHHLLPRN EWIKAQEDVP DATA SEQUENCE YLLPYILEAE AAAKEKDELD NIEVSK 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 0.000 177.264 177.300 -0.060 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 Q N 2.108 121.849 119.800 -0.098 0.000 2.304 3 Q HA 0.442 4.782 4.340 0.000 0.000 0.260 3 Q C 0.255 176.163 176.000 -0.154 0.000 0.965 3 Q CA -0.155 55.581 55.803 -0.112 0.000 0.898 3 Q CB 0.879 29.537 28.738 -0.132 0.000 1.196 3 Q HN 0.327 nan 8.270 nan 0.000 0.402 4 S N 2.856 118.501 115.700 -0.092 0.000 2.579 4 S HA 0.085 4.555 4.470 0.000 0.000 0.275 4 S C 0.484 175.025 174.600 -0.098 0.000 1.345 4 S CA -0.435 57.735 58.200 -0.049 0.000 1.031 4 S CB 0.358 63.568 63.200 0.016 0.000 0.892 4 S HN 0.666 nan 8.310 nan 0.000 0.529 5 F N 1.025 120.983 119.950 0.014 0.000 2.365 5 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 5 F C 2.756 178.560 175.800 0.007 0.000 1.090 5 F CA 1.277 59.287 58.000 0.016 0.000 1.408 5 F CB -0.732 38.281 39.000 0.022 0.000 1.060 5 F HN 0.633 nan 8.300 nan 0.000 0.534 6 T N -1.495 113.151 114.554 0.154 0.000 2.777 6 T HA -0.217 4.133 4.350 0.000 0.000 0.266 6 T C 2.298 177.025 174.700 0.045 0.000 1.040 6 T CA 1.635 63.787 62.100 0.087 0.000 1.141 6 T CB -0.480 68.424 68.868 0.061 0.000 0.868 6 T HN 0.262 nan 8.240 nan 0.000 0.444 7 S N 0.660 116.368 115.700 0.013 0.000 2.368 7 S HA -0.040 4.430 4.470 0.000 0.000 0.224 7 S C 2.081 176.665 174.600 -0.027 0.000 1.029 7 S CA 0.826 59.015 58.200 -0.018 0.000 0.988 7 S CB -0.527 62.649 63.200 -0.041 0.000 0.838 7 S HN 0.462 nan 8.310 nan 0.000 0.462 8 I N 1.724 122.267 120.570 -0.046 0.000 2.163 8 I HA -0.182 3.988 4.170 0.000 0.000 0.243 8 I C 2.898 179.018 176.117 0.005 0.000 1.085 8 I CA 1.271 62.538 61.300 -0.054 0.000 1.347 8 I CB -0.631 37.296 38.000 -0.122 0.000 1.044 8 I HN 0.411 nan 8.210 nan 0.000 0.408 9 A N 0.703 123.555 122.820 0.053 0.000 1.902 9 A HA -0.252 4.068 4.320 0.000 0.000 0.217 9 A C 2.442 180.054 177.584 0.047 0.000 1.181 9 A CA 1.820 53.894 52.037 0.062 0.000 0.623 9 A CB -0.689 18.361 19.000 0.082 0.000 0.818 9 A HN 0.381 nan 8.150 nan 0.000 0.443 10 R N -0.186 120.337 120.500 0.038 0.000 2.083 10 R HA -0.122 4.218 4.340 0.000 0.000 0.237 10 R C 1.908 178.240 176.300 0.053 0.000 1.137 10 R CA 2.012 58.136 56.100 0.040 0.000 0.951 10 R CB -0.407 29.903 30.300 0.017 0.000 0.851 10 R HN 0.550 nan 8.270 nan 0.000 0.434 11 I N -0.044 120.537 120.570 0.019 0.000 2.233 11 I HA -0.117 4.053 4.170 0.000 0.000 0.243 11 I C 2.521 178.678 176.117 0.067 0.000 1.093 11 I CA 1.308 62.618 61.300 0.016 0.000 1.380 11 I CB -0.602 37.378 38.000 -0.033 0.000 1.067 11 I HN 0.407 nan 8.210 nan 0.000 0.413 12 G N 0.600 109.423 108.800 0.038 0.000 2.421 12 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 12 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 12 G C 1.272 176.204 174.900 0.053 0.000 1.171 12 G CA 0.912 46.032 45.100 0.033 0.000 0.775 12 G HN 0.271 nan 8.290 nan 0.000 0.543 13 D N -0.486 119.951 120.400 0.062 0.000 2.117 13 D HA -0.132 4.508 4.640 0.000 0.000 0.197 13 D C 1.925 178.260 176.300 0.059 0.000 0.987 13 D CA 0.784 54.814 54.000 0.051 0.000 0.829 13 D CB -0.368 40.462 40.800 0.050 0.000 0.961 13 D HN 0.413 nan 8.370 nan 0.000 0.460 14 Y N 1.274 121.567 120.300 -0.011 0.000 2.207 14 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 14 Y C 2.202 178.093 175.900 -0.014 0.000 1.156 14 Y CA 1.288 59.381 58.100 -0.012 0.000 1.182 14 Y CB -0.183 38.268 38.460 -0.015 0.000 0.979 14 Y HN -0.078 nan 8.280 nan 0.000 0.521 15 I N -1.069 119.577 120.570 0.127 0.000 2.286 15 I HA -0.273 3.897 4.170 0.000 0.000 0.245 15 I C 1.876 177.977 176.117 -0.027 0.000 1.104 15 I CA 0.488 61.819 61.300 0.052 0.000 1.397 15 I CB -0.352 37.686 38.000 0.065 0.000 1.072 15 I HN 0.213 nan 8.210 nan 0.000 0.417 16 L N 0.909 122.121 121.223 -0.019 0.000 2.083 16 L HA -0.178 4.162 4.340 0.000 0.000 0.209 16 L C 2.312 179.148 176.870 -0.057 0.000 1.083 16 L CA 1.843 56.666 54.840 -0.028 0.000 0.752 16 L CB -1.204 40.848 42.059 -0.011 0.000 0.899 16 L HN 0.241 nan 8.230 nan 0.000 0.433 17 K N -0.964 119.381 120.400 -0.091 0.000 2.288 17 K HA -0.031 4.289 4.320 0.000 0.000 0.201 17 K C 0.976 177.486 176.600 -0.151 0.000 1.048 17 K CA 0.266 56.483 56.287 -0.116 0.000 0.956 17 K CB -0.010 32.408 32.500 -0.136 0.000 0.746 17 K HN 0.089 nan 8.250 nan 0.000 0.461 18 S N 1.357 116.942 115.700 -0.191 0.000 2.411 18 S HA 0.180 4.651 4.470 0.000 0.000 0.294 18 S C -2.068 172.476 174.600 -0.093 0.000 1.115 18 S CA -1.938 56.156 58.200 -0.176 0.000 1.071 18 S CB 0.936 63.992 63.200 -0.239 0.000 0.967 18 S HN -0.128 nan 8.310 nan 0.000 0.488 19 P HA -0.143 nan 4.420 nan 0.000 0.216 19 P C 1.412 178.693 177.300 -0.032 0.000 1.150 19 P CA 0.850 63.924 63.100 -0.043 0.000 0.843 19 P CB 0.062 31.740 31.700 -0.037 0.000 0.787 20 V N -0.452 119.442 119.914 -0.033 0.000 2.229 20 V HA -0.199 3.921 4.120 0.000 0.000 0.243 20 V C 2.419 178.505 176.094 -0.013 0.000 1.042 20 V CA 1.585 63.873 62.300 -0.019 0.000 1.000 20 V CB -1.426 30.389 31.823 -0.014 0.000 0.637 20 V HN 0.025 nan 8.190 nan 0.000 0.446 21 L N 0.350 121.564 121.223 -0.014 0.000 2.079 21 L HA -0.145 4.195 4.340 0.000 0.000 0.210 21 L C 2.716 179.583 176.870 -0.005 0.000 1.081 21 L CA 2.280 57.121 54.840 0.001 0.000 0.752 21 L CB -1.710 40.361 42.059 0.021 0.000 0.896 21 L HN 0.496 nan 8.230 nan 0.000 0.433 22 S N -0.215 115.474 115.700 -0.018 0.000 2.348 22 S HA -0.246 4.224 4.470 0.000 0.000 0.221 22 S C 2.066 176.661 174.600 -0.008 0.000 1.033 22 S CA 1.573 59.763 58.200 -0.015 0.000 1.010 22 S CB -0.025 63.161 63.200 -0.024 0.000 0.891 22 S HN 0.362 nan 8.310 nan 0.000 0.442 23 K N -0.206 120.189 120.400 -0.009 0.000 2.362 23 K HA 0.000 4.321 4.320 0.000 0.000 0.200 23 K C 1.864 178.464 176.600 -0.001 0.000 1.046 23 K CA 0.797 57.082 56.287 -0.004 0.000 0.952 23 K CB -0.105 32.392 32.500 -0.005 0.000 0.753 23 K HN 0.358 nan 8.250 nan 0.000 0.466 24 L N -0.344 120.878 121.223 -0.001 0.000 2.253 24 L HA 0.010 4.350 4.340 0.000 0.000 0.205 24 L C 1.623 178.492 176.870 -0.001 0.000 1.078 24 L CA 1.248 56.088 54.840 0.000 0.000 0.805 24 L CB 0.008 42.067 42.059 0.001 0.000 0.963 24 L HN 0.154 nan 8.230 nan 0.000 0.459 25 C N -2.423 116.876 119.300 -0.003 0.000 2.513 25 C HA 0.120 4.580 4.460 0.000 0.000 0.292 25 C C 2.582 177.569 174.990 -0.006 0.000 1.359 25 C CA 0.296 59.309 59.018 -0.009 0.000 1.778 25 C CB -0.201 27.531 27.740 -0.012 0.000 2.180 25 C HN 0.348 nan 8.230 nan 0.000 0.509 26 V N 2.509 122.422 119.914 -0.001 0.000 2.282 26 V HA -0.191 3.929 4.120 0.000 0.000 0.249 26 V C -0.257 175.847 176.094 0.017 0.000 1.057 26 V CA 2.460 64.764 62.300 0.007 0.000 1.032 26 V CB -1.928 29.899 31.823 0.007 0.000 0.645 26 V HN 0.386 nan 8.190 nan 0.000 0.447 27 P HA -0.095 nan 4.420 nan 0.000 0.215 27 P C 1.907 179.227 177.300 0.033 0.000 1.153 27 P CA 1.266 64.380 63.100 0.023 0.000 0.853 27 P CB -0.083 31.628 31.700 0.017 0.000 0.788 28 V N -0.049 119.882 119.914 0.027 0.000 2.427 28 V HA -0.214 3.906 4.120 0.000 0.000 0.248 28 V C 2.419 178.555 176.094 0.069 0.000 1.051 28 V CA 2.106 64.430 62.300 0.039 0.000 1.048 28 V CB -1.763 30.067 31.823 0.013 0.000 0.666 28 V HN 0.096 nan 8.190 nan 0.000 0.456 29 A N 0.465 123.311 122.820 0.044 0.000 1.930 29 A HA -0.189 4.131 4.320 0.000 0.000 0.217 29 A C 2.081 179.746 177.584 0.135 0.000 1.175 29 A CA 1.828 53.907 52.037 0.070 0.000 0.627 29 A CB -0.600 18.407 19.000 0.013 0.000 0.815 29 A HN 0.566 nan 8.150 nan 0.000 0.443 30 N N -0.393 118.357 118.700 0.084 0.000 2.120 30 N HA -0.174 4.566 4.740 0.000 0.000 0.188 30 N C 1.871 177.422 175.510 0.068 0.000 1.024 30 N CA 1.721 54.813 53.050 0.069 0.000 0.852 30 N CB -0.429 38.085 38.487 0.045 0.000 1.003 30 N HN 0.658 nan 8.380 nan 0.000 0.424 31 Q N 0.150 119.998 119.800 0.079 0.000 2.119 31 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 31 Q C 1.877 177.928 176.000 0.085 0.000 0.972 31 Q CA 1.067 56.908 55.803 0.065 0.000 0.847 31 Q CB -0.522 28.255 28.738 0.065 0.000 0.903 31 Q HN 0.397 nan 8.270 nan 0.000 0.433 32 F N -0.005 119.940 119.950 -0.008 0.000 2.095 32 F HA -0.164 4.363 4.527 0.000 0.000 0.298 32 F C 1.708 177.510 175.800 0.002 0.000 1.104 32 F CA 1.570 59.570 58.000 -0.000 0.000 1.232 32 F CB -0.115 38.887 39.000 0.002 0.000 0.987 32 F HN 0.110 nan 8.300 nan 0.000 0.475 33 I N 0.464 121.071 120.570 0.061 0.000 2.226 33 I HA -0.334 3.836 4.170 0.000 0.000 0.245 33 I C 1.911 177.887 176.117 -0.235 0.000 1.100 33 I CA 1.237 62.502 61.300 -0.057 0.000 1.374 33 I CB -0.646 37.400 38.000 0.077 0.000 1.057 33 I HN 0.223 nan 8.210 nan 0.000 0.413 34 N N 0.917 119.525 118.700 -0.153 0.000 2.166 34 N HA -0.108 4.632 4.740 0.000 0.000 0.186 34 N C 1.914 177.301 175.510 -0.205 0.000 1.019 34 N CA 1.205 54.150 53.050 -0.175 0.000 0.856 34 N CB -0.312 38.127 38.487 -0.080 0.000 0.993 34 N HN 0.340 nan 8.380 nan 0.000 0.426 35 L N 0.485 121.597 121.223 -0.186 0.000 2.217 35 L HA 0.015 4.355 4.340 0.000 0.000 0.211 35 L C 2.317 179.038 176.870 -0.249 0.000 1.107 35 L CA 0.527 55.257 54.840 -0.184 0.000 0.783 35 L CB -0.385 41.591 42.059 -0.138 0.000 0.919 35 L HN 0.085 nan 8.230 nan 0.000 0.442 36 A N 0.053 122.666 122.820 -0.346 0.000 1.940 36 A HA -0.114 4.206 4.320 0.000 0.000 0.219 36 A C 2.000 179.465 177.584 -0.199 0.000 1.176 36 A CA 1.588 53.453 52.037 -0.288 0.000 0.631 36 A CB -0.911 17.962 19.000 -0.212 0.000 0.814 36 A HN 0.549 nan 8.150 nan 0.000 0.446 37 G N -2.040 106.574 108.800 -0.310 0.000 2.168 37 G HA2 -0.417 3.543 3.960 0.000 0.000 0.263 37 G HA3 -0.417 3.543 3.960 0.000 0.000 0.263 37 G C 0.677 175.401 174.900 -0.294 0.000 0.977 37 G CA 1.192 46.093 45.100 -0.331 0.000 0.659 37 G HN 1.363 nan 8.290 nan 0.000 0.533 38 Y N -0.080 120.126 120.300 -0.157 0.000 2.293 38 Y HA 0.195 4.745 4.550 0.000 0.000 0.291 38 Y C 2.365 178.178 175.900 -0.144 0.000 1.137 38 Y CA 1.445 59.469 58.100 -0.126 0.000 1.202 38 Y CB -0.484 37.944 38.460 -0.053 0.000 0.990 38 Y HN 0.259 nan 8.280 nan 0.000 0.537 39 K N 0.921 121.082 120.400 -0.397 0.000 2.209 39 K HA -0.095 4.225 4.320 0.000 0.000 0.204 39 K C 1.681 178.077 176.600 -0.339 0.000 1.048 39 K CA 1.470 57.616 56.287 -0.236 0.000 0.940 39 K CB -0.144 32.187 32.500 -0.282 0.000 0.729 39 K HN 0.416 nan 8.250 nan 0.000 0.451 40 K N 0.206 120.216 120.400 -0.651 0.000 2.439 40 K HA -0.039 4.281 4.320 0.000 0.000 0.197 40 K C 0.935 177.247 176.600 -0.480 0.000 1.041 40 K CA 0.478 56.080 56.287 -1.141 0.000 0.970 40 K CB 0.198 31.950 32.500 -1.246 0.000 0.773 40 K HN -0.027 nan 8.250 nan 0.000 0.479 41 L N -0.434 120.647 121.223 -0.236 0.000 2.640 41 L HA 0.215 4.555 4.340 0.000 0.000 0.230 41 L C 0.924 177.765 176.870 -0.049 0.000 1.123 41 L CA 0.560 55.339 54.840 -0.103 0.000 0.900 41 L CB 0.269 42.273 42.059 -0.091 0.000 1.146 41 L HN 0.347 nan 8.230 nan 0.000 0.484 42 G N -0.198 108.593 108.800 -0.016 0.000 2.137 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 42 G C 0.147 175.070 174.900 0.038 0.000 1.002 42 G CA 0.269 45.391 45.100 0.037 0.000 0.702 42 G HN 0.261 nan 8.290 nan 0.000 0.515 43 L N -0.538 120.728 121.223 0.072 0.000 2.334 43 L HA 0.657 4.997 4.340 0.000 0.000 0.272 43 L C 0.646 177.665 176.870 0.249 0.000 1.020 43 L CA -1.031 53.872 54.840 0.105 0.000 0.812 43 L CB 1.512 43.604 42.059 0.055 0.000 1.264 43 L HN -0.005 nan 8.230 nan 0.000 0.439 44 K N 0.418 120.925 120.400 0.178 0.000 2.166 44 K HA 0.243 4.563 4.320 0.000 0.000 0.245 44 K C 0.428 177.024 176.600 -0.006 0.000 0.967 44 K CA -0.691 55.744 56.287 0.247 0.000 0.863 44 K CB 1.741 34.411 32.500 0.283 0.000 1.107 44 K HN 0.347 nan 8.250 nan 0.000 0.436 45 F N 2.200 122.043 119.950 -0.178 0.000 2.120 45 F HA -0.250 4.277 4.527 0.000 0.000 0.300 45 F C 1.274 176.939 175.800 -0.225 0.000 1.095 45 F CA 1.967 59.684 58.000 -0.472 0.000 1.249 45 F CB 0.039 38.892 39.000 -0.246 0.000 0.995 45 F HN 0.622 nan 8.300 nan 0.000 0.480 46 D N 0.337 120.599 120.400 -0.231 0.000 2.311 46 D HA -0.160 4.480 4.640 0.000 0.000 0.212 46 D C 1.702 177.812 176.300 -0.317 0.000 0.972 46 D CA 1.282 55.048 54.000 -0.389 0.000 0.887 46 D CB -0.461 39.956 40.800 -0.638 0.000 0.915 46 D HN 0.406 nan 8.370 nan 0.000 0.497 47 D N -0.489 119.811 120.400 -0.167 0.000 2.269 47 D HA -0.059 4.581 4.640 0.000 0.000 0.208 47 D C 1.751 177.915 176.300 -0.226 0.000 0.963 47 D CA 0.229 54.173 54.000 -0.094 0.000 0.864 47 D CB 0.086 40.863 40.800 -0.037 0.000 0.936 47 D HN 0.181 nan 8.370 nan 0.000 0.505 48 L N 0.649 121.613 121.223 -0.431 0.000 2.395 48 L HA 0.105 4.445 4.340 0.000 0.000 0.218 48 L C 0.810 177.463 176.870 -0.362 0.000 1.130 48 L CA 0.177 54.757 54.840 -0.432 0.000 0.826 48 L CB -0.441 41.251 42.059 -0.610 0.000 0.941 48 L HN -0.037 nan 8.230 nan 0.000 0.451 49 I N 0.901 121.242 120.570 -0.383 0.000 2.662 49 I HA -0.017 4.153 4.170 0.000 0.000 0.285 49 I C 1.004 177.077 176.117 -0.073 0.000 1.161 49 I CA -0.213 60.984 61.300 -0.171 0.000 1.415 49 I CB 0.248 38.190 38.000 -0.096 0.000 1.385 49 I HN 0.084 nan 8.210 nan 0.000 0.552 50 A N 6.363 129.170 122.820 -0.021 0.000 2.545 50 A HA 0.013 4.333 4.320 0.000 0.000 0.253 50 A C 1.228 178.818 177.584 0.010 0.000 1.074 50 A CA -0.094 51.940 52.037 -0.004 0.000 0.760 50 A CB -0.145 18.861 19.000 0.011 0.000 1.005 50 A HN 0.919 nan 8.150 nan 0.000 0.506 51 E N 1.765 121.964 120.200 -0.001 0.000 2.472 51 E HA 0.023 4.373 4.350 0.000 0.000 0.196 51 E C -0.345 176.260 176.600 0.008 0.000 1.033 51 E CA 0.222 56.623 56.400 0.002 0.000 0.886 51 E CB 0.027 29.722 29.700 -0.008 0.000 0.944 51 E HN 0.661 nan 8.360 nan 0.000 0.492 52 E N 3.018 123.224 120.200 0.010 0.000 2.467 52 E HA 0.108 4.458 4.350 0.000 0.000 0.321 52 E C -0.725 175.883 176.600 0.014 0.000 1.388 52 E CA -0.094 56.312 56.400 0.010 0.000 1.508 52 E CB -0.444 29.261 29.700 0.008 0.000 1.250 52 E HN 0.368 nan 8.360 nan 0.000 0.500 53 N N -1.214 117.496 118.700 0.016 0.000 2.598 53 N HA 0.185 4.925 4.740 0.000 0.000 0.263 53 N C -2.455 173.067 175.510 0.019 0.000 1.254 53 N CA -1.529 51.533 53.050 0.020 0.000 0.863 53 N CB 2.018 40.523 38.487 0.030 0.000 1.586 53 N HN -0.234 nan 8.380 nan 0.000 0.491 54 P HA -0.132 nan 4.420 nan 0.000 0.216 54 P C 1.567 178.879 177.300 0.020 0.000 1.150 54 P CA 0.895 64.005 63.100 0.017 0.000 0.843 54 P CB 0.354 32.064 31.700 0.016 0.000 0.787 55 I N -0.787 119.801 120.570 0.030 0.000 2.142 55 I HA -0.183 3.987 4.170 0.000 0.000 0.240 55 I C 2.581 178.713 176.117 0.024 0.000 1.078 55 I CA 1.453 62.774 61.300 0.036 0.000 1.343 55 I CB -1.336 36.700 38.000 0.060 0.000 1.046 55 I HN -0.025 nan 8.210 nan 0.000 0.405 56 M N -0.036 119.578 119.600 0.023 0.000 2.159 56 M HA -0.179 4.301 4.480 0.000 0.000 0.263 56 M C 2.178 178.472 176.300 -0.010 0.000 1.063 56 M CA 1.446 56.746 55.300 0.001 0.000 1.110 56 M CB -0.925 31.680 32.600 0.008 0.000 1.374 56 M HN 0.285 nan 8.290 nan 0.000 0.411 57 Q N -0.754 119.045 119.800 -0.002 0.000 2.119 57 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 57 Q C 2.024 178.016 176.000 -0.012 0.000 0.972 57 Q CA 1.637 57.435 55.803 -0.008 0.000 0.847 57 Q CB -0.834 27.903 28.738 -0.002 0.000 0.903 57 Q HN 0.483 nan 8.270 nan 0.000 0.433 58 T N 1.281 115.833 114.554 -0.002 0.000 2.737 58 T HA -0.077 4.273 4.350 0.000 0.000 0.265 58 T C 1.860 176.558 174.700 -0.003 0.000 1.038 58 T CA 1.367 63.469 62.100 0.003 0.000 1.144 58 T CB -0.228 68.651 68.868 0.018 0.000 0.866 58 T HN 0.401 nan 8.240 nan 0.000 0.434 59 A N 1.452 124.271 122.820 -0.002 0.000 1.865 59 A HA -0.027 4.293 4.320 0.000 0.000 0.217 59 A C 2.301 179.820 177.584 -0.108 0.000 1.191 59 A CA 1.357 53.389 52.037 -0.009 0.000 0.623 59 A CB -0.982 18.012 19.000 -0.012 0.000 0.826 59 A HN 0.471 nan 8.150 nan 0.000 0.444 60 L N -1.077 120.094 121.223 -0.087 0.000 2.131 60 L HA -0.180 4.160 4.340 0.000 0.000 0.210 60 L C 2.778 179.576 176.870 -0.120 0.000 1.092 60 L CA 1.719 56.497 54.840 -0.102 0.000 0.759 60 L CB -0.441 41.584 42.059 -0.056 0.000 0.903 60 L HN 0.507 nan 8.230 nan 0.000 0.435 61 R N 0.436 120.883 120.500 -0.088 0.000 2.092 61 R HA -0.147 4.193 4.340 0.000 0.000 0.231 61 R C 2.284 178.520 176.300 -0.107 0.000 1.119 61 R CA 1.288 57.342 56.100 -0.078 0.000 0.970 61 R CB 0.007 30.282 30.300 -0.042 0.000 0.864 61 R HN 0.142 nan 8.270 nan 0.000 0.440 62 R N -0.015 120.409 120.500 -0.127 0.000 2.240 62 R HA 0.068 4.408 4.340 0.000 0.000 0.203 62 R C 0.059 176.135 176.300 -0.374 0.000 1.011 62 R CA -0.035 55.980 56.100 -0.143 0.000 1.007 62 R CB -0.099 30.206 30.300 0.009 0.000 0.911 62 R HN 0.076 nan 8.270 nan 0.000 0.468 63 L N 2.919 123.833 121.223 -0.515 0.000 2.513 63 L HA 0.113 4.453 4.340 0.000 0.000 0.272 63 L C -2.096 174.576 176.870 -0.331 0.000 1.187 63 L CA -1.837 52.635 54.840 -0.614 0.000 0.895 63 L CB 0.190 42.019 42.059 -0.384 0.000 1.147 63 L HN -0.024 nan 8.230 nan 0.000 0.483 64 P HA -0.005 nan 4.420 nan 0.000 0.266 64 P C 0.241 177.412 177.300 -0.215 0.000 1.195 64 P CA -0.025 62.985 63.100 -0.151 0.000 0.768 64 P CB 0.575 32.241 31.700 -0.058 0.000 0.838 65 E N 1.641 121.692 120.200 -0.248 0.000 2.086 65 E HA -0.288 4.062 4.350 0.000 0.000 0.205 65 E C 1.567 177.836 176.600 -0.551 0.000 1.027 65 E CA 2.070 58.191 56.400 -0.465 0.000 0.830 65 E CB -0.247 29.236 29.700 -0.362 0.000 0.751 65 E HN 0.659 nan 8.360 nan 0.000 0.456 66 D N 0.856 121.121 120.400 -0.225 0.000 2.123 66 D HA -0.237 4.403 4.640 0.000 0.000 0.196 66 D C 1.529 177.776 176.300 -0.088 0.000 0.992 66 D CA 1.432 55.393 54.000 -0.065 0.000 0.833 66 D CB -0.465 40.335 40.800 0.000 0.000 0.954 66 D HN 0.314 nan 8.370 nan 0.000 0.455 67 E N 0.179 120.295 120.200 -0.140 0.000 2.152 67 E HA -0.097 4.253 4.350 0.000 0.000 0.192 67 E C 2.138 178.620 176.600 -0.197 0.000 0.983 67 E CA 0.873 57.169 56.400 -0.173 0.000 0.818 67 E CB -0.054 29.543 29.700 -0.171 0.000 0.758 67 E HN 0.229 nan 8.360 nan 0.000 0.467 68 S N -0.148 115.411 115.700 -0.236 0.000 2.368 68 S HA -0.140 4.330 4.470 0.000 0.000 0.224 68 S C 1.811 176.358 174.600 -0.088 0.000 1.029 68 S CA 0.941 59.017 58.200 -0.206 0.000 0.988 68 S CB -0.231 62.792 63.200 -0.295 0.000 0.838 68 S HN 0.365 nan 8.310 nan 0.000 0.462 69 Y N 1.179 121.458 120.300 -0.035 0.000 2.181 69 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 69 Y C 2.815 178.722 175.900 0.011 0.000 1.146 69 Y CA 0.512 58.606 58.100 -0.011 0.000 1.164 69 Y CB -0.380 38.069 38.460 -0.019 0.000 0.982 69 Y HN 0.400 nan 8.280 nan 0.000 0.515 70 A N 0.401 123.300 122.820 0.131 0.000 1.930 70 A HA -0.197 4.123 4.320 0.000 0.000 0.217 70 A C 2.196 179.817 177.584 0.062 0.000 1.175 70 A CA 1.494 53.585 52.037 0.090 0.000 0.627 70 A CB -0.636 18.365 19.000 0.001 0.000 0.815 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 R N -0.396 120.084 120.500 -0.033 0.000 2.096 71 R HA -0.093 4.248 4.340 0.000 0.000 0.235 71 R C 2.316 178.637 176.300 0.035 0.000 1.127 71 R CA 1.313 57.389 56.100 -0.041 0.000 0.968 71 R CB -0.373 29.891 30.300 -0.060 0.000 0.861 71 R HN 0.453 nan 8.270 nan 0.000 0.440 72 A N 0.248 123.116 122.820 0.080 0.000 1.883 72 A HA -0.242 4.079 4.320 0.000 0.000 0.217 72 A C 2.002 179.660 177.584 0.122 0.000 1.186 72 A CA 1.445 53.546 52.037 0.106 0.000 0.624 72 A CB -0.949 18.139 19.000 0.147 0.000 0.822 72 A HN 0.593 nan 8.150 nan 0.000 0.444 73 Y N 0.757 121.080 120.300 0.038 0.000 2.145 73 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 73 Y C 2.481 178.396 175.900 0.026 0.000 1.145 73 Y CA 2.018 60.136 58.100 0.030 0.000 1.148 73 Y CB -0.390 38.083 38.460 0.022 0.000 0.981 73 Y HN 0.267 nan 8.280 nan 0.000 0.507 74 R N -0.078 120.343 120.500 -0.132 0.000 2.091 74 R HA -0.163 4.177 4.340 0.000 0.000 0.238 74 R C 2.326 178.514 176.300 -0.186 0.000 1.136 74 R CA 1.964 57.941 56.100 -0.206 0.000 0.959 74 R CB -0.555 29.713 30.300 -0.054 0.000 0.856 74 R HN 0.413 nan 8.270 nan 0.000 0.437 75 I N 0.618 121.129 120.570 -0.097 0.000 2.202 75 I HA -0.282 3.889 4.170 0.000 0.000 0.242 75 I C 2.323 178.422 176.117 -0.029 0.000 1.091 75 I CA 1.374 62.629 61.300 -0.074 0.000 1.368 75 I CB -0.223 37.786 38.000 0.015 0.000 1.058 75 I HN 0.113 nan 8.210 nan 0.000 0.410 76 I N 0.303 120.874 120.570 0.002 0.000 2.179 76 I HA -0.306 3.864 4.170 0.000 0.000 0.242 76 I C 2.820 178.909 176.117 -0.047 0.000 1.088 76 I CA 1.238 62.565 61.300 0.045 0.000 1.357 76 I CB -0.507 37.517 38.000 0.040 0.000 1.051 76 I HN 0.233 nan 8.210 nan 0.000 0.409 77 R N 1.610 121.965 120.500 -0.241 0.000 2.091 77 R HA -0.207 4.133 4.340 0.000 0.000 0.238 77 R C 2.265 178.472 176.300 -0.155 0.000 1.136 77 R CA 1.841 57.779 56.100 -0.270 0.000 0.959 77 R CB -0.297 29.651 30.300 -0.587 0.000 0.856 77 R HN 0.368 nan 8.270 nan 0.000 0.437 78 A N 0.179 122.892 122.820 -0.178 0.000 1.933 78 A HA -0.172 4.148 4.320 0.000 0.000 0.218 78 A C 1.840 179.326 177.584 -0.164 0.000 1.175 78 A CA 1.610 53.542 52.037 -0.174 0.000 0.628 78 A CB -0.737 18.126 19.000 -0.228 0.000 0.814 78 A HN 0.576 nan 8.150 nan 0.000 0.444 79 H N -1.611 117.417 119.070 -0.070 0.000 2.353 79 H HA -0.126 4.430 4.556 0.000 0.000 0.300 79 H C 2.326 177.617 175.328 -0.061 0.000 1.090 79 H CA 1.743 57.755 56.048 -0.059 0.000 1.327 79 H CB 0.080 29.812 29.762 -0.049 0.000 1.383 79 H HN 0.555 nan 8.280 nan 0.000 0.508 80 Q N 0.269 120.106 119.800 0.061 0.000 2.084 80 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 80 Q C 2.079 178.081 176.000 0.003 0.000 0.978 80 Q CA 2.193 58.010 55.803 0.023 0.000 0.844 80 Q CB -0.314 28.434 28.738 0.016 0.000 0.898 80 Q HN 0.366 nan 8.270 nan 0.000 0.426 81 T N 0.312 114.862 114.554 -0.008 0.000 2.777 81 T HA -0.145 4.205 4.350 0.000 0.000 0.266 81 T C 1.506 176.192 174.700 -0.023 0.000 1.040 81 T CA 1.383 63.488 62.100 0.009 0.000 1.141 81 T CB -0.307 68.566 68.868 0.008 0.000 0.868 81 T HN 0.388 nan 8.240 nan 0.000 0.444 82 E N 1.759 121.923 120.200 -0.060 0.000 2.051 82 E HA -0.124 4.226 4.350 0.000 0.000 0.192 82 E C 2.037 178.487 176.600 -0.250 0.000 0.991 82 E CA 1.000 57.337 56.400 -0.106 0.000 0.799 82 E CB -0.522 29.134 29.700 -0.072 0.000 0.748 82 E HN 0.561 nan 8.360 nan 0.000 0.449 83 L N -0.334 120.773 121.223 -0.193 0.000 2.275 83 L HA 0.030 4.370 4.340 0.000 0.000 0.215 83 L C 2.080 178.725 176.870 -0.375 0.000 1.119 83 L CA 2.121 56.793 54.840 -0.280 0.000 0.790 83 L CB -1.467 40.531 42.059 -0.102 0.000 0.919 83 L HN 0.181 nan 8.230 nan 0.000 0.443 84 T N -4.771 109.665 114.554 -0.196 0.000 3.129 84 T HA 0.034 4.384 4.350 0.000 0.000 0.251 84 T C 0.500 175.164 174.700 -0.059 0.000 1.117 84 T CA 0.231 62.316 62.100 -0.026 0.000 1.034 84 T CB -0.818 68.151 68.868 0.168 0.000 0.968 84 T HN 0.584 nan 8.240 nan 0.000 0.526 85 H N 0.614 119.653 119.070 -0.051 0.000 2.770 85 H HA -0.133 4.423 4.556 0.000 0.000 0.309 85 H C -0.328 174.820 175.328 -0.300 0.000 1.206 85 H CA 1.207 57.162 56.048 -0.154 0.000 1.147 85 H CB -2.263 27.391 29.762 -0.180 0.000 1.422 85 H HN 0.715 nan 8.280 nan 0.000 0.420 86 H N -1.446 117.663 119.070 0.065 0.000 2.908 86 H HA 0.699 5.255 4.556 0.000 0.000 0.350 86 H C 0.324 175.680 175.328 0.046 0.000 1.217 86 H CA -0.807 55.280 56.048 0.065 0.000 1.168 86 H CB 1.608 31.407 29.762 0.062 0.000 1.891 86 H HN -0.001 nan 8.280 nan 0.000 0.566 87 L N 1.182 122.548 121.223 0.239 0.000 2.313 87 L HA 0.398 4.738 4.340 0.000 0.000 0.268 87 L C -0.338 176.673 176.870 0.236 0.000 1.010 87 L CA -0.891 54.047 54.840 0.164 0.000 0.814 87 L CB 1.386 43.539 42.059 0.158 0.000 1.304 87 L HN 0.236 nan 8.230 nan 0.000 0.441 88 L N 1.315 122.694 121.223 0.260 0.000 2.472 88 L HA 0.242 4.582 4.340 0.000 0.000 0.260 88 L C -2.076 175.025 176.870 0.385 0.000 1.209 88 L CA -1.540 53.472 54.840 0.287 0.000 0.817 88 L CB 0.318 42.550 42.059 0.287 0.000 1.106 88 L HN 0.258 nan 8.230 nan 0.000 0.479 89 P HA 0.076 nan 4.420 nan 0.000 0.268 89 P C 0.120 177.261 177.300 -0.266 0.000 1.205 89 P CA -0.068 63.026 63.100 -0.011 0.000 0.771 89 P CB 0.545 32.226 31.700 -0.031 0.000 0.858 90 R N 2.798 122.900 120.500 -0.664 0.000 2.140 90 R HA -0.278 4.062 4.340 0.000 0.000 0.250 90 R C 1.620 177.462 176.300 -0.764 0.000 1.150 90 R CA 2.585 57.848 56.100 -1.395 0.000 0.966 90 R CB -0.611 29.077 30.300 -1.021 0.000 0.869 90 R HN 0.672 nan 8.270 nan 0.000 0.445 91 N N -0.362 118.123 118.700 -0.359 0.000 2.453 91 N HA -0.147 4.593 4.740 0.000 0.000 0.183 91 N C 0.800 176.281 175.510 -0.049 0.000 1.041 91 N CA 1.070 54.022 53.050 -0.164 0.000 0.900 91 N CB 0.023 38.447 38.487 -0.105 0.000 0.961 91 N HN 0.361 nan 8.380 nan 0.000 0.443 92 E N -1.036 119.160 120.200 -0.007 0.000 2.474 92 E HA 0.029 4.379 4.350 0.000 0.000 0.195 92 E C -0.436 176.324 176.600 0.266 0.000 1.039 92 E CA -0.432 56.043 56.400 0.125 0.000 0.881 92 E CB 0.145 29.925 29.700 0.134 0.000 0.970 92 E HN 0.337 nan 8.360 nan 0.000 0.486 93 W N 1.317 122.627 121.300 0.017 0.000 2.158 93 W HA 0.080 4.740 4.660 0.000 0.000 0.339 93 W C 0.649 177.182 176.519 0.023 0.000 1.294 93 W CA -1.064 56.288 57.345 0.012 0.000 1.231 93 W CB 0.083 29.541 29.460 -0.003 0.000 1.143 93 W HN -0.073 nan 8.180 nan 0.000 0.571 94 I N 3.532 124.244 120.570 0.237 0.000 2.533 94 I HA -0.021 4.149 4.170 0.000 0.000 0.284 94 I C 0.785 176.997 176.117 0.160 0.000 1.109 94 I CA -0.557 60.844 61.300 0.169 0.000 1.412 94 I CB -0.316 37.776 38.000 0.153 0.000 1.396 94 I HN 0.201 nan 8.210 nan 0.000 0.543 95 K N 4.574 125.058 120.400 0.139 0.000 2.202 95 K HA 0.314 4.634 4.320 0.000 0.000 0.264 95 K C 1.129 177.791 176.600 0.103 0.000 1.010 95 K CA -0.260 56.097 56.287 0.117 0.000 0.940 95 K CB 1.055 33.610 32.500 0.093 0.000 0.983 95 K HN 0.668 nan 8.250 nan 0.000 0.475 96 A N 2.587 125.458 122.820 0.086 0.000 1.927 96 A HA -0.279 4.041 4.320 0.000 0.000 0.220 96 A C 1.905 179.542 177.584 0.088 0.000 1.185 96 A CA 1.748 53.833 52.037 0.080 0.000 0.639 96 A CB -0.466 18.571 19.000 0.062 0.000 0.820 96 A HN 0.797 nan 8.150 nan 0.000 0.451 97 Q N -0.144 119.703 119.800 0.078 0.000 2.224 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 97 Q C 1.658 177.712 176.000 0.089 0.000 0.970 97 Q CA 1.682 57.529 55.803 0.074 0.000 0.865 97 Q CB -0.242 28.532 28.738 0.060 0.000 0.922 97 Q HN 0.831 nan 8.270 nan 0.000 0.445 98 E N 0.302 120.562 120.200 0.100 0.000 2.385 98 E HA -0.065 4.285 4.350 0.000 0.000 0.194 98 E C 0.109 176.800 176.600 0.151 0.000 1.013 98 E CA 0.234 56.702 56.400 0.113 0.000 0.866 98 E CB 0.149 29.914 29.700 0.107 0.000 0.832 98 E HN 0.200 nan 8.360 nan 0.000 0.500 99 D N 1.602 122.102 120.400 0.167 0.000 2.885 99 D HA 0.021 4.662 4.640 0.000 0.000 0.234 99 D C -0.842 175.585 176.300 0.212 0.000 1.129 99 D CA 0.017 54.152 54.000 0.226 0.000 0.991 99 D CB -0.198 40.750 40.800 0.247 0.000 1.137 99 D HN -0.203 nan 8.370 nan 0.000 0.459 100 V N 3.030 123.069 119.914 0.208 0.000 2.607 100 V HA 0.272 4.392 4.120 0.000 0.000 0.289 100 V C -1.640 174.578 176.094 0.206 0.000 1.053 100 V CA -1.344 61.068 62.300 0.188 0.000 0.996 100 V CB 1.675 33.600 31.823 0.171 0.000 0.995 100 V HN 0.309 nan 8.190 nan 0.000 0.476 101 P HA 0.078 nan 4.420 nan 0.000 0.237 101 P C 0.200 177.492 177.300 -0.013 0.000 1.788 101 P CA -0.165 62.951 63.100 0.027 0.000 1.061 101 P CB -0.361 31.358 31.700 0.031 0.000 1.967 102 Y N 0.541 120.884 120.300 0.072 0.000 2.352 102 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 102 Y C 1.554 177.541 175.900 0.144 0.000 1.136 102 Y CA 0.681 58.836 58.100 0.092 0.000 1.227 102 Y CB -0.848 37.657 38.460 0.075 0.000 0.991 102 Y HN 0.076 nan 8.280 nan 0.000 0.545 103 L N -0.410 120.441 121.223 -0.620 0.000 2.408 103 L HA 0.146 4.487 4.340 0.000 0.000 0.215 103 L C 2.041 178.813 176.870 -0.164 0.000 1.081 103 L CA 0.608 55.268 54.840 -0.301 0.000 0.840 103 L CB -0.719 40.978 42.059 -0.602 0.000 1.002 103 L HN 0.348 nan 8.230 nan 0.000 0.468 104 L N 1.526 122.588 121.223 -0.268 0.000 2.034 104 L HA -0.159 4.181 4.340 0.000 0.000 0.217 104 L C -0.631 176.136 176.870 -0.172 0.000 1.077 104 L CA 2.473 57.153 54.840 -0.267 0.000 0.769 104 L CB -1.695 40.261 42.059 -0.172 0.000 0.890 104 L HN 0.231 nan 8.230 nan 0.000 0.435 105 P HA -0.213 nan 4.420 nan 0.000 0.218 105 P C 1.317 178.461 177.300 -0.261 0.000 1.149 105 P CA 1.749 64.719 63.100 -0.217 0.000 0.817 105 P CB -0.240 31.282 31.700 -0.296 0.000 0.785 106 Y N -0.232 120.016 120.300 -0.086 0.000 2.263 106 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 106 Y C 2.720 178.567 175.900 -0.088 0.000 1.130 106 Y CA 0.754 58.812 58.100 -0.071 0.000 1.179 106 Y CB -1.047 37.374 38.460 -0.064 0.000 0.998 106 Y HN -0.186 nan 8.280 nan 0.000 0.532 107 I N -0.411 120.155 120.570 -0.007 0.000 2.202 107 I HA -0.308 3.862 4.170 0.000 0.000 0.242 107 I C 2.070 178.166 176.117 -0.034 0.000 1.091 107 I CA 1.327 62.578 61.300 -0.081 0.000 1.368 107 I CB -0.501 37.308 38.000 -0.318 0.000 1.058 107 I HN 0.195 nan 8.210 nan 0.000 0.410 108 L N 0.342 121.535 121.223 -0.050 0.000 2.079 108 L HA -0.242 4.098 4.340 0.000 0.000 0.210 108 L C 2.604 179.472 176.870 -0.004 0.000 1.081 108 L CA 1.496 56.333 54.840 -0.004 0.000 0.752 108 L CB -0.613 41.437 42.059 -0.015 0.000 0.896 108 L HN 0.338 nan 8.230 nan 0.000 0.433 109 E N 0.393 120.578 120.200 -0.025 0.000 2.051 109 E HA -0.238 4.112 4.350 0.000 0.000 0.192 109 E C 2.245 178.851 176.600 0.009 0.000 0.991 109 E CA 1.195 57.584 56.400 -0.017 0.000 0.799 109 E CB -0.000 29.676 29.700 -0.039 0.000 0.748 109 E HN 0.446 nan 8.360 nan 0.000 0.449 110 A N 1.091 123.925 122.820 0.024 0.000 1.902 110 A HA -0.216 4.105 4.320 0.000 0.000 0.217 110 A C 1.933 179.535 177.584 0.031 0.000 1.181 110 A CA 1.623 53.678 52.037 0.031 0.000 0.623 110 A CB -0.500 18.522 19.000 0.037 0.000 0.818 110 A HN 0.331 nan 8.150 nan 0.000 0.443 111 E N -0.272 119.950 120.200 0.038 0.000 2.077 111 E HA -0.118 4.232 4.350 0.000 0.000 0.193 111 E C 2.330 178.949 176.600 0.032 0.000 0.989 111 E CA 0.908 57.336 56.400 0.046 0.000 0.800 111 E CB -0.278 29.464 29.700 0.071 0.000 0.746 111 E HN 0.625 nan 8.360 nan 0.000 0.452 112 A N 1.563 124.398 122.820 0.025 0.000 1.902 112 A HA -0.103 4.217 4.320 0.000 0.000 0.217 112 A C 2.399 179.992 177.584 0.014 0.000 1.181 112 A CA 1.677 53.724 52.037 0.017 0.000 0.623 112 A CB -0.594 18.412 19.000 0.010 0.000 0.818 112 A HN 0.290 nan 8.150 nan 0.000 0.443 113 A N -0.159 122.670 122.820 0.014 0.000 1.902 113 A HA 0.176 4.496 4.320 0.000 0.000 0.217 113 A C 2.507 180.100 177.584 0.015 0.000 1.181 113 A CA 2.079 54.124 52.037 0.013 0.000 0.623 113 A CB -1.013 17.996 19.000 0.015 0.000 0.818 113 A HN 1.042 nan 8.150 nan 0.000 0.443 114 A N -0.133 122.698 122.820 0.018 0.000 1.902 114 A HA -0.147 4.173 4.320 0.000 0.000 0.217 114 A C 2.071 179.664 177.584 0.016 0.000 1.181 114 A CA 2.356 54.404 52.037 0.018 0.000 0.623 114 A CB -0.407 18.606 19.000 0.023 0.000 0.818 114 A HN 0.447 nan 8.150 nan 0.000 0.443 115 K N 0.461 120.871 120.400 0.017 0.000 2.057 115 K HA -0.172 4.148 4.320 0.000 0.000 0.207 115 K C 1.940 178.546 176.600 0.010 0.000 1.049 115 K CA 2.088 58.383 56.287 0.014 0.000 0.931 115 K CB -0.351 32.158 32.500 0.015 0.000 0.714 115 K HN 0.616 nan 8.250 nan 0.000 0.440 116 E N 0.255 120.461 120.200 0.010 0.000 2.072 116 E HA -0.231 4.119 4.350 0.000 0.000 0.191 116 E C 1.925 178.530 176.600 0.007 0.000 0.985 116 E CA 1.236 57.641 56.400 0.008 0.000 0.801 116 E CB -0.087 29.617 29.700 0.007 0.000 0.750 116 E HN 0.326 nan 8.360 nan 0.000 0.452 117 K N 0.496 120.901 120.400 0.008 0.000 2.057 117 K HA -0.224 4.096 4.320 0.000 0.000 0.207 117 K C 1.890 178.494 176.600 0.007 0.000 1.049 117 K CA 1.914 58.205 56.287 0.007 0.000 0.931 117 K CB -0.168 32.337 32.500 0.009 0.000 0.714 117 K HN 0.064 nan 8.250 nan 0.000 0.440 118 D N 0.349 120.753 120.400 0.007 0.000 2.117 118 D HA -0.157 4.483 4.640 0.000 0.000 0.197 118 D C 1.471 177.774 176.300 0.005 0.000 0.987 118 D CA 1.462 55.466 54.000 0.006 0.000 0.829 118 D CB 0.171 40.975 40.800 0.007 0.000 0.961 118 D HN 0.341 nan 8.370 nan 0.000 0.460 119 E N -0.405 119.798 120.200 0.005 0.000 2.072 119 E HA -0.101 4.249 4.350 0.000 0.000 0.191 119 E C 2.320 178.922 176.600 0.003 0.000 0.985 119 E CA 0.607 57.010 56.400 0.004 0.000 0.801 119 E CB -0.056 29.646 29.700 0.004 0.000 0.750 119 E HN 0.361 nan 8.360 nan 0.000 0.452 120 L N 1.102 122.327 121.223 0.004 0.000 2.141 120 L HA -0.163 4.177 4.340 0.000 0.000 0.209 120 L C 1.684 178.556 176.870 0.003 0.000 1.094 120 L CA 0.719 55.561 54.840 0.003 0.000 0.763 120 L CB -0.179 41.883 42.059 0.004 0.000 0.908 120 L HN 0.043 nan 8.230 nan 0.000 0.437 121 D N -0.136 120.266 120.400 0.004 0.000 2.269 121 D HA -0.091 4.549 4.640 0.000 0.000 0.208 121 D C 1.095 177.396 176.300 0.003 0.000 0.963 121 D CA 0.884 54.886 54.000 0.003 0.000 0.864 121 D CB -0.031 40.771 40.800 0.004 0.000 0.936 121 D HN 0.291 nan 8.370 nan 0.000 0.505 122 N N 0.549 119.251 118.700 0.002 0.000 2.291 122 N HA 0.117 4.857 4.740 0.000 0.000 0.244 122 N C 0.288 175.798 175.510 0.001 0.000 1.216 122 N CA -0.145 52.906 53.050 0.002 0.000 0.879 122 N CB 1.037 39.525 38.487 0.002 0.000 1.167 122 N HN 0.320 nan 8.380 nan 0.000 0.515 123 I N -0.994 119.577 120.570 0.002 0.000 2.752 123 I HA 0.161 4.331 4.170 0.000 0.000 0.287 123 I C 0.064 176.182 176.117 0.001 0.000 1.188 123 I CA 0.099 61.400 61.300 0.001 0.000 1.427 123 I CB 0.647 38.648 38.000 0.002 0.000 1.365 123 I HN -0.196 nan 8.210 nan 0.000 0.585 124 E N 4.771 124.971 120.200 0.001 0.000 2.191 124 E HA 0.489 4.839 4.350 0.000 0.000 0.274 124 E C -0.889 175.711 176.600 0.000 0.000 0.948 124 E CA -1.016 55.384 56.400 0.000 0.000 0.802 124 E CB 2.588 32.288 29.700 0.000 0.000 1.137 124 E HN 0.635 nan 8.360 nan 0.000 0.397 125 V N -0.002 119.912 119.914 0.000 0.000 2.370 125 V HA 0.403 4.523 4.120 0.000 0.000 0.283 125 V C -0.075 176.019 176.094 0.000 0.000 1.023 125 V CA -0.703 61.597 62.300 0.000 0.000 0.857 125 V CB 1.484 33.308 31.823 0.001 0.000 0.985 125 V HN 0.509 nan 8.190 nan 0.000 0.443 126 S N 3.999 119.699 115.700 0.000 0.000 2.464 126 S HA 0.479 4.949 4.470 0.000 0.000 0.313 126 S C 0.183 174.783 174.600 0.000 0.000 1.078 126 S CA -0.645 57.556 58.200 0.000 0.000 1.096 126 S CB -0.276 62.924 63.200 -0.000 0.000 1.032 126 S HN 0.846 nan 8.310 nan 0.000 0.498 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543