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 1juq_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEAEGESLES WLNKATNPSN RQEDWEYIIG FCDQINKELE GPQIAVRLLA DATA SEQUENCE HKIQSPQEWE ALQALTVLEA CXKNCGRRFH NEVGKFRFLN ELIKVVSPKY DATA SEQUENCE LGDRVSEKVK TKVIELLYSW TXALPEEAKI KDAYHXLKRQ GIVQSDPPIP DATA SEQUENCE VDRTLIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 E N -0.509 119.699 120.200 0.014 0.000 3.262 3 E HA 0.620 4.965 4.350 -0.009 0.000 0.257 3 E C 1.537 178.149 176.600 0.021 0.000 1.195 3 E CA 0.068 56.477 56.400 0.014 0.000 1.160 3 E CB 0.260 29.967 29.700 0.012 0.000 1.416 3 E HN 0.333 nan 8.360 nan 0.000 0.630 4 A N 0.205 123.038 122.820 0.022 0.000 1.969 4 A HA -0.187 4.128 4.320 -0.009 0.000 0.218 4 A C 1.967 179.576 177.584 0.042 0.000 1.169 4 A CA 1.840 53.895 52.037 0.030 0.000 0.635 4 A CB -0.458 18.558 19.000 0.026 0.000 0.810 4 A HN 0.657 nan 8.150 nan 0.000 0.445 5 E N -0.438 119.783 120.200 0.035 0.000 2.051 5 E HA -0.145 4.200 4.350 -0.009 0.000 0.192 5 E C 2.095 178.729 176.600 0.057 0.000 0.991 5 E CA 1.109 57.532 56.400 0.039 0.000 0.799 5 E CB -0.391 29.321 29.700 0.019 0.000 0.748 5 E HN 0.520 nan 8.360 nan 0.000 0.449 6 G N 0.543 109.372 108.800 0.049 0.000 2.422 6 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.218 6 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.218 6 G C 1.248 176.194 174.900 0.078 0.000 1.146 6 G CA 0.867 46.004 45.100 0.061 0.000 0.769 6 G HN 0.321 nan 8.290 nan 0.000 0.547 7 E N 0.407 120.645 120.200 0.062 0.000 2.051 7 E HA -0.113 4.232 4.350 -0.009 0.000 0.192 7 E C 2.675 179.328 176.600 0.089 0.000 0.991 7 E CA 1.085 57.520 56.400 0.059 0.000 0.799 7 E CB -0.227 29.495 29.700 0.037 0.000 0.748 7 E HN 0.396 nan 8.360 nan 0.000 0.449 8 S N 0.901 116.671 115.700 0.116 0.000 2.353 8 S HA -0.158 4.307 4.470 -0.009 0.000 0.222 8 S C 2.069 176.873 174.600 0.340 0.000 1.035 8 S CA 1.001 59.319 58.200 0.196 0.000 1.025 8 S CB -0.282 63.040 63.200 0.203 0.000 0.902 8 S HN 0.167 nan 8.310 nan 0.000 0.440 9 L N 0.971 122.365 121.223 0.285 0.000 2.042 9 L HA -0.126 4.209 4.340 -0.009 0.000 0.210 9 L C 2.803 179.923 176.870 0.416 0.000 1.076 9 L CA 1.915 56.978 54.840 0.372 0.000 0.749 9 L CB -0.548 41.654 42.059 0.239 0.000 0.893 9 L HN 0.399 nan 8.230 nan 0.000 0.432 10 E N -0.503 119.839 120.200 0.237 0.000 2.152 10 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 10 E C 2.262 178.912 176.600 0.084 0.000 0.983 10 E CA 1.354 57.838 56.400 0.140 0.000 0.818 10 E CB -0.074 29.678 29.700 0.086 0.000 0.758 10 E HN 0.225 nan 8.360 nan 0.000 0.467 11 S N -1.149 114.602 115.700 0.085 0.000 2.382 11 S HA -0.122 4.343 4.470 -0.009 0.000 0.228 11 S C 1.598 176.157 174.600 -0.068 0.000 1.027 11 S CA 1.295 59.477 58.200 -0.030 0.000 0.991 11 S CB -0.451 62.702 63.200 -0.079 0.000 0.823 11 S HN 0.536 nan 8.310 nan 0.000 0.469 12 W N 0.990 122.278 121.300 -0.020 0.000 2.378 12 W HA 0.036 4.690 4.660 -0.009 0.000 0.313 12 W C 2.139 178.562 176.519 -0.160 0.000 1.197 12 W CA 0.559 57.888 57.345 -0.027 0.000 1.304 12 W CB -0.731 28.852 29.460 0.206 0.000 1.148 12 W HN 0.296 nan 8.180 nan 0.000 0.494 13 L N 1.153 122.386 121.223 0.017 0.000 2.187 13 L HA -0.236 4.098 4.340 -0.009 0.000 0.213 13 L C 1.712 178.433 176.870 -0.248 0.000 1.100 13 L CA 1.891 56.490 54.840 -0.402 0.000 0.765 13 L CB -1.047 40.691 42.059 -0.535 0.000 0.904 13 L HN -0.075 nan 8.230 nan 0.000 0.437 14 N N -0.221 118.382 118.700 -0.160 0.000 2.120 14 N HA -0.169 4.565 4.740 -0.009 0.000 0.188 14 N C 1.752 177.134 175.510 -0.212 0.000 1.024 14 N CA 1.389 54.342 53.050 -0.162 0.000 0.852 14 N CB -0.088 38.320 38.487 -0.131 0.000 1.003 14 N HN 0.387 nan 8.380 nan 0.000 0.424 15 K N -0.055 120.166 120.400 -0.297 0.000 2.103 15 K HA 0.109 4.424 4.320 -0.009 0.000 0.204 15 K C 1.791 178.248 176.600 -0.238 0.000 1.052 15 K CA 1.050 57.062 56.287 -0.458 0.000 0.945 15 K CB -0.035 31.810 32.500 -1.091 0.000 0.722 15 K HN 0.121 nan 8.250 nan 0.000 0.443 16 A N 0.924 123.650 122.820 -0.157 0.000 2.119 16 A HA -0.075 4.240 4.320 -0.009 0.000 0.217 16 A C 1.761 179.208 177.584 -0.228 0.000 1.153 16 A CA 1.620 53.605 52.037 -0.087 0.000 0.692 16 A CB -0.327 18.607 19.000 -0.109 0.000 0.799 16 A HN 0.410 nan 8.150 nan 0.000 0.458 17 T N -3.643 110.755 114.554 -0.261 0.000 3.170 17 T HA 0.148 4.493 4.350 -0.009 0.000 0.288 17 T C 0.228 174.746 174.700 -0.304 0.000 0.992 17 T CA -0.236 61.663 62.100 -0.335 0.000 0.909 17 T CB -0.590 68.100 68.868 -0.297 0.000 1.133 17 T HN 0.196 nan 8.240 nan 0.000 0.530 18 N N 3.587 122.161 118.700 -0.210 0.000 2.374 18 N HA 0.088 4.823 4.740 -0.009 0.000 0.269 18 N C -1.907 173.531 175.510 -0.120 0.000 1.310 18 N CA -1.631 51.340 53.050 -0.131 0.000 0.877 18 N CB 1.307 39.749 38.487 -0.075 0.000 1.096 18 N HN 0.081 nan 8.380 nan 0.000 0.484 19 P HA -0.066 nan 4.420 nan 0.000 0.229 19 P C 0.899 178.369 177.300 0.283 0.000 1.150 19 P CA 0.737 63.899 63.100 0.102 0.000 0.765 19 P CB 0.300 32.068 31.700 0.112 0.000 0.783 20 S N -1.338 114.454 115.700 0.152 0.000 2.470 20 S HA 0.034 4.498 4.470 -0.009 0.000 0.225 20 S C 0.774 175.496 174.600 0.203 0.000 1.006 20 S CA -0.110 58.180 58.200 0.150 0.000 0.934 20 S CB -1.015 62.233 63.200 0.080 0.000 0.778 20 S HN 0.236 nan 8.310 nan 0.000 0.517 21 N N 1.390 120.232 118.700 0.237 0.000 2.412 21 N HA 0.020 4.755 4.740 -0.009 0.000 0.258 21 N C 0.971 176.717 175.510 0.393 0.000 1.236 21 N CA -0.029 53.181 53.050 0.267 0.000 0.882 21 N CB 0.475 39.077 38.487 0.191 0.000 1.066 21 N HN 0.298 nan 8.380 nan 0.000 0.465 22 R N 0.990 121.621 120.500 0.219 0.000 2.148 22 R HA -0.068 4.267 4.340 -0.009 0.000 0.223 22 R C 0.578 176.959 176.300 0.134 0.000 1.088 22 R CA 1.033 57.205 56.100 0.120 0.000 0.985 22 R CB -0.010 30.328 30.300 0.064 0.000 0.880 22 R HN 0.687 nan 8.270 nan 0.000 0.451 23 Q N 0.280 120.232 119.800 0.255 0.000 2.693 23 Q HA 0.241 4.576 4.340 -0.009 0.000 0.306 23 Q C -1.280 174.906 176.000 0.310 0.000 0.969 23 Q CA -0.833 55.148 55.803 0.297 0.000 0.757 23 Q CB 0.653 29.493 28.738 0.171 0.000 1.494 23 Q HN -0.210 nan 8.270 nan 0.000 0.459 24 E N 1.322 121.650 120.200 0.213 0.000 2.437 24 E HA 0.136 4.481 4.350 -0.009 0.000 0.263 24 E C -0.756 175.727 176.600 -0.194 0.000 1.030 24 E CA 0.608 56.922 56.400 -0.144 0.000 0.934 24 E CB 0.289 29.732 29.700 -0.429 0.000 0.943 24 E HN 0.436 nan 8.360 nan 0.000 0.444 25 D N 2.575 122.807 120.400 -0.280 0.000 2.460 25 D HA 0.110 4.745 4.640 -0.009 0.000 0.268 25 D C -0.223 175.970 176.300 -0.178 0.000 1.153 25 D CA -0.498 53.422 54.000 -0.134 0.000 0.929 25 D CB -0.206 40.597 40.800 0.005 0.000 1.015 25 D HN 0.491 nan 8.370 nan 0.000 0.502 26 W N 1.623 122.941 121.300 0.029 0.000 2.364 26 W HA -0.122 4.533 4.660 -0.009 0.000 0.281 26 W C 1.847 178.380 176.519 0.023 0.000 1.219 26 W CA 0.315 57.680 57.345 0.032 0.000 1.220 26 W CB 0.136 29.609 29.460 0.022 0.000 1.127 26 W HN 0.378 nan 8.180 nan 0.000 0.556 27 E N -0.887 119.380 120.200 0.112 0.000 2.077 27 E HA -0.217 4.128 4.350 -0.009 0.000 0.193 27 E C 1.769 178.460 176.600 0.152 0.000 0.989 27 E CA 1.505 57.928 56.400 0.037 0.000 0.800 27 E CB -0.774 28.820 29.700 -0.176 0.000 0.746 27 E HN 0.307 nan 8.360 nan 0.000 0.452 28 Y N 0.041 120.452 120.300 0.185 0.000 2.286 28 Y HA 0.025 4.570 4.550 -0.009 0.000 0.293 28 Y C 2.065 178.084 175.900 0.199 0.000 1.124 28 Y CA 0.199 58.453 58.100 0.256 0.000 1.178 28 Y CB -0.517 38.028 38.460 0.143 0.000 1.010 28 Y HN 0.028 nan 8.280 nan 0.000 0.536 29 I N -0.605 120.097 120.570 0.220 0.000 2.127 29 I HA -0.310 3.855 4.170 -0.009 0.000 0.241 29 I C 2.035 178.272 176.117 0.199 0.000 1.075 29 I CA 1.204 62.575 61.300 0.118 0.000 1.334 29 I CB -0.434 37.507 38.000 -0.098 0.000 1.040 29 I HN 0.115 nan 8.210 nan 0.000 0.405 30 I N 1.095 121.795 120.570 0.218 0.000 2.286 30 I HA -0.175 3.990 4.170 -0.009 0.000 0.248 30 I C 2.700 178.833 176.117 0.027 0.000 1.115 30 I CA 1.721 63.105 61.300 0.141 0.000 1.392 30 I CB -1.949 36.144 38.000 0.155 0.000 1.065 30 I HN 0.257 nan 8.210 nan 0.000 0.418 31 G N 0.147 108.984 108.800 0.061 0.000 2.432 31 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.219 31 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.219 31 G C 1.667 176.237 174.900 -0.550 0.000 1.135 31 G CA 0.261 45.235 45.100 -0.209 0.000 0.767 31 G HN 0.313 nan 8.290 nan 0.000 0.550 32 F N 1.350 121.099 119.950 -0.335 0.000 2.146 32 F HA -0.075 4.446 4.527 -0.009 0.000 0.298 32 F C 2.656 178.260 175.800 -0.326 0.000 1.096 32 F CA 0.937 58.735 58.000 -0.337 0.000 1.275 32 F CB -0.588 38.365 39.000 -0.078 0.000 1.008 32 F HN 0.193 nan 8.300 nan 0.000 0.480 33 C N 0.834 119.976 119.300 -0.265 0.000 2.432 33 C HA -0.194 4.260 4.460 -0.009 0.000 0.277 33 C C 2.507 177.264 174.990 -0.390 0.000 1.249 33 C CA 1.320 60.117 59.018 -0.368 0.000 1.725 33 C CB -1.151 26.472 27.740 -0.194 0.000 2.028 33 C HN 0.487 nan 8.230 nan 0.000 0.477 34 D N 0.244 120.446 120.400 -0.329 0.000 2.144 34 D HA -0.126 4.509 4.640 -0.009 0.000 0.199 34 D C 2.309 178.397 176.300 -0.353 0.000 0.984 34 D CA 1.103 54.928 54.000 -0.292 0.000 0.834 34 D CB -0.564 40.094 40.800 -0.236 0.000 0.955 34 D HN 0.516 nan 8.370 nan 0.000 0.465 35 Q N 0.309 119.800 119.800 -0.516 0.000 2.084 35 Q HA -0.056 4.278 4.340 -0.009 0.000 0.202 35 Q C 2.595 178.356 176.000 -0.397 0.000 0.978 35 Q CA 0.535 56.044 55.803 -0.490 0.000 0.844 35 Q CB -0.264 28.046 28.738 -0.714 0.000 0.898 35 Q HN 0.443 nan 8.270 nan 0.000 0.426 36 I N 1.322 121.590 120.570 -0.503 0.000 2.226 36 I HA -0.256 3.908 4.170 -0.009 0.000 0.245 36 I C 1.514 177.475 176.117 -0.260 0.000 1.100 36 I CA 0.809 61.869 61.300 -0.400 0.000 1.374 36 I CB -0.316 37.392 38.000 -0.486 0.000 1.057 36 I HN 0.151 nan 8.210 nan 0.000 0.413 37 N N 0.997 119.540 118.700 -0.261 0.000 2.520 37 N HA -0.116 4.619 4.740 -0.009 0.000 0.185 37 N C 1.465 176.887 175.510 -0.147 0.000 1.068 37 N CA 1.014 53.951 53.050 -0.188 0.000 0.911 37 N CB -0.022 38.355 38.487 -0.182 0.000 0.961 37 N HN 0.470 nan 8.380 nan 0.000 0.446 38 K N -0.058 120.249 120.400 -0.154 0.000 2.370 38 K HA 0.128 4.443 4.320 -0.009 0.000 0.194 38 K C -0.112 176.433 176.600 -0.093 0.000 1.070 38 K CA 0.044 56.264 56.287 -0.112 0.000 0.998 38 K CB 0.692 33.128 32.500 -0.106 0.000 0.911 38 K HN 0.036 nan 8.250 nan 0.000 0.533 39 E N 1.859 121.994 120.200 -0.108 0.000 2.259 39 E HA -0.019 4.326 4.350 -0.009 0.000 0.281 39 E C 0.780 177.337 176.600 -0.071 0.000 1.037 39 E CA -0.105 56.247 56.400 -0.080 0.000 0.854 39 E CB 1.573 31.221 29.700 -0.085 0.000 1.051 39 E HN -0.017 nan 8.360 nan 0.000 0.409 40 L N 3.948 125.140 121.223 -0.052 0.000 2.051 40 L HA -0.230 4.105 4.340 -0.009 0.000 0.214 40 L C 1.087 177.927 176.870 -0.049 0.000 1.076 40 L CA 2.081 56.893 54.840 -0.047 0.000 0.758 40 L CB -0.051 41.987 42.059 -0.035 0.000 0.890 40 L HN 0.516 nan 8.230 nan 0.000 0.433 41 E N -1.405 118.768 120.200 -0.044 0.000 2.496 41 E HA 0.172 4.517 4.350 -0.009 0.000 0.202 41 E C 1.755 178.326 176.600 -0.048 0.000 1.021 41 E CA 0.384 56.758 56.400 -0.042 0.000 1.015 41 E CB -0.034 29.649 29.700 -0.028 0.000 1.102 41 E HN 0.581 nan 8.360 nan 0.000 0.452 42 G N 2.833 111.594 108.800 -0.066 0.000 2.553 42 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.218 42 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.218 42 G C -0.837 174.031 174.900 -0.054 0.000 1.195 42 G CA 0.713 45.760 45.100 -0.088 0.000 0.779 42 G HN 0.237 nan 8.290 nan 0.000 0.577 43 P HA -0.131 nan 4.420 nan 0.000 0.214 43 P C 1.900 179.128 177.300 -0.120 0.000 1.163 43 P CA 1.743 64.825 63.100 -0.030 0.000 0.889 43 P CB -0.105 31.541 31.700 -0.090 0.000 0.790 44 Q N -0.795 118.945 119.800 -0.100 0.000 2.061 44 Q HA -0.144 4.190 4.340 -0.009 0.000 0.204 44 Q C 2.205 178.184 176.000 -0.035 0.000 0.984 44 Q CA 1.493 57.246 55.803 -0.083 0.000 0.846 44 Q CB -0.960 27.744 28.738 -0.056 0.000 0.902 44 Q HN 0.278 nan 8.270 nan 0.000 0.421 45 I N 0.201 120.767 120.570 -0.007 0.000 2.202 45 I HA -0.259 3.905 4.170 -0.009 0.000 0.242 45 I C 2.313 178.484 176.117 0.090 0.000 1.091 45 I CA 0.860 62.182 61.300 0.037 0.000 1.368 45 I CB -0.597 37.427 38.000 0.040 0.000 1.058 45 I HN 0.206 nan 8.210 nan 0.000 0.410 46 A N 1.245 124.127 122.820 0.103 0.000 1.873 46 A HA -0.228 4.087 4.320 -0.009 0.000 0.218 46 A C 2.462 180.186 177.584 0.232 0.000 1.193 46 A CA 2.686 54.870 52.037 0.244 0.000 0.629 46 A CB -1.305 17.834 19.000 0.231 0.000 0.826 46 A HN 0.378 nan 8.150 nan 0.000 0.447 47 V N -1.862 118.071 119.914 0.033 0.000 2.392 47 V HA -0.274 3.841 4.120 -0.009 0.000 0.249 47 V C 2.234 178.448 176.094 0.200 0.000 1.059 47 V CA 2.183 64.413 62.300 -0.116 0.000 1.051 47 V CB -1.048 30.414 31.823 -0.602 0.000 0.658 47 V HN 0.537 nan 8.190 nan 0.000 0.455 48 R N 0.136 120.733 120.500 0.163 0.000 2.075 48 R HA 0.111 4.446 4.340 -0.009 0.000 0.232 48 R C 2.435 178.858 176.300 0.204 0.000 1.126 48 R CA 1.666 57.881 56.100 0.191 0.000 0.963 48 R CB -0.498 29.867 30.300 0.109 0.000 0.858 48 R HN 0.479 nan 8.270 nan 0.000 0.435 49 L N 0.687 122.026 121.223 0.193 0.000 2.056 49 L HA -0.168 4.167 4.340 -0.009 0.000 0.207 49 L C 2.455 179.450 176.870 0.207 0.000 1.078 49 L CA 1.166 56.121 54.840 0.193 0.000 0.749 49 L CB -0.432 41.749 42.059 0.204 0.000 0.901 49 L HN 0.183 nan 8.230 nan 0.000 0.433 50 L N -0.414 120.958 121.223 0.249 0.000 2.027 50 L HA -0.184 4.151 4.340 -0.009 0.000 0.206 50 L C 2.926 179.963 176.870 0.278 0.000 1.074 50 L CA 1.126 56.112 54.840 0.244 0.000 0.745 50 L CB -0.708 41.547 42.059 0.327 0.000 0.898 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 A N -0.481 122.570 122.820 0.385 0.000 1.892 51 A HA -0.341 3.973 4.320 -0.009 0.000 0.218 51 A C 2.115 179.811 177.584 0.187 0.000 1.188 51 A CA 2.294 54.501 52.037 0.284 0.000 0.631 51 A CB -0.937 18.223 19.000 0.267 0.000 0.822 51 A HN 0.488 nan 8.150 nan 0.000 0.447 52 H N -0.186 118.944 119.070 0.100 0.000 2.353 52 H HA -0.037 4.513 4.556 -0.010 0.000 0.300 52 H C 1.997 177.347 175.328 0.037 0.000 1.090 52 H CA 1.920 58.002 56.048 0.057 0.000 1.327 52 H CB 0.076 29.870 29.762 0.052 0.000 1.383 52 H HN 0.264 nan 8.280 nan 0.000 0.508 53 K N 0.213 120.643 120.400 0.050 0.000 2.097 53 K HA -0.084 4.230 4.320 -0.009 0.000 0.206 53 K C 2.330 178.898 176.600 -0.053 0.000 1.049 53 K CA 1.170 57.432 56.287 -0.041 0.000 0.933 53 K CB -0.338 32.138 32.500 -0.041 0.000 0.717 53 K HN 0.406 nan 8.250 nan 0.000 0.442 54 I N 1.196 121.769 120.570 0.005 0.000 2.614 54 I HA -0.234 3.931 4.170 -0.009 0.000 0.258 54 I C 1.678 177.780 176.117 -0.024 0.000 1.189 54 I CA 1.107 62.413 61.300 0.011 0.000 1.462 54 I CB -0.112 37.931 38.000 0.071 0.000 1.092 54 I HN 0.154 nan 8.210 nan 0.000 0.442 55 Q N -0.052 119.709 119.800 -0.065 0.000 2.320 55 Q HA 0.099 4.434 4.340 -0.009 0.000 0.201 55 Q C 0.825 176.749 176.000 -0.127 0.000 0.910 55 Q CA -0.185 55.567 55.803 -0.086 0.000 0.946 55 Q CB 0.319 29.003 28.738 -0.090 0.000 1.062 55 Q HN 0.307 nan 8.270 nan 0.000 0.503 56 S N 1.924 117.544 115.700 -0.134 0.000 2.560 56 S HA 0.065 4.530 4.470 -0.009 0.000 0.284 56 S C -1.288 173.277 174.600 -0.057 0.000 1.327 56 S CA -1.263 56.865 58.200 -0.120 0.000 1.055 56 S CB 0.696 63.836 63.200 -0.100 0.000 0.868 56 S HN 0.132 nan 8.310 nan 0.000 0.506 57 P HA -0.033 nan 4.420 nan 0.000 0.233 57 P C 0.008 177.311 177.300 0.004 0.000 1.167 57 P CA 0.469 63.561 63.100 -0.013 0.000 0.770 57 P CB 0.164 31.858 31.700 -0.010 0.000 0.837 58 Q N 1.319 121.121 119.800 0.003 0.000 2.377 58 Q HA 0.063 4.398 4.340 -0.009 0.000 0.249 58 Q C 1.176 177.207 176.000 0.053 0.000 1.005 58 Q CA -0.021 55.801 55.803 0.032 0.000 0.912 58 Q CB 1.026 29.782 28.738 0.030 0.000 1.223 58 Q HN 0.258 nan 8.270 nan 0.000 0.459 59 E N 4.930 125.178 120.200 0.079 0.000 2.065 59 E HA -0.232 4.112 4.350 -0.009 0.000 0.201 59 E C 1.167 177.884 176.600 0.194 0.000 1.016 59 E CA 1.589 58.056 56.400 0.110 0.000 0.818 59 E CB -0.138 29.625 29.700 0.104 0.000 0.749 59 E HN 0.841 nan 8.360 nan 0.000 0.453 60 W N 1.467 122.759 121.300 -0.013 0.000 2.363 60 W HA -0.199 4.456 4.660 -0.009 0.000 0.296 60 W C 2.054 178.559 176.519 -0.024 0.000 1.212 60 W CA 1.348 58.684 57.345 -0.015 0.000 1.260 60 W CB -0.006 29.446 29.460 -0.014 0.000 1.131 60 W HN 0.271 nan 8.180 nan 0.000 0.530 61 E N 0.674 120.839 120.200 -0.058 0.000 2.051 61 E HA -0.220 4.125 4.350 -0.009 0.000 0.192 61 E C 2.290 178.773 176.600 -0.194 0.000 0.991 61 E CA 1.748 58.016 56.400 -0.219 0.000 0.799 61 E CB -0.425 29.209 29.700 -0.110 0.000 0.748 61 E HN 0.183 nan 8.360 nan 0.000 0.449 62 A N 1.018 123.788 122.820 -0.082 0.000 1.902 62 A HA -0.134 4.181 4.320 -0.009 0.000 0.217 62 A C 2.231 179.787 177.584 -0.046 0.000 1.181 62 A CA 1.172 53.178 52.037 -0.052 0.000 0.623 62 A CB -0.659 18.335 19.000 -0.010 0.000 0.818 62 A HN 0.332 nan 8.150 nan 0.000 0.443 63 L N -1.022 120.193 121.223 -0.012 0.000 2.093 63 L HA -0.234 4.101 4.340 -0.009 0.000 0.208 63 L C 2.867 179.674 176.870 -0.104 0.000 1.085 63 L CA 1.479 56.335 54.840 0.026 0.000 0.755 63 L CB -0.519 41.661 42.059 0.201 0.000 0.904 63 L HN 0.489 nan 8.230 nan 0.000 0.435 64 Q N -0.493 119.095 119.800 -0.353 0.000 2.167 64 Q HA -0.149 4.186 4.340 -0.009 0.000 0.202 64 Q C 2.411 178.242 176.000 -0.283 0.000 0.970 64 Q CA 1.354 56.865 55.803 -0.487 0.000 0.855 64 Q CB -0.151 28.091 28.738 -0.827 0.000 0.911 64 Q HN 0.553 nan 8.270 nan 0.000 0.438 65 A N 0.617 123.312 122.820 -0.209 0.000 1.933 65 A HA -0.141 4.173 4.320 -0.009 0.000 0.218 65 A C 1.981 179.555 177.584 -0.016 0.000 1.175 65 A CA 0.973 52.938 52.037 -0.120 0.000 0.628 65 A CB -0.497 18.456 19.000 -0.078 0.000 0.814 65 A HN 0.289 nan 8.150 nan 0.000 0.444 66 L N -0.982 120.247 121.223 0.010 0.000 2.093 66 L HA -0.121 4.213 4.340 -0.009 0.000 0.208 66 L C 2.722 179.650 176.870 0.097 0.000 1.085 66 L CA 1.597 56.491 54.840 0.090 0.000 0.755 66 L CB -0.633 41.474 42.059 0.081 0.000 0.904 66 L HN 0.318 nan 8.230 nan 0.000 0.435 67 T N -0.730 113.839 114.554 0.025 0.000 2.821 67 T HA -0.136 4.209 4.350 -0.009 0.000 0.267 67 T C 1.997 176.716 174.700 0.032 0.000 1.046 67 T CA 1.149 63.269 62.100 0.033 0.000 1.139 67 T CB -0.088 68.734 68.868 -0.076 0.000 0.871 67 T HN 0.044 nan 8.240 nan 0.000 0.454 68 V N 1.692 121.585 119.914 -0.034 0.000 2.343 68 V HA -0.116 3.998 4.120 -0.009 0.000 0.247 68 V C 2.387 178.547 176.094 0.109 0.000 1.051 68 V CA 1.344 63.645 62.300 0.001 0.000 1.036 68 V CB -0.654 31.112 31.823 -0.096 0.000 0.654 68 V HN 0.358 nan 8.190 nan 0.000 0.451 69 L N 0.202 121.523 121.223 0.164 0.000 2.083 69 L HA -0.165 4.170 4.340 -0.009 0.000 0.209 69 L C 2.300 179.330 176.870 0.267 0.000 1.083 69 L CA 2.116 57.118 54.840 0.269 0.000 0.752 69 L CB -0.694 41.601 42.059 0.394 0.000 0.899 69 L HN 0.392 nan 8.230 nan 0.000 0.433 70 E N -0.613 119.743 120.200 0.260 0.000 2.051 70 E HA -0.221 4.124 4.350 -0.009 0.000 0.192 70 E C 2.166 178.882 176.600 0.194 0.000 0.991 70 E CA 1.173 57.737 56.400 0.273 0.000 0.799 70 E CB -0.227 29.621 29.700 0.246 0.000 0.748 70 E HN 0.643 nan 8.360 nan 0.000 0.449 71 A N 0.590 123.516 122.820 0.177 0.000 1.940 71 A HA -0.149 4.166 4.320 -0.009 0.000 0.219 71 A C 1.577 179.156 177.584 -0.009 0.000 1.176 71 A CA 0.903 53.029 52.037 0.148 0.000 0.631 71 A CB -0.741 18.403 19.000 0.240 0.000 0.814 71 A HN 0.390 nan 8.150 nan 0.000 0.446 75 N N 0.150 118.798 118.700 -0.087 0.000 2.282 75 N HA 0.076 4.810 4.740 -0.009 0.000 0.185 75 N C 0.646 176.037 175.510 -0.199 0.000 1.099 75 N CA 0.624 53.600 53.050 -0.125 0.000 0.878 75 N CB 0.776 39.193 38.487 -0.116 0.000 0.993 75 N HN 0.128 nan 8.380 nan 0.000 0.481 76 C N 1.059 120.182 119.300 -0.296 0.000 2.780 76 C HA 0.403 4.858 4.460 -0.009 0.000 0.287 76 C C 1.487 176.310 174.990 -0.278 0.000 1.288 76 C CA -0.486 58.337 59.018 -0.324 0.000 1.713 76 C CB -1.018 26.395 27.740 -0.546 0.000 1.955 76 C HN 0.509 nan 8.230 nan 0.000 0.613 77 G N 1.295 109.906 108.800 -0.316 0.000 2.692 77 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.248 77 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.248 77 G C 0.859 175.349 174.900 -0.683 0.000 1.340 77 G CA 0.419 45.302 45.100 -0.362 0.000 0.896 77 G HN 0.416 nan 8.290 nan 0.000 0.570 78 R N 0.801 121.118 120.500 -0.304 0.000 2.096 78 R HA -0.128 4.207 4.340 -0.009 0.000 0.235 78 R C 2.936 179.136 176.300 -0.168 0.000 1.127 78 R CA 1.988 58.000 56.100 -0.147 0.000 0.968 78 R CB -0.373 29.915 30.300 -0.019 0.000 0.861 78 R HN 0.718 nan 8.270 nan 0.000 0.440 79 R N -0.894 119.514 120.500 -0.154 0.000 2.105 79 R HA -0.181 4.154 4.340 -0.009 0.000 0.239 79 R C 2.024 178.236 176.300 -0.147 0.000 1.135 79 R CA 1.655 57.680 56.100 -0.125 0.000 0.967 79 R CB -0.899 29.342 30.300 -0.099 0.000 0.861 79 R HN 0.250 nan 8.270 nan 0.000 0.442 80 F N 2.116 121.867 119.950 -0.332 0.000 2.149 80 F HA -0.071 4.451 4.527 -0.008 0.000 0.294 80 F C 2.315 177.941 175.800 -0.289 0.000 1.095 80 F CA 1.348 59.151 58.000 -0.329 0.000 1.276 80 F CB -0.171 38.608 39.000 -0.368 0.000 1.023 80 F HN -0.032 nan 8.300 nan 0.000 0.480 81 H N 0.181 119.169 119.070 -0.137 0.000 2.353 81 H HA -0.168 4.383 4.556 -0.009 0.000 0.298 81 H C 1.890 177.031 175.328 -0.313 0.000 1.103 81 H CA 1.751 57.645 56.048 -0.258 0.000 1.293 81 H CB -1.370 28.295 29.762 -0.162 0.000 1.372 81 H HN 0.446 nan 8.280 nan 0.000 0.501 82 N N 0.253 118.879 118.700 -0.124 0.000 2.205 82 N HA -0.153 4.582 4.740 -0.009 0.000 0.186 82 N C 1.675 177.053 175.510 -0.219 0.000 1.015 82 N CA 0.738 53.700 53.050 -0.147 0.000 0.862 82 N CB 0.079 38.496 38.487 -0.116 0.000 0.986 82 N HN 0.230 nan 8.380 nan 0.000 0.429 83 E N 0.343 120.340 120.200 -0.338 0.000 2.170 83 E HA 0.019 4.363 4.350 -0.009 0.000 0.191 83 E C 1.823 178.145 176.600 -0.462 0.000 0.981 83 E CA 0.264 56.432 56.400 -0.387 0.000 0.830 83 E CB 0.058 29.465 29.700 -0.488 0.000 0.775 83 E HN 0.050 nan 8.360 nan 0.000 0.470 84 V N -0.218 119.310 119.914 -0.643 0.000 2.667 84 V HA -0.077 4.038 4.120 -0.009 0.000 0.252 84 V C 1.829 177.830 176.094 -0.154 0.000 1.065 84 V CA 1.647 63.584 62.300 -0.604 0.000 1.083 84 V CB -0.395 30.945 31.823 -0.804 0.000 0.692 84 V HN 0.348 nan 8.190 nan 0.000 0.468 85 G N 0.196 108.875 108.800 -0.201 0.000 3.332 85 G HA2 0.055 4.010 3.960 -0.009 0.000 0.242 85 G HA3 0.055 4.010 3.960 -0.009 0.000 0.242 85 G C 0.396 175.186 174.900 -0.182 0.000 1.276 85 G CA -0.149 44.863 45.100 -0.148 0.000 0.988 85 G HN 0.409 nan 8.290 nan 0.000 0.517 86 K N -0.446 119.887 120.400 -0.112 0.000 2.259 86 K HA 0.397 4.711 4.320 -0.009 0.000 0.252 86 K C -0.005 176.578 176.600 -0.029 0.000 0.936 86 K CA -1.025 55.185 56.287 -0.127 0.000 0.810 86 K CB 1.574 34.045 32.500 -0.048 0.000 1.143 86 K HN -0.081 nan 8.250 nan 0.000 0.427 87 F N 1.401 121.380 119.950 0.048 0.000 2.250 87 F HA -0.119 4.407 4.527 -0.003 0.000 0.301 87 F C 2.383 178.200 175.800 0.028 0.000 1.077 87 F CA 1.129 59.148 58.000 0.031 0.000 1.348 87 F CB -0.349 38.660 39.000 0.014 0.000 1.040 87 F HN 0.605 nan 8.300 nan 0.000 0.509 88 R N -0.673 119.953 120.500 0.209 0.000 2.117 88 R HA -0.244 4.091 4.340 -0.009 0.000 0.243 88 R C 2.207 178.605 176.300 0.164 0.000 1.143 88 R CA 1.910 58.099 56.100 0.147 0.000 0.968 88 R CB -0.514 29.852 30.300 0.109 0.000 0.863 88 R HN 0.325 nan 8.270 nan 0.000 0.444 89 F N 0.189 120.160 119.950 0.035 0.000 2.274 89 F HA 0.119 4.642 4.527 -0.007 0.000 0.288 89 F C 1.652 177.500 175.800 0.081 0.000 1.069 89 F CA 0.628 58.648 58.000 0.032 0.000 1.343 89 F CB -0.256 38.727 39.000 -0.028 0.000 1.089 89 F HN -0.094 nan 8.300 nan 0.000 0.517 90 L N 0.753 121.966 121.223 -0.017 0.000 2.081 90 L HA -0.281 4.054 4.340 -0.009 0.000 0.212 90 L C 2.062 178.888 176.870 -0.073 0.000 1.080 90 L CA 1.282 56.093 54.840 -0.048 0.000 0.754 90 L CB -0.967 41.206 42.059 0.189 0.000 0.893 90 L HN 0.209 nan 8.230 nan 0.000 0.433 91 N N -0.270 118.424 118.700 -0.011 0.000 2.223 91 N HA -0.164 4.571 4.740 -0.009 0.000 0.185 91 N C 1.765 177.168 175.510 -0.179 0.000 1.016 91 N CA 0.977 53.977 53.050 -0.084 0.000 0.863 91 N CB -0.151 38.301 38.487 -0.058 0.000 0.983 91 N HN 0.340 nan 8.380 nan 0.000 0.429 92 E N 0.772 120.854 120.200 -0.196 0.000 2.106 92 E HA -0.046 4.299 4.350 -0.009 0.000 0.192 92 E C 2.174 178.647 176.600 -0.213 0.000 0.984 92 E CA 0.379 56.664 56.400 -0.191 0.000 0.806 92 E CB -0.237 29.363 29.700 -0.168 0.000 0.750 92 E HN 0.415 nan 8.360 nan 0.000 0.458 93 L N 0.466 121.518 121.223 -0.286 0.000 2.109 93 L HA -0.107 4.228 4.340 -0.009 0.000 0.207 93 L C 2.368 179.168 176.870 -0.118 0.000 1.086 93 L CA 0.426 55.155 54.840 -0.185 0.000 0.760 93 L CB -0.324 41.630 42.059 -0.174 0.000 0.910 93 L HN 0.106 nan 8.230 nan 0.000 0.437 94 I N 0.555 121.046 120.570 -0.131 0.000 2.163 94 I HA -0.293 3.872 4.170 -0.009 0.000 0.243 94 I C 2.436 178.452 176.117 -0.168 0.000 1.085 94 I CA 1.643 62.869 61.300 -0.123 0.000 1.347 94 I CB -0.892 37.017 38.000 -0.151 0.000 1.044 94 I HN 0.295 nan 8.210 nan 0.000 0.408 95 K N 0.291 120.530 120.400 -0.270 0.000 2.103 95 K HA -0.137 4.178 4.320 -0.009 0.000 0.207 95 K C 2.110 178.685 176.600 -0.041 0.000 1.048 95 K CA 1.047 57.181 56.287 -0.255 0.000 0.930 95 K CB -0.196 32.151 32.500 -0.255 0.000 0.716 95 K HN 0.160 nan 8.250 nan 0.000 0.444 96 V N 1.113 120.998 119.914 -0.049 0.000 2.427 96 V HA -0.189 3.926 4.120 -0.009 0.000 0.248 96 V C 2.179 178.277 176.094 0.008 0.000 1.051 96 V CA 1.863 64.156 62.300 -0.011 0.000 1.048 96 V CB -0.199 31.611 31.823 -0.021 0.000 0.666 96 V HN 0.274 nan 8.190 nan 0.000 0.456 97 V N -3.276 116.638 119.914 0.001 0.000 3.354 97 V HA 0.220 4.334 4.120 -0.009 0.000 0.258 97 V C 1.132 177.246 176.094 0.032 0.000 1.159 97 V CA 0.650 62.958 62.300 0.013 0.000 1.125 97 V CB 0.267 32.094 31.823 0.006 0.000 0.774 97 V HN 0.337 nan 8.190 nan 0.000 0.464 98 S N 1.416 117.151 115.700 0.058 0.000 2.489 98 S HA 0.437 4.902 4.470 -0.009 0.000 0.277 98 S C -1.335 173.343 174.600 0.132 0.000 1.230 98 S CA -0.989 57.278 58.200 0.111 0.000 1.053 98 S CB 1.346 64.663 63.200 0.195 0.000 0.955 98 S HN 0.257 nan 8.310 nan 0.000 0.488 99 P HA -0.038 nan 4.420 nan 0.000 0.220 99 P C 0.560 177.870 177.300 0.016 0.000 1.148 99 P CA 1.108 64.232 63.100 0.040 0.000 0.803 99 P CB 0.120 31.830 31.700 0.017 0.000 0.782 100 K N -2.655 117.752 120.400 0.011 0.000 2.432 100 K HA -0.038 4.277 4.320 -0.009 0.000 0.196 100 K C 0.752 177.146 176.600 -0.342 0.000 1.038 100 K CA 0.927 57.118 56.287 -0.159 0.000 0.986 100 K CB -0.102 32.273 32.500 -0.208 0.000 0.782 100 K HN 0.282 nan 8.250 nan 0.000 0.485 101 Y N -0.608 119.687 120.300 -0.009 0.000 2.583 101 Y HA 0.161 4.707 4.550 -0.006 0.000 0.116 101 Y C 1.641 177.538 175.900 -0.005 0.000 0.926 101 Y CA -0.553 57.543 58.100 -0.006 0.000 1.758 101 Y CB -0.067 38.389 38.460 -0.007 0.000 1.119 101 Y HN -0.295 nan 8.280 nan 0.000 0.307 102 L N 0.113 121.459 121.223 0.206 0.000 2.446 102 L HA 0.145 4.480 4.340 -0.009 0.000 0.219 102 L C 2.321 179.230 176.870 0.065 0.000 1.116 102 L CA 0.759 55.657 54.840 0.097 0.000 0.844 102 L CB -0.911 41.189 42.059 0.069 0.000 0.970 102 L HN 0.662 nan 8.230 nan 0.000 0.457 103 G N 0.844 109.690 108.800 0.077 0.000 2.606 103 G HA2 -0.342 3.612 3.960 -0.009 0.000 0.221 103 G HA3 -0.342 3.612 3.960 -0.009 0.000 0.221 103 G C 1.127 176.046 174.900 0.031 0.000 1.152 103 G CA 1.440 46.569 45.100 0.049 0.000 0.765 103 G HN 0.345 nan 8.290 nan 0.000 0.595 104 D N 0.163 120.579 120.400 0.027 0.000 2.309 104 D HA -0.023 4.612 4.640 -0.009 0.000 0.212 104 D C 2.021 178.329 176.300 0.014 0.000 0.968 104 D CA 0.641 54.650 54.000 0.015 0.000 0.882 104 D CB -0.018 40.786 40.800 0.008 0.000 0.918 104 D HN 0.350 nan 8.370 nan 0.000 0.503 105 R N 0.051 120.561 120.500 0.018 0.000 2.652 105 R HA 0.267 4.601 4.340 -0.009 0.000 0.372 105 R C -0.603 175.706 176.300 0.016 0.000 1.104 105 R CA -0.124 55.985 56.100 0.015 0.000 1.072 105 R CB 1.442 31.750 30.300 0.013 0.000 1.367 105 R HN -0.118 nan 8.270 nan 0.000 0.577 106 V N 1.053 120.978 119.914 0.018 0.000 2.628 106 V HA 0.235 4.350 4.120 -0.009 0.000 0.306 106 V C 0.406 176.511 176.094 0.019 0.000 1.045 106 V CA -0.975 61.335 62.300 0.018 0.000 0.905 106 V CB 2.051 33.885 31.823 0.018 0.000 0.997 106 V HN 0.362 nan 8.190 nan 0.000 0.436 107 S N 3.017 118.730 115.700 0.023 0.000 2.568 107 S HA 0.122 4.587 4.470 -0.009 0.000 0.282 107 S C 0.909 175.523 174.600 0.024 0.000 1.338 107 S CA -0.164 58.051 58.200 0.025 0.000 1.045 107 S CB 0.826 64.046 63.200 0.033 0.000 0.873 107 S HN 0.696 nan 8.310 nan 0.000 0.516 108 E N 2.749 122.962 120.200 0.021 0.000 2.110 108 E HA -0.120 4.224 4.350 -0.009 0.000 0.193 108 E C 1.843 178.458 176.600 0.024 0.000 0.988 108 E CA 1.365 57.777 56.400 0.019 0.000 0.804 108 E CB -0.328 29.381 29.700 0.015 0.000 0.745 108 E HN 0.779 nan 8.360 nan 0.000 0.458 109 K N 0.425 120.844 120.400 0.031 0.000 2.032 109 K HA -0.098 4.216 4.320 -0.009 0.000 0.209 109 K C 2.273 178.899 176.600 0.044 0.000 1.048 109 K CA 1.332 57.643 56.287 0.040 0.000 0.927 109 K CB -0.264 32.266 32.500 0.051 0.000 0.712 109 K HN -0.059 nan 8.250 nan 0.000 0.441 110 V N 1.969 121.910 119.914 0.044 0.000 2.343 110 V HA -0.248 3.866 4.120 -0.009 0.000 0.247 110 V C 2.075 178.185 176.094 0.028 0.000 1.051 110 V CA 1.718 64.043 62.300 0.040 0.000 1.036 110 V CB -0.361 31.483 31.823 0.036 0.000 0.654 110 V HN 0.296 nan 8.190 nan 0.000 0.451 111 K N -0.539 119.875 120.400 0.023 0.000 2.103 111 K HA -0.109 4.206 4.320 -0.009 0.000 0.204 111 K C 2.226 178.834 176.600 0.014 0.000 1.052 111 K CA 1.660 57.957 56.287 0.016 0.000 0.945 111 K CB -0.353 32.156 32.500 0.015 0.000 0.722 111 K HN 0.437 nan 8.250 nan 0.000 0.443 112 T N 1.287 115.852 114.554 0.018 0.000 2.777 112 T HA -0.136 4.209 4.350 -0.009 0.000 0.266 112 T C 1.796 176.505 174.700 0.014 0.000 1.040 112 T CA 1.425 63.535 62.100 0.017 0.000 1.141 112 T CB -0.055 68.826 68.868 0.021 0.000 0.868 112 T HN 0.084 nan 8.240 nan 0.000 0.444 113 K N 1.255 121.666 120.400 0.019 0.000 2.057 113 K HA -0.015 4.300 4.320 -0.009 0.000 0.207 113 K C 2.052 178.638 176.600 -0.023 0.000 1.049 113 K CA 1.039 57.334 56.287 0.013 0.000 0.931 113 K CB -0.873 31.650 32.500 0.038 0.000 0.714 113 K HN 0.153 nan 8.250 nan 0.000 0.440 114 V N 1.358 121.261 119.914 -0.018 0.000 2.287 114 V HA -0.279 3.836 4.120 -0.009 0.000 0.248 114 V C 2.267 178.309 176.094 -0.088 0.000 1.053 114 V CA 1.711 63.980 62.300 -0.051 0.000 1.027 114 V CB -0.506 31.305 31.823 -0.019 0.000 0.646 114 V HN 0.280 nan 8.190 nan 0.000 0.447 115 I N -0.062 120.494 120.570 -0.022 0.000 2.163 115 I HA -0.253 3.912 4.170 -0.009 0.000 0.243 115 I C 2.514 178.626 176.117 -0.008 0.000 1.085 115 I CA 1.701 63.021 61.300 0.033 0.000 1.347 115 I CB -1.341 36.693 38.000 0.057 0.000 1.044 115 I HN 0.459 nan 8.210 nan 0.000 0.408 116 E N 0.746 120.929 120.200 -0.029 0.000 2.049 116 E HA -0.227 4.117 4.350 -0.009 0.000 0.198 116 E C 2.435 178.929 176.600 -0.177 0.000 1.007 116 E CA 1.323 57.706 56.400 -0.029 0.000 0.809 116 E CB -0.141 29.551 29.700 -0.013 0.000 0.749 116 E HN 0.414 nan 8.360 nan 0.000 0.450 117 L N 0.463 121.489 121.223 -0.328 0.000 2.017 117 L HA -0.232 4.103 4.340 -0.009 0.000 0.208 117 L C 2.589 178.675 176.870 -1.306 0.000 1.073 117 L CA 0.967 55.347 54.840 -0.766 0.000 0.745 117 L CB -0.497 41.132 42.059 -0.717 0.000 0.894 117 L HN 0.227 nan 8.230 nan 0.000 0.432 118 L N -1.457 119.261 121.223 -0.843 0.000 2.012 118 L HA -0.289 4.045 4.340 -0.009 0.000 0.210 118 L C 2.700 179.330 176.870 -0.400 0.000 1.073 118 L CA 1.397 55.926 54.840 -0.518 0.000 0.748 118 L CB -0.672 41.343 42.059 -0.074 0.000 0.891 118 L HN 0.221 nan 8.230 nan 0.000 0.431 119 Y N 0.724 120.658 120.300 -0.609 0.000 2.097 119 Y HA -0.289 4.256 4.550 -0.009 0.000 0.282 119 Y C 2.819 178.473 175.900 -0.411 0.000 1.152 119 Y CA 1.575 59.214 58.100 -0.769 0.000 1.136 119 Y CB -0.585 37.553 38.460 -0.536 0.000 0.975 119 Y HN 0.080 nan 8.280 nan 0.000 0.498 120 S N -0.379 115.072 115.700 -0.415 0.000 2.387 120 S HA -0.229 4.236 4.470 -0.009 0.000 0.230 120 S C 1.671 176.199 174.600 -0.121 0.000 1.035 120 S CA 1.477 59.476 58.200 -0.335 0.000 1.014 120 S CB -0.656 62.422 63.200 -0.203 0.000 0.836 120 S HN 0.629 nan 8.310 nan 0.000 0.466 121 W N 2.487 123.694 121.300 -0.155 0.000 2.402 121 W HA 0.056 4.710 4.660 -0.010 0.000 0.286 121 W C 1.817 178.246 176.519 -0.150 0.000 1.221 121 W CA 0.774 58.044 57.345 -0.126 0.000 1.257 121 W CB -1.998 27.428 29.460 -0.058 0.000 1.120 121 W HN 0.324 nan 8.180 nan 0.000 0.551 125 L N 1.165 122.342 121.223 -0.076 0.000 2.679 125 L HA 0.357 4.692 4.340 -0.009 0.000 0.238 125 L C -2.231 174.606 176.870 -0.056 0.000 1.330 125 L CA -1.244 53.532 54.840 -0.107 0.000 0.935 125 L CB -0.004 41.949 42.059 -0.177 0.000 1.243 125 L HN 0.018 nan 8.230 nan 0.000 0.484 126 P HA -0.190 nan 4.420 nan 0.000 0.217 126 P C 1.273 178.563 177.300 -0.016 0.000 1.148 126 P CA 1.208 64.297 63.100 -0.018 0.000 0.828 126 P CB 0.357 32.049 31.700 -0.013 0.000 0.783 127 E N -0.358 119.826 120.200 -0.028 0.000 2.481 127 E HA -0.085 4.259 4.350 -0.009 0.000 0.195 127 E C 0.401 176.977 176.600 -0.039 0.000 1.047 127 E CA 0.658 57.042 56.400 -0.026 0.000 0.867 127 E CB -0.609 29.076 29.700 -0.026 0.000 0.858 127 E HN 0.155 nan 8.360 nan 0.000 0.513 128 E N 1.062 121.231 120.200 -0.051 0.000 1.856 128 E HA 0.320 4.665 4.350 -0.009 0.000 0.263 128 E C 0.639 177.199 176.600 -0.067 0.000 1.137 128 E CA 0.181 56.539 56.400 -0.071 0.000 1.007 128 E CB 0.303 29.952 29.700 -0.086 0.000 1.117 128 E HN 0.235 nan 8.360 nan 0.000 0.438 129 A N 4.064 126.846 122.820 -0.064 0.000 1.917 129 A HA -0.274 4.041 4.320 -0.009 0.000 0.219 129 A C 1.809 179.342 177.584 -0.085 0.000 1.182 129 A CA 1.653 53.659 52.037 -0.051 0.000 0.633 129 A CB -0.163 18.820 19.000 -0.027 0.000 0.819 129 A HN 0.481 nan 8.150 nan 0.000 0.448 130 K N -0.555 119.729 120.400 -0.193 0.000 2.147 130 K HA -0.046 4.269 4.320 -0.009 0.000 0.205 130 K C 1.731 178.226 176.600 -0.176 0.000 1.049 130 K CA 1.401 57.456 56.287 -0.386 0.000 0.936 130 K CB -0.356 31.590 32.500 -0.924 0.000 0.722 130 K HN 0.576 nan 8.250 nan 0.000 0.446 131 I N 1.235 121.756 120.570 -0.082 0.000 2.226 131 I HA -0.308 3.857 4.170 -0.009 0.000 0.245 131 I C 2.092 178.242 176.117 0.056 0.000 1.100 131 I CA 1.409 62.746 61.300 0.062 0.000 1.374 131 I CB -0.172 37.903 38.000 0.124 0.000 1.057 131 I HN 0.131 nan 8.210 nan 0.000 0.413 132 K N 0.494 120.859 120.400 -0.058 0.000 2.057 132 K HA -0.160 4.154 4.320 -0.009 0.000 0.206 132 K C 1.755 178.119 176.600 -0.394 0.000 1.050 132 K CA 1.409 57.519 56.287 -0.296 0.000 0.935 132 K CB -0.172 32.140 32.500 -0.313 0.000 0.715 132 K HN 0.244 nan 8.250 nan 0.000 0.439 133 D N 0.931 121.278 120.400 -0.088 0.000 2.116 133 D HA -0.186 4.448 4.640 -0.009 0.000 0.193 133 D C 1.885 178.285 176.300 0.166 0.000 0.998 133 D CA 1.538 55.599 54.000 0.101 0.000 0.836 133 D CB -0.278 40.708 40.800 0.310 0.000 0.951 133 D HN 0.209 nan 8.370 nan 0.000 0.449 134 A N 0.368 123.335 122.820 0.244 0.000 1.865 134 A HA -0.249 4.066 4.320 -0.009 0.000 0.217 134 A C 2.269 179.963 177.584 0.183 0.000 1.191 134 A CA 1.610 53.796 52.037 0.249 0.000 0.623 134 A CB -1.258 17.911 19.000 0.282 0.000 0.826 134 A HN 0.329 nan 8.150 nan 0.000 0.444 135 Y N 0.937 121.274 120.300 0.062 0.000 2.224 135 Y HA -0.135 4.411 4.550 -0.007 0.000 0.289 135 Y C 1.533 177.543 175.900 0.184 0.000 1.146 135 Y CA 1.336 59.493 58.100 0.095 0.000 1.182 135 Y CB -0.608 37.917 38.460 0.108 0.000 0.983 135 Y HN 0.520 nan 8.280 nan 0.000 0.524 139 K N 1.453 121.712 120.400 -0.234 0.000 2.007 139 K HA -0.066 4.249 4.320 -0.009 0.000 0.206 139 K C 1.902 178.434 176.600 -0.113 0.000 1.047 139 K CA 1.751 57.911 56.287 -0.212 0.000 0.937 139 K CB -0.045 32.286 32.500 -0.280 0.000 0.718 139 K HN 0.310 nan 8.250 nan 0.000 0.438 140 R N 0.826 121.278 120.500 -0.079 0.000 2.193 140 R HA -0.096 4.239 4.340 -0.009 0.000 0.229 140 R C 1.480 177.757 176.300 -0.038 0.000 1.110 140 R CA 1.112 57.184 56.100 -0.048 0.000 0.988 140 R CB -0.159 30.127 30.300 -0.023 0.000 0.871 140 R HN 0.094 nan 8.270 nan 0.000 0.458 141 Q N 0.168 119.944 119.800 -0.039 0.000 2.360 141 Q HA 0.122 4.457 4.340 -0.009 0.000 0.202 141 Q C 0.971 176.953 176.000 -0.030 0.000 0.915 141 Q CA 0.802 56.590 55.803 -0.026 0.000 0.943 141 Q CB 1.214 29.943 28.738 -0.015 0.000 1.064 141 Q HN 0.724 nan 8.270 nan 0.000 0.511 142 G N 0.997 109.770 108.800 -0.045 0.000 2.179 142 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.260 142 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.260 142 G C 0.972 175.848 174.900 -0.041 0.000 0.977 142 G CA 0.528 45.603 45.100 -0.042 0.000 0.641 142 G HN 0.425 nan 8.290 nan 0.000 0.533 143 I N 0.034 120.577 120.570 -0.044 0.000 2.315 143 I HA -0.004 4.161 4.170 -0.009 0.000 0.248 143 I C 1.005 177.092 176.117 -0.049 0.000 1.117 143 I CA 1.072 62.351 61.300 -0.034 0.000 1.404 143 I CB -0.021 37.965 38.000 -0.024 0.000 1.071 143 I HN 0.079 nan 8.210 nan 0.000 0.419 144 V N 2.311 122.174 119.914 -0.086 0.000 2.328 144 V HA 0.124 4.239 4.120 -0.009 0.000 0.278 144 V C 0.773 176.808 176.094 -0.097 0.000 1.021 144 V CA -0.502 61.739 62.300 -0.099 0.000 0.838 144 V CB 1.372 33.088 31.823 -0.177 0.000 0.999 144 V HN 0.230 nan 8.190 nan 0.000 0.447 145 Q N 2.634 122.394 119.800 -0.066 0.000 2.079 145 Q HA 0.000 4.335 4.340 -0.009 0.000 0.200 145 Q C 0.868 176.829 176.000 -0.065 0.000 0.974 145 Q CA 1.259 57.028 55.803 -0.057 0.000 0.840 145 Q CB 0.300 29.015 28.738 -0.039 0.000 0.898 145 Q HN 0.884 nan 8.270 nan 0.000 0.430 146 S N -0.477 115.181 115.700 -0.070 0.000 2.565 146 S HA 0.243 4.707 4.470 -0.009 0.000 0.269 146 S C -1.330 173.206 174.600 -0.106 0.000 1.153 146 S CA -1.114 57.041 58.200 -0.075 0.000 0.835 146 S CB 1.692 64.860 63.200 -0.054 0.000 1.122 146 S HN -0.057 nan 8.310 nan 0.000 0.462 147 D N 3.350 123.660 120.400 -0.150 0.000 2.487 147 D HA 0.271 4.906 4.640 -0.009 0.000 0.243 147 D C -1.759 174.365 176.300 -0.295 0.000 1.154 147 D CA 0.052 53.827 54.000 -0.375 0.000 0.876 147 D CB 0.364 40.857 40.800 -0.511 0.000 1.161 147 D HN 0.476 nan 8.370 nan 0.000 0.478 148 P HA 0.292 nan 4.420 nan 0.000 0.279 148 P C -2.633 174.659 177.300 -0.013 0.000 1.252 148 P CA -1.334 61.704 63.100 -0.104 0.000 0.811 148 P CB 0.499 32.170 31.700 -0.048 0.000 1.035 149 P HA 0.330 nan 4.420 nan 0.000 0.277 149 P C -0.398 176.958 177.300 0.094 0.000 1.240 149 P CA -0.159 62.985 63.100 0.073 0.000 0.798 149 P CB 0.928 32.654 31.700 0.045 0.000 0.979 150 I N -1.411 119.224 120.570 0.107 0.000 2.934 150 I HA 0.629 4.794 4.170 -0.009 0.000 0.306 150 I C -2.700 173.449 176.117 0.054 0.000 1.110 150 I CA -3.135 58.215 61.300 0.084 0.000 1.019 150 I CB 1.310 39.364 38.000 0.091 0.000 1.227 150 I HN 0.073 nan 8.210 nan 0.000 0.434 151 P HA 0.132 nan 4.420 nan 0.000 0.267 151 P C -0.612 176.705 177.300 0.027 0.000 1.200 151 P CA -0.316 62.806 63.100 0.037 0.000 0.772 151 P CB 0.596 32.321 31.700 0.042 0.000 0.855 152 V N 3.482 123.409 119.914 0.023 0.000 2.421 152 V HA 0.063 4.178 4.120 -0.009 0.000 0.271 152 V C 0.319 176.419 176.094 0.011 0.000 1.031 152 V CA 0.655 62.964 62.300 0.015 0.000 1.032 152 V CB -0.036 31.795 31.823 0.013 0.000 1.009 152 V HN 0.562 nan 8.190 nan 0.000 0.477 153 D N 4.733 125.136 120.400 0.006 0.000 2.440 153 D HA 0.294 4.928 4.640 -0.009 0.000 0.252 153 D C 1.032 177.330 176.300 -0.003 0.000 1.180 153 D CA -0.641 53.362 54.000 0.005 0.000 0.894 153 D CB 1.130 41.938 40.800 0.013 0.000 1.111 153 D HN 0.411 nan 8.370 nan 0.000 0.544 154 R N 0.851 121.349 120.500 -0.003 0.000 2.328 154 R HA -0.029 4.305 4.340 -0.009 0.000 0.207 154 R C 1.646 177.941 176.300 -0.008 0.000 1.056 154 R CA 1.158 57.255 56.100 -0.006 0.000 1.016 154 R CB -0.135 30.163 30.300 -0.005 0.000 0.872 154 R HN 0.399 nan 8.270 nan 0.000 0.471 155 T N -1.461 113.090 114.554 -0.005 0.000 3.118 155 T HA 0.064 4.409 4.350 -0.009 0.000 0.260 155 T C 1.286 175.980 174.700 -0.010 0.000 1.139 155 T CA 0.340 62.437 62.100 -0.005 0.000 1.085 155 T CB -0.034 68.835 68.868 0.001 0.000 0.934 155 T HN 0.148 nan 8.240 nan 0.000 0.518 156 L N 1.814 123.028 121.223 -0.015 0.000 2.873 156 L HA 0.350 4.685 4.340 -0.009 0.000 0.252 156 L C 0.171 177.022 176.870 -0.032 0.000 1.266 156 L CA -0.338 54.485 54.840 -0.029 0.000 1.111 156 L CB -1.262 40.770 42.059 -0.045 0.000 1.440 156 L HN 0.342 nan 8.230 nan 0.000 0.427 205 S N 0.000 115.702 115.700 0.003 0.000 2.498 205 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 205 S CA 0.000 58.203 58.200 0.005 0.000 1.107 205 S CB 0.000 63.201 63.200 0.001 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517