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 3knl_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 4.392 125.611 121.223 -0.006 0.000 3.177 2 L HA -0.135 4.205 4.340 -0.000 0.000 0.640 2 L C 0.675 177.539 176.870 -0.009 0.000 1.018 2 L CA 1.594 56.428 54.840 -0.009 0.000 1.288 2 L CB -1.534 40.518 42.059 -0.013 0.000 1.594 2 L HN 0.815 nan 8.230 nan 0.000 0.796 3 T N -1.120 113.429 114.554 -0.009 0.000 3.160 3 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 3 T C 0.550 175.246 174.700 -0.007 0.000 1.147 3 T CA 0.730 62.825 62.100 -0.008 0.000 1.064 3 T CB 0.247 69.110 68.868 -0.008 0.000 0.949 3 T HN 0.633 nan 8.240 nan 0.000 0.526 4 D N 0.294 120.690 120.400 -0.006 0.000 2.296 4 D HA 0.264 4.904 4.640 -0.000 0.000 0.224 4 D C -2.566 173.735 176.300 0.002 0.000 1.324 4 D CA -1.758 52.243 54.000 0.001 0.000 0.940 4 D CB 1.558 42.358 40.800 -0.000 0.000 1.492 4 D HN -0.187 nan 8.370 nan 0.000 0.531 5 P HA -0.113 nan 4.420 nan 0.000 0.214 5 P C 1.612 178.912 177.300 -0.000 0.000 1.163 5 P CA 0.939 64.038 63.100 -0.001 0.000 0.889 5 P CB 0.323 32.033 31.700 0.016 0.000 0.790 6 I N -0.284 120.312 120.570 0.043 0.000 2.208 6 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 6 I C 2.406 178.516 176.117 -0.012 0.000 1.097 6 I CA 1.810 63.127 61.300 0.027 0.000 1.363 6 I CB -1.628 36.442 38.000 0.117 0.000 1.051 6 I HN -0.112 nan 8.210 nan 0.000 0.413 7 A N 0.382 123.200 122.820 -0.004 0.000 1.851 7 A HA -0.331 3.989 4.320 -0.000 0.000 0.216 7 A C 2.152 179.712 177.584 -0.039 0.000 1.195 7 A CA 2.437 54.460 52.037 -0.023 0.000 0.622 7 A CB -1.127 17.862 19.000 -0.017 0.000 0.831 7 A HN 0.454 nan 8.150 nan 0.000 0.444 8 D N -0.803 119.576 120.400 -0.034 0.000 2.106 8 D HA -0.236 4.403 4.640 -0.000 0.000 0.191 8 D C 1.999 178.266 176.300 -0.055 0.000 0.997 8 D CA 2.029 56.004 54.000 -0.041 0.000 0.834 8 D CB -0.309 40.470 40.800 -0.035 0.000 0.956 8 D HN 0.441 nan 8.370 nan 0.000 0.448 9 M N -0.352 119.210 119.600 -0.064 0.000 2.115 9 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 9 M C 2.184 178.430 176.300 -0.089 0.000 1.071 9 M CA 1.641 56.892 55.300 -0.082 0.000 1.100 9 M CB -0.341 32.197 32.600 -0.102 0.000 1.292 9 M HN 0.145 nan 8.290 nan 0.000 0.415 10 L N -0.355 120.812 121.223 -0.093 0.000 1.976 10 L HA -0.308 4.032 4.340 -0.000 0.000 0.223 10 L C 2.403 179.206 176.870 -0.112 0.000 1.081 10 L CA 2.339 57.113 54.840 -0.112 0.000 0.784 10 L CB -1.315 40.680 42.059 -0.106 0.000 0.896 10 L HN 0.419 nan 8.230 nan 0.000 0.438 11 T N -1.402 113.097 114.554 -0.092 0.000 2.929 11 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 11 T C 1.934 176.587 174.700 -0.078 0.000 1.085 11 T CA 1.158 63.206 62.100 -0.086 0.000 1.125 11 T CB -0.234 68.595 68.868 -0.065 0.000 0.874 11 T HN 0.267 nan 8.240 nan 0.000 0.494 12 R N 0.479 120.937 120.500 -0.070 0.000 2.093 12 R HA 0.111 4.451 4.340 -0.000 0.000 0.224 12 R C 2.279 178.538 176.300 -0.069 0.000 1.101 12 R CA 0.816 56.880 56.100 -0.059 0.000 0.979 12 R CB -0.236 30.037 30.300 -0.046 0.000 0.877 12 R HN 0.361 nan 8.270 nan 0.000 0.441 13 I N 0.350 120.869 120.570 -0.085 0.000 2.202 13 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 13 I C 2.768 178.813 176.117 -0.120 0.000 1.091 13 I CA 1.122 62.365 61.300 -0.095 0.000 1.368 13 I CB -0.357 37.578 38.000 -0.109 0.000 1.058 13 I HN 0.261 nan 8.210 nan 0.000 0.410 14 R N 1.236 121.653 120.500 -0.139 0.000 2.103 14 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 14 R C 2.132 178.349 176.300 -0.138 0.000 1.132 14 R CA 2.070 58.072 56.100 -0.162 0.000 0.925 14 R CB -0.349 29.857 30.300 -0.158 0.000 0.842 14 R HN 0.348 nan 8.270 nan 0.000 0.430 15 N N 0.121 118.757 118.700 -0.106 0.000 2.242 15 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 15 N C 1.371 176.833 175.510 -0.081 0.000 1.005 15 N CA 1.550 54.548 53.050 -0.086 0.000 0.877 15 N CB -0.136 38.313 38.487 -0.063 0.000 0.983 15 N HN 0.390 nan 8.380 nan 0.000 0.439 16 A N 0.538 123.313 122.820 -0.076 0.000 1.859 16 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 16 A C 2.356 179.907 177.584 -0.054 0.000 1.238 16 A CA 1.846 53.854 52.037 -0.048 0.000 0.613 16 A CB -1.274 17.710 19.000 -0.027 0.000 0.904 16 A HN 0.427 nan 8.150 nan 0.000 0.457 17 T N -1.324 113.180 114.554 -0.084 0.000 2.751 17 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 17 T C 1.910 176.426 174.700 -0.308 0.000 1.045 17 T CA 1.946 63.954 62.100 -0.153 0.000 1.142 17 T CB -0.432 68.257 68.868 -0.298 0.000 0.851 17 T HN 0.424 nan 8.240 nan 0.000 0.474 18 R N 0.896 121.225 120.500 -0.284 0.000 2.120 18 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 18 R C 2.219 178.269 176.300 -0.415 0.000 1.123 18 R CA 1.465 57.357 56.100 -0.346 0.000 0.975 18 R CB -0.352 29.827 30.300 -0.202 0.000 0.866 18 R HN 0.568 nan 8.270 nan 0.000 0.446 19 V N -2.576 117.194 119.914 -0.240 0.000 3.249 19 V HA 0.178 4.298 4.120 -0.000 0.000 0.338 19 V C -0.534 175.573 176.094 0.022 0.000 1.363 19 V CA -0.539 61.697 62.300 -0.107 0.000 1.205 19 V CB -0.843 30.963 31.823 -0.029 0.000 1.164 19 V HN 0.412 nan 8.190 nan 0.000 0.458 20 Y N -0.672 119.724 120.300 0.160 0.000 3.617 20 Y HA -0.261 4.289 4.550 0.000 0.000 0.215 20 Y C 1.117 177.025 175.900 0.013 0.000 1.178 20 Y CA 1.337 59.570 58.100 0.222 0.000 1.517 20 Y CB -1.987 36.514 38.460 0.068 0.000 1.457 20 Y HN 0.684 nan 8.280 nan 0.000 0.615 21 K N 1.458 121.958 120.400 0.167 0.000 2.382 21 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 21 K C 1.330 177.970 176.600 0.066 0.000 1.009 21 K CA 0.425 56.755 56.287 0.072 0.000 0.970 21 K CB 0.656 33.181 32.500 0.042 0.000 0.934 21 K HN 0.461 nan 8.250 nan 0.000 0.479 22 E N 1.915 122.108 120.200 -0.012 0.000 2.106 22 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 22 E C -0.572 176.056 176.600 0.047 0.000 0.984 22 E CA 0.905 57.305 56.400 0.000 0.000 0.806 22 E CB 0.218 29.917 29.700 -0.002 0.000 0.750 22 E HN 0.603 nan 8.360 nan 0.000 0.458 23 S N -1.247 114.421 115.700 -0.054 0.000 2.537 23 S HA 0.522 4.992 4.470 -0.000 0.000 0.271 23 S C -0.660 173.838 174.600 -0.170 0.000 1.148 23 S CA -0.997 57.067 58.200 -0.228 0.000 0.868 23 S CB 2.144 64.986 63.200 -0.596 0.000 1.115 23 S HN -0.006 nan 8.310 nan 0.000 0.461 24 T N 1.934 116.387 114.554 -0.168 0.000 2.896 24 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 24 T C -0.910 173.741 174.700 -0.081 0.000 1.108 24 T CA -0.452 61.593 62.100 -0.093 0.000 1.004 24 T CB 1.787 70.626 68.868 -0.049 0.000 1.159 24 T HN 0.706 nan 8.240 nan 0.000 0.499 25 D N 0.177 120.570 120.400 -0.011 0.000 2.440 25 D HA 0.736 5.376 4.640 -0.000 0.000 0.282 25 D C -0.399 175.946 176.300 0.075 0.000 1.189 25 D CA -0.046 53.996 54.000 0.070 0.000 1.105 25 D CB 0.503 41.406 40.800 0.172 0.000 1.173 25 D HN 0.406 nan 8.370 nan 0.000 0.577 26 V N -1.016 118.988 119.914 0.150 0.000 2.621 26 V HA 0.158 4.278 4.120 -0.000 0.000 0.255 26 V C -3.043 172.807 176.094 -0.407 0.000 1.813 26 V CA -1.272 60.992 62.300 -0.059 0.000 0.817 26 V CB 1.454 33.222 31.823 -0.093 0.000 1.355 26 V HN 0.245 nan 8.190 nan 0.000 0.455 27 P HA 0.379 nan 4.420 nan 0.000 0.264 27 P C 0.201 177.199 177.300 -0.504 0.000 1.229 27 P CA 1.160 63.650 63.100 -1.017 0.000 0.780 27 P CB 0.667 32.022 31.700 -0.574 0.000 0.808 28 A N 3.686 126.245 122.820 -0.436 0.000 2.644 28 A HA 0.294 4.614 4.320 -0.000 0.000 0.230 28 A C 0.616 178.120 177.584 -0.133 0.000 1.080 28 A CA 1.021 52.946 52.037 -0.187 0.000 0.773 28 A CB -0.263 18.690 19.000 -0.078 0.000 1.007 28 A HN 0.492 nan 8.150 nan 0.000 0.512 29 S N -0.140 115.508 115.700 -0.086 0.000 2.669 29 S HA 0.327 4.797 4.470 -0.000 0.000 0.304 29 S C 0.650 175.236 174.600 -0.024 0.000 1.021 29 S CA -0.323 57.854 58.200 -0.038 0.000 0.854 29 S CB 0.592 63.780 63.200 -0.021 0.000 1.048 29 S HN 0.785 nan 8.310 nan 0.000 0.452 30 R N 1.528 122.042 120.500 0.024 0.000 2.075 30 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 30 R C 1.910 178.244 176.300 0.057 0.000 1.140 30 R CA 2.014 58.137 56.100 0.039 0.000 0.928 30 R CB -0.608 29.729 30.300 0.063 0.000 0.834 30 R HN 0.654 nan 8.270 nan 0.000 0.429 31 F N 2.470 122.400 119.950 -0.034 0.000 2.085 31 F HA -0.285 4.242 4.527 0.000 0.000 0.299 31 F C 1.948 177.716 175.800 -0.053 0.000 1.096 31 F CA 1.654 59.635 58.000 -0.032 0.000 1.227 31 F CB -0.161 38.823 39.000 -0.026 0.000 0.983 31 F HN -0.115 nan 8.300 nan 0.000 0.482 32 K N 0.084 120.375 120.400 -0.182 0.000 2.063 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 32 K C 2.081 178.473 176.600 -0.347 0.000 1.048 32 K CA 1.960 58.059 56.287 -0.314 0.000 0.928 32 K CB -0.385 32.005 32.500 -0.184 0.000 0.713 32 K HN 0.459 nan 8.250 nan 0.000 0.442 33 E N 0.677 120.709 120.200 -0.279 0.000 2.023 33 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 33 E C 1.948 178.391 176.600 -0.262 0.000 1.003 33 E CA 1.065 57.252 56.400 -0.356 0.000 0.809 33 E CB 0.032 29.624 29.700 -0.179 0.000 0.755 33 E HN 0.214 nan 8.360 nan 0.000 0.449 34 E N 0.363 120.463 120.200 -0.166 0.000 2.208 34 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 34 E C 2.088 178.585 176.600 -0.170 0.000 1.014 34 E CA 1.053 57.385 56.400 -0.115 0.000 0.819 34 E CB -0.255 29.400 29.700 -0.075 0.000 0.735 34 E HN 0.406 nan 8.360 nan 0.000 0.469 35 I N 0.367 120.747 120.570 -0.316 0.000 2.141 35 I HA -0.262 3.908 4.170 -0.000 0.000 0.236 35 I C 2.557 178.587 176.117 -0.145 0.000 1.071 35 I CA 0.687 61.826 61.300 -0.268 0.000 1.345 35 I CB -0.387 37.387 38.000 -0.377 0.000 1.066 35 I HN 0.047 nan 8.210 nan 0.000 0.406 36 L N 0.435 121.540 121.223 -0.196 0.000 2.051 36 L HA -0.282 4.057 4.340 -0.000 0.000 0.214 36 L C 2.709 179.619 176.870 0.066 0.000 1.076 36 L CA 1.378 56.150 54.840 -0.113 0.000 0.758 36 L CB -0.738 41.107 42.059 -0.358 0.000 0.890 36 L HN 0.261 nan 8.230 nan 0.000 0.433 37 R N 0.323 120.864 120.500 0.068 0.000 2.226 37 R HA -0.206 4.134 4.340 -0.000 0.000 0.246 37 R C 1.933 178.313 176.300 0.134 0.000 1.161 37 R CA 1.436 57.662 56.100 0.211 0.000 0.997 37 R CB -0.177 30.200 30.300 0.129 0.000 0.870 37 R HN 0.474 nan 8.270 nan 0.000 0.465 38 I N -0.624 119.999 120.570 0.089 0.000 3.339 38 I HA -0.143 4.027 4.170 -0.000 0.000 0.285 38 I C 1.644 177.843 176.117 0.137 0.000 1.201 38 I CA -0.077 61.279 61.300 0.093 0.000 1.434 38 I CB 0.015 38.059 38.000 0.073 0.000 1.152 38 I HN 0.073 nan 8.210 nan 0.000 0.443 39 L N 1.170 122.490 121.223 0.162 0.000 2.083 39 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 39 L C 2.848 179.836 176.870 0.198 0.000 1.083 39 L CA 1.973 56.967 54.840 0.257 0.000 0.752 39 L CB -1.706 40.473 42.059 0.200 0.000 0.899 39 L HN 0.209 nan 8.230 nan 0.000 0.433 40 A N 0.371 123.296 122.820 0.175 0.000 1.829 40 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 40 A C 2.508 180.137 177.584 0.074 0.000 1.207 40 A CA 1.891 54.012 52.037 0.139 0.000 0.622 40 A CB -0.774 18.321 19.000 0.160 0.000 0.846 40 A HN 0.341 nan 8.150 nan 0.000 0.447 41 R N -0.400 120.140 120.500 0.066 0.000 2.154 41 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 41 R C 1.552 177.848 176.300 -0.007 0.000 1.121 41 R CA 2.206 58.323 56.100 0.028 0.000 0.915 41 R CB -0.680 29.642 30.300 0.037 0.000 0.856 41 R HN 0.465 nan 8.270 nan 0.000 0.431 42 E N -0.094 120.099 120.200 -0.012 0.000 2.501 42 E HA -0.073 4.277 4.350 -0.000 0.000 0.203 42 E C 0.803 177.249 176.600 -0.257 0.000 1.072 42 E CA 1.016 57.338 56.400 -0.131 0.000 0.885 42 E CB -0.622 29.007 29.700 -0.118 0.000 0.813 42 E HN 0.720 nan 8.360 nan 0.000 0.556 43 G N 0.910 109.646 108.800 -0.106 0.000 2.350 43 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.298 43 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.298 43 G C 0.336 175.175 174.900 -0.101 0.000 1.037 43 G CA 0.399 45.450 45.100 -0.081 0.000 1.074 43 G HN 0.248 nan 8.290 nan 0.000 0.511 44 F N -0.353 119.623 119.950 0.043 0.000 2.505 44 F HA 0.360 4.887 4.527 -0.000 0.000 0.289 44 F C 1.974 177.782 175.800 0.013 0.000 1.101 44 F CA 0.603 58.618 58.000 0.025 0.000 1.446 44 F CB 0.097 39.107 39.000 0.016 0.000 1.123 44 F HN 0.509 nan 8.300 nan 0.000 0.564 45 I N -3.383 117.329 120.570 0.236 0.000 3.540 45 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 45 I C 0.934 177.149 176.117 0.162 0.000 1.169 45 I CA -0.855 60.555 61.300 0.184 0.000 1.038 45 I CB 1.506 39.620 38.000 0.191 0.000 1.338 45 I HN -0.290 nan 8.210 nan 0.000 0.507 46 K N 0.303 120.814 120.400 0.186 0.000 2.128 46 K HA 0.424 4.744 4.320 -0.000 0.000 0.202 46 K C 0.633 177.282 176.600 0.083 0.000 1.050 46 K CA 0.715 57.076 56.287 0.123 0.000 0.966 46 K CB 0.337 32.914 32.500 0.127 0.000 0.759 46 K HN 0.963 nan 8.250 nan 0.000 0.454 47 G N -0.491 108.404 108.800 0.159 0.000 2.368 47 G HA2 0.205 4.164 3.960 -0.000 0.000 0.269 47 G HA3 0.205 4.164 3.960 -0.000 0.000 0.269 47 G C -2.005 173.085 174.900 0.316 0.000 1.291 47 G CA -0.509 44.669 45.100 0.128 0.000 0.903 47 G HN 0.168 nan 8.290 nan 0.000 0.483 48 Y N -1.081 119.307 120.300 0.145 0.000 2.764 48 Y HA 0.828 5.378 4.550 0.000 0.000 0.331 48 Y C -1.206 174.785 175.900 0.152 0.000 1.280 48 Y CA -0.550 57.678 58.100 0.213 0.000 1.065 48 Y CB 1.269 39.807 38.460 0.131 0.000 1.319 48 Y HN 1.130 nan 8.280 nan 0.000 0.453 49 E N 0.598 121.091 120.200 0.488 0.000 2.597 49 E HA 0.351 4.701 4.350 -0.000 0.000 0.310 49 E C -1.743 175.035 176.600 0.296 0.000 0.970 49 E CA -1.137 55.437 56.400 0.290 0.000 0.819 49 E CB 1.345 31.132 29.700 0.146 0.000 1.267 49 E HN 0.792 nan 8.360 nan 0.000 0.411 50 R N 1.242 121.895 120.500 0.254 0.000 2.619 50 R HA 0.254 4.594 4.340 -0.000 0.000 0.268 50 R C 0.713 177.103 176.300 0.150 0.000 0.990 50 R CA 0.671 56.879 56.100 0.181 0.000 1.092 50 R CB 0.283 30.668 30.300 0.141 0.000 0.935 50 R HN 0.540 nan 8.270 nan 0.000 0.415 51 V N -1.847 118.156 119.914 0.148 0.000 3.247 51 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 51 V C -1.251 174.914 176.094 0.119 0.000 1.409 51 V CA -0.721 61.653 62.300 0.124 0.000 1.013 51 V CB 2.424 34.319 31.823 0.120 0.000 1.118 51 V HN 0.739 nan 8.190 nan 0.000 0.480 52 D N -0.840 119.605 120.400 0.076 0.000 2.548 52 D HA 0.579 5.219 4.640 -0.000 0.000 0.214 52 D C -1.488 174.787 176.300 -0.042 0.000 1.345 52 D CA -0.113 53.919 54.000 0.052 0.000 0.945 52 D CB 1.943 42.770 40.800 0.045 0.000 1.499 52 D HN 0.658 nan 8.370 nan 0.000 0.579 53 V N 3.758 123.582 119.914 -0.151 0.000 2.407 53 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 53 V C 0.807 176.815 176.094 -0.144 0.000 1.037 53 V CA -0.625 61.513 62.300 -0.269 0.000 0.900 53 V CB 1.575 33.002 31.823 -0.661 0.000 0.983 53 V HN 0.770 nan 8.190 nan 0.000 0.459 54 D N 3.769 124.111 120.400 -0.097 0.000 2.808 54 D HA -0.260 4.380 4.640 -0.000 0.000 0.220 54 D C 1.292 177.578 176.300 -0.024 0.000 1.215 54 D CA 1.641 55.610 54.000 -0.052 0.000 0.608 54 D CB -0.690 40.078 40.800 -0.054 0.000 1.005 54 D HN 1.261 nan 8.370 nan 0.000 0.403 55 G N 0.041 108.836 108.800 -0.009 0.000 2.611 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.208 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.208 55 G C 0.126 175.056 174.900 0.050 0.000 1.201 55 G CA 0.270 45.381 45.100 0.018 0.000 0.739 55 G HN 0.585 nan 8.290 nan 0.000 0.528 56 K N 3.040 123.483 120.400 0.072 0.000 2.416 56 K HA 0.470 4.790 4.320 -0.000 0.000 0.283 56 K C -2.493 174.271 176.600 0.273 0.000 1.037 56 K CA -1.035 55.350 56.287 0.163 0.000 0.995 56 K CB 1.202 33.843 32.500 0.234 0.000 0.938 56 K HN 0.330 nan 8.250 nan 0.000 0.475 57 P HA -0.047 nan 4.420 nan 0.000 0.267 57 P C -1.261 176.220 177.300 0.301 0.000 1.205 57 P CA 0.376 63.603 63.100 0.211 0.000 0.765 57 P CB 0.309 32.066 31.700 0.096 0.000 0.828 58 Y N 1.660 121.970 120.300 0.017 0.000 2.790 58 Y HA 0.575 5.125 4.550 -0.000 0.000 0.323 58 Y C 0.287 176.199 175.900 0.020 0.000 1.230 58 Y CA -1.040 57.066 58.100 0.009 0.000 1.121 58 Y CB 1.383 39.845 38.460 0.004 0.000 1.328 58 Y HN 0.148 nan 8.280 nan 0.000 0.514 59 L N 1.607 122.917 121.223 0.144 0.000 2.401 59 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 59 L C -0.760 176.180 176.870 0.117 0.000 0.991 59 L CA -1.083 53.817 54.840 0.099 0.000 0.818 59 L CB 2.015 44.054 42.059 -0.034 0.000 1.321 59 L HN 0.349 nan 8.230 nan 0.000 0.413 60 R N 2.252 122.852 120.500 0.165 0.000 2.239 60 R HA 0.447 4.787 4.340 -0.000 0.000 0.332 60 R C -1.104 175.268 176.300 0.121 0.000 0.988 60 R CA -0.552 55.599 56.100 0.086 0.000 0.859 60 R CB 1.657 32.043 30.300 0.143 0.000 1.148 60 R HN 0.287 nan 8.270 nan 0.000 0.482 61 V N 5.778 125.681 119.914 -0.019 0.000 2.350 61 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 61 V C -0.392 175.663 176.094 -0.065 0.000 1.028 61 V CA -0.674 61.664 62.300 0.063 0.000 0.860 61 V CB 0.669 32.505 31.823 0.023 0.000 0.990 61 V HN 0.520 nan 8.190 nan 0.000 0.453 62 Y N 4.866 125.236 120.300 0.116 0.000 2.334 62 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 62 Y C 0.123 176.105 175.900 0.135 0.000 1.130 62 Y CA -1.011 57.159 58.100 0.116 0.000 1.163 62 Y CB 1.256 39.775 38.460 0.099 0.000 1.207 62 Y HN 0.326 nan 8.280 nan 0.000 0.471 63 L N 3.193 124.595 121.223 0.299 0.000 2.325 63 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 63 L C -0.127 176.984 176.870 0.402 0.000 1.023 63 L CA -1.067 53.937 54.840 0.274 0.000 0.811 63 L CB 1.347 43.549 42.059 0.239 0.000 1.249 63 L HN 0.621 nan 8.230 nan 0.000 0.431 64 K N 1.618 122.144 120.400 0.210 0.000 2.110 64 K HA 0.556 4.876 4.320 -0.000 0.000 0.263 64 K C -1.567 175.149 176.600 0.194 0.000 0.975 64 K CA -0.376 56.072 56.287 0.268 0.000 0.895 64 K CB 1.103 33.695 32.500 0.154 0.000 1.060 64 K HN 0.356 nan 8.250 nan 0.000 0.448 65 Y N -0.630 119.711 120.300 0.068 0.000 2.609 65 Y HA 0.375 4.925 4.550 -0.000 0.000 0.342 65 Y C 0.730 176.652 175.900 0.037 0.000 1.058 65 Y CA -0.816 57.321 58.100 0.061 0.000 1.055 65 Y CB 1.567 40.078 38.460 0.086 0.000 1.292 65 Y HN 0.779 nan 8.280 nan 0.000 0.476 66 G N 0.962 109.872 108.800 0.184 0.000 2.489 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.271 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.271 66 G C -2.465 172.484 174.900 0.083 0.000 1.427 66 G CA -1.072 44.091 45.100 0.105 0.000 1.057 66 G HN 0.420 nan 8.290 nan 0.000 0.532 67 P HA 0.278 nan 4.420 nan 0.000 0.281 67 P C 0.048 177.343 177.300 -0.007 0.000 1.264 67 P CA -0.695 62.416 63.100 0.019 0.000 0.824 67 P CB 1.650 33.362 31.700 0.020 0.000 1.092 68 R N 0.645 121.129 120.500 -0.027 0.000 3.255 68 R HA 0.202 4.542 4.340 -0.000 0.000 0.268 68 R C 0.373 176.655 176.300 -0.031 0.000 1.121 68 R CA 0.274 56.344 56.100 -0.050 0.000 1.133 68 R CB 0.249 30.521 30.300 -0.047 0.000 1.038 68 R HN 0.562 nan 8.270 nan 0.000 0.523 69 R N -0.831 119.650 120.500 -0.032 0.000 2.709 69 R HA 0.082 4.422 4.340 -0.000 0.000 0.270 69 R C -0.796 175.497 176.300 -0.011 0.000 1.038 69 R CA -0.778 55.313 56.100 -0.014 0.000 0.872 69 R CB 1.041 31.337 30.300 -0.007 0.000 1.259 69 R HN 0.592 nan 8.270 nan 0.000 0.473 70 Q N 0.630 120.429 119.800 -0.002 0.000 3.055 70 Q HA 0.130 4.470 4.340 -0.000 0.000 0.190 70 Q C 0.724 176.725 176.000 0.001 0.000 1.173 70 Q CA 1.103 56.906 55.803 0.000 0.000 1.266 70 Q CB -0.107 28.635 28.738 0.005 0.000 1.338 70 Q HN 0.891 nan 8.270 nan 0.000 0.707 71 G N 0.629 109.431 108.800 0.003 0.000 2.531 71 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.477 71 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.477 71 G C -2.266 172.636 174.900 0.003 0.000 1.342 71 G CA -0.349 44.754 45.100 0.005 0.000 0.911 71 G HN 0.442 nan 8.290 nan 0.000 0.532 72 P HA 0.336 nan 4.420 nan 0.000 0.274 72 P C 0.051 177.356 177.300 0.008 0.000 1.246 72 P CA 0.569 63.672 63.100 0.006 0.000 0.795 72 P CB 0.483 32.188 31.700 0.010 0.000 1.006 73 D N 0.378 120.783 120.400 0.008 0.000 2.699 73 D HA -0.111 4.529 4.640 -0.000 0.000 0.239 73 D C -1.110 175.187 176.300 -0.005 0.000 1.136 73 D CA 0.390 54.398 54.000 0.013 0.000 0.668 73 D CB -0.834 39.985 40.800 0.031 0.000 1.060 73 D HN 0.280 nan 8.370 nan 0.000 0.429 74 P HA -0.224 nan 4.420 nan 0.000 0.221 74 P C 0.537 177.786 177.300 -0.084 0.000 1.141 74 P CA 0.824 63.898 63.100 -0.043 0.000 0.794 74 P CB -0.030 31.643 31.700 -0.045 0.000 0.764 75 R N 1.314 121.742 120.500 -0.119 0.000 2.598 75 R HA -0.014 4.326 4.340 -0.000 0.000 0.266 75 R C -1.630 174.554 176.300 -0.194 0.000 0.977 75 R CA -0.416 55.517 56.100 -0.279 0.000 1.097 75 R CB -0.834 29.321 30.300 -0.242 0.000 0.911 75 R HN 0.288 nan 8.270 nan 0.000 0.419 76 P HA 0.021 nan 4.420 nan 0.000 0.276 76 P C -1.143 176.203 177.300 0.077 0.000 1.261 76 P CA -0.341 62.722 63.100 -0.061 0.000 0.800 76 P CB 0.689 32.368 31.700 -0.034 0.000 1.066 77 E N 0.981 121.223 120.200 0.070 0.000 2.229 77 E HA 0.079 4.429 4.350 -0.000 0.000 0.283 77 E C -0.033 176.543 176.600 -0.040 0.000 1.030 77 E CA -0.334 56.089 56.400 0.039 0.000 0.836 77 E CB 0.534 30.267 29.700 0.055 0.000 1.068 77 E HN 0.292 nan 8.360 nan 0.000 0.401 78 Q N 1.617 121.306 119.800 -0.184 0.000 2.722 78 Q HA 0.063 4.403 4.340 -0.000 0.000 0.214 78 Q C 0.505 176.212 176.000 -0.490 0.000 1.109 78 Q CA -0.138 55.455 55.803 -0.351 0.000 1.066 78 Q CB 0.922 29.395 28.738 -0.441 0.000 1.290 78 Q HN 0.476 nan 8.270 nan 0.000 0.620 79 V N 0.336 120.036 119.914 -0.356 0.000 3.380 79 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 79 V C 0.252 176.385 176.094 0.065 0.000 1.434 79 V CA 0.278 62.533 62.300 -0.076 0.000 1.075 79 V CB 0.132 31.974 31.823 0.031 0.000 0.954 79 V HN 0.535 nan 8.190 nan 0.000 0.444 80 I N -0.892 119.544 120.570 -0.224 0.000 2.864 80 I HA 0.299 4.469 4.170 -0.000 0.000 0.328 80 I C 1.303 177.176 176.117 -0.406 0.000 1.436 80 I CA -0.326 60.788 61.300 -0.310 0.000 0.821 80 I CB 0.325 38.121 38.000 -0.340 0.000 2.121 80 I HN 0.109 nan 8.210 nan 0.000 0.582 81 H N 0.393 119.137 119.070 -0.544 0.000 2.297 81 H HA -0.222 4.334 4.556 -0.000 0.000 0.289 81 H C 0.797 175.732 175.328 -0.655 0.000 1.105 81 H CA 2.014 57.659 56.048 -0.672 0.000 1.219 81 H CB -0.332 28.756 29.762 -1.123 0.000 1.351 81 H HN 0.572 nan 8.280 nan 0.000 0.481 82 H N -1.353 117.173 119.070 -0.906 0.000 2.759 82 H HA 0.451 5.007 4.556 -0.000 0.000 0.354 82 H C -1.298 173.774 175.328 -0.427 0.000 1.074 82 H CA -0.996 54.712 56.048 -0.567 0.000 1.226 82 H CB 1.189 30.727 29.762 -0.373 0.000 1.648 82 H HN 0.228 nan 8.280 nan 0.000 0.529 83 I N 5.789 125.933 120.570 -0.710 0.000 2.714 83 I HA 0.318 4.488 4.170 -0.000 0.000 0.274 83 I C -1.263 174.560 176.117 -0.489 0.000 1.261 83 I CA -0.454 60.534 61.300 -0.520 0.000 1.008 83 I CB -0.017 37.749 38.000 -0.389 0.000 1.289 83 I HN 0.598 nan 8.210 nan 0.000 0.529 84 R N 4.167 124.342 120.500 -0.541 0.000 2.532 84 R HA 0.503 4.843 4.340 -0.000 0.000 0.272 84 R C -0.298 175.928 176.300 -0.122 0.000 1.032 84 R CA -0.602 55.328 56.100 -0.282 0.000 1.089 84 R CB 1.056 31.266 30.300 -0.150 0.000 1.098 84 R HN 0.474 nan 8.270 nan 0.000 0.526 85 R N 3.021 123.477 120.500 -0.073 0.000 2.457 85 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 85 R C 0.167 176.461 176.300 -0.009 0.000 1.024 85 R CA -0.330 55.748 56.100 -0.037 0.000 1.025 85 R CB 0.898 31.178 30.300 -0.033 0.000 1.063 85 R HN 0.622 nan 8.270 nan 0.000 0.493 86 I N 0.229 120.800 120.570 0.003 0.000 5.140 86 I HA 0.075 4.245 4.170 -0.000 0.000 0.235 86 I C 0.761 176.871 176.117 -0.012 0.000 0.959 86 I CA 0.235 61.538 61.300 0.005 0.000 1.873 86 I CB -1.383 36.628 38.000 0.019 0.000 1.501 86 I HN 0.468 nan 8.210 nan 0.000 0.467 87 S N 2.678 118.368 115.700 -0.016 0.000 2.544 87 S HA 0.023 4.493 4.470 -0.000 0.000 0.290 87 S C 0.023 174.602 174.600 -0.034 0.000 1.276 87 S CA 0.120 58.287 58.200 -0.055 0.000 1.075 87 S CB -0.281 62.885 63.200 -0.058 0.000 0.849 87 S HN 0.175 nan 8.310 nan 0.000 0.494 88 K N 5.169 125.539 120.400 -0.050 0.000 2.185 88 K HA 0.410 4.730 4.320 -0.000 0.000 0.240 88 K C -1.588 174.990 176.600 -0.037 0.000 0.983 88 K CA -2.342 53.926 56.287 -0.032 0.000 0.873 88 K CB 1.017 33.499 32.500 -0.030 0.000 1.118 88 K HN 0.341 nan 8.250 nan 0.000 0.441 89 P HA -0.124 nan 4.420 nan 0.000 0.220 89 P C 0.505 177.789 177.300 -0.027 0.000 1.148 89 P CA 1.143 64.230 63.100 -0.021 0.000 0.803 89 P CB 0.210 31.902 31.700 -0.014 0.000 0.782 90 G N -0.524 108.259 108.800 -0.029 0.000 4.098 90 G HA2 0.196 4.156 3.960 -0.000 0.000 0.300 90 G HA3 0.196 4.156 3.960 -0.000 0.000 0.300 90 G C 0.429 175.306 174.900 -0.039 0.000 1.187 90 G CA -0.214 44.869 45.100 -0.029 0.000 0.964 90 G HN 0.055 nan 8.290 nan 0.000 0.559 91 R N 0.805 121.270 120.500 -0.058 0.000 2.487 91 R HA -0.007 4.333 4.340 -0.000 0.000 0.159 91 R C -0.425 175.797 176.300 -0.130 0.000 1.227 91 R CA -0.491 55.563 56.100 -0.077 0.000 0.887 91 R CB -0.325 29.941 30.300 -0.057 0.000 1.348 91 R HN 0.246 nan 8.270 nan 0.000 0.623 92 R N 0.135 120.526 120.500 -0.182 0.000 2.678 92 R HA 0.070 4.410 4.340 -0.000 0.000 0.264 92 R C 0.068 176.091 176.300 -0.461 0.000 0.995 92 R CA 0.195 56.074 56.100 -0.368 0.000 1.098 92 R CB 0.266 30.278 30.300 -0.481 0.000 0.949 92 R HN 0.065 nan 8.270 nan 0.000 0.422 93 V N 4.608 124.190 119.914 -0.554 0.000 2.439 93 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 93 V C -1.194 174.716 176.094 -0.306 0.000 1.008 93 V CA -0.740 61.342 62.300 -0.362 0.000 0.846 93 V CB 0.561 32.294 31.823 -0.150 0.000 1.031 93 V HN 0.516 nan 8.190 nan 0.000 0.441 94 Y N 3.387 123.692 120.300 0.008 0.000 2.457 94 Y HA 0.807 5.357 4.550 -0.000 0.000 0.333 94 Y C 0.399 176.305 175.900 0.011 0.000 1.119 94 Y CA -1.210 56.895 58.100 0.009 0.000 1.143 94 Y CB 1.882 40.345 38.460 0.004 0.000 1.230 94 Y HN 0.475 nan 8.280 nan 0.000 0.469 95 V N -1.230 118.794 119.914 0.182 0.000 3.155 95 V HA 1.067 5.187 4.120 -0.000 0.000 0.313 95 V C -0.202 175.939 176.094 0.080 0.000 1.162 95 V CA -1.159 61.201 62.300 0.101 0.000 1.048 95 V CB 1.727 33.594 31.823 0.073 0.000 1.092 95 V HN 0.922 nan 8.190 nan 0.000 0.447 96 G N -0.682 108.150 108.800 0.054 0.000 2.478 96 G HA2 0.502 4.462 3.960 -0.000 0.000 0.317 96 G HA3 0.502 4.462 3.960 -0.000 0.000 0.317 96 G C 0.410 175.329 174.900 0.031 0.000 1.259 96 G CA 0.047 45.170 45.100 0.038 0.000 0.933 96 G HN 1.430 nan 8.290 nan 0.000 0.478 97 V N 2.878 122.809 119.914 0.027 0.000 2.352 97 V HA -0.358 3.762 4.120 -0.000 0.000 0.266 97 V C 2.671 178.778 176.094 0.021 0.000 1.117 97 V CA 3.136 65.450 62.300 0.024 0.000 1.109 97 V CB -0.398 31.436 31.823 0.018 0.000 0.705 97 V HN 0.849 nan 8.190 nan 0.000 0.455 98 K N -0.032 120.379 120.400 0.019 0.000 1.965 98 K HA -0.149 4.171 4.320 -0.000 0.000 0.218 98 K C 0.669 177.279 176.600 0.017 0.000 1.048 98 K CA 1.747 58.043 56.287 0.016 0.000 0.960 98 K CB -0.332 32.176 32.500 0.014 0.000 0.732 98 K HN 0.673 nan 8.250 nan 0.000 0.444 99 E N 1.482 121.693 120.200 0.019 0.000 1.941 99 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 99 E C -0.598 176.017 176.600 0.024 0.000 1.113 99 E CA 0.250 56.661 56.400 0.018 0.000 0.878 99 E CB 0.246 29.956 29.700 0.016 0.000 1.070 99 E HN 0.190 nan 8.360 nan 0.000 0.399 100 I N 3.430 124.013 120.570 0.023 0.000 2.533 100 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 100 I C -2.238 173.892 176.117 0.023 0.000 1.056 100 I CA -2.859 58.458 61.300 0.029 0.000 1.057 100 I CB 2.296 40.316 38.000 0.033 0.000 1.240 100 I HN 0.231 nan 8.210 nan 0.000 0.423 101 P HA 0.035 nan 4.420 nan 0.000 0.261 101 P C -0.677 176.630 177.300 0.013 0.000 1.173 101 P CA -0.108 63.002 63.100 0.017 0.000 0.760 101 P CB 0.334 32.048 31.700 0.024 0.000 0.783 102 R N 2.604 123.103 120.500 -0.002 0.000 3.701 102 R HA 0.164 4.504 4.340 -0.000 0.000 0.210 102 R C -0.517 175.768 176.300 -0.025 0.000 1.598 102 R CA -0.319 55.774 56.100 -0.010 0.000 1.427 102 R CB -0.562 29.726 30.300 -0.020 0.000 1.339 102 R HN 0.265 nan 8.270 nan 0.000 0.720 103 V N 3.486 123.397 119.914 -0.005 0.000 2.536 103 V HA -0.166 3.954 4.120 -0.000 0.000 0.287 103 V C 1.186 177.230 176.094 -0.083 0.000 0.979 103 V CA 0.672 62.964 62.300 -0.013 0.000 1.161 103 V CB -0.439 31.417 31.823 0.056 0.000 0.915 103 V HN 0.771 nan 8.190 nan 0.000 0.467 104 R N 3.137 123.529 120.500 -0.180 0.000 3.770 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.305 104 R C 0.554 176.733 176.300 -0.203 0.000 1.184 104 R CA 0.868 56.779 56.100 -0.314 0.000 0.823 104 R CB -1.351 28.637 30.300 -0.520 0.000 1.285 104 R HN 0.788 nan 8.270 nan 0.000 0.499 105 R N -1.687 118.738 120.500 -0.124 0.000 2.994 105 R HA -0.178 4.162 4.340 -0.000 0.000 0.267 105 R C 1.165 177.426 176.300 -0.064 0.000 0.914 105 R CA 1.844 57.893 56.100 -0.084 0.000 0.668 105 R CB -1.976 28.269 30.300 -0.091 0.000 1.524 105 R HN 1.106 nan 8.270 nan 0.000 0.478 106 G N 0.049 108.826 108.800 -0.038 0.000 2.562 106 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.241 106 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.241 106 G C 1.096 175.994 174.900 -0.003 0.000 1.120 106 G CA 0.453 45.544 45.100 -0.015 0.000 0.673 106 G HN 0.426 nan 8.290 nan 0.000 0.519 107 L N 1.582 122.790 121.223 -0.026 0.000 2.265 107 L HA 0.295 4.635 4.340 -0.000 0.000 0.215 107 L C 2.067 178.991 176.870 0.090 0.000 1.117 107 L CA 1.018 55.861 54.840 0.006 0.000 0.782 107 L CB -0.463 41.566 42.059 -0.050 0.000 0.914 107 L HN 0.560 nan 8.230 nan 0.000 0.441 108 G N -1.130 107.714 108.800 0.075 0.000 2.820 108 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 108 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 108 G C -1.198 173.827 174.900 0.209 0.000 1.323 108 G CA -0.449 44.780 45.100 0.215 0.000 1.055 108 G HN -0.046 nan 8.290 nan 0.000 0.520 109 I N -1.766 118.971 120.570 0.279 0.000 3.002 109 I HA 0.731 4.901 4.170 -0.000 0.000 0.310 109 I C -0.784 175.431 176.117 0.163 0.000 1.087 109 I CA -1.507 59.926 61.300 0.223 0.000 1.017 109 I CB 2.390 40.586 38.000 0.326 0.000 1.226 109 I HN 0.628 nan 8.210 nan 0.000 0.443 110 A N 7.056 129.949 122.820 0.123 0.000 3.127 110 A HA 0.490 4.810 4.320 -0.000 0.000 0.319 110 A C -0.470 177.165 177.584 0.084 0.000 1.104 110 A CA -0.441 51.652 52.037 0.094 0.000 0.802 110 A CB -0.263 18.783 19.000 0.077 0.000 1.193 110 A HN 0.588 nan 8.150 nan 0.000 0.479 111 I N 1.203 121.821 120.570 0.081 0.000 2.948 111 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 111 I C -0.065 176.096 176.117 0.074 0.000 1.226 111 I CA 0.549 61.890 61.300 0.068 0.000 1.413 111 I CB 0.632 38.655 38.000 0.039 0.000 1.352 111 I HN 0.624 nan 8.210 nan 0.000 0.597 112 L N 2.519 123.794 121.223 0.087 0.000 3.055 112 L HA 0.284 4.624 4.340 -0.000 0.000 0.261 112 L C -0.448 176.503 176.870 0.136 0.000 0.939 112 L CA -0.591 54.319 54.840 0.117 0.000 1.091 112 L CB 1.013 43.134 42.059 0.103 0.000 1.690 112 L HN 0.465 nan 8.230 nan 0.000 0.520 113 S N 1.913 117.733 115.700 0.199 0.000 2.525 113 S HA 0.597 5.067 4.470 -0.000 0.000 0.285 113 S C 0.344 175.012 174.600 0.112 0.000 1.283 113 S CA 0.799 59.121 58.200 0.204 0.000 1.072 113 S CB 0.133 63.500 63.200 0.278 0.000 0.867 113 S HN 1.326 nan 8.310 nan 0.000 0.492 114 T N 1.216 115.817 114.554 0.078 0.000 2.888 114 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 114 T C 1.341 176.049 174.700 0.012 0.000 1.063 114 T CA -0.111 62.010 62.100 0.036 0.000 1.010 114 T CB 0.871 69.761 68.868 0.037 0.000 1.214 114 T HN 0.678 nan 8.240 nan 0.000 0.533 115 S N 0.094 115.787 115.700 -0.011 0.000 2.419 115 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 115 S C 1.270 175.869 174.600 -0.002 0.000 1.019 115 S CA 0.805 58.993 58.200 -0.020 0.000 0.982 115 S CB -0.551 62.632 63.200 -0.028 0.000 0.789 115 S HN 0.742 nan 8.310 nan 0.000 0.490 116 K N 1.521 121.927 120.400 0.011 0.000 2.576 116 K HA 0.409 4.729 4.320 -0.000 0.000 0.209 116 K C 0.646 177.265 176.600 0.032 0.000 1.049 116 K CA 0.188 56.486 56.287 0.018 0.000 1.140 116 K CB 0.258 32.768 32.500 0.017 0.000 0.871 116 K HN 0.486 nan 8.250 nan 0.000 0.479 117 G N 0.216 109.041 108.800 0.042 0.000 2.710 117 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.668 117 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.668 117 G C -0.512 174.437 174.900 0.081 0.000 1.320 117 G CA -0.969 44.169 45.100 0.064 0.000 0.860 117 G HN -0.024 nan 8.290 nan 0.000 0.538 118 V N 1.274 121.245 119.914 0.096 0.000 2.400 118 V HA 0.404 4.524 4.120 -0.000 0.000 0.263 118 V C 0.995 177.127 176.094 0.064 0.000 1.026 118 V CA 0.600 62.954 62.300 0.091 0.000 1.077 118 V CB -0.713 31.148 31.823 0.063 0.000 1.054 118 V HN 0.646 nan 8.190 nan 0.000 0.477 119 L N 4.080 125.343 121.223 0.066 0.000 2.333 119 L HA 0.757 5.097 4.340 -0.000 0.000 0.263 119 L C 0.478 177.385 176.870 0.061 0.000 1.014 119 L CA -0.713 54.161 54.840 0.056 0.000 0.820 119 L CB 2.260 44.349 42.059 0.050 0.000 1.352 119 L HN 0.583 nan 8.230 nan 0.000 0.421 120 T N -3.818 110.771 114.554 0.059 0.000 2.849 120 T HA 0.154 4.504 4.350 -0.000 0.000 0.276 120 T C 0.830 175.567 174.700 0.061 0.000 0.971 120 T CA -0.171 61.971 62.100 0.069 0.000 0.949 120 T CB 1.182 70.096 68.868 0.076 0.000 1.093 120 T HN 0.783 nan 8.240 nan 0.000 0.545 121 D N 1.263 121.703 120.400 0.066 0.000 2.120 121 D HA -0.258 4.382 4.640 -0.000 0.000 0.191 121 D C 1.892 178.218 176.300 0.043 0.000 0.994 121 D CA 1.385 55.418 54.000 0.054 0.000 0.838 121 D CB -0.597 40.236 40.800 0.056 0.000 0.976 121 D HN 0.685 nan 8.370 nan 0.000 0.447 122 R N 1.018 121.543 120.500 0.041 0.000 2.140 122 R HA -0.175 4.165 4.340 -0.000 0.000 0.250 122 R C 2.568 178.886 176.300 0.029 0.000 1.150 122 R CA 1.749 57.867 56.100 0.031 0.000 0.966 122 R CB -0.371 29.946 30.300 0.028 0.000 0.869 122 R HN 0.499 nan 8.270 nan 0.000 0.445 123 E N 0.441 120.661 120.200 0.034 0.000 1.992 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 123 E C 2.162 178.781 176.600 0.031 0.000 1.007 123 E CA 1.143 57.562 56.400 0.032 0.000 0.857 123 E CB -0.255 29.468 29.700 0.038 0.000 0.796 123 E HN 0.357 nan 8.360 nan 0.000 0.486 124 A N 1.450 124.291 122.820 0.036 0.000 1.971 124 A HA -0.326 3.994 4.320 -0.000 0.000 0.222 124 A C 2.079 179.680 177.584 0.028 0.000 1.182 124 A CA 2.175 54.232 52.037 0.033 0.000 0.649 124 A CB -0.764 18.261 19.000 0.040 0.000 0.818 124 A HN 0.224 nan 8.150 nan 0.000 0.458 125 R N -0.109 120.408 120.500 0.028 0.000 2.115 125 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 125 R C 2.380 178.691 176.300 0.018 0.000 1.133 125 R CA 2.370 58.484 56.100 0.023 0.000 0.935 125 R CB -0.322 29.991 30.300 0.022 0.000 0.853 125 R HN 0.628 nan 8.270 nan 0.000 0.433 126 K N 0.126 120.537 120.400 0.018 0.000 2.007 126 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 126 K C 2.140 178.749 176.600 0.015 0.000 1.047 126 K CA 1.086 57.382 56.287 0.015 0.000 0.937 126 K CB -0.292 32.216 32.500 0.014 0.000 0.718 126 K HN 0.229 nan 8.250 nan 0.000 0.438 127 L N 1.498 122.732 121.223 0.017 0.000 2.137 127 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 127 L C 0.726 177.605 176.870 0.015 0.000 1.085 127 L CA 2.571 57.421 54.840 0.017 0.000 0.760 127 L CB -1.626 40.445 42.059 0.020 0.000 0.893 127 L HN 0.707 nan 8.230 nan 0.000 0.434 128 G N -0.295 108.515 108.800 0.016 0.000 2.452 128 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.275 128 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.275 128 G C -0.114 174.794 174.900 0.014 0.000 1.131 128 G CA 0.553 45.661 45.100 0.014 0.000 1.031 128 G HN 1.042 nan 8.290 nan 0.000 0.511 129 V N -2.469 117.456 119.914 0.017 0.000 3.202 129 V HA 1.083 5.203 4.120 -0.000 0.000 0.306 129 V C 0.381 176.489 176.094 0.022 0.000 1.283 129 V CA -0.160 62.149 62.300 0.016 0.000 1.065 129 V CB 1.860 33.692 31.823 0.015 0.000 1.079 129 V HN 1.783 nan 8.190 nan 0.000 0.448 130 G N -1.593 107.219 108.800 0.020 0.000 2.619 130 G HA2 0.906 4.866 3.960 -0.000 0.000 0.296 130 G HA3 0.906 4.866 3.960 -0.000 0.000 0.296 130 G C -0.322 174.594 174.900 0.027 0.000 1.334 130 G CA -0.113 45.006 45.100 0.031 0.000 0.934 130 G HN 1.690 nan 8.290 nan 0.000 0.476 131 G N -0.920 107.912 108.800 0.055 0.000 3.206 131 G HA2 0.470 4.430 3.960 -0.000 0.000 0.146 131 G HA3 0.470 4.430 3.960 -0.000 0.000 0.146 131 G C -1.117 173.882 174.900 0.164 0.000 1.214 131 G CA -0.198 44.932 45.100 0.049 0.000 1.297 131 G HN 0.677 nan 8.290 nan 0.000 0.659 132 E N 0.914 121.240 120.200 0.210 0.000 2.149 132 E HA 0.391 4.741 4.350 -0.000 0.000 0.255 132 E C -0.513 176.201 176.600 0.190 0.000 0.888 132 E CA -0.583 56.028 56.400 0.351 0.000 0.742 132 E CB 1.165 31.101 29.700 0.393 0.000 1.164 132 E HN 0.368 nan 8.360 nan 0.000 0.422 133 L N 6.997 128.303 121.223 0.139 0.000 2.774 133 L HA -0.061 4.279 4.340 -0.000 0.000 0.279 133 L C 0.794 177.713 176.870 0.080 0.000 1.137 133 L CA -0.274 54.620 54.840 0.091 0.000 1.021 133 L CB 0.171 42.266 42.059 0.061 0.000 1.366 133 L HN 0.802 nan 8.230 nan 0.000 0.471 134 I N 3.853 124.484 120.570 0.101 0.000 2.353 134 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 134 I C 1.046 177.197 176.117 0.056 0.000 1.119 134 I CA 0.962 62.324 61.300 0.102 0.000 1.417 134 I CB -0.995 37.096 38.000 0.151 0.000 1.078 134 I HN 0.824 nan 8.210 nan 0.000 0.421 135 C N -0.482 118.844 119.300 0.043 0.000 3.056 135 C HA 0.543 5.003 4.460 -0.000 0.000 0.336 135 C C -1.086 173.923 174.990 0.031 0.000 1.356 135 C CA -1.101 57.927 59.018 0.017 0.000 1.216 135 C CB 1.196 28.924 27.740 -0.020 0.000 1.391 135 C HN 0.509 nan 8.230 nan 0.000 0.445 136 E N 0.947 121.163 120.200 0.027 0.000 2.343 136 E HA 0.887 5.237 4.350 -0.000 0.000 0.270 136 E C -1.241 175.385 176.600 0.042 0.000 0.895 136 E CA -0.770 55.679 56.400 0.081 0.000 0.767 136 E CB 2.313 32.104 29.700 0.152 0.000 1.248 136 E HN 0.971 nan 8.360 nan 0.000 0.440 137 V N 0.880 120.847 119.914 0.088 0.000 3.181 137 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 137 V C -0.998 175.207 176.094 0.184 0.000 1.214 137 V CA -0.649 61.594 62.300 -0.096 0.000 1.053 137 V CB 1.720 33.255 31.823 -0.480 0.000 1.069 137 V HN 1.011 nan 8.190 nan 0.000 0.441 138 W N 0.000 121.142 121.300 -0.263 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.417 57.345 0.121 0.000 1.226 138 W CB 0.000 29.537 29.460 0.128 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535