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 3jpu_1_E DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK MASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT MPLHGARGEL GALSLSVEAE NRAEANRFME SVLPTLWMLK DATA SEQUENCE DYALQSGAGL A 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 174.760 174.900 -0.234 0.000 0.946 6 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 7 F N 1.493 121.328 119.950 -0.191 0.000 2.163 7 F HA 0.078 4.606 4.527 0.001 0.000 0.297 7 F C 2.598 178.286 175.800 -0.185 0.000 1.094 7 F CA 0.609 58.415 58.000 -0.323 0.000 1.290 7 F CB -0.098 38.480 39.000 -0.703 0.000 1.017 7 F HN 0.420 nan 8.300 nan 0.000 0.483 8 L N 0.356 121.623 121.223 0.073 0.000 1.990 8 L HA -0.254 4.086 4.340 0.001 0.000 0.213 8 L C 2.273 179.182 176.870 0.065 0.000 1.072 8 L CA 1.792 56.681 54.840 0.081 0.000 0.755 8 L CB -1.070 41.027 42.059 0.064 0.000 0.889 8 L HN 0.025 nan 8.230 nan 0.000 0.432 9 E N -0.793 119.419 120.200 0.019 0.000 2.070 9 E HA -0.256 4.095 4.350 0.001 0.000 0.197 9 E C 2.107 178.717 176.600 0.016 0.000 1.004 9 E CA 1.131 57.534 56.400 0.004 0.000 0.805 9 E CB -0.447 29.230 29.700 -0.039 0.000 0.744 9 E HN 0.218 nan 8.360 nan 0.000 0.451 10 L N 0.670 121.877 121.223 -0.025 0.000 2.131 10 L HA -0.168 4.172 4.340 0.001 0.000 0.210 10 L C 2.000 179.005 176.870 0.225 0.000 1.092 10 L CA 1.785 56.630 54.840 0.007 0.000 0.759 10 L CB -0.248 41.737 42.059 -0.123 0.000 0.903 10 L HN 0.083 nan 8.230 nan 0.000 0.435 11 E N -0.120 120.199 120.200 0.199 0.000 2.033 11 E HA -0.157 4.193 4.350 0.001 0.000 0.189 11 E C 1.936 178.631 176.600 0.159 0.000 0.979 11 E CA 1.007 57.542 56.400 0.225 0.000 0.802 11 E CB -0.019 29.827 29.700 0.243 0.000 0.763 11 E HN 0.555 nan 8.360 nan 0.000 0.449 12 R N 0.553 121.126 120.500 0.122 0.000 2.391 12 R HA 0.187 4.527 4.340 0.001 0.000 0.249 12 R C 0.068 176.417 176.300 0.082 0.000 0.957 12 R CA 0.235 56.388 56.100 0.087 0.000 1.093 12 R CB 0.028 30.369 30.300 0.070 0.000 1.156 12 R HN -0.021 nan 8.270 nan 0.000 0.526 13 S N -0.152 115.617 115.700 0.115 0.000 2.548 13 S HA 0.069 4.540 4.470 0.001 0.000 0.277 13 S C 1.105 175.762 174.600 0.096 0.000 1.315 13 S CA -0.273 57.995 58.200 0.113 0.000 1.050 13 S CB 1.847 65.145 63.200 0.163 0.000 0.918 13 S HN 0.332 nan 8.310 nan 0.000 0.497 14 S N 4.127 119.870 115.700 0.070 0.000 2.462 14 S HA 0.100 4.570 4.470 0.001 0.000 0.219 14 S C 1.035 175.661 174.600 0.043 0.000 1.048 14 S CA 1.242 59.470 58.200 0.048 0.000 1.119 14 S CB -1.323 61.902 63.200 0.041 0.000 1.100 14 S HN 1.200 nan 8.310 nan 0.000 0.411 15 G N -0.974 107.864 108.800 0.064 0.000 2.820 15 G HA2 0.499 4.459 3.960 0.001 0.000 0.291 15 G HA3 0.499 4.459 3.960 0.001 0.000 0.291 15 G C 0.215 175.191 174.900 0.127 0.000 1.323 15 G CA -0.469 44.668 45.100 0.062 0.000 1.055 15 G HN 0.454 nan 8.290 nan 0.000 0.520 16 K N -0.961 119.521 120.400 0.137 0.000 2.001 16 K HA -0.149 4.171 4.320 0.001 0.000 0.214 16 K C 2.422 179.206 176.600 0.307 0.000 1.050 16 K CA 1.469 57.916 56.287 0.266 0.000 0.934 16 K CB -0.370 32.315 32.500 0.308 0.000 0.718 16 K HN 0.243 nan 8.250 nan 0.000 0.443 17 L N 1.590 122.927 121.223 0.190 0.000 2.083 17 L HA -0.196 4.145 4.340 0.001 0.000 0.209 17 L C 2.415 179.356 176.870 0.119 0.000 1.083 17 L CA 1.638 56.561 54.840 0.138 0.000 0.752 17 L CB -0.258 41.852 42.059 0.086 0.000 0.899 17 L HN 0.216 nan 8.230 nan 0.000 0.433 18 E N -1.180 119.093 120.200 0.122 0.000 2.023 18 E HA -0.334 4.017 4.350 0.001 0.000 0.196 18 E C 1.998 178.665 176.600 0.112 0.000 1.003 18 E CA 2.004 58.460 56.400 0.094 0.000 0.809 18 E CB -0.552 29.203 29.700 0.092 0.000 0.755 18 E HN 0.570 nan 8.360 nan 0.000 0.449 19 W N 1.520 122.816 121.300 -0.007 0.000 2.317 19 W HA -0.287 4.373 4.660 0.000 0.000 0.318 19 W C 2.627 179.111 176.519 -0.059 0.000 1.227 19 W CA 3.035 60.362 57.345 -0.030 0.000 1.269 19 W CB -0.659 28.795 29.460 -0.010 0.000 1.155 19 W HN 0.224 nan 8.180 nan 0.000 0.484 20 S N 0.261 116.015 115.700 0.090 0.000 2.402 20 S HA -0.096 4.374 4.470 0.001 0.000 0.229 20 S C 1.949 176.402 174.600 -0.245 0.000 1.021 20 S CA 1.247 59.321 58.200 -0.211 0.000 0.974 20 S CB -1.122 62.139 63.200 0.103 0.000 0.800 20 S HN 0.382 nan 8.310 nan 0.000 0.484 21 A N 1.987 124.732 122.820 -0.125 0.000 1.898 21 A HA 0.141 4.461 4.320 0.001 0.000 0.216 21 A C 2.175 179.658 177.584 -0.168 0.000 1.181 21 A CA 1.294 53.266 52.037 -0.109 0.000 0.620 21 A CB -0.761 18.210 19.000 -0.048 0.000 0.819 21 A HN 0.560 nan 8.150 nan 0.000 0.442 22 I N -0.817 119.621 120.570 -0.219 0.000 2.179 22 I HA -0.217 3.954 4.170 0.001 0.000 0.242 22 I C 2.383 178.277 176.117 -0.371 0.000 1.088 22 I CA 1.002 62.144 61.300 -0.262 0.000 1.357 22 I CB -0.380 37.469 38.000 -0.251 0.000 1.051 22 I HN 0.360 nan 8.210 nan 0.000 0.409 23 L N 0.961 121.835 121.223 -0.583 0.000 1.978 23 L HA -0.328 4.012 4.340 0.001 0.000 0.218 23 L C 2.604 179.266 176.870 -0.347 0.000 1.075 23 L CA 2.250 56.722 54.840 -0.613 0.000 0.767 23 L CB -1.023 40.449 42.059 -0.980 0.000 0.890 23 L HN 0.375 nan 8.230 nan 0.000 0.434 24 Q N -1.015 118.623 119.800 -0.269 0.000 2.167 24 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 24 Q C 2.195 178.138 176.000 -0.095 0.000 0.970 24 Q CA 1.753 57.472 55.803 -0.139 0.000 0.855 24 Q CB -0.099 28.580 28.738 -0.099 0.000 0.911 24 Q HN 0.466 nan 8.270 nan 0.000 0.438 25 K N 0.662 120.990 120.400 -0.120 0.000 2.026 25 K HA -0.115 4.205 4.320 0.001 0.000 0.208 25 K C 1.874 178.424 176.600 -0.083 0.000 1.048 25 K CA 1.956 58.191 56.287 -0.087 0.000 0.929 25 K CB -0.239 32.205 32.500 -0.092 0.000 0.713 25 K HN 0.289 nan 8.250 nan 0.000 0.439 26 M N -0.126 119.391 119.600 -0.139 0.000 2.099 26 M HA -0.071 4.410 4.480 0.001 0.000 0.262 26 M C 2.302 178.583 176.300 -0.032 0.000 1.067 26 M CA 1.770 56.990 55.300 -0.134 0.000 1.124 26 M CB -0.450 31.985 32.600 -0.274 0.000 1.353 26 M HN 0.290 nan 8.290 nan 0.000 0.410 27 A N -0.139 122.668 122.820 -0.021 0.000 1.940 27 A HA -0.154 4.167 4.320 0.001 0.000 0.219 27 A C 2.287 180.002 177.584 0.219 0.000 1.176 27 A CA 2.195 54.305 52.037 0.122 0.000 0.631 27 A CB -0.796 18.218 19.000 0.024 0.000 0.814 27 A HN 0.465 nan 8.150 nan 0.000 0.446 28 S N 0.228 115.989 115.700 0.102 0.000 2.356 28 S HA -0.146 4.325 4.470 0.001 0.000 0.223 28 S C 1.587 176.228 174.600 0.069 0.000 1.032 28 S CA 1.389 59.639 58.200 0.084 0.000 1.005 28 S CB -0.469 62.750 63.200 0.031 0.000 0.867 28 S HN 0.608 nan 8.310 nan 0.000 0.449 29 D N 1.075 121.502 120.400 0.045 0.000 2.221 29 D HA -0.046 4.594 4.640 0.001 0.000 0.204 29 D C 1.636 177.980 176.300 0.074 0.000 0.982 29 D CA 0.436 54.458 54.000 0.038 0.000 0.857 29 D CB -0.276 40.531 40.800 0.011 0.000 0.934 29 D HN 0.147 nan 8.370 nan 0.000 0.475 30 L N -0.647 120.654 121.223 0.130 0.000 2.217 30 L HA 0.136 4.477 4.340 0.001 0.000 0.211 30 L C 1.714 178.702 176.870 0.196 0.000 1.107 30 L CA 1.564 56.512 54.840 0.180 0.000 0.783 30 L CB -0.408 41.844 42.059 0.321 0.000 0.919 30 L HN 0.260 nan 8.230 nan 0.000 0.442 31 G N -3.073 105.798 108.800 0.117 0.000 2.183 31 G HA2 -0.209 3.751 3.960 0.001 0.000 0.168 31 G HA3 -0.209 3.751 3.960 0.001 0.000 0.168 31 G C 0.140 174.837 174.900 -0.338 0.000 1.008 31 G CA -0.368 44.676 45.100 -0.095 0.000 0.677 31 G HN 0.117 nan 8.290 nan 0.000 0.498 32 F N 1.023 121.014 119.950 0.069 0.000 2.371 32 F HA 0.700 5.228 4.527 0.000 0.000 0.329 32 F C 1.564 177.355 175.800 -0.016 0.000 1.107 32 F CA 0.419 58.432 58.000 0.023 0.000 1.137 32 F CB 1.865 40.919 39.000 0.090 0.000 1.214 32 F HN 0.034 nan 8.300 nan 0.000 0.536 33 S N 0.891 116.706 115.700 0.193 0.000 2.357 33 S HA 0.173 4.643 4.470 0.001 0.000 0.209 33 S C 0.489 175.166 174.600 0.129 0.000 1.023 33 S CA 0.487 58.744 58.200 0.096 0.000 0.933 33 S CB 0.086 63.311 63.200 0.042 0.000 0.897 33 S HN 0.355 nan 8.310 nan 0.000 0.529 34 K N 0.994 121.495 120.400 0.169 0.000 2.208 34 K HA 0.559 4.879 4.320 0.001 0.000 0.247 34 K C -0.767 176.010 176.600 0.296 0.000 0.953 34 K CA -0.548 55.871 56.287 0.221 0.000 0.837 34 K CB 1.748 34.367 32.500 0.198 0.000 1.131 34 K HN 0.545 nan 8.250 nan 0.000 0.431 35 I N 0.979 121.733 120.570 0.306 0.000 2.722 35 I HA 0.456 4.626 4.170 0.001 0.000 0.295 35 I C -1.879 174.206 176.117 -0.054 0.000 1.161 35 I CA -1.112 60.281 61.300 0.155 0.000 1.032 35 I CB 1.903 39.923 38.000 0.035 0.000 1.244 35 I HN 0.562 nan 8.210 nan 0.000 0.421 36 L N 7.352 128.432 121.223 -0.239 0.000 2.409 36 L HA 0.568 4.908 4.340 0.001 0.000 0.272 36 L C -1.975 174.831 176.870 -0.107 0.000 0.980 36 L CA -0.520 54.056 54.840 -0.440 0.000 0.826 36 L CB 1.714 43.153 42.059 -1.034 0.000 1.268 36 L HN 0.665 nan 8.230 nan 0.000 0.407 37 F N 4.685 124.538 119.950 -0.162 0.000 2.375 37 F HA 0.775 5.302 4.527 0.000 0.000 0.361 37 F C 0.212 175.995 175.800 -0.030 0.000 1.117 37 F CA -0.461 57.521 58.000 -0.029 0.000 1.037 37 F CB 1.234 40.298 39.000 0.106 0.000 1.192 37 F HN 0.444 nan 8.300 nan 0.000 0.452 38 G N 6.174 114.658 108.800 -0.527 0.000 2.416 38 G HA2 0.644 4.604 3.960 0.001 0.000 0.329 38 G HA3 0.644 4.604 3.960 0.001 0.000 0.329 38 G C -2.356 172.282 174.900 -0.436 0.000 1.173 38 G CA -0.686 44.200 45.100 -0.357 0.000 0.929 38 G HN 0.653 nan 8.290 nan 0.000 0.475 39 L N 1.331 122.449 121.223 -0.174 0.000 2.526 39 L HA 0.663 5.003 4.340 0.001 0.000 0.263 39 L C -1.361 175.512 176.870 0.005 0.000 0.943 39 L CA -0.553 54.234 54.840 -0.088 0.000 0.859 39 L CB 2.009 44.074 42.059 0.010 0.000 1.313 39 L HN 0.482 nan 8.230 nan 0.000 0.406 40 L N 6.400 127.596 121.223 -0.046 0.000 2.386 40 L HA 0.686 5.027 4.340 0.001 0.000 0.271 40 L C -2.112 174.720 176.870 -0.062 0.000 0.993 40 L CA -1.675 53.126 54.840 -0.065 0.000 0.819 40 L CB 2.444 44.421 42.059 -0.138 0.000 1.294 40 L HN 0.482 nan 8.230 nan 0.000 0.414 41 P HA -0.055 nan 4.420 nan 0.000 0.272 41 P C -0.914 176.356 177.300 -0.051 0.000 1.248 41 P CA -0.513 62.555 63.100 -0.053 0.000 0.799 41 P CB 0.465 32.134 31.700 -0.052 0.000 0.997 42 K N 0.978 121.355 120.400 -0.038 0.000 2.491 42 K HA -0.079 4.241 4.320 0.001 0.000 0.279 42 K C -0.225 176.353 176.600 -0.037 0.000 1.026 42 K CA 0.842 57.112 56.287 -0.029 0.000 1.070 42 K CB -1.313 31.175 32.500 -0.021 0.000 0.887 42 K HN 0.393 nan 8.250 nan 0.000 0.481 43 D N 1.618 121.997 120.400 -0.035 0.000 2.699 43 D HA -0.176 4.464 4.640 0.001 0.000 0.239 43 D C -1.252 175.007 176.300 -0.067 0.000 1.136 43 D CA 1.135 55.109 54.000 -0.042 0.000 0.668 43 D CB -1.259 39.522 40.800 -0.031 0.000 1.060 43 D HN 0.371 nan 8.370 nan 0.000 0.429 44 S N -0.491 115.150 115.700 -0.099 0.000 2.561 44 S HA 0.421 4.891 4.470 0.001 0.000 0.303 44 S C 0.471 174.915 174.600 -0.261 0.000 1.110 44 S CA -0.508 57.604 58.200 -0.146 0.000 1.034 44 S CB 1.424 64.546 63.200 -0.130 0.000 1.010 44 S HN 0.141 nan 8.310 nan 0.000 0.482 45 Q N 1.699 121.316 119.800 -0.306 0.000 2.149 45 Q HA 0.106 4.446 4.340 0.001 0.000 0.221 45 Q C -0.821 174.825 176.000 -0.590 0.000 0.807 45 Q CA -0.167 55.295 55.803 -0.568 0.000 1.000 45 Q CB 0.557 29.142 28.738 -0.255 0.000 1.157 45 Q HN 0.673 nan 8.270 nan 0.000 0.487 46 D N 0.071 120.275 120.400 -0.326 0.000 2.489 46 D HA -0.059 4.581 4.640 0.001 0.000 0.237 46 D C 0.221 176.426 176.300 -0.158 0.000 1.212 46 D CA 0.083 53.983 54.000 -0.166 0.000 1.058 46 D CB -0.115 40.630 40.800 -0.091 0.000 1.098 46 D HN 0.088 nan 8.370 nan 0.000 0.509 47 Y N 1.430 121.736 120.300 0.011 0.000 2.509 47 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 47 Y C 2.045 177.951 175.900 0.011 0.000 1.133 47 Y CA 0.595 58.705 58.100 0.017 0.000 1.283 47 Y CB 0.037 38.530 38.460 0.055 0.000 1.001 47 Y HN 0.420 nan 8.280 nan 0.000 0.555 48 E N -0.000 120.279 120.200 0.132 0.000 2.028 48 E HA -0.144 4.206 4.350 0.001 0.000 0.190 48 E C 1.164 177.787 176.600 0.038 0.000 0.984 48 E CA 1.030 57.474 56.400 0.074 0.000 0.800 48 E CB -0.158 29.573 29.700 0.052 0.000 0.758 48 E HN 0.389 nan 8.360 nan 0.000 0.448 49 N N 0.772 119.485 118.700 0.023 0.000 2.434 49 N HA 0.083 4.824 4.740 0.001 0.000 0.196 49 N C -0.323 175.203 175.510 0.028 0.000 1.183 49 N CA 0.126 53.187 53.050 0.019 0.000 0.849 49 N CB 0.115 38.607 38.487 0.008 0.000 0.992 49 N HN 0.060 nan 8.380 nan 0.000 0.460 50 A N 0.767 123.602 122.820 0.025 0.000 2.531 50 A HA 0.008 4.329 4.320 0.001 0.000 0.236 50 A C -0.021 177.609 177.584 0.077 0.000 1.062 50 A CA -0.253 51.806 52.037 0.038 0.000 0.760 50 A CB -0.307 18.714 19.000 0.034 0.000 0.995 50 A HN 0.308 nan 8.150 nan 0.000 0.501 51 F N 3.420 123.357 119.950 -0.022 0.000 2.487 51 F HA 0.498 5.025 4.527 0.001 0.000 0.364 51 F C -0.272 175.561 175.800 0.054 0.000 1.126 51 F CA -0.199 57.810 58.000 0.014 0.000 1.135 51 F CB -0.146 38.858 39.000 0.006 0.000 1.127 51 F HN 0.349 nan 8.300 nan 0.000 0.559 52 I N 7.734 128.035 120.570 -0.449 0.000 2.533 52 I HA 0.483 4.653 4.170 0.001 0.000 0.290 52 I C -0.850 175.081 176.117 -0.310 0.000 1.056 52 I CA -1.044 60.077 61.300 -0.298 0.000 1.057 52 I CB 1.897 39.796 38.000 -0.168 0.000 1.240 52 I HN 0.468 nan 8.210 nan 0.000 0.423 53 V N 2.145 121.968 119.914 -0.152 0.000 3.167 53 V HA 1.120 5.240 4.120 0.001 0.000 0.310 53 V C -0.020 176.044 176.094 -0.050 0.000 1.207 53 V CA -0.170 62.086 62.300 -0.074 0.000 1.059 53 V CB 1.356 33.187 31.823 0.013 0.000 1.079 53 V HN 1.086 nan 8.190 nan 0.000 0.446 54 G N 1.634 110.413 108.800 -0.035 0.000 2.298 54 G HA2 0.159 4.119 3.960 0.001 0.000 0.309 54 G HA3 0.159 4.119 3.960 0.001 0.000 0.309 54 G C -0.914 174.006 174.900 0.034 0.000 1.279 54 G CA -0.076 45.009 45.100 -0.025 0.000 1.042 54 G HN 2.162 nan 8.290 nan 0.000 0.480 55 N N -1.249 117.519 118.700 0.113 0.000 2.571 55 N HA 0.356 5.096 4.740 0.001 0.000 0.298 55 N C -0.676 175.014 175.510 0.300 0.000 1.671 55 N CA -0.661 52.485 53.050 0.160 0.000 0.900 55 N CB 0.215 38.765 38.487 0.105 0.000 1.365 55 N HN 0.433 nan 8.380 nan 0.000 0.493 56 Y N 1.356 121.706 120.300 0.083 0.000 2.610 56 Y HA 0.237 4.787 4.550 0.000 0.000 0.332 56 Y C -1.615 174.363 175.900 0.130 0.000 1.201 56 Y CA -1.942 56.239 58.100 0.135 0.000 1.465 56 Y CB 0.031 38.596 38.460 0.176 0.000 1.283 56 Y HN 0.176 nan 8.280 nan 0.000 0.563 57 P HA 0.017 nan 4.420 nan 0.000 0.265 57 P C 0.132 177.557 177.300 0.209 0.000 1.187 57 P CA 0.476 63.677 63.100 0.168 0.000 0.766 57 P CB 0.797 32.562 31.700 0.108 0.000 0.820 58 A N 3.941 126.846 122.820 0.142 0.000 1.892 58 A HA -0.232 4.088 4.320 0.001 0.000 0.218 58 A C 2.135 179.802 177.584 0.138 0.000 1.188 58 A CA 2.347 54.456 52.037 0.120 0.000 0.631 58 A CB -1.682 17.366 19.000 0.080 0.000 0.822 58 A HN 0.567 nan 8.150 nan 0.000 0.447 59 A N -1.962 120.944 122.820 0.145 0.000 2.070 59 A HA -0.162 4.159 4.320 0.001 0.000 0.220 59 A C 2.031 179.776 177.584 0.268 0.000 1.159 59 A CA 1.340 53.474 52.037 0.161 0.000 0.656 59 A CB -0.694 18.377 19.000 0.118 0.000 0.800 59 A HN 0.908 nan 8.150 nan 0.000 0.453 60 W N 0.148 121.505 121.300 0.096 0.000 2.525 60 W HA -0.032 4.628 4.660 0.000 0.000 0.288 60 W C 1.960 178.622 176.519 0.239 0.000 1.200 60 W CA 0.649 58.086 57.345 0.155 0.000 1.349 60 W CB -0.177 29.312 29.460 0.047 0.000 1.102 60 W HN 0.209 nan 8.180 nan 0.000 0.558 61 R N 1.042 121.601 120.500 0.097 0.000 2.103 61 R HA -0.241 4.100 4.340 0.001 0.000 0.242 61 R C 1.909 178.203 176.300 -0.010 0.000 1.142 61 R CA 2.216 58.307 56.100 -0.015 0.000 0.960 61 R CB -0.905 29.428 30.300 0.055 0.000 0.858 61 R HN 0.307 nan 8.270 nan 0.000 0.439 62 E N 0.012 120.243 120.200 0.051 0.000 2.047 62 E HA -0.194 4.157 4.350 0.001 0.000 0.191 62 E C 2.018 178.645 176.600 0.046 0.000 0.987 62 E CA 1.350 57.781 56.400 0.052 0.000 0.799 62 E CB -0.347 29.398 29.700 0.076 0.000 0.752 62 E HN 0.422 nan 8.360 nan 0.000 0.449 63 H N -1.153 117.903 119.070 -0.022 0.000 2.321 63 H HA -0.173 4.383 4.556 0.001 0.000 0.300 63 H C 1.928 177.155 175.328 -0.168 0.000 1.087 63 H CA 1.824 57.843 56.048 -0.048 0.000 1.319 63 H CB -0.309 29.513 29.762 0.099 0.000 1.379 63 H HN 0.373 nan 8.280 nan 0.000 0.501 64 Y N 1.545 121.576 120.300 -0.448 0.000 2.081 64 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 64 Y C 1.423 177.150 175.900 -0.288 0.000 1.163 64 Y CA 1.908 59.766 58.100 -0.403 0.000 1.135 64 Y CB -0.038 38.105 38.460 -0.528 0.000 0.970 64 Y HN 0.163 nan 8.280 nan 0.000 0.498 65 D N -0.328 120.107 120.400 0.057 0.000 2.676 65 D HA 0.062 4.703 4.640 0.001 0.000 0.239 65 D C 1.274 177.531 176.300 -0.072 0.000 1.213 65 D CA 0.349 54.369 54.000 0.032 0.000 0.835 65 D CB 0.050 40.897 40.800 0.078 0.000 1.009 65 D HN 0.428 nan 8.370 nan 0.000 0.479 66 R N -0.545 119.845 120.500 -0.183 0.000 2.650 66 R HA 0.166 4.506 4.340 0.001 0.000 0.212 66 R C 1.370 177.480 176.300 -0.316 0.000 0.904 66 R CA 0.166 56.148 56.100 -0.196 0.000 1.021 66 R CB 0.269 30.476 30.300 -0.156 0.000 1.519 66 R HN 0.003 nan 8.270 nan 0.000 0.639 67 A N 0.573 123.068 122.820 -0.543 0.000 2.206 67 A HA 0.209 4.529 4.320 0.001 0.000 0.211 67 A C 1.231 178.446 177.584 -0.615 0.000 1.158 67 A CA 0.929 52.514 52.037 -0.753 0.000 0.761 67 A CB -0.383 17.737 19.000 -1.467 0.000 0.801 67 A HN 0.547 nan 8.150 nan 0.000 0.473 68 G N -1.757 106.780 108.800 -0.438 0.000 2.283 68 G HA2 -0.345 3.615 3.960 0.001 0.000 0.280 68 G HA3 -0.345 3.615 3.960 0.001 0.000 0.280 68 G C 0.456 175.125 174.900 -0.385 0.000 1.029 68 G CA 0.603 45.521 45.100 -0.304 0.000 0.840 68 G HN 0.428 nan 8.290 nan 0.000 0.505 69 Y N -0.349 119.541 120.300 -0.682 0.000 2.446 69 Y HA -0.035 4.515 4.550 0.000 0.000 0.287 69 Y C 2.915 178.282 175.900 -0.888 0.000 1.159 69 Y CA 1.326 58.897 58.100 -0.881 0.000 1.297 69 Y CB -0.545 37.199 38.460 -1.193 0.000 0.974 69 Y HN 0.545 nan 8.280 nan 0.000 0.557 70 A N -0.114 122.369 122.820 -0.562 0.000 2.019 70 A HA -0.174 4.146 4.320 0.001 0.000 0.219 70 A C 2.339 179.743 177.584 -0.299 0.000 1.164 70 A CA 1.103 52.923 52.037 -0.363 0.000 0.644 70 A CB -0.317 18.471 19.000 -0.353 0.000 0.805 70 A HN 0.258 nan 8.150 nan 0.000 0.449 71 R N -0.753 119.617 120.500 -0.217 0.000 2.189 71 R HA -0.004 4.337 4.340 0.001 0.000 0.218 71 R C 1.551 177.759 176.300 -0.155 0.000 1.074 71 R CA 1.337 57.353 56.100 -0.139 0.000 0.991 71 R CB -0.327 29.912 30.300 -0.103 0.000 0.883 71 R HN 0.498 nan 8.270 nan 0.000 0.457 72 V N -0.106 119.665 119.914 -0.238 0.000 2.854 72 V HA -0.016 4.104 4.120 0.001 0.000 0.236 72 V C 0.530 176.344 176.094 -0.467 0.000 1.157 72 V CA -0.178 61.962 62.300 -0.266 0.000 1.187 72 V CB -0.213 31.511 31.823 -0.167 0.000 0.949 72 V HN 0.098 nan 8.190 nan 0.000 0.488 73 D N 1.938 121.844 120.400 -0.823 0.000 2.819 73 D HA -0.069 4.571 4.640 0.001 0.000 0.236 73 D C -1.702 174.414 176.300 -0.308 0.000 1.181 73 D CA -0.676 52.806 54.000 -0.864 0.000 0.855 73 D CB 1.432 41.944 40.800 -0.480 0.000 1.146 73 D HN 0.144 nan 8.370 nan 0.000 0.540 74 P HA -0.130 nan 4.420 nan 0.000 0.220 74 P C 1.333 178.632 177.300 -0.001 0.000 1.148 74 P CA 1.595 64.658 63.100 -0.061 0.000 0.803 74 P CB 0.095 31.744 31.700 -0.084 0.000 0.782 75 T N -3.868 110.697 114.554 0.019 0.000 2.857 75 T HA -0.067 4.283 4.350 0.001 0.000 0.266 75 T C 1.832 176.597 174.700 0.109 0.000 1.048 75 T CA 0.863 63.015 62.100 0.087 0.000 1.139 75 T CB -1.397 67.545 68.868 0.122 0.000 0.874 75 T HN -0.144 nan 8.240 nan 0.000 0.455 76 V N 2.975 122.904 119.914 0.024 0.000 2.287 76 V HA -0.203 3.917 4.120 0.001 0.000 0.248 76 V C 3.255 179.366 176.094 0.029 0.000 1.053 76 V CA 2.343 64.624 62.300 -0.032 0.000 1.027 76 V CB -1.074 30.616 31.823 -0.221 0.000 0.646 76 V HN 0.809 nan 8.190 nan 0.000 0.447 77 S N -0.849 114.865 115.700 0.024 0.000 2.383 77 S HA -0.274 4.197 4.470 0.001 0.000 0.227 77 S C 2.033 176.689 174.600 0.093 0.000 1.026 77 S CA 1.518 59.748 58.200 0.050 0.000 0.981 77 S CB -0.783 62.431 63.200 0.023 0.000 0.818 77 S HN 0.762 nan 8.310 nan 0.000 0.472 78 H N 1.016 120.103 119.070 0.028 0.000 2.353 78 H HA -0.081 4.475 4.556 0.001 0.000 0.300 78 H C 2.028 177.403 175.328 0.080 0.000 1.090 78 H CA 1.876 57.953 56.048 0.048 0.000 1.327 78 H CB -0.645 29.143 29.762 0.044 0.000 1.383 78 H HN 0.499 nan 8.280 nan 0.000 0.508 79 C N 0.608 120.000 119.300 0.153 0.000 2.413 79 C HA -0.138 4.322 4.460 0.001 0.000 0.276 79 C C 2.937 178.031 174.990 0.173 0.000 1.236 79 C CA 1.606 60.702 59.018 0.131 0.000 1.735 79 C CB -1.225 26.571 27.740 0.093 0.000 2.031 79 C HN 0.650 nan 8.230 nan 0.000 0.474 80 T N 0.683 115.320 114.554 0.138 0.000 2.778 80 T HA -0.247 4.103 4.350 0.001 0.000 0.269 80 T C 1.653 176.390 174.700 0.063 0.000 1.050 80 T CA 1.696 63.882 62.100 0.143 0.000 1.137 80 T CB -0.312 68.618 68.868 0.104 0.000 0.860 80 T HN 0.715 nan 8.240 nan 0.000 0.468 81 Q N -0.247 119.541 119.800 -0.020 0.000 2.297 81 Q HA 0.261 4.601 4.340 0.001 0.000 0.203 81 Q C 1.242 177.152 176.000 -0.149 0.000 0.931 81 Q CA 0.301 56.051 55.803 -0.088 0.000 0.885 81 Q CB 0.402 29.080 28.738 -0.100 0.000 0.991 81 Q HN 0.266 nan 8.270 nan 0.000 0.498 82 S N -0.748 114.839 115.700 -0.189 0.000 2.671 82 S HA 0.370 4.840 4.470 0.001 0.000 0.299 82 S C 0.240 174.819 174.600 -0.035 0.000 1.116 82 S CA -0.660 57.433 58.200 -0.178 0.000 0.912 82 S CB 1.884 64.871 63.200 -0.355 0.000 1.130 82 S HN 0.092 nan 8.310 nan 0.000 0.501 83 V N 0.819 120.746 119.914 0.022 0.000 3.578 83 V HA 0.528 4.648 4.120 0.001 0.000 0.290 83 V C 0.169 176.361 176.094 0.165 0.000 1.376 83 V CA 0.034 62.425 62.300 0.152 0.000 1.083 83 V CB -0.651 31.261 31.823 0.147 0.000 0.911 83 V HN 0.555 nan 8.190 nan 0.000 0.433 84 L N 2.444 123.768 121.223 0.168 0.000 2.421 84 L HA 0.488 4.829 4.340 0.001 0.000 0.263 84 L C -2.017 174.952 176.870 0.164 0.000 1.122 84 L CA -1.864 53.116 54.840 0.233 0.000 0.804 84 L CB 1.136 43.374 42.059 0.298 0.000 1.150 84 L HN 0.074 nan 8.230 nan 0.000 0.457 85 P HA 0.167 nan 4.420 nan 0.000 0.274 85 P C -0.950 176.277 177.300 -0.122 0.000 1.237 85 P CA -0.156 62.818 63.100 -0.209 0.000 0.793 85 P CB 1.596 32.973 31.700 -0.538 0.000 0.977 86 I N 1.584 121.984 120.570 -0.284 0.000 2.433 86 I HA 0.401 4.571 4.170 0.001 0.000 0.292 86 I C -0.919 175.043 176.117 -0.258 0.000 1.001 86 I CA -1.284 59.818 61.300 -0.329 0.000 1.119 86 I CB 0.780 38.344 38.000 -0.725 0.000 1.289 86 I HN 0.080 nan 8.210 nan 0.000 0.438 87 F N 6.118 126.089 119.950 0.035 0.000 2.394 87 F HA 0.285 4.812 4.527 0.001 0.000 0.340 87 F C -0.469 175.493 175.800 0.270 0.000 1.105 87 F CA -0.313 57.742 58.000 0.092 0.000 1.124 87 F CB 0.767 39.804 39.000 0.062 0.000 1.145 87 F HN 0.402 nan 8.300 nan 0.000 0.505 88 W N 4.701 126.152 121.300 0.251 0.000 2.429 88 W HA 0.181 4.841 4.660 0.000 0.000 0.431 88 W C 0.203 176.922 176.519 0.332 0.000 1.038 88 W CA -0.910 56.594 57.345 0.266 0.000 1.635 88 W CB -1.078 28.567 29.460 0.308 0.000 1.721 88 W HN 0.406 nan 8.180 nan 0.000 0.366 89 E N 2.234 122.689 120.200 0.425 0.000 2.288 89 E HA 0.360 4.710 4.350 0.001 0.000 0.268 89 E C -2.371 174.400 176.600 0.285 0.000 0.885 89 E CA -2.252 54.357 56.400 0.348 0.000 0.767 89 E CB 2.268 32.103 29.700 0.224 0.000 1.220 89 E HN -0.156 nan 8.360 nan 0.000 0.427 90 P HA -0.204 nan 4.420 nan 0.000 0.221 90 P C 1.441 178.815 177.300 0.123 0.000 1.141 90 P CA 1.509 64.710 63.100 0.169 0.000 0.794 90 P CB 0.193 31.872 31.700 -0.034 0.000 0.764 91 S N 0.067 115.817 115.700 0.082 0.000 2.359 91 S HA -0.162 4.308 4.470 0.001 0.000 0.224 91 S C 1.764 176.364 174.600 0.001 0.000 1.035 91 S CA 1.287 59.515 58.200 0.046 0.000 1.018 91 S CB -1.035 62.193 63.200 0.045 0.000 0.876 91 S HN 0.238 nan 8.310 nan 0.000 0.448 92 I N -1.533 118.970 120.570 -0.113 0.000 3.083 92 I HA 0.023 4.193 4.170 0.001 0.000 0.273 92 I C -0.526 175.427 176.117 -0.274 0.000 1.297 92 I CA 0.711 61.869 61.300 -0.237 0.000 1.452 92 I CB -0.534 37.245 38.000 -0.369 0.000 1.078 92 I HN 0.185 nan 8.210 nan 0.000 0.484 93 Y N 2.508 122.853 120.300 0.075 0.000 2.931 93 Y HA 0.386 4.936 4.550 0.001 0.000 0.330 93 Y C 1.232 177.153 175.900 0.035 0.000 1.115 93 Y CA -0.655 57.487 58.100 0.070 0.000 1.283 93 Y CB 0.411 38.929 38.460 0.095 0.000 1.215 93 Y HN 0.123 nan 8.280 nan 0.000 0.534 94 Q N 0.596 120.432 119.800 0.061 0.000 2.200 94 Q HA 0.033 4.374 4.340 0.001 0.000 0.197 94 Q C 0.764 176.695 176.000 -0.116 0.000 0.953 94 Q CA 0.823 56.639 55.803 0.022 0.000 0.851 94 Q CB 0.107 28.857 28.738 0.020 0.000 0.938 94 Q HN 0.640 nan 8.270 nan 0.000 0.488 95 T N -0.782 113.657 114.554 -0.192 0.000 2.904 95 T HA 0.285 4.635 4.350 0.001 0.000 0.290 95 T C 0.518 174.948 174.700 -0.450 0.000 1.018 95 T CA -0.653 61.323 62.100 -0.206 0.000 1.075 95 T CB 1.436 70.245 68.868 -0.098 0.000 0.986 95 T HN -0.083 nan 8.240 nan 0.000 0.523 96 R N 1.487 121.852 120.500 -0.225 0.000 4.902 96 R HA 0.134 4.475 4.340 0.001 0.000 0.201 96 R C 0.678 176.968 176.300 -0.016 0.000 2.020 96 R CA 0.179 56.230 56.100 -0.081 0.000 1.674 96 R CB -0.727 29.646 30.300 0.122 0.000 1.349 96 R HN 0.940 nan 8.270 nan 0.000 0.813 97 K N -1.025 119.333 120.400 -0.070 0.000 2.706 97 K HA 0.039 4.359 4.320 0.001 0.000 0.179 97 K C 0.917 177.568 176.600 0.086 0.000 1.768 97 K CA -0.178 56.132 56.287 0.039 0.000 1.281 97 K CB 0.257 32.772 32.500 0.025 0.000 1.819 97 K HN 0.077 nan 8.250 nan 0.000 0.602 98 Q N -0.088 119.719 119.800 0.012 0.000 2.369 98 Q HA -0.047 4.293 4.340 0.001 0.000 0.206 98 Q C 1.034 177.170 176.000 0.227 0.000 0.963 98 Q CA 1.328 57.220 55.803 0.149 0.000 0.894 98 Q CB -0.010 28.807 28.738 0.132 0.000 0.965 98 Q HN 0.490 nan 8.270 nan 0.000 0.475 99 H N -0.217 118.946 119.070 0.155 0.000 2.423 99 H HA -0.125 4.432 4.556 0.000 0.000 0.297 99 H C 1.835 177.250 175.328 0.146 0.000 1.075 99 H CA 1.299 57.398 56.048 0.085 0.000 1.342 99 H CB 0.289 30.075 29.762 0.040 0.000 1.395 99 H HN 0.321 nan 8.280 nan 0.000 0.530 100 E N 0.454 120.813 120.200 0.264 0.000 2.474 100 E HA -0.071 4.279 4.350 0.001 0.000 0.194 100 E C 1.489 178.210 176.600 0.202 0.000 1.041 100 E CA 0.044 56.568 56.400 0.206 0.000 0.874 100 E CB -0.191 29.627 29.700 0.195 0.000 0.914 100 E HN 0.479 nan 8.360 nan 0.000 0.498 101 F N 0.139 120.111 119.950 0.036 0.000 2.335 101 F HA 0.101 4.628 4.527 0.001 0.000 0.296 101 F C 1.490 177.144 175.800 -0.244 0.000 1.091 101 F CA 0.589 58.473 58.000 -0.193 0.000 1.399 101 F CB -0.151 38.695 39.000 -0.257 0.000 1.067 101 F HN 0.131 nan 8.300 nan 0.000 0.520 102 F N 1.417 121.070 119.950 -0.495 0.000 2.113 102 F HA -0.085 4.443 4.527 0.001 0.000 0.297 102 F C 2.291 177.730 175.800 -0.601 0.000 1.103 102 F CA 2.070 59.569 58.000 -0.835 0.000 1.248 102 F CB -0.628 37.830 39.000 -0.902 0.000 0.999 102 F HN 0.020 nan 8.300 nan 0.000 0.475 103 E N 0.482 120.436 120.200 -0.410 0.000 2.106 103 E HA -0.170 4.181 4.350 0.001 0.000 0.192 103 E C 2.081 178.376 176.600 -0.509 0.000 0.984 103 E CA 1.390 57.505 56.400 -0.476 0.000 0.806 103 E CB -0.270 29.358 29.700 -0.120 0.000 0.750 103 E HN 0.435 nan 8.360 nan 0.000 0.458 104 E N -0.343 119.615 120.200 -0.403 0.000 2.268 104 E HA -0.147 4.203 4.350 0.001 0.000 0.195 104 E C 1.767 177.822 176.600 -0.907 0.000 0.995 104 E CA 0.841 57.005 56.400 -0.393 0.000 0.836 104 E CB -0.012 29.713 29.700 0.043 0.000 0.763 104 E HN 0.337 nan 8.360 nan 0.000 0.491 105 A N 0.824 122.973 122.820 -1.118 0.000 1.855 105 A HA -0.073 4.247 4.320 0.001 0.000 0.213 105 A C 2.263 179.252 177.584 -0.993 0.000 1.195 105 A CA 1.292 52.549 52.037 -1.300 0.000 0.610 105 A CB -0.451 17.823 19.000 -1.210 0.000 0.837 105 A HN 0.194 nan 8.150 nan 0.000 0.444 106 S N -0.834 114.296 115.700 -0.951 0.000 2.595 106 S HA 0.199 4.669 4.470 0.001 0.000 0.235 106 S C 1.328 175.587 174.600 -0.569 0.000 0.974 106 S CA 1.048 58.777 58.200 -0.784 0.000 0.942 106 S CB -0.350 62.251 63.200 -0.999 0.000 0.766 106 S HN 0.753 nan 8.310 nan 0.000 0.536 107 A N -0.500 121.983 122.820 -0.563 0.000 2.358 107 A HA 0.726 5.047 4.320 0.001 0.000 0.223 107 A C 1.597 178.929 177.584 -0.420 0.000 1.218 107 A CA 0.461 52.252 52.037 -0.411 0.000 0.942 107 A CB -0.093 18.712 19.000 -0.325 0.000 1.005 107 A HN 0.543 nan 8.150 nan 0.000 0.514 108 A N -1.097 121.362 122.820 -0.602 0.000 2.379 108 A HA 0.475 4.796 4.320 0.001 0.000 0.236 108 A C 1.564 178.841 177.584 -0.512 0.000 1.272 108 A CA 0.961 52.641 52.037 -0.595 0.000 0.886 108 A CB -0.777 17.613 19.000 -1.018 0.000 0.962 108 A HN 1.710 nan 8.150 nan 0.000 0.504 109 G N -1.078 107.458 108.800 -0.439 0.000 2.195 109 G HA2 -0.203 3.757 3.960 0.001 0.000 0.246 109 G HA3 -0.203 3.757 3.960 0.001 0.000 0.246 109 G C 0.128 174.826 174.900 -0.336 0.000 0.984 109 G CA 0.170 45.072 45.100 -0.331 0.000 0.633 109 G HN 0.460 nan 8.290 nan 0.000 0.525 110 L N 2.168 123.106 121.223 -0.476 0.000 2.352 110 L HA 0.490 4.831 4.340 0.001 0.000 0.272 110 L C 1.567 178.263 176.870 -0.291 0.000 1.109 110 L CA -0.403 54.216 54.840 -0.368 0.000 0.952 110 L CB 0.877 42.547 42.059 -0.648 0.000 1.314 110 L HN 0.232 nan 8.230 nan 0.000 0.427 111 V N -0.440 119.412 119.914 -0.104 0.000 3.430 111 V HA 0.271 4.391 4.120 0.001 0.000 0.211 111 V C 0.286 176.550 176.094 0.284 0.000 1.173 111 V CA -0.241 61.971 62.300 -0.147 0.000 1.310 111 V CB -0.404 31.076 31.823 -0.572 0.000 1.361 111 V HN 0.181 nan 8.190 nan 0.000 0.512 112 Y N 2.097 122.561 120.300 0.274 0.000 2.301 112 Y HA 0.755 5.305 4.550 0.001 0.000 0.328 112 Y C 0.898 176.837 175.900 0.066 0.000 1.242 112 Y CA -0.058 58.179 58.100 0.228 0.000 1.323 112 Y CB 0.439 38.970 38.460 0.119 0.000 1.266 112 Y HN 0.854 nan 8.280 nan 0.000 0.527 113 G N 0.583 109.374 108.800 -0.014 0.000 2.320 113 G HA2 0.431 4.391 3.960 0.001 0.000 0.274 113 G HA3 0.431 4.391 3.960 0.001 0.000 0.274 113 G C -2.324 171.815 174.900 -1.268 0.000 1.324 113 G CA -0.456 44.175 45.100 -0.781 0.000 0.957 113 G HN 0.896 nan 8.290 nan 0.000 0.481 114 L N -3.736 116.473 121.223 -1.689 0.000 2.794 114 L HA 0.913 5.253 4.340 0.001 0.000 0.261 114 L C -0.413 176.199 176.870 -0.430 0.000 0.989 114 L CA -1.161 53.069 54.840 -1.016 0.000 0.900 114 L CB 0.818 42.383 42.059 -0.822 0.000 1.473 114 L HN 0.857 nan 8.230 nan 0.000 0.414 115 T N 2.566 117.072 114.554 -0.080 0.000 2.809 115 T HA 0.713 5.063 4.350 0.001 0.000 0.284 115 T C -0.258 174.375 174.700 -0.110 0.000 0.992 115 T CA -0.345 61.785 62.100 0.050 0.000 0.957 115 T CB 1.237 70.266 68.868 0.267 0.000 0.942 115 T HN 0.549 nan 8.240 nan 0.000 0.439 116 M N 4.370 123.880 119.600 -0.150 0.000 2.063 116 M HA 0.325 4.806 4.480 0.001 0.000 0.348 116 M C -2.579 173.661 176.300 -0.100 0.000 1.180 116 M CA -2.873 52.306 55.300 -0.202 0.000 1.059 116 M CB 0.499 32.930 32.600 -0.282 0.000 1.544 116 M HN 0.140 nan 8.290 nan 0.000 0.447 117 P HA 0.202 nan 4.420 nan 0.000 0.269 117 P C -0.863 176.357 177.300 -0.132 0.000 1.215 117 P CA 0.030 63.097 63.100 -0.054 0.000 0.780 117 P CB 0.506 32.266 31.700 0.100 0.000 0.898 118 L N 3.729 124.760 121.223 -0.321 0.000 2.343 118 L HA 0.421 4.761 4.340 0.001 0.000 0.278 118 L C -0.016 176.556 176.870 -0.497 0.000 0.996 118 L CA -0.453 54.230 54.840 -0.262 0.000 0.831 118 L CB 1.101 43.067 42.059 -0.155 0.000 1.232 118 L HN 0.413 nan 8.230 nan 0.000 0.413 119 H N 2.748 121.834 119.070 0.027 0.000 2.860 119 H HA 0.349 4.905 4.556 0.001 0.000 0.312 119 H C 0.104 175.448 175.328 0.028 0.000 0.995 119 H CA -0.457 55.604 56.048 0.021 0.000 1.311 119 H CB 2.082 31.856 29.762 0.019 0.000 1.478 119 H HN 0.774 nan 8.280 nan 0.000 0.508 120 G N 0.686 109.541 108.800 0.091 0.000 2.504 120 G HA2 0.340 4.301 3.960 0.001 0.000 0.288 120 G HA3 0.340 4.301 3.960 0.001 0.000 0.288 120 G C 0.900 175.832 174.900 0.053 0.000 1.182 120 G CA -0.050 45.087 45.100 0.062 0.000 0.894 120 G HN 0.650 nan 8.290 nan 0.000 0.521 121 A N 0.424 123.265 122.820 0.035 0.000 2.178 121 A HA -0.014 4.306 4.320 0.001 0.000 0.218 121 A C 2.022 179.614 177.584 0.012 0.000 1.157 121 A CA 0.865 52.915 52.037 0.022 0.000 0.689 121 A CB -0.085 18.923 19.000 0.012 0.000 0.787 121 A HN 0.427 nan 8.150 nan 0.000 0.465 122 R N -1.529 118.975 120.500 0.007 0.000 2.468 122 R HA 0.241 4.581 4.340 0.001 0.000 0.280 122 R C 1.085 177.385 176.300 0.000 0.000 0.963 122 R CA 0.615 56.714 56.100 -0.003 0.000 1.083 122 R CB -0.262 30.028 30.300 -0.016 0.000 1.200 122 R HN 0.750 nan 8.270 nan 0.000 0.541 123 G N 1.582 110.392 108.800 0.016 0.000 2.159 123 G HA2 -0.300 3.661 3.960 0.001 0.000 0.256 123 G HA3 -0.300 3.661 3.960 0.001 0.000 0.256 123 G C -0.281 174.630 174.900 0.017 0.000 0.977 123 G CA -0.016 45.098 45.100 0.023 0.000 0.652 123 G HN 0.348 nan 8.290 nan 0.000 0.531 124 E N -0.404 119.798 120.200 0.005 0.000 2.465 124 E HA 0.430 4.781 4.350 0.001 0.000 0.260 124 E C 0.252 176.836 176.600 -0.027 0.000 0.980 124 E CA -0.002 56.387 56.400 -0.018 0.000 0.927 124 E CB 0.975 30.662 29.700 -0.021 0.000 0.934 124 E HN 0.432 nan 8.360 nan 0.000 0.459 125 L N 2.850 124.040 121.223 -0.055 0.000 2.322 125 L HA 0.766 5.106 4.340 0.001 0.000 0.281 125 L C 0.020 176.809 176.870 -0.135 0.000 1.014 125 L CA 0.105 54.887 54.840 -0.098 0.000 0.815 125 L CB 1.427 43.469 42.059 -0.028 0.000 1.247 125 L HN 0.507 nan 8.230 nan 0.000 0.421 126 G N 2.809 111.475 108.800 -0.223 0.000 2.663 126 G HA2 0.831 4.791 3.960 0.001 0.000 0.299 126 G HA3 0.831 4.791 3.960 0.001 0.000 0.299 126 G C -2.148 172.621 174.900 -0.218 0.000 1.372 126 G CA -0.220 44.747 45.100 -0.221 0.000 0.781 126 G HN 0.923 nan 8.290 nan 0.000 0.491 127 A N -0.852 121.833 122.820 -0.225 0.000 2.475 127 A HA 0.753 5.073 4.320 0.001 0.000 0.301 127 A C -1.737 175.739 177.584 -0.180 0.000 1.059 127 A CA -0.600 51.348 52.037 -0.149 0.000 0.710 127 A CB 2.019 20.988 19.000 -0.052 0.000 1.288 127 A HN 1.548 nan 8.150 nan 0.000 0.408 128 L N 1.835 123.013 121.223 -0.074 0.000 2.318 128 L HA 0.665 5.005 4.340 0.001 0.000 0.277 128 L C -0.559 176.298 176.870 -0.021 0.000 1.008 128 L CA 0.100 54.943 54.840 0.004 0.000 0.846 128 L CB 1.137 43.249 42.059 0.088 0.000 1.220 128 L HN 0.513 nan 8.230 nan 0.000 0.423 129 S N 5.799 121.516 115.700 0.028 0.000 2.472 129 S HA 0.885 5.356 4.470 0.001 0.000 0.303 129 S C -0.938 173.726 174.600 0.107 0.000 1.099 129 S CA -0.479 57.825 58.200 0.173 0.000 1.077 129 S CB 1.459 64.901 63.200 0.404 0.000 1.031 129 S HN 0.441 nan 8.310 nan 0.000 0.487 130 L N 2.322 123.506 121.223 -0.064 0.000 2.516 130 L HA 0.501 4.841 4.340 0.001 0.000 0.267 130 L C 0.098 176.792 176.870 -0.294 0.000 0.957 130 L CA -0.453 54.234 54.840 -0.255 0.000 0.860 130 L CB 1.920 43.434 42.059 -0.907 0.000 1.265 130 L HN 0.711 nan 8.230 nan 0.000 0.403 131 S N 1.654 117.383 115.700 0.048 0.000 2.654 131 S HA 0.918 5.388 4.470 0.001 0.000 0.283 131 S C -0.339 174.398 174.600 0.229 0.000 1.180 131 S CA -0.714 57.526 58.200 0.066 0.000 1.021 131 S CB 1.935 65.287 63.200 0.255 0.000 1.018 131 S HN 0.298 nan 8.310 nan 0.000 0.532 132 V N 1.742 121.758 119.914 0.170 0.000 2.588 132 V HA 0.480 4.600 4.120 0.001 0.000 0.304 132 V C -0.565 175.573 176.094 0.073 0.000 1.042 132 V CA -0.838 61.512 62.300 0.084 0.000 0.877 132 V CB 1.674 33.555 31.823 0.098 0.000 0.996 132 V HN 0.889 nan 8.190 nan 0.000 0.425 133 E N 3.016 123.194 120.200 -0.038 0.000 2.283 133 E HA 0.804 5.154 4.350 0.001 0.000 0.278 133 E C 0.017 176.621 176.600 0.006 0.000 1.027 133 E CA 0.007 56.395 56.400 -0.019 0.000 0.843 133 E CB 2.032 31.694 29.700 -0.064 0.000 1.062 133 E HN 0.964 nan 8.360 nan 0.000 0.401 134 A N 2.409 125.304 122.820 0.124 0.000 2.515 134 A HA 0.292 4.612 4.320 0.001 0.000 0.292 134 A C 0.195 177.907 177.584 0.213 0.000 1.065 134 A CA -0.564 51.555 52.037 0.136 0.000 0.641 134 A CB 0.576 19.644 19.000 0.113 0.000 1.306 134 A HN 0.480 nan 8.150 nan 0.000 0.441 135 E N -0.034 120.240 120.200 0.124 0.000 2.086 135 E HA 0.010 4.360 4.350 0.001 0.000 0.190 135 E C 0.281 176.980 176.600 0.164 0.000 0.975 135 E CA 1.350 57.817 56.400 0.113 0.000 0.813 135 E CB 0.022 29.748 29.700 0.042 0.000 0.768 135 E HN 0.697 nan 8.360 nan 0.000 0.457 136 N N -0.909 117.827 118.700 0.060 0.000 3.102 136 N HA 0.086 4.827 4.740 0.001 0.000 0.299 136 N C 0.423 175.614 175.510 -0.533 0.000 1.482 136 N CA -0.752 52.277 53.050 -0.036 0.000 0.785 136 N CB 0.345 38.819 38.487 -0.022 0.000 1.680 136 N HN -0.164 nan 8.380 nan 0.000 0.594 137 R N -1.002 119.219 120.500 -0.464 0.000 2.148 137 R HA 0.122 4.462 4.340 0.001 0.000 0.223 137 R C 1.324 177.465 176.300 -0.265 0.000 1.088 137 R CA 1.152 56.955 56.100 -0.495 0.000 0.985 137 R CB -0.817 29.389 30.300 -0.157 0.000 0.880 137 R HN 0.512 nan 8.270 nan 0.000 0.451 138 A N 2.305 125.028 122.820 -0.162 0.000 1.837 138 A HA -0.288 4.032 4.320 0.001 0.000 0.216 138 A C 2.156 179.681 177.584 -0.098 0.000 1.210 138 A CA 1.785 53.762 52.037 -0.100 0.000 0.632 138 A CB -0.955 18.009 19.000 -0.061 0.000 0.843 138 A HN 0.602 nan 8.150 nan 0.000 0.448 139 E N -0.390 119.754 120.200 -0.094 0.000 2.082 139 E HA -0.288 4.062 4.350 0.001 0.000 0.215 139 E C 2.096 178.669 176.600 -0.045 0.000 1.048 139 E CA 1.998 58.362 56.400 -0.061 0.000 0.869 139 E CB -0.416 29.248 29.700 -0.060 0.000 0.773 139 E HN 0.542 nan 8.360 nan 0.000 0.466 140 A N 0.582 123.319 122.820 -0.138 0.000 1.986 140 A HA -0.266 4.055 4.320 0.001 0.000 0.220 140 A C 1.924 179.543 177.584 0.058 0.000 1.171 140 A CA 1.977 53.977 52.037 -0.062 0.000 0.640 140 A CB -0.707 18.135 19.000 -0.264 0.000 0.811 140 A HN 0.335 nan 8.150 nan 0.000 0.451 141 N N -0.379 118.307 118.700 -0.024 0.000 2.135 141 N HA -0.090 4.650 4.740 0.001 0.000 0.186 141 N C 1.788 177.295 175.510 -0.004 0.000 1.027 141 N CA 1.459 54.493 53.050 -0.025 0.000 0.849 141 N CB -0.374 38.059 38.487 -0.090 0.000 1.002 141 N HN 0.505 nan 8.380 nan 0.000 0.425 142 R N -0.051 120.450 120.500 0.002 0.000 2.091 142 R HA -0.065 4.275 4.340 0.001 0.000 0.238 142 R C 1.965 178.279 176.300 0.024 0.000 1.136 142 R CA 0.952 57.056 56.100 0.006 0.000 0.959 142 R CB -0.790 29.516 30.300 0.011 0.000 0.856 142 R HN 0.248 nan 8.270 nan 0.000 0.437 143 F N 1.116 121.035 119.950 -0.052 0.000 2.046 143 F HA -0.192 4.335 4.527 0.001 0.000 0.297 143 F C 2.044 177.821 175.800 -0.039 0.000 1.123 143 F CA 1.676 59.632 58.000 -0.073 0.000 1.199 143 F CB -0.262 38.664 39.000 -0.124 0.000 0.972 143 F HN -0.111 nan 8.300 nan 0.000 0.474 144 M N 0.156 119.695 119.600 -0.100 0.000 2.108 144 M HA -0.235 4.245 4.480 0.001 0.000 0.261 144 M C 2.076 178.355 176.300 -0.036 0.000 1.066 144 M CA 2.024 57.291 55.300 -0.054 0.000 1.107 144 M CB -0.702 32.089 32.600 0.318 0.000 1.356 144 M HN 0.272 nan 8.290 nan 0.000 0.406 145 E N 0.101 120.292 120.200 -0.016 0.000 2.153 145 E HA -0.171 4.180 4.350 0.001 0.000 0.194 145 E C 2.066 178.642 176.600 -0.039 0.000 0.988 145 E CA 1.708 58.111 56.400 0.004 0.000 0.811 145 E CB -0.141 29.549 29.700 -0.017 0.000 0.746 145 E HN 0.560 nan 8.360 nan 0.000 0.466 146 S N 0.271 115.891 115.700 -0.133 0.000 2.461 146 S HA -0.066 4.404 4.470 0.001 0.000 0.228 146 S C 1.978 176.490 174.600 -0.147 0.000 1.005 146 S CA 0.878 58.999 58.200 -0.131 0.000 0.942 146 S CB 0.078 63.194 63.200 -0.140 0.000 0.776 146 S HN 0.205 nan 8.310 nan 0.000 0.514 147 V N -2.281 117.495 119.914 -0.231 0.000 3.528 147 V HA 0.420 4.540 4.120 0.001 0.000 0.294 147 V C 1.803 177.932 176.094 0.058 0.000 1.404 147 V CA -0.084 62.137 62.300 -0.132 0.000 1.065 147 V CB -0.386 31.267 31.823 -0.284 0.000 0.904 147 V HN 0.289 nan 8.190 nan 0.000 0.435 148 L N 1.730 123.015 121.223 0.103 0.000 2.043 148 L HA 0.032 4.372 4.340 0.001 0.000 0.212 148 L C 0.000 177.078 176.870 0.346 0.000 1.075 148 L CA 2.594 57.594 54.840 0.267 0.000 0.752 148 L CB -1.597 40.664 42.059 0.337 0.000 0.891 148 L HN 0.293 nan 8.230 nan 0.000 0.432 149 P HA -0.105 nan 4.420 nan 0.000 0.216 149 P C 1.653 179.090 177.300 0.227 0.000 1.153 149 P CA 1.673 64.889 63.100 0.193 0.000 0.848 149 P CB -0.127 31.618 31.700 0.075 0.000 0.787 150 T N 0.034 114.702 114.554 0.190 0.000 2.746 150 T HA -0.137 4.213 4.350 0.001 0.000 0.267 150 T C 1.682 176.564 174.700 0.303 0.000 1.039 150 T CA 0.977 63.211 62.100 0.223 0.000 1.142 150 T CB -0.952 68.034 68.868 0.196 0.000 0.866 150 T HN -0.018 nan 8.240 nan 0.000 0.444 151 L N 0.354 121.740 121.223 0.270 0.000 2.012 151 L HA -0.033 4.307 4.340 0.001 0.000 0.210 151 L C 2.171 179.176 176.870 0.225 0.000 1.073 151 L CA 1.662 56.633 54.840 0.217 0.000 0.748 151 L CB -0.864 41.284 42.059 0.149 0.000 0.891 151 L HN 0.406 nan 8.230 nan 0.000 0.431 152 W N -0.094 121.282 121.300 0.127 0.000 2.318 152 W HA -0.286 4.374 4.660 0.001 0.000 0.313 152 W C 2.495 179.111 176.519 0.161 0.000 1.221 152 W CA 2.173 59.591 57.345 0.121 0.000 1.266 152 W CB -0.419 29.098 29.460 0.095 0.000 1.150 152 W HN 0.272 nan 8.180 nan 0.000 0.496 153 M N -0.679 119.184 119.600 0.438 0.000 2.132 153 M HA -0.230 4.250 4.480 0.001 0.000 0.263 153 M C 2.174 178.817 176.300 0.572 0.000 1.065 153 M CA 1.312 56.854 55.300 0.404 0.000 1.122 153 M CB -1.163 31.569 32.600 0.221 0.000 1.365 153 M HN -0.074 nan 8.290 nan 0.000 0.411 154 L N 1.795 123.368 121.223 0.583 0.000 2.017 154 L HA -0.214 4.126 4.340 0.001 0.000 0.208 154 L C 2.334 179.398 176.870 0.323 0.000 1.073 154 L CA 2.152 57.304 54.840 0.519 0.000 0.745 154 L CB -0.716 41.498 42.059 0.258 0.000 0.894 154 L HN 0.258 nan 8.230 nan 0.000 0.432 155 K N -1.185 119.348 120.400 0.221 0.000 2.103 155 K HA -0.167 4.153 4.320 0.001 0.000 0.207 155 K C 1.695 178.445 176.600 0.251 0.000 1.048 155 K CA 1.872 58.273 56.287 0.189 0.000 0.930 155 K CB -0.920 31.612 32.500 0.053 0.000 0.716 155 K HN 0.295 nan 8.250 nan 0.000 0.444 156 D N 0.071 120.624 120.400 0.255 0.000 2.097 156 D HA -0.119 4.521 4.640 0.001 0.000 0.197 156 D C 1.856 178.278 176.300 0.202 0.000 0.984 156 D CA 1.185 55.306 54.000 0.203 0.000 0.826 156 D CB -0.374 40.517 40.800 0.151 0.000 0.973 156 D HN 0.274 nan 8.370 nan 0.000 0.460 157 Y N 1.266 121.718 120.300 0.254 0.000 2.224 157 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 157 Y C 2.454 178.503 175.900 0.249 0.000 1.146 157 Y CA 1.181 59.440 58.100 0.266 0.000 1.182 157 Y CB -0.386 38.317 38.460 0.406 0.000 0.983 157 Y HN -0.074 nan 8.280 nan 0.000 0.524 158 A N -0.137 122.912 122.820 0.381 0.000 1.877 158 A HA -0.210 4.110 4.320 0.001 0.000 0.216 158 A C 2.161 180.014 177.584 0.448 0.000 1.186 158 A CA 1.774 54.013 52.037 0.337 0.000 0.620 158 A CB -1.148 17.935 19.000 0.139 0.000 0.822 158 A HN 0.426 nan 8.150 nan 0.000 0.443 159 L N -0.393 121.101 121.223 0.452 0.000 2.012 159 L HA -0.210 4.130 4.340 0.001 0.000 0.210 159 L C 2.461 179.467 176.870 0.226 0.000 1.073 159 L CA 2.912 58.002 54.840 0.415 0.000 0.748 159 L CB -0.999 41.228 42.059 0.281 0.000 0.891 159 L HN 0.496 nan 8.230 nan 0.000 0.431 160 Q N -0.346 119.553 119.800 0.166 0.000 2.020 160 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 160 Q C 2.407 178.440 176.000 0.055 0.000 0.982 160 Q CA 2.560 58.411 55.803 0.081 0.000 0.838 160 Q CB -0.446 28.313 28.738 0.036 0.000 0.899 160 Q HN 0.772 nan 8.270 nan 0.000 0.423 161 S N -1.274 114.498 115.700 0.119 0.000 2.357 161 S HA -0.020 4.450 4.470 0.001 0.000 0.221 161 S C 2.132 176.586 174.600 -0.243 0.000 1.031 161 S CA 0.902 59.135 58.200 0.055 0.000 0.982 161 S CB -1.174 62.181 63.200 0.257 0.000 0.853 161 S HN 0.497 nan 8.310 nan 0.000 0.458 162 G N 1.726 110.331 108.800 -0.326 0.000 2.440 162 G HA2 -0.010 3.950 3.960 0.001 0.000 0.218 162 G HA3 -0.010 3.950 3.960 0.001 0.000 0.218 162 G C 1.692 176.261 174.900 -0.553 0.000 1.154 162 G CA 0.974 45.518 45.100 -0.927 0.000 0.767 162 G HN 0.817 nan 8.290 nan 0.000 0.552 163 A N 0.823 123.519 122.820 -0.206 0.000 1.972 163 A HA 0.150 4.471 4.320 0.001 0.000 0.219 163 A C 2.682 180.112 177.584 -0.258 0.000 1.169 163 A CA 2.004 53.927 52.037 -0.190 0.000 0.635 163 A CB -0.950 18.012 19.000 -0.064 0.000 0.810 163 A HN 0.555 nan 8.150 nan 0.000 0.446 164 G N -0.217 108.440 108.800 -0.239 0.000 2.448 164 G HA2 0.006 3.967 3.960 0.001 0.000 0.219 164 G HA3 0.006 3.967 3.960 0.001 0.000 0.219 164 G C 1.263 176.002 174.900 -0.268 0.000 1.127 164 G CA 1.344 46.320 45.100 -0.207 0.000 0.766 164 G HN 0.655 nan 8.290 nan 0.000 0.552 165 L N -1.379 119.590 121.223 -0.424 0.000 2.609 165 L HA 0.663 5.003 4.340 0.001 0.000 0.230 165 L C 1.740 178.234 176.870 -0.626 0.000 1.064 165 L CA 0.034 54.612 54.840 -0.437 0.000 0.873 165 L CB -0.957 40.876 42.059 -0.377 0.000 1.139 165 L HN 0.093 nan 8.230 nan 0.000 0.490 166 A N 0.000 122.174 122.820 -1.077 0.000 2.254 166 A HA 0.000 4.320 4.320 0.001 0.000 0.244 166 A CA 0.000 51.154 52.037 -1.472 0.000 0.836 166 A CB 0.000 18.436 19.000 -0.939 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486