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 1vkc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EYTIVDGEEY IEEIKKLDRE ISYSFVRFPI SYEEYEERHE ELFESLLSQG DATA SEQUENCE EHKFFVALNE RSELLGHVWI CITLDTVDYV KIAYIYDIEV VKWARGLGIG DATA SEQUENCE SALLRKAEEW AKERGAKKIV LRVEIDNPAV KWYEERGYKA RALIMEKPI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.707 176.600 0.178 0.000 1.382 2 E CA 0.000 56.466 56.400 0.109 0.000 0.976 2 E CB 0.000 29.807 29.700 0.178 0.000 0.812 3 Y N -0.942 119.378 120.300 0.034 0.000 2.597 3 Y HA 0.821 5.371 4.550 -0.001 0.000 0.340 3 Y C -0.375 175.538 175.900 0.022 0.000 1.097 3 Y CA -0.464 57.653 58.100 0.028 0.000 1.037 3 Y CB 1.790 40.261 38.460 0.019 0.000 1.305 3 Y HN 0.179 nan 8.280 nan 0.000 0.463 4 T N 2.808 117.445 114.554 0.137 0.000 2.908 4 T HA 0.716 5.066 4.350 -0.001 0.000 0.290 4 T C -1.376 173.438 174.700 0.191 0.000 1.034 4 T CA -0.763 61.371 62.100 0.058 0.000 1.010 4 T CB 0.831 69.726 68.868 0.046 0.000 1.068 4 T HN 0.666 nan 8.240 nan 0.000 0.481 5 I N 4.290 124.944 120.570 0.140 0.000 2.389 5 I HA 0.588 4.757 4.170 -0.001 0.000 0.288 5 I C -0.198 176.021 176.117 0.170 0.000 0.999 5 I CA -0.881 60.518 61.300 0.164 0.000 1.129 5 I CB 1.627 39.703 38.000 0.126 0.000 1.288 5 I HN 0.515 nan 8.210 nan 0.000 0.444 6 V N 1.156 121.201 119.914 0.217 0.000 3.160 6 V HA 0.543 4.662 4.120 -0.001 0.000 0.310 6 V C -0.646 175.619 176.094 0.286 0.000 1.181 6 V CA -1.003 61.437 62.300 0.234 0.000 1.047 6 V CB 1.894 33.807 31.823 0.151 0.000 1.068 6 V HN 0.703 nan 8.190 nan 0.000 0.441 7 D N 0.877 121.389 120.400 0.188 0.000 2.472 7 D HA 0.438 5.078 4.640 -0.001 0.000 0.237 7 D C 1.033 177.367 176.300 0.056 0.000 1.141 7 D CA 1.181 55.179 54.000 -0.003 0.000 0.875 7 D CB 1.340 42.116 40.800 -0.040 0.000 1.192 7 D HN 1.052 nan 8.370 nan 0.000 0.450 8 G N 2.589 111.400 108.800 0.019 0.000 3.575 8 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.273 8 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.273 8 G C 0.995 175.904 174.900 0.016 0.000 1.053 8 G CA -0.265 44.888 45.100 0.088 0.000 0.803 8 G HN 0.430 nan 8.290 nan 0.000 0.528 9 E N 1.110 121.311 120.200 0.003 0.000 2.097 9 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 9 E C 2.571 179.111 176.600 -0.099 0.000 1.000 9 E CA 1.474 57.842 56.400 -0.053 0.000 0.804 9 E CB -0.091 29.604 29.700 -0.010 0.000 0.740 9 E HN 0.630 nan 8.360 nan 0.000 0.454 10 E N -0.214 119.959 120.200 -0.045 0.000 2.409 10 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 10 E C 1.227 177.647 176.600 -0.299 0.000 1.024 10 E CA 0.850 57.154 56.400 -0.160 0.000 0.861 10 E CB -0.645 28.946 29.700 -0.181 0.000 0.788 10 E HN 0.405 nan 8.360 nan 0.000 0.521 11 Y N -1.094 119.093 120.300 -0.189 0.000 2.555 11 Y HA 0.375 4.925 4.550 -0.001 0.000 0.259 11 Y C 1.783 177.478 175.900 -0.342 0.000 1.179 11 Y CA -0.524 57.451 58.100 -0.209 0.000 1.230 11 Y CB 0.192 38.562 38.460 -0.150 0.000 1.146 11 Y HN 0.134 nan 8.280 nan 0.000 0.526 12 I N 0.767 121.135 120.570 -0.336 0.000 2.208 12 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 12 I C 2.619 178.495 176.117 -0.402 0.000 1.097 12 I CA 1.855 62.830 61.300 -0.541 0.000 1.363 12 I CB -0.452 37.224 38.000 -0.541 0.000 1.051 12 I HN 0.451 nan 8.210 nan 0.000 0.413 13 E N 1.000 121.023 120.200 -0.294 0.000 2.077 13 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 13 E C 1.955 178.416 176.600 -0.231 0.000 0.989 13 E CA 1.720 57.962 56.400 -0.262 0.000 0.800 13 E CB -0.823 28.760 29.700 -0.195 0.000 0.746 13 E HN 0.669 nan 8.360 nan 0.000 0.452 14 E N -0.393 119.711 120.200 -0.159 0.000 2.106 14 E HA -0.028 4.321 4.350 -0.001 0.000 0.192 14 E C 2.272 178.802 176.600 -0.116 0.000 0.984 14 E CA 0.937 57.289 56.400 -0.081 0.000 0.806 14 E CB -0.213 29.513 29.700 0.043 0.000 0.750 14 E HN 0.611 nan 8.360 nan 0.000 0.458 15 I N 1.331 121.776 120.570 -0.208 0.000 2.179 15 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 15 I C 2.615 178.573 176.117 -0.264 0.000 1.088 15 I CA 1.198 62.303 61.300 -0.325 0.000 1.357 15 I CB -0.256 37.401 38.000 -0.571 0.000 1.051 15 I HN 0.028 nan 8.210 nan 0.000 0.409 16 K N 1.443 121.582 120.400 -0.435 0.000 2.044 16 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 16 K C 2.123 178.550 176.600 -0.289 0.000 1.049 16 K CA 1.785 57.662 56.287 -0.684 0.000 0.927 16 K CB 0.002 31.862 32.500 -1.067 0.000 0.713 16 K HN 0.211 nan 8.250 nan 0.000 0.443 17 K N 0.272 120.541 120.400 -0.220 0.000 2.097 17 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 17 K C 2.045 178.616 176.600 -0.050 0.000 1.050 17 K CA 0.929 57.136 56.287 -0.133 0.000 0.938 17 K CB -0.125 32.316 32.500 -0.098 0.000 0.718 17 K HN 0.081 nan 8.250 nan 0.000 0.442 18 L N 1.675 122.894 121.223 -0.006 0.000 2.056 18 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 18 L C 1.759 178.714 176.870 0.143 0.000 1.078 18 L CA 1.962 56.845 54.840 0.072 0.000 0.749 18 L CB -0.524 41.591 42.059 0.094 0.000 0.901 18 L HN 0.125 nan 8.230 nan 0.000 0.433 19 D N -0.800 119.717 120.400 0.196 0.000 2.144 19 D HA -0.267 4.372 4.640 -0.001 0.000 0.199 19 D C 2.382 178.828 176.300 0.243 0.000 0.984 19 D CA 1.355 55.562 54.000 0.345 0.000 0.834 19 D CB -0.089 41.045 40.800 0.556 0.000 0.955 19 D HN 0.323 nan 8.370 nan 0.000 0.465 20 R N 0.092 120.529 120.500 -0.106 0.000 2.083 20 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 20 R C 2.128 178.517 176.300 0.149 0.000 1.137 20 R CA 1.792 57.647 56.100 -0.408 0.000 0.951 20 R CB -0.237 29.702 30.300 -0.602 0.000 0.851 20 R HN 0.109 nan 8.270 nan 0.000 0.434 21 E N 0.588 120.866 120.200 0.131 0.000 2.028 21 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 21 E C 1.882 178.607 176.600 0.208 0.000 0.988 21 E CA 1.757 58.263 56.400 0.177 0.000 0.799 21 E CB -0.212 29.553 29.700 0.109 0.000 0.755 21 E HN 0.460 nan 8.360 nan 0.000 0.447 22 I N 0.109 120.805 120.570 0.211 0.000 2.142 22 I HA -0.266 3.904 4.170 -0.001 0.000 0.240 22 I C 2.289 178.605 176.117 0.332 0.000 1.078 22 I CA 1.354 62.797 61.300 0.239 0.000 1.343 22 I CB -0.317 37.836 38.000 0.254 0.000 1.046 22 I HN 0.071 nan 8.210 nan 0.000 0.405 23 S N -0.214 115.737 115.700 0.420 0.000 2.419 23 S HA -0.229 4.241 4.470 -0.001 0.000 0.233 23 S C 1.891 176.715 174.600 0.374 0.000 1.016 23 S CA 1.002 59.519 58.200 0.528 0.000 0.974 23 S CB -0.451 63.098 63.200 0.582 0.000 0.786 23 S HN 0.434 nan 8.310 nan 0.000 0.492 24 Y N 3.086 123.409 120.300 0.038 0.000 2.333 24 Y HA -0.181 4.368 4.550 -0.001 0.000 0.290 24 Y C 2.472 178.223 175.900 -0.249 0.000 1.144 24 Y CA 1.095 58.967 58.100 -0.380 0.000 1.228 24 Y CB -0.635 37.574 38.460 -0.417 0.000 0.985 24 Y HN 0.368 nan 8.280 nan 0.000 0.542 25 S N -0.859 114.605 115.700 -0.392 0.000 2.419 25 S HA -0.195 4.275 4.470 -0.001 0.000 0.233 25 S C 1.483 175.665 174.600 -0.696 0.000 1.016 25 S CA 1.271 59.076 58.200 -0.658 0.000 0.974 25 S CB -1.189 61.533 63.200 -0.798 0.000 0.786 25 S HN 0.367 nan 8.310 nan 0.000 0.492 26 F N 1.630 121.501 119.950 -0.132 0.000 2.765 26 F HA 0.407 4.934 4.527 -0.000 0.000 0.302 26 F C 0.610 176.375 175.800 -0.057 0.000 1.111 26 F CA -0.660 57.301 58.000 -0.064 0.000 1.359 26 F CB -0.203 38.801 39.000 0.007 0.000 1.097 26 F HN -0.053 nan 8.300 nan 0.000 0.577 27 V N 1.311 121.207 119.914 -0.030 0.000 2.485 27 V HA -0.020 4.099 4.120 -0.001 0.000 0.287 27 V C 1.086 177.192 176.094 0.019 0.000 1.022 27 V CA 0.208 62.518 62.300 0.017 0.000 1.067 27 V CB 0.650 32.424 31.823 -0.082 0.000 0.967 27 V HN 0.167 nan 8.190 nan 0.000 0.479 28 R N 2.949 123.546 120.500 0.162 0.000 2.362 28 R HA 0.348 4.687 4.340 -0.001 0.000 0.227 28 R C -0.108 176.208 176.300 0.027 0.000 0.905 28 R CA -0.108 56.044 56.100 0.086 0.000 1.067 28 R CB -0.332 30.021 30.300 0.088 0.000 1.078 28 R HN 0.601 nan 8.270 nan 0.000 0.516 29 F N 1.389 121.349 119.950 0.017 0.000 2.492 29 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 29 F C -1.736 174.088 175.800 0.039 0.000 1.079 29 F CA -2.975 55.044 58.000 0.033 0.000 0.967 29 F CB 1.843 40.874 39.000 0.052 0.000 1.169 29 F HN -0.103 nan 8.300 nan 0.000 0.472 30 P HA 0.138 nan 4.420 nan 0.000 0.241 30 P C -0.798 176.600 177.300 0.164 0.000 1.760 30 P CA 0.305 63.480 63.100 0.125 0.000 1.081 30 P CB -0.615 31.127 31.700 0.069 0.000 1.975 31 I N -1.086 119.603 120.570 0.197 0.000 2.607 31 I HA 0.565 4.735 4.170 -0.001 0.000 0.305 31 I C 0.454 176.695 176.117 0.207 0.000 0.995 31 I CA -1.192 60.225 61.300 0.194 0.000 1.148 31 I CB 1.922 40.051 38.000 0.215 0.000 1.323 31 I HN 0.022 nan 8.210 nan 0.000 0.461 32 S N 3.185 118.987 115.700 0.170 0.000 2.593 32 S HA 0.080 4.550 4.470 -0.001 0.000 0.269 32 S C 0.743 175.468 174.600 0.209 0.000 1.334 32 S CA -0.210 58.093 58.200 0.171 0.000 1.015 32 S CB 0.631 63.902 63.200 0.118 0.000 0.912 32 S HN 0.781 nan 8.310 nan 0.000 0.541 33 Y N 1.298 121.641 120.300 0.072 0.000 2.224 33 Y HA -0.083 4.467 4.550 -0.001 0.000 0.289 33 Y C 2.415 178.349 175.900 0.058 0.000 1.146 33 Y CA 2.263 60.360 58.100 -0.004 0.000 1.182 33 Y CB -0.423 37.936 38.460 -0.168 0.000 0.983 33 Y HN 0.919 nan 8.280 nan 0.000 0.524 34 E N 0.636 120.856 120.200 0.034 0.000 2.077 34 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 34 E C 1.937 178.498 176.600 -0.065 0.000 0.989 34 E CA 1.999 58.377 56.400 -0.037 0.000 0.800 34 E CB -0.217 29.498 29.700 0.025 0.000 0.746 34 E HN 0.638 nan 8.360 nan 0.000 0.452 35 E N -0.916 119.287 120.200 0.005 0.000 2.058 35 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 35 E C 1.991 178.597 176.600 0.011 0.000 0.997 35 E CA 1.419 57.833 56.400 0.023 0.000 0.801 35 E CB -0.428 29.317 29.700 0.075 0.000 0.746 35 E HN 0.446 nan 8.360 nan 0.000 0.450 36 Y N 1.672 121.924 120.300 -0.080 0.000 2.097 36 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 36 Y C 2.327 178.140 175.900 -0.146 0.000 1.152 36 Y CA 2.128 60.186 58.100 -0.070 0.000 1.136 36 Y CB -0.094 38.342 38.460 -0.040 0.000 0.975 36 Y HN -0.011 nan 8.280 nan 0.000 0.498 37 E N 0.116 119.965 120.200 -0.584 0.000 2.070 37 E HA -0.276 4.074 4.350 -0.001 0.000 0.197 37 E C 2.041 178.450 176.600 -0.318 0.000 1.004 37 E CA 2.121 58.174 56.400 -0.577 0.000 0.805 37 E CB -0.128 29.292 29.700 -0.467 0.000 0.744 37 E HN 0.691 nan 8.360 nan 0.000 0.451 38 E N -0.374 119.703 120.200 -0.204 0.000 2.072 38 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 38 E C 2.278 178.818 176.600 -0.099 0.000 0.985 38 E CA 0.840 57.170 56.400 -0.117 0.000 0.801 38 E CB -0.003 29.653 29.700 -0.074 0.000 0.750 38 E HN 0.174 nan 8.360 nan 0.000 0.452 39 R N -0.052 120.385 120.500 -0.105 0.000 2.075 39 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 39 R C 2.560 178.808 176.300 -0.088 0.000 1.126 39 R CA 1.157 57.214 56.100 -0.070 0.000 0.963 39 R CB -0.403 29.880 30.300 -0.027 0.000 0.858 39 R HN 0.293 nan 8.270 nan 0.000 0.435 40 H N 1.030 119.929 119.070 -0.284 0.000 2.352 40 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 40 H C 1.840 177.112 175.328 -0.092 0.000 1.097 40 H CA 2.006 57.907 56.048 -0.245 0.000 1.311 40 H CB 0.295 29.721 29.762 -0.560 0.000 1.377 40 H HN 0.126 nan 8.280 nan 0.000 0.504 41 E N 0.485 120.673 120.200 -0.021 0.000 2.047 41 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 41 E C 2.535 179.126 176.600 -0.015 0.000 0.987 41 E CA 2.217 58.609 56.400 -0.014 0.000 0.799 41 E CB -0.379 29.296 29.700 -0.041 0.000 0.752 41 E HN 0.660 nan 8.360 nan 0.000 0.449 42 E N 0.793 120.973 120.200 -0.034 0.000 2.049 42 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 42 E C 2.027 178.615 176.600 -0.020 0.000 1.007 42 E CA 1.688 58.073 56.400 -0.024 0.000 0.809 42 E CB -1.299 28.383 29.700 -0.031 0.000 0.749 42 E HN 0.275 nan 8.360 nan 0.000 0.450 43 L N -0.811 120.384 121.223 -0.046 0.000 2.046 43 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 43 L C 2.439 179.283 176.870 -0.044 0.000 1.077 43 L CA 2.241 57.045 54.840 -0.059 0.000 0.747 43 L CB -0.708 41.304 42.059 -0.079 0.000 0.896 43 L HN 0.465 nan 8.230 nan 0.000 0.432 44 F N 0.510 120.345 119.950 -0.192 0.000 2.095 44 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 44 F C 2.393 178.167 175.800 -0.045 0.000 1.104 44 F CA 2.070 60.007 58.000 -0.106 0.000 1.232 44 F CB -0.065 38.805 39.000 -0.217 0.000 0.987 44 F HN 0.223 nan 8.300 nan 0.000 0.475 45 E N -0.512 119.788 120.200 0.168 0.000 2.077 45 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 45 E C 2.341 178.952 176.600 0.018 0.000 0.989 45 E CA 1.588 58.039 56.400 0.084 0.000 0.800 45 E CB -0.316 29.415 29.700 0.052 0.000 0.746 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 S N 0.864 116.563 115.700 -0.001 0.000 2.383 46 S HA -0.093 4.376 4.470 -0.001 0.000 0.227 46 S C 2.085 176.675 174.600 -0.017 0.000 1.026 46 S CA 0.611 58.806 58.200 -0.010 0.000 0.981 46 S CB -0.414 62.775 63.200 -0.019 0.000 0.818 46 S HN 0.145 nan 8.310 nan 0.000 0.472 47 L N 0.067 121.244 121.223 -0.076 0.000 2.056 47 L HA 0.071 4.410 4.340 -0.001 0.000 0.207 47 L C 2.575 179.443 176.870 -0.004 0.000 1.078 47 L CA 0.769 55.535 54.840 -0.123 0.000 0.749 47 L CB -0.540 41.220 42.059 -0.498 0.000 0.901 47 L HN 0.298 nan 8.230 nan 0.000 0.433 48 L N -0.241 120.919 121.223 -0.106 0.000 2.275 48 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 48 L C 2.702 179.513 176.870 -0.097 0.000 1.119 48 L CA 1.621 56.263 54.840 -0.330 0.000 0.790 48 L CB -0.371 41.554 42.059 -0.224 0.000 0.919 48 L HN 0.342 nan 8.230 nan 0.000 0.443 49 S N -1.483 114.238 115.700 0.036 0.000 2.414 49 S HA 0.037 4.507 4.470 -0.001 0.000 0.227 49 S C 1.180 175.876 174.600 0.159 0.000 1.022 49 S CA 0.603 58.854 58.200 0.086 0.000 0.958 49 S CB -0.746 62.485 63.200 0.052 0.000 0.797 49 S HN 0.464 nan 8.310 nan 0.000 0.493 50 Q N 0.773 120.705 119.800 0.220 0.000 2.314 50 Q HA 0.626 4.966 4.340 -0.001 0.000 0.259 50 Q C 0.555 176.709 176.000 0.257 0.000 0.951 50 Q CA -0.350 55.570 55.803 0.195 0.000 0.909 50 Q CB 0.127 28.936 28.738 0.119 0.000 1.236 50 Q HN 1.700 nan 8.270 nan 0.000 0.444 51 G N 0.453 109.327 108.800 0.124 0.000 2.610 51 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.304 51 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.304 51 G C -0.484 174.401 174.900 -0.025 0.000 1.309 51 G CA -0.261 44.831 45.100 -0.013 0.000 0.906 51 G HN 1.087 nan 8.290 nan 0.000 0.521 52 E N 0.558 120.702 120.200 -0.095 0.000 2.081 52 E HA 0.414 4.764 4.350 -0.001 0.000 0.276 52 E C -0.361 176.215 176.600 -0.041 0.000 0.950 52 E CA -0.622 55.793 56.400 0.026 0.000 0.776 52 E CB 0.156 29.914 29.700 0.096 0.000 1.094 52 E HN 0.517 nan 8.360 nan 0.000 0.402 53 H N 3.245 122.421 119.070 0.177 0.000 2.479 53 H HA 0.391 4.947 4.556 -0.001 0.000 0.335 53 H C -0.470 174.819 175.328 -0.064 0.000 1.142 53 H CA -0.732 55.391 56.048 0.124 0.000 1.234 53 H CB 1.992 31.872 29.762 0.197 0.000 1.503 53 H HN 0.283 nan 8.280 nan 0.000 0.510 54 K N 2.062 122.339 120.400 -0.206 0.000 2.513 54 K HA 0.367 4.686 4.320 -0.001 0.000 0.251 54 K C -1.993 174.250 176.600 -0.595 0.000 0.939 54 K CA -0.432 55.502 56.287 -0.589 0.000 0.793 54 K CB 1.020 32.618 32.500 -1.504 0.000 1.241 54 K HN 0.289 nan 8.250 nan 0.000 0.431 55 F N 4.003 123.718 119.950 -0.392 0.000 2.495 55 F HA 0.559 5.086 4.527 -0.001 0.000 0.327 55 F C -0.562 174.964 175.800 -0.458 0.000 1.103 55 F CA -0.568 57.288 58.000 -0.241 0.000 0.949 55 F CB 1.219 40.120 39.000 -0.165 0.000 1.142 55 F HN 0.312 nan 8.300 nan 0.000 0.457 56 F N 2.117 122.168 119.950 0.169 0.000 2.508 56 F HA 0.721 5.248 4.527 -0.001 0.000 0.325 56 F C -0.182 175.700 175.800 0.136 0.000 1.090 56 F CA -1.179 56.885 58.000 0.106 0.000 0.945 56 F CB 1.891 40.928 39.000 0.063 0.000 1.156 56 F HN 0.240 nan 8.300 nan 0.000 0.463 57 V N -0.013 120.048 119.914 0.245 0.000 2.769 57 V HA 0.959 5.078 4.120 -0.001 0.000 0.312 57 V C -0.619 175.509 176.094 0.057 0.000 1.061 57 V CA -1.240 61.110 62.300 0.084 0.000 0.931 57 V CB 1.329 33.044 31.823 -0.179 0.000 1.010 57 V HN 0.950 nan 8.190 nan 0.000 0.433 58 A N 4.755 127.579 122.820 0.006 0.000 2.276 58 A HA 0.856 5.175 4.320 -0.001 0.000 0.316 58 A C -0.589 176.973 177.584 -0.037 0.000 1.229 58 A CA -0.581 51.467 52.037 0.018 0.000 0.851 58 A CB 0.321 19.241 19.000 -0.134 0.000 1.165 58 A HN 0.953 nan 8.150 nan 0.000 0.513 59 L N 3.409 124.658 121.223 0.045 0.000 2.362 59 L HA 0.356 4.695 4.340 -0.001 0.000 0.275 59 L C 0.063 177.006 176.870 0.122 0.000 0.998 59 L CA -1.098 53.752 54.840 0.017 0.000 0.820 59 L CB 1.826 43.873 42.059 -0.020 0.000 1.270 59 L HN 0.940 nan 8.230 nan 0.000 0.415 60 N N 1.254 120.029 118.700 0.125 0.000 2.322 60 N HA 0.094 4.834 4.740 -0.001 0.000 0.270 60 N C 0.867 176.456 175.510 0.132 0.000 1.286 60 N CA 0.269 53.417 53.050 0.165 0.000 0.948 60 N CB 0.268 38.873 38.487 0.197 0.000 1.164 60 N HN 0.593 nan 8.380 nan 0.000 0.551 61 E N -1.515 118.757 120.200 0.120 0.000 2.204 61 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 61 E C 2.023 178.673 176.600 0.083 0.000 0.990 61 E CA 2.185 58.639 56.400 0.089 0.000 0.821 61 E CB -1.088 28.656 29.700 0.074 0.000 0.750 61 E HN 0.840 nan 8.360 nan 0.000 0.477 62 R N -0.095 120.460 120.500 0.093 0.000 2.335 62 R HA 0.415 4.754 4.340 -0.001 0.000 0.223 62 R C 1.533 177.896 176.300 0.106 0.000 0.940 62 R CA 0.716 56.867 56.100 0.086 0.000 1.086 62 R CB -1.238 29.108 30.300 0.078 0.000 1.073 62 R HN 0.613 nan 8.270 nan 0.000 0.504 63 S N -1.762 114.010 115.700 0.119 0.000 3.587 63 S HA -0.148 4.321 4.470 -0.001 0.000 0.337 63 S C 0.342 175.046 174.600 0.173 0.000 1.119 63 S CA 0.866 59.155 58.200 0.149 0.000 0.976 63 S CB -2.231 61.075 63.200 0.176 0.000 0.922 63 S HN 1.312 nan 8.310 nan 0.000 0.503 64 E N 0.112 120.401 120.200 0.148 0.000 2.301 64 E HA 0.652 5.001 4.350 -0.001 0.000 0.275 64 E C -0.206 176.449 176.600 0.093 0.000 1.030 64 E CA -0.704 55.794 56.400 0.163 0.000 0.852 64 E CB 0.549 30.377 29.700 0.212 0.000 1.060 64 E HN 0.515 nan 8.360 nan 0.000 0.401 65 L N 3.082 124.345 121.223 0.067 0.000 2.433 65 L HA 0.188 4.527 4.340 -0.001 0.000 0.275 65 L C 0.705 177.537 176.870 -0.064 0.000 1.128 65 L CA 0.393 55.206 54.840 -0.045 0.000 0.875 65 L CB -0.014 42.042 42.059 -0.006 0.000 1.171 65 L HN 0.768 nan 8.230 nan 0.000 0.463 66 L N 4.853 125.995 121.223 -0.134 0.000 2.354 66 L HA 0.453 4.792 4.340 -0.001 0.000 0.212 66 L C 1.050 177.770 176.870 -0.251 0.000 1.091 66 L CA 0.421 55.098 54.840 -0.272 0.000 0.828 66 L CB -0.370 41.518 42.059 -0.285 0.000 0.973 66 L HN 0.835 nan 8.230 nan 0.000 0.461 67 G N -1.158 107.563 108.800 -0.132 0.000 2.328 67 G HA2 0.419 4.378 3.960 -0.001 0.000 0.295 67 G HA3 0.419 4.378 3.960 -0.001 0.000 0.295 67 G C -2.002 172.936 174.900 0.063 0.000 1.413 67 G CA -0.586 44.471 45.100 -0.071 0.000 0.817 67 G HN 0.305 nan 8.290 nan 0.000 0.546 68 H N -2.850 116.243 119.070 0.038 0.000 3.017 68 H HA 0.815 5.370 4.556 -0.001 0.000 0.346 68 H C -1.854 173.593 175.328 0.199 0.000 1.286 68 H CA -1.126 55.003 56.048 0.135 0.000 1.120 68 H CB 2.000 31.868 29.762 0.177 0.000 1.860 68 H HN 1.123 nan 8.280 nan 0.000 0.542 69 V N 1.721 121.829 119.914 0.323 0.000 2.656 69 V HA 0.480 4.600 4.120 -0.001 0.000 0.307 69 V C -1.757 174.631 176.094 0.491 0.000 1.051 69 V CA -0.604 61.882 62.300 0.309 0.000 0.893 69 V CB 1.641 33.610 31.823 0.244 0.000 0.999 69 V HN 0.884 nan 8.190 nan 0.000 0.426 70 W N 8.151 129.571 121.300 0.201 0.000 2.361 70 W HA 0.743 5.402 4.660 -0.001 0.000 0.314 70 W C -1.232 175.247 176.519 -0.066 0.000 1.041 70 W CA -1.806 55.498 57.345 -0.070 0.000 1.241 70 W CB 1.065 30.578 29.460 0.087 0.000 1.279 70 W HN 0.486 nan 8.180 nan 0.000 0.436 71 I N 6.604 127.266 120.570 0.154 0.000 2.441 71 I HA 0.348 4.518 4.170 -0.001 0.000 0.295 71 I C -0.459 175.695 176.117 0.061 0.000 0.994 71 I CA -0.737 60.595 61.300 0.053 0.000 1.144 71 I CB 1.802 39.852 38.000 0.083 0.000 1.314 71 I HN 0.282 nan 8.210 nan 0.000 0.445 72 C N 7.543 126.814 119.300 -0.047 0.000 2.364 72 C HA 0.542 5.002 4.460 -0.001 0.000 0.324 72 C C -0.233 174.737 174.990 -0.033 0.000 1.234 72 C CA -0.588 58.360 59.018 -0.116 0.000 1.417 72 C CB 0.172 27.756 27.740 -0.262 0.000 2.101 72 C HN 0.566 nan 8.230 nan 0.000 0.466 73 I N 5.910 126.498 120.570 0.029 0.000 2.396 73 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 73 I C 0.799 176.890 176.117 -0.043 0.000 1.056 73 I CA 0.906 62.223 61.300 0.027 0.000 1.365 73 I CB 0.725 38.757 38.000 0.053 0.000 1.407 73 I HN 0.844 nan 8.210 nan 0.000 0.509 74 T N 6.577 121.098 114.554 -0.054 0.000 2.645 74 T HA 0.638 4.988 4.350 -0.001 0.000 0.300 74 T C -1.063 173.594 174.700 -0.072 0.000 1.210 74 T CA -0.539 61.515 62.100 -0.076 0.000 1.034 74 T CB 1.068 69.863 68.868 -0.123 0.000 1.537 74 T HN 0.319 nan 8.240 nan 0.000 0.492 75 L N 1.991 123.160 121.223 -0.089 0.000 2.325 75 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 75 L C 0.143 176.911 176.870 -0.169 0.000 1.023 75 L CA -0.912 53.868 54.840 -0.101 0.000 0.811 75 L CB 1.465 43.481 42.059 -0.071 0.000 1.249 75 L HN 0.677 nan 8.230 nan 0.000 0.431 76 D N 0.936 121.224 120.400 -0.187 0.000 2.390 76 D HA -0.009 4.631 4.640 -0.001 0.000 0.249 76 D C 0.926 176.953 176.300 -0.455 0.000 1.144 76 D CA -0.042 53.816 54.000 -0.236 0.000 0.880 76 D CB 1.662 42.363 40.800 -0.164 0.000 1.182 76 D HN 0.710 nan 8.370 nan 0.000 0.451 77 T N 0.254 114.573 114.554 -0.390 0.000 3.072 77 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 77 T C 1.544 175.937 174.700 -0.511 0.000 1.127 77 T CA 0.364 62.176 62.100 -0.481 0.000 1.107 77 T CB 0.256 68.977 68.868 -0.246 0.000 0.910 77 T HN 0.233 nan 8.240 nan 0.000 0.513 78 V N 0.759 120.459 119.914 -0.358 0.000 3.013 78 V HA 0.153 4.272 4.120 -0.001 0.000 0.238 78 V C 1.852 177.944 176.094 -0.003 0.000 1.161 78 V CA 0.656 62.882 62.300 -0.125 0.000 1.170 78 V CB 0.311 32.104 31.823 -0.051 0.000 0.917 78 V HN 0.322 nan 8.190 nan 0.000 0.478 79 D N -1.206 119.150 120.400 -0.073 0.000 2.367 79 D HA 0.084 4.724 4.640 -0.001 0.000 0.207 79 D C 0.139 176.538 176.300 0.165 0.000 1.034 79 D CA 0.019 54.060 54.000 0.069 0.000 0.861 79 D CB 0.226 41.029 40.800 0.006 0.000 0.943 79 D HN 0.456 nan 8.370 nan 0.000 0.515 80 Y N -0.428 119.857 120.300 -0.025 0.000 3.305 80 Y HA -0.263 4.287 4.550 -0.001 0.000 0.212 80 Y C 0.198 176.082 175.900 -0.026 0.000 1.248 80 Y CA -0.099 57.986 58.100 -0.026 0.000 1.359 80 Y CB -2.186 36.260 38.460 -0.023 0.000 1.407 80 Y HN -0.105 nan 8.280 nan 0.000 0.572 81 V N -2.885 117.042 119.914 0.023 0.000 2.960 81 V HA 0.565 4.684 4.120 -0.001 0.000 0.315 81 V C 0.315 176.395 176.094 -0.024 0.000 1.087 81 V CA -2.084 60.221 62.300 0.008 0.000 0.982 81 V CB 2.143 33.965 31.823 -0.002 0.000 1.039 81 V HN 0.149 nan 8.190 nan 0.000 0.437 82 K N 2.162 122.548 120.400 -0.024 0.000 2.448 82 K HA 0.467 4.786 4.320 -0.001 0.000 0.278 82 K C -0.478 176.098 176.600 -0.040 0.000 1.009 82 K CA -0.027 56.239 56.287 -0.036 0.000 0.995 82 K CB 0.316 32.791 32.500 -0.041 0.000 0.917 82 K HN 0.838 nan 8.250 nan 0.000 0.481 83 I N -0.508 120.039 120.570 -0.039 0.000 3.074 83 I HA 0.620 4.790 4.170 -0.001 0.000 0.310 83 I C -1.238 174.878 176.117 -0.002 0.000 1.153 83 I CA -1.253 60.033 61.300 -0.024 0.000 0.993 83 I CB 2.341 40.326 38.000 -0.024 0.000 1.237 83 I HN 0.519 nan 8.210 nan 0.000 0.443 84 A N 2.893 125.728 122.820 0.024 0.000 2.271 84 A HA 0.563 4.883 4.320 -0.001 0.000 0.317 84 A C -1.472 176.130 177.584 0.030 0.000 1.245 84 A CA -0.367 51.707 52.037 0.063 0.000 0.857 84 A CB 0.334 19.411 19.000 0.128 0.000 1.175 84 A HN 0.715 nan 8.150 nan 0.000 0.512 85 Y N 3.995 124.188 120.300 -0.177 0.000 2.326 85 Y HA 0.488 5.038 4.550 -0.001 0.000 0.337 85 Y C -0.243 175.431 175.900 -0.376 0.000 1.023 85 Y CA -0.856 57.058 58.100 -0.310 0.000 1.143 85 Y CB 0.848 39.022 38.460 -0.477 0.000 1.183 85 Y HN 0.504 nan 8.280 nan 0.000 0.485 86 I N 8.414 128.548 120.570 -0.728 0.000 2.291 86 I HA 0.006 4.176 4.170 -0.001 0.000 0.290 86 I C 0.180 175.917 176.117 -0.633 0.000 1.050 86 I CA -0.016 60.996 61.300 -0.479 0.000 1.245 86 I CB 0.154 37.992 38.000 -0.271 0.000 1.405 86 I HN 0.905 nan 8.210 nan 0.000 0.478 87 Y N 2.938 123.009 120.300 -0.382 0.000 2.263 87 Y HA -0.112 4.438 4.550 -0.001 0.000 0.292 87 Y C 0.903 176.710 175.900 -0.155 0.000 1.130 87 Y CA 0.860 58.738 58.100 -0.370 0.000 1.179 87 Y CB 0.414 38.296 38.460 -0.964 0.000 0.998 87 Y HN 0.508 nan 8.280 nan 0.000 0.532 88 D N -0.970 119.525 120.400 0.158 0.000 2.803 88 D HA 0.324 4.964 4.640 -0.001 0.000 0.218 88 D C -1.772 174.599 176.300 0.119 0.000 1.245 88 D CA -0.519 53.612 54.000 0.219 0.000 0.821 88 D CB 1.820 42.940 40.800 0.534 0.000 1.626 88 D HN 0.003 nan 8.370 nan 0.000 0.487 89 I N 1.626 122.194 120.570 -0.003 0.000 2.548 89 I HA 0.441 4.611 4.170 -0.001 0.000 0.287 89 I C -1.519 174.479 176.117 -0.197 0.000 1.103 89 I CA -0.224 61.009 61.300 -0.112 0.000 1.049 89 I CB 1.281 39.281 38.000 0.000 0.000 1.232 89 I HN 0.253 nan 8.210 nan 0.000 0.429 90 E N 5.816 125.811 120.200 -0.342 0.000 2.292 90 E HA 0.606 4.955 4.350 -0.001 0.000 0.272 90 E C -1.606 174.868 176.600 -0.210 0.000 0.881 90 E CA -0.772 55.493 56.400 -0.225 0.000 0.754 90 E CB 3.024 32.664 29.700 -0.099 0.000 1.201 90 E HN 0.309 nan 8.360 nan 0.000 0.425 91 V N 2.620 122.420 119.914 -0.190 0.000 2.656 91 V HA 0.293 4.412 4.120 -0.001 0.000 0.307 91 V C 0.038 175.988 176.094 -0.240 0.000 1.051 91 V CA -1.041 61.124 62.300 -0.226 0.000 0.893 91 V CB 1.771 33.441 31.823 -0.255 0.000 0.999 91 V HN 0.593 nan 8.190 nan 0.000 0.426 92 V N 2.707 122.416 119.914 -0.342 0.000 2.843 92 V HA 0.197 4.316 4.120 -0.001 0.000 0.305 92 V C 1.533 177.340 176.094 -0.478 0.000 1.065 92 V CA 0.164 62.203 62.300 -0.435 0.000 1.116 92 V CB 0.124 31.529 31.823 -0.698 0.000 0.968 92 V HN 1.001 nan 8.190 nan 0.000 0.487 93 K N 3.909 124.132 120.400 -0.295 0.000 2.113 93 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 93 K C 1.682 178.232 176.600 -0.084 0.000 1.047 93 K CA 2.157 58.368 56.287 -0.127 0.000 0.928 93 K CB -0.376 32.132 32.500 0.012 0.000 0.716 93 K HN 0.935 nan 8.250 nan 0.000 0.446 94 W N 0.075 121.365 121.300 -0.016 0.000 3.047 94 W HA 0.368 5.027 4.660 -0.001 0.000 0.250 94 W C 0.966 177.472 176.519 -0.021 0.000 1.314 94 W CA 0.189 57.525 57.345 -0.015 0.000 1.540 94 W CB -0.185 29.270 29.460 -0.008 0.000 1.127 94 W HN 0.134 nan 8.180 nan 0.000 0.679 95 A N 1.078 123.688 122.820 -0.349 0.000 2.430 95 A HA 0.268 4.588 4.320 -0.001 0.000 0.243 95 A C 0.865 178.331 177.584 -0.196 0.000 1.254 95 A CA -0.520 51.355 52.037 -0.271 0.000 0.914 95 A CB -0.280 18.397 19.000 -0.538 0.000 0.998 95 A HN 0.091 nan 8.150 nan 0.000 0.515 96 R N -0.775 119.631 120.500 -0.156 0.000 2.594 96 R HA 0.415 4.754 4.340 -0.001 0.000 0.272 96 R C 1.142 177.405 176.300 -0.061 0.000 1.074 96 R CA 0.956 56.980 56.100 -0.126 0.000 1.105 96 R CB 0.336 30.563 30.300 -0.121 0.000 1.008 96 R HN 0.616 nan 8.270 nan 0.000 0.472 97 G N 1.802 110.571 108.800 -0.051 0.000 2.132 97 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.234 97 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.234 97 G C 0.061 174.969 174.900 0.014 0.000 0.989 97 G CA -0.361 44.735 45.100 -0.007 0.000 0.676 97 G HN 0.448 nan 8.290 nan 0.000 0.522 98 L N 0.167 121.389 121.223 -0.001 0.000 2.857 98 L HA 0.551 4.890 4.340 -0.001 0.000 0.249 98 L C 1.953 178.862 176.870 0.066 0.000 1.172 98 L CA 1.100 55.963 54.840 0.039 0.000 0.980 98 L CB 0.595 42.673 42.059 0.031 0.000 1.299 98 L HN 1.125 nan 8.230 nan 0.000 0.535 99 G N -0.118 108.712 108.800 0.050 0.000 2.168 99 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 99 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 99 G C 1.120 176.061 174.900 0.069 0.000 0.997 99 G CA 0.823 45.977 45.100 0.090 0.000 0.708 99 G HN 0.396 nan 8.290 nan 0.000 0.520 100 I N 0.495 121.021 120.570 -0.074 0.000 2.252 100 I HA -0.013 4.157 4.170 -0.001 0.000 0.245 100 I C 2.994 179.064 176.117 -0.079 0.000 1.102 100 I CA 1.552 62.713 61.300 -0.232 0.000 1.385 100 I CB -0.483 37.212 38.000 -0.508 0.000 1.064 100 I HN 0.266 nan 8.210 nan 0.000 0.414 101 G N -0.339 108.430 108.800 -0.053 0.000 2.440 101 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 101 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 101 G C 1.784 176.845 174.900 0.269 0.000 1.154 101 G CA 1.113 46.221 45.100 0.013 0.000 0.767 101 G HN 0.355 nan 8.290 nan 0.000 0.552 102 S N 0.564 116.474 115.700 0.349 0.000 2.368 102 S HA 0.000 4.470 4.470 -0.001 0.000 0.225 102 S C 2.729 177.404 174.600 0.125 0.000 1.030 102 S CA 1.667 60.021 58.200 0.256 0.000 0.999 102 S CB -0.436 62.859 63.200 0.159 0.000 0.844 102 S HN 0.561 nan 8.310 nan 0.000 0.459 103 A N 1.016 123.907 122.820 0.119 0.000 1.930 103 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 103 A C 2.167 179.788 177.584 0.062 0.000 1.175 103 A CA 1.157 53.255 52.037 0.101 0.000 0.627 103 A CB -0.685 18.431 19.000 0.192 0.000 0.815 103 A HN 0.549 nan 8.150 nan 0.000 0.443 104 L N -1.134 120.131 121.223 0.071 0.000 2.046 104 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 104 L C 2.533 179.440 176.870 0.063 0.000 1.077 104 L CA 1.152 56.023 54.840 0.052 0.000 0.747 104 L CB -0.443 41.656 42.059 0.066 0.000 0.896 104 L HN 0.443 nan 8.230 nan 0.000 0.432 105 L N -0.246 121.051 121.223 0.123 0.000 2.046 105 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 105 L C 2.703 179.629 176.870 0.093 0.000 1.077 105 L CA 1.645 56.573 54.840 0.147 0.000 0.747 105 L CB -0.527 41.653 42.059 0.201 0.000 0.896 105 L HN 0.091 nan 8.230 nan 0.000 0.432 106 R N -0.890 119.638 120.500 0.046 0.000 2.081 106 R HA -0.189 4.150 4.340 -0.001 0.000 0.235 106 R C 2.483 178.771 176.300 -0.021 0.000 1.131 106 R CA 1.572 57.681 56.100 0.016 0.000 0.960 106 R CB -0.450 29.850 30.300 -0.001 0.000 0.856 106 R HN 0.212 nan 8.270 nan 0.000 0.436 107 K N 0.417 120.753 120.400 -0.107 0.000 2.057 107 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 107 K C 2.090 178.556 176.600 -0.224 0.000 1.049 107 K CA 1.193 57.293 56.287 -0.312 0.000 0.931 107 K CB -0.487 31.611 32.500 -0.671 0.000 0.714 107 K HN 0.416 nan 8.250 nan 0.000 0.440 108 A N 0.924 123.721 122.820 -0.039 0.000 1.883 108 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 108 A C 2.171 179.917 177.584 0.270 0.000 1.186 108 A CA 2.080 54.260 52.037 0.237 0.000 0.624 108 A CB -0.610 18.532 19.000 0.237 0.000 0.822 108 A HN 0.704 nan 8.150 nan 0.000 0.444 109 E N -0.379 119.922 120.200 0.168 0.000 2.085 109 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 109 E C 2.033 178.704 176.600 0.118 0.000 0.994 109 E CA 1.448 57.928 56.400 0.134 0.000 0.801 109 E CB -0.202 29.554 29.700 0.093 0.000 0.743 109 E HN 0.754 nan 8.360 nan 0.000 0.453 110 E N -0.003 120.260 120.200 0.105 0.000 2.051 110 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 110 E C 1.702 178.406 176.600 0.173 0.000 0.991 110 E CA 1.095 57.553 56.400 0.097 0.000 0.799 110 E CB -0.199 29.535 29.700 0.057 0.000 0.748 110 E HN 0.342 nan 8.360 nan 0.000 0.449 111 W N 1.335 122.693 121.300 0.096 0.000 2.381 111 W HA -0.144 4.516 4.660 -0.001 0.000 0.301 111 W C 2.368 178.962 176.519 0.125 0.000 1.205 111 W CA 1.909 59.363 57.345 0.181 0.000 1.285 111 W CB -0.299 29.402 29.460 0.402 0.000 1.133 111 W HN 0.039 nan 8.180 nan 0.000 0.521 112 A N 0.518 123.507 122.820 0.281 0.000 1.892 112 A HA -0.297 4.023 4.320 -0.001 0.000 0.218 112 A C 1.995 179.519 177.584 -0.099 0.000 1.188 112 A CA 2.291 54.362 52.037 0.057 0.000 0.631 112 A CB -1.042 18.049 19.000 0.151 0.000 0.822 112 A HN 0.382 nan 8.150 nan 0.000 0.447 113 K N -0.375 120.000 120.400 -0.041 0.000 2.063 113 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 113 K C 1.963 178.493 176.600 -0.116 0.000 1.048 113 K CA 1.755 58.004 56.287 -0.064 0.000 0.928 113 K CB -0.191 32.292 32.500 -0.027 0.000 0.713 113 K HN 0.656 nan 8.250 nan 0.000 0.442 114 E N -0.199 119.910 120.200 -0.152 0.000 2.118 114 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 114 E C 1.822 178.256 176.600 -0.275 0.000 0.992 114 E CA 0.817 57.101 56.400 -0.193 0.000 0.804 114 E CB 0.096 29.667 29.700 -0.215 0.000 0.741 114 E HN 0.175 nan 8.360 nan 0.000 0.458 115 R N -0.583 119.662 120.500 -0.426 0.000 2.299 115 R HA 0.031 4.371 4.340 -0.001 0.000 0.197 115 R C 1.245 177.407 176.300 -0.230 0.000 0.971 115 R CA 0.819 56.670 56.100 -0.416 0.000 1.030 115 R CB 0.413 30.317 30.300 -0.660 0.000 0.932 115 R HN 0.339 nan 8.270 nan 0.000 0.477 116 G N 0.330 109.027 108.800 -0.172 0.000 2.141 116 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.231 116 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.231 116 G C 0.281 175.127 174.900 -0.090 0.000 0.984 116 G CA 0.136 45.170 45.100 -0.109 0.000 0.660 116 G HN 0.562 nan 8.290 nan 0.000 0.525 117 A N -0.239 122.521 122.820 -0.099 0.000 2.445 117 A HA 0.637 4.956 4.320 -0.001 0.000 0.242 117 A C 1.340 178.892 177.584 -0.052 0.000 1.075 117 A CA 0.758 52.756 52.037 -0.065 0.000 0.777 117 A CB 0.432 19.403 19.000 -0.048 0.000 1.013 117 A HN 0.202 nan 8.150 nan 0.000 0.493 118 K N 0.701 121.074 120.400 -0.045 0.000 2.354 118 K HA 0.174 4.494 4.320 -0.001 0.000 0.194 118 K C -0.109 176.461 176.600 -0.051 0.000 1.038 118 K CA 0.857 57.117 56.287 -0.044 0.000 1.052 118 K CB 0.304 32.782 32.500 -0.037 0.000 0.861 118 K HN 0.712 nan 8.250 nan 0.000 0.535 119 K N 0.529 120.901 120.400 -0.048 0.000 2.551 119 K HA 0.431 4.751 4.320 -0.001 0.000 0.269 119 K C -1.026 175.553 176.600 -0.036 0.000 0.949 119 K CA -0.791 55.460 56.287 -0.059 0.000 0.849 119 K CB 2.043 34.510 32.500 -0.055 0.000 1.411 119 K HN -0.211 nan 8.250 nan 0.000 0.432 120 I N 1.523 122.066 120.570 -0.046 0.000 2.359 120 I HA 0.318 4.487 4.170 -0.001 0.000 0.294 120 I C -0.566 175.575 176.117 0.041 0.000 0.987 120 I CA -0.720 60.595 61.300 0.025 0.000 1.225 120 I CB 1.646 39.715 38.000 0.116 0.000 1.366 120 I HN 0.163 nan 8.210 nan 0.000 0.466 121 V N 6.843 126.758 119.914 0.002 0.000 2.656 121 V HA 0.721 4.841 4.120 -0.001 0.000 0.307 121 V C -0.433 175.464 176.094 -0.328 0.000 1.051 121 V CA -0.619 61.661 62.300 -0.035 0.000 0.893 121 V CB 1.844 33.715 31.823 0.080 0.000 0.999 121 V HN 0.632 nan 8.190 nan 0.000 0.426 122 L N 1.418 122.428 121.223 -0.355 0.000 2.600 122 L HA 0.763 5.102 4.340 -0.001 0.000 0.257 122 L C -0.723 175.926 176.870 -0.367 0.000 1.048 122 L CA -0.966 53.482 54.840 -0.654 0.000 0.869 122 L CB 1.991 43.655 42.059 -0.658 0.000 1.482 122 L HN 0.636 nan 8.230 nan 0.000 0.408 123 R N 0.931 121.245 120.500 -0.310 0.000 2.346 123 R HA 0.881 5.221 4.340 -0.001 0.000 0.311 123 R C -1.768 174.417 176.300 -0.191 0.000 0.983 123 R CA -0.569 55.448 56.100 -0.138 0.000 0.880 123 R CB 1.732 32.035 30.300 0.006 0.000 1.100 123 R HN 0.658 nan 8.270 nan 0.000 0.453 124 V N 3.653 123.477 119.914 -0.150 0.000 2.656 124 V HA 0.263 4.383 4.120 -0.001 0.000 0.307 124 V C -0.507 175.556 176.094 -0.053 0.000 1.051 124 V CA -1.091 61.143 62.300 -0.110 0.000 0.893 124 V CB 1.849 33.619 31.823 -0.087 0.000 0.999 124 V HN 0.787 nan 8.190 nan 0.000 0.426 125 E N 2.418 122.587 120.200 -0.052 0.000 2.392 125 E HA 0.184 4.534 4.350 -0.001 0.000 0.264 125 E C 0.931 177.529 176.600 -0.003 0.000 1.024 125 E CA -0.013 56.369 56.400 -0.031 0.000 0.903 125 E CB 1.466 31.135 29.700 -0.052 0.000 0.963 125 E HN 0.672 nan 8.360 nan 0.000 0.432 126 I N 1.318 121.893 120.570 0.008 0.000 2.394 126 I HA -0.214 3.955 4.170 -0.001 0.000 0.251 126 I C 0.597 176.729 176.117 0.024 0.000 1.136 126 I CA 1.181 62.492 61.300 0.017 0.000 1.425 126 I CB 0.390 38.401 38.000 0.018 0.000 1.079 126 I HN 0.257 nan 8.210 nan 0.000 0.425 127 D N 0.346 120.762 120.400 0.025 0.000 2.402 127 D HA 0.046 4.686 4.640 -0.001 0.000 0.216 127 D C 0.087 176.406 176.300 0.032 0.000 1.128 127 D CA -0.018 54.000 54.000 0.030 0.000 0.833 127 D CB -0.267 40.550 40.800 0.029 0.000 0.971 127 D HN 0.212 nan 8.370 nan 0.000 0.503 128 N N 2.009 120.725 118.700 0.027 0.000 2.483 128 N HA 0.004 4.743 4.740 -0.001 0.000 0.264 128 N C -1.681 173.850 175.510 0.036 0.000 1.197 128 N CA -1.168 51.897 53.050 0.024 0.000 0.927 128 N CB 1.701 40.187 38.487 -0.002 0.000 1.065 128 N HN -0.160 nan 8.380 nan 0.000 0.461 129 P HA -0.054 nan 4.420 nan 0.000 0.221 129 P C 0.688 178.019 177.300 0.051 0.000 1.145 129 P CA 0.960 64.081 63.100 0.035 0.000 0.795 129 P CB 0.088 31.799 31.700 0.017 0.000 0.775 130 A N -0.475 122.365 122.820 0.033 0.000 2.076 130 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 130 A C 2.238 179.963 177.584 0.234 0.000 1.160 130 A CA 1.417 53.492 52.037 0.064 0.000 0.653 130 A CB -1.660 17.355 19.000 0.025 0.000 0.801 130 A HN 0.056 nan 8.150 nan 0.000 0.455 131 V N 0.106 120.134 119.914 0.191 0.000 2.282 131 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 131 V C 3.186 179.399 176.094 0.197 0.000 1.057 131 V CA 2.857 65.278 62.300 0.202 0.000 1.032 131 V CB -1.207 30.683 31.823 0.112 0.000 0.645 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 K N -1.271 119.216 120.400 0.144 0.000 2.148 132 K HA -0.271 4.049 4.320 -0.001 0.000 0.204 132 K C 1.763 178.433 176.600 0.115 0.000 1.050 132 K CA 1.659 58.014 56.287 0.112 0.000 0.942 132 K CB -1.351 31.200 32.500 0.084 0.000 0.724 132 K HN 0.721 nan 8.250 nan 0.000 0.446 133 W N 0.060 121.309 121.300 -0.086 0.000 2.358 133 W HA -0.160 4.500 4.660 -0.001 0.000 0.303 133 W C 1.937 178.304 176.519 -0.253 0.000 1.208 133 W CA 1.822 59.044 57.345 -0.205 0.000 1.274 133 W CB -0.091 29.167 29.460 -0.337 0.000 1.138 133 W HN 0.426 nan 8.180 nan 0.000 0.515 134 Y N 0.334 120.701 120.300 0.111 0.000 2.220 134 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 134 Y C 2.415 178.328 175.900 0.023 0.000 1.129 134 Y CA 1.902 59.948 58.100 -0.090 0.000 1.161 134 Y CB -0.790 37.569 38.460 -0.168 0.000 0.997 134 Y HN -0.028 nan 8.280 nan 0.000 0.522 135 E N 0.349 120.662 120.200 0.188 0.000 2.118 135 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 135 E C 1.848 178.480 176.600 0.054 0.000 0.992 135 E CA 1.459 57.938 56.400 0.131 0.000 0.804 135 E CB -0.172 29.585 29.700 0.095 0.000 0.741 135 E HN 0.581 nan 8.360 nan 0.000 0.458 136 E N 0.250 120.436 120.200 -0.024 0.000 2.204 136 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 136 E C 1.472 178.011 176.600 -0.102 0.000 0.990 136 E CA 0.681 57.029 56.400 -0.087 0.000 0.821 136 E CB 0.050 29.651 29.700 -0.165 0.000 0.750 136 E HN 0.112 nan 8.360 nan 0.000 0.477 137 R N -1.029 119.422 120.500 -0.082 0.000 2.427 137 R HA 0.138 4.478 4.340 -0.001 0.000 0.262 137 R C 0.745 177.092 176.300 0.078 0.000 0.943 137 R CA 0.444 56.520 56.100 -0.041 0.000 1.081 137 R CB 1.044 31.268 30.300 -0.127 0.000 1.166 137 R HN 0.198 nan 8.270 nan 0.000 0.534 138 G N -0.206 108.630 108.800 0.060 0.000 2.179 138 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 138 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 138 G C -0.382 174.461 174.900 -0.095 0.000 0.990 138 G CA -0.539 44.535 45.100 -0.045 0.000 0.646 138 G HN 0.216 nan 8.290 nan 0.000 0.517 139 Y N 1.259 121.561 120.300 0.003 0.000 2.304 139 Y HA 0.577 5.127 4.550 -0.001 0.000 0.328 139 Y C 0.736 176.641 175.900 0.008 0.000 1.123 139 Y CA -0.376 57.730 58.100 0.011 0.000 1.218 139 Y CB 1.458 39.946 38.460 0.046 0.000 1.207 139 Y HN 0.039 nan 8.280 nan 0.000 0.495 140 K N 0.988 121.453 120.400 0.107 0.000 2.378 140 K HA 0.810 5.129 4.320 -0.001 0.000 0.252 140 K C -0.601 176.032 176.600 0.055 0.000 0.931 140 K CA -0.962 55.364 56.287 0.064 0.000 0.794 140 K CB 1.866 34.376 32.500 0.018 0.000 1.181 140 K HN 0.816 nan 8.250 nan 0.000 0.425 141 A N 2.383 125.230 122.820 0.045 0.000 2.491 141 A HA 0.209 4.529 4.320 -0.001 0.000 0.261 141 A C 0.955 178.548 177.584 0.016 0.000 1.101 141 A CA 0.156 52.209 52.037 0.028 0.000 0.772 141 A CB 0.042 19.057 19.000 0.026 0.000 1.043 141 A HN 0.731 nan 8.150 nan 0.000 0.501 142 R N 1.377 121.883 120.500 0.009 0.000 2.250 142 R HA 0.384 4.723 4.340 -0.001 0.000 0.194 142 R C 0.405 176.705 176.300 0.001 0.000 0.927 142 R CA 1.144 57.246 56.100 0.002 0.000 1.052 142 R CB 0.378 30.675 30.300 -0.003 0.000 1.055 142 R HN 0.840 nan 8.270 nan 0.000 0.537 143 A N 0.675 123.496 122.820 0.002 0.000 2.602 143 A HA 0.669 4.988 4.320 -0.001 0.000 0.290 143 A C -1.526 176.060 177.584 0.002 0.000 1.114 143 A CA -0.661 51.376 52.037 0.000 0.000 0.683 143 A CB 1.191 20.188 19.000 -0.005 0.000 1.281 143 A HN 0.052 nan 8.150 nan 0.000 0.416 144 L N 1.155 122.380 121.223 0.003 0.000 2.346 144 L HA 0.513 4.853 4.340 -0.001 0.000 0.276 144 L C -0.851 176.022 176.870 0.005 0.000 1.006 144 L CA -0.826 54.017 54.840 0.006 0.000 0.817 144 L CB 1.705 43.769 42.059 0.008 0.000 1.272 144 L HN 0.485 nan 8.230 nan 0.000 0.421 145 I N 4.149 124.723 120.570 0.008 0.000 2.291 145 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 145 I C 0.099 176.225 176.117 0.014 0.000 1.064 145 I CA -0.179 61.127 61.300 0.009 0.000 1.269 145 I CB 1.023 39.030 38.000 0.012 0.000 1.418 145 I HN 0.495 nan 8.210 nan 0.000 0.485 146 M N 6.322 125.930 119.600 0.013 0.000 2.318 146 M HA 0.447 4.927 4.480 -0.001 0.000 0.347 146 M C -0.012 176.302 176.300 0.022 0.000 1.175 146 M CA -0.300 55.011 55.300 0.018 0.000 1.075 146 M CB 1.195 33.804 32.600 0.014 0.000 1.614 146 M HN 0.422 nan 8.290 nan 0.000 0.456 147 E N 1.447 121.666 120.200 0.031 0.000 2.314 147 E HA 0.502 4.852 4.350 -0.001 0.000 0.272 147 E C -1.190 175.436 176.600 0.044 0.000 0.884 147 E CA -0.864 55.560 56.400 0.040 0.000 0.753 147 E CB 3.410 33.144 29.700 0.056 0.000 1.213 147 E HN 0.442 nan 8.360 nan 0.000 0.432 148 K N 3.180 123.607 120.400 0.046 0.000 2.463 148 K HA 0.382 4.702 4.320 -0.001 0.000 0.255 148 K C -2.464 174.176 176.600 0.066 0.000 0.942 148 K CA -1.847 54.469 56.287 0.048 0.000 0.814 148 K CB 1.225 33.746 32.500 0.035 0.000 1.122 148 K HN 0.311 nan 8.250 nan 0.000 0.425 149 P HA 0.251 nan 4.420 nan 0.000 0.275 149 P C -0.559 176.791 177.300 0.083 0.000 1.227 149 P CA -0.339 62.829 63.100 0.113 0.000 0.781 149 P CB 0.649 32.417 31.700 0.114 0.000 0.906 150 I N 0.000 120.623 120.570 0.089 0.000 2.984 150 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 150 I CA 0.000 61.338 61.300 0.064 0.000 1.566 150 I CB 0.000 38.027 38.000 0.045 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494