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 2ahc_1_D DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 H N 4.887 123.949 119.070 -0.014 0.000 2.897 2 H HA 0.364 4.922 4.556 0.003 0.000 0.347 2 H C -1.473 173.850 175.328 -0.008 0.000 1.068 2 H CA -0.267 55.776 56.048 -0.009 0.000 1.426 2 H CB 1.290 31.048 29.762 -0.007 0.000 1.410 2 H HN 0.321 nan 8.280 nan 0.000 0.597 3 P HA -0.088 nan 4.420 nan 0.000 0.229 3 P C 0.687 178.070 177.300 0.139 0.000 1.160 3 P CA 1.263 64.358 63.100 -0.010 0.000 0.777 3 P CB 0.190 31.832 31.700 -0.097 0.000 0.814 4 A N 0.424 123.500 122.820 0.426 0.000 1.929 4 A HA -0.073 4.249 4.320 0.003 0.000 0.216 4 A C 2.272 179.929 177.584 0.121 0.000 1.176 4 A CA 0.981 53.159 52.037 0.236 0.000 0.628 4 A CB -1.289 17.813 19.000 0.169 0.000 0.816 4 A HN 0.055 nan 8.150 nan 0.000 0.444 5 L N -0.152 121.150 121.223 0.131 0.000 2.093 5 L HA -0.110 4.232 4.340 0.003 0.000 0.208 5 L C 2.635 179.538 176.870 0.055 0.000 1.085 5 L CA 2.246 57.121 54.840 0.059 0.000 0.755 5 L CB -1.859 40.228 42.059 0.048 0.000 0.904 5 L HN 0.360 nan 8.230 nan 0.000 0.435 6 T N -0.725 113.866 114.554 0.063 0.000 2.684 6 T HA -0.269 4.082 4.350 0.003 0.000 0.267 6 T C 1.815 176.534 174.700 0.030 0.000 1.036 6 T CA 1.746 63.868 62.100 0.036 0.000 1.148 6 T CB -0.070 68.812 68.868 0.022 0.000 0.863 6 T HN 0.205 nan 8.240 nan 0.000 0.436 7 Q N 0.880 120.701 119.800 0.034 0.000 2.084 7 Q HA 0.003 4.344 4.340 0.003 0.000 0.202 7 Q C 2.127 178.145 176.000 0.029 0.000 0.978 7 Q CA 1.308 57.122 55.803 0.019 0.000 0.844 7 Q CB -0.735 28.013 28.738 0.015 0.000 0.898 7 Q HN 0.578 nan 8.270 nan 0.000 0.426 8 L N 0.270 121.522 121.223 0.047 0.000 2.012 8 L HA -0.201 4.141 4.340 0.003 0.000 0.210 8 L C 1.864 178.799 176.870 0.107 0.000 1.073 8 L CA 1.682 56.566 54.840 0.074 0.000 0.748 8 L CB -0.209 41.883 42.059 0.055 0.000 0.891 8 L HN 0.235 nan 8.230 nan 0.000 0.431 9 R N -0.061 120.484 120.500 0.075 0.000 2.339 9 R HA 0.035 4.377 4.340 0.003 0.000 0.199 9 R C 1.822 178.169 176.300 0.078 0.000 1.018 9 R CA 0.799 56.950 56.100 0.085 0.000 1.036 9 R CB -0.521 29.806 30.300 0.044 0.000 0.899 9 R HN 0.462 nan 8.270 nan 0.000 0.473 10 A N 1.440 124.288 122.820 0.047 0.000 1.975 10 A HA 0.084 4.406 4.320 0.003 0.000 0.215 10 A C 0.912 178.481 177.584 -0.025 0.000 1.170 10 A CA 0.112 52.154 52.037 0.009 0.000 0.656 10 A CB -0.066 18.927 19.000 -0.013 0.000 0.821 10 A HN 0.085 nan 8.150 nan 0.000 0.449 11 L N 0.102 121.293 121.223 -0.053 0.000 2.499 11 L HA 0.232 4.574 4.340 0.003 0.000 0.281 11 L C 0.648 177.336 176.870 -0.303 0.000 1.234 11 L CA 0.530 55.218 54.840 -0.254 0.000 0.839 11 L CB 0.012 41.785 42.059 -0.476 0.000 1.104 11 L HN 0.217 nan 8.230 nan 0.000 0.500 12 R N 0.932 121.213 120.500 -0.365 0.000 2.445 12 R HA 0.501 4.842 4.340 0.003 0.000 0.308 12 R C -1.370 174.707 176.300 -0.371 0.000 0.961 12 R CA -0.474 55.507 56.100 -0.198 0.000 0.862 12 R CB 0.792 31.035 30.300 -0.095 0.000 1.144 12 R HN 0.316 nan 8.270 nan 0.000 0.447 13 Y N 0.443 120.765 120.300 0.036 0.000 2.496 13 Y HA 0.693 5.244 4.550 0.003 0.000 0.331 13 Y C 0.447 176.374 175.900 0.045 0.000 1.140 13 Y CA -0.523 57.614 58.100 0.061 0.000 1.166 13 Y CB 2.240 40.752 38.460 0.085 0.000 1.249 13 Y HN 0.516 nan 8.280 nan 0.000 0.479 14 S N -0.077 115.739 115.700 0.194 0.000 2.552 14 S HA 0.347 4.819 4.470 0.003 0.000 0.272 14 S C -0.279 174.397 174.600 0.128 0.000 1.150 14 S CA -0.908 57.361 58.200 0.115 0.000 0.849 14 S CB 1.302 64.545 63.200 0.072 0.000 1.113 14 S HN 0.726 nan 8.310 nan 0.000 0.458 15 K N 0.688 121.132 120.400 0.073 0.000 2.365 15 K HA 0.091 4.413 4.320 0.003 0.000 0.197 15 K C 0.446 177.096 176.600 0.083 0.000 1.042 15 K CA 0.351 56.688 56.287 0.082 0.000 0.987 15 K CB 0.023 32.537 32.500 0.023 0.000 0.779 15 K HN 0.626 nan 8.250 nan 0.000 0.484 16 E N 1.384 121.625 120.200 0.068 0.000 2.383 16 E HA 0.150 4.502 4.350 0.003 0.000 0.264 16 E C -0.764 175.889 176.600 0.087 0.000 1.050 16 E CA 0.018 56.456 56.400 0.064 0.000 0.896 16 E CB 0.541 30.269 29.700 0.047 0.000 0.982 16 E HN 0.024 nan 8.360 nan 0.000 0.424 17 I N 4.838 125.455 120.570 0.079 0.000 2.646 17 I HA 0.313 4.484 4.170 0.003 0.000 0.299 17 I C -1.720 174.445 176.117 0.080 0.000 1.036 17 I CA -2.073 59.283 61.300 0.093 0.000 1.074 17 I CB 2.440 40.481 38.000 0.068 0.000 1.258 17 I HN 0.644 nan 8.210 nan 0.000 0.430 18 P HA 0.214 nan 4.420 nan 0.000 0.272 18 P C -0.007 177.327 177.300 0.057 0.000 1.408 18 P CA -0.026 63.131 63.100 0.096 0.000 0.996 18 P CB 0.553 32.345 31.700 0.152 0.000 1.481 19 A N 0.940 123.768 122.820 0.014 0.000 1.503 19 A HA -0.056 4.266 4.320 0.003 0.000 0.246 19 A C -0.198 177.347 177.584 -0.065 0.000 1.149 19 A CA 0.811 52.824 52.037 -0.041 0.000 0.965 19 A CB -2.076 16.910 19.000 -0.023 0.000 1.056 19 A HN 0.430 nan 8.150 nan 0.000 0.211 20 L N 0.970 122.111 121.223 -0.138 0.000 2.466 20 L HA 0.890 5.231 4.340 0.003 0.000 0.258 20 L C -0.261 176.496 176.870 -0.189 0.000 0.973 20 L CA -0.317 54.443 54.840 -0.134 0.000 0.826 20 L CB 2.085 44.088 42.059 -0.093 0.000 1.372 20 L HN 0.825 nan 8.230 nan 0.000 0.409 21 D N 1.763 122.084 120.400 -0.131 0.000 5.791 21 D HA -0.105 4.537 4.640 0.003 0.000 0.232 21 D C -1.807 174.428 176.300 -0.108 0.000 1.696 21 D CA 0.259 54.182 54.000 -0.128 0.000 1.436 21 D CB 0.501 41.190 40.800 -0.185 0.000 0.597 21 D HN 0.498 nan 8.370 nan 0.000 0.322 22 P HA -0.238 nan 4.420 nan 0.000 0.217 22 P C 0.366 177.628 177.300 -0.062 0.000 1.158 22 P CA 1.653 64.716 63.100 -0.061 0.000 0.887 22 P CB 0.113 31.785 31.700 -0.045 0.000 0.792 23 Q N -1.086 118.686 119.800 -0.047 0.000 2.916 23 Q HA 0.354 4.696 4.340 0.003 0.000 0.314 23 Q C 0.615 176.640 176.000 0.043 0.000 1.194 23 Q CA -0.150 55.654 55.803 0.003 0.000 1.079 23 Q CB 0.662 29.430 28.738 0.049 0.000 1.322 23 Q HN 0.125 nan 8.270 nan 0.000 0.500 24 L N -0.904 120.286 121.223 -0.055 0.000 2.692 24 L HA 0.263 4.604 4.340 0.003 0.000 0.175 24 L C 0.792 177.563 176.870 -0.164 0.000 1.112 24 L CA 0.682 55.410 54.840 -0.187 0.000 0.908 24 L CB 0.119 41.939 42.059 -0.397 0.000 1.672 24 L HN 0.429 nan 8.230 nan 0.000 0.500 25 L N 0.833 121.952 121.223 -0.172 0.000 2.450 25 L HA -0.135 4.207 4.340 0.003 0.000 0.224 25 L C 1.454 178.275 176.870 -0.083 0.000 1.149 25 L CA 0.725 55.490 54.840 -0.126 0.000 0.816 25 L CB -0.504 41.492 42.059 -0.106 0.000 0.932 25 L HN 0.411 nan 8.230 nan 0.000 0.449 26 D N -0.714 119.634 120.400 -0.086 0.000 2.178 26 D HA -0.176 4.466 4.640 0.003 0.000 0.202 26 D C 1.771 177.923 176.300 -0.247 0.000 0.974 26 D CA 1.343 55.241 54.000 -0.170 0.000 0.841 26 D CB 0.042 40.709 40.800 -0.223 0.000 0.953 26 D HN 0.405 nan 8.370 nan 0.000 0.478 27 W N 0.495 121.671 121.300 -0.206 0.000 2.588 27 W HA 0.213 4.874 4.660 0.003 0.000 0.277 27 W C 2.292 178.705 176.519 -0.177 0.000 1.221 27 W CA -0.177 57.032 57.345 -0.227 0.000 1.355 27 W CB -0.553 28.625 29.460 -0.469 0.000 1.083 27 W HN -0.134 nan 8.180 nan 0.000 0.581 28 L N 0.021 121.261 121.223 0.028 0.000 2.156 28 L HA -0.076 4.266 4.340 0.003 0.000 0.208 28 L C 1.626 178.571 176.870 0.124 0.000 1.095 28 L CA 1.010 55.908 54.840 0.097 0.000 0.770 28 L CB -0.620 41.459 42.059 0.032 0.000 0.914 28 L HN -0.056 nan 8.230 nan 0.000 0.439 29 L N 0.216 121.473 121.223 0.057 0.000 2.685 29 L HA 0.165 4.507 4.340 0.003 0.000 0.233 29 L C 0.302 177.193 176.870 0.034 0.000 1.173 29 L CA -0.569 54.302 54.840 0.051 0.000 0.961 29 L CB 0.111 42.182 42.059 0.021 0.000 1.217 29 L HN 0.144 nan 8.230 nan 0.000 0.478 30 L N 1.095 122.342 121.223 0.039 0.000 2.499 30 L HA 0.040 4.381 4.340 0.003 0.000 0.273 30 L C 0.406 177.292 176.870 0.025 0.000 1.195 30 L CA 0.468 55.315 54.840 0.012 0.000 0.882 30 L CB 0.425 42.493 42.059 0.015 0.000 1.133 30 L HN 0.036 nan 8.230 nan 0.000 0.483 31 E N 3.721 123.923 120.200 0.002 0.000 1.993 31 E HA 0.412 4.764 4.350 0.003 0.000 0.271 31 E C -1.043 175.556 176.600 -0.001 0.000 1.008 31 E CA 0.030 56.433 56.400 0.005 0.000 0.814 31 E CB 0.275 29.975 29.700 -0.000 0.000 1.098 31 E HN 0.731 nan 8.360 nan 0.000 0.407 32 D N 0.762 121.167 120.400 0.009 0.000 2.926 32 D HA 0.048 4.690 4.640 0.003 0.000 0.321 32 D C -1.352 174.955 176.300 0.012 0.000 1.325 32 D CA -0.262 53.740 54.000 0.003 0.000 0.735 32 D CB 0.016 40.804 40.800 -0.020 0.000 1.291 32 D HN 0.226 nan 8.370 nan 0.000 0.445 33 S N -0.210 115.483 115.700 -0.013 0.000 2.681 33 S HA 0.451 4.923 4.470 0.003 0.000 0.299 33 S C 1.139 175.691 174.600 -0.081 0.000 1.113 33 S CA -0.718 57.464 58.200 -0.029 0.000 1.013 33 S CB 1.221 64.397 63.200 -0.040 0.000 1.076 33 S HN 0.468 nan 8.310 nan 0.000 0.534 34 M N 1.435 120.958 119.600 -0.128 0.000 2.632 34 M HA -0.021 4.461 4.480 0.003 0.000 0.256 34 M C 1.788 177.821 176.300 -0.445 0.000 1.080 34 M CA 0.787 55.949 55.300 -0.230 0.000 1.084 34 M CB -2.143 30.163 32.600 -0.490 0.000 1.439 34 M HN 0.857 nan 8.290 nan 0.000 0.509 35 T N 0.868 115.168 114.554 -0.424 0.000 2.580 35 T HA -0.171 4.180 4.350 0.003 0.000 0.265 35 T C 1.922 176.441 174.700 -0.302 0.000 1.063 35 T CA 1.294 63.127 62.100 -0.445 0.000 1.170 35 T CB -0.122 68.413 68.868 -0.554 0.000 0.863 35 T HN 0.233 nan 8.240 nan 0.000 0.418 36 K N 0.778 120.995 120.400 -0.305 0.000 2.147 36 K HA 0.060 4.381 4.320 0.003 0.000 0.205 36 K C 2.398 178.975 176.600 -0.039 0.000 1.049 36 K CA 0.887 57.068 56.287 -0.176 0.000 0.936 36 K CB -0.406 31.994 32.500 -0.166 0.000 0.722 36 K HN 0.124 nan 8.250 nan 0.000 0.446 37 R N 0.866 121.360 120.500 -0.009 0.000 2.083 37 R HA -0.095 4.247 4.340 0.003 0.000 0.237 37 R C 2.060 178.547 176.300 0.311 0.000 1.137 37 R CA 1.356 57.498 56.100 0.069 0.000 0.951 37 R CB -0.842 29.471 30.300 0.023 0.000 0.851 37 R HN 0.045 nan 8.270 nan 0.000 0.434 38 F N 1.247 121.286 119.950 0.149 0.000 2.069 38 F HA -0.120 4.409 4.527 0.003 0.000 0.298 38 F C 2.235 178.057 175.800 0.037 0.000 1.113 38 F CA 1.632 59.746 58.000 0.191 0.000 1.214 38 F CB -1.063 37.976 39.000 0.065 0.000 0.978 38 F HN 0.211 nan 8.300 nan 0.000 0.474 39 E N -0.275 120.033 120.200 0.180 0.000 2.070 39 E HA -0.279 4.073 4.350 0.003 0.000 0.197 39 E C 2.131 178.766 176.600 0.058 0.000 1.004 39 E CA 1.536 57.971 56.400 0.060 0.000 0.805 39 E CB -0.321 29.376 29.700 -0.004 0.000 0.744 39 E HN 0.501 nan 8.360 nan 0.000 0.451 40 Q N -0.012 119.825 119.800 0.062 0.000 2.297 40 Q HA -0.163 4.179 4.340 0.003 0.000 0.208 40 Q C 1.886 177.928 176.000 0.070 0.000 0.981 40 Q CA 0.709 56.537 55.803 0.042 0.000 0.876 40 Q CB 0.141 28.885 28.738 0.011 0.000 0.921 40 Q HN 0.250 nan 8.270 nan 0.000 0.446 41 Q N -0.929 118.951 119.800 0.133 0.000 2.488 41 Q HA -0.007 4.335 4.340 0.003 0.000 0.211 41 Q C 0.763 176.833 176.000 0.118 0.000 0.967 41 Q CA 1.015 56.925 55.803 0.178 0.000 0.926 41 Q CB 0.628 29.579 28.738 0.354 0.000 0.992 41 Q HN 0.516 nan 8.270 nan 0.000 0.506 42 G N 1.201 110.042 108.800 0.070 0.000 2.270 42 G HA2 -0.190 3.772 3.960 0.003 0.000 0.224 42 G HA3 -0.190 3.772 3.960 0.003 0.000 0.224 42 G C -0.421 174.485 174.900 0.011 0.000 1.079 42 G CA -0.079 45.045 45.100 0.039 0.000 0.807 42 G HN 0.120 nan 8.290 nan 0.000 0.492 43 K N -0.064 120.325 120.400 -0.019 0.000 2.435 43 K HA 0.734 5.056 4.320 0.003 0.000 0.251 43 K C 0.113 176.669 176.600 -0.073 0.000 0.954 43 K CA -0.504 55.732 56.287 -0.085 0.000 0.820 43 K CB 1.465 33.824 32.500 -0.236 0.000 1.292 43 K HN 0.058 nan 8.250 nan 0.000 0.436 44 T N 1.552 116.058 114.554 -0.080 0.000 2.761 44 T HA 0.266 4.618 4.350 0.003 0.000 0.296 44 T C -0.256 174.399 174.700 -0.075 0.000 0.934 44 T CA -0.518 61.548 62.100 -0.058 0.000 1.091 44 T CB 0.313 69.154 68.868 -0.045 0.000 0.896 44 T HN 0.147 nan 8.240 nan 0.000 0.515 45 V N 3.437 123.323 119.914 -0.046 0.000 2.567 45 V HA 0.648 4.769 4.120 0.003 0.000 0.289 45 V C 0.425 176.505 176.094 -0.024 0.000 1.049 45 V CA -0.377 61.907 62.300 -0.026 0.000 0.969 45 V CB 1.734 33.553 31.823 -0.006 0.000 0.995 45 V HN 0.887 nan 8.190 nan 0.000 0.471 46 S N 2.280 117.972 115.700 -0.014 0.000 2.556 46 S HA 0.773 5.244 4.470 0.003 0.000 0.271 46 S C -1.135 173.468 174.600 0.005 0.000 1.135 46 S CA -0.441 57.755 58.200 -0.007 0.000 0.858 46 S CB 1.994 65.185 63.200 -0.015 0.000 1.114 46 S HN 0.443 nan 8.310 nan 0.000 0.468 47 V N 2.187 122.105 119.914 0.007 0.000 2.769 47 V HA 0.691 4.813 4.120 0.003 0.000 0.312 47 V C -0.338 175.761 176.094 0.008 0.000 1.058 47 V CA -0.533 61.773 62.300 0.010 0.000 0.952 47 V CB 2.110 33.942 31.823 0.016 0.000 1.019 47 V HN 0.915 nan 8.190 nan 0.000 0.445 48 T N 4.393 118.947 114.554 -0.000 0.000 2.906 48 T HA 0.377 4.729 4.350 0.003 0.000 0.302 48 T C -0.417 174.277 174.700 -0.011 0.000 1.002 48 T CA -0.320 61.779 62.100 -0.002 0.000 0.988 48 T CB 1.070 69.935 68.868 -0.005 0.000 0.972 48 T HN 0.563 nan 8.240 nan 0.000 0.447 49 M N 5.267 124.868 119.600 0.001 0.000 2.227 49 M HA 0.302 4.783 4.480 0.003 0.000 0.349 49 M C 0.265 176.558 176.300 -0.012 0.000 1.443 49 M CA -0.575 54.723 55.300 -0.004 0.000 1.110 49 M CB -0.220 32.386 32.600 0.009 0.000 1.773 49 M HN 0.503 nan 8.290 nan 0.000 0.463 50 I N 2.918 123.469 120.570 -0.030 0.000 2.729 50 I HA 0.216 4.388 4.170 0.003 0.000 0.256 50 I C 0.607 176.704 176.117 -0.033 0.000 1.115 50 I CA 0.777 62.065 61.300 -0.021 0.000 1.446 50 I CB -0.410 37.566 38.000 -0.040 0.000 1.176 50 I HN 0.701 nan 8.210 nan 0.000 0.446 51 R N 0.871 121.329 120.500 -0.070 0.000 2.560 51 R HA 0.328 4.670 4.340 0.003 0.000 0.267 51 R C -1.430 174.748 176.300 -0.203 0.000 1.150 51 R CA -0.279 55.753 56.100 -0.113 0.000 0.997 51 R CB 1.908 32.143 30.300 -0.108 0.000 1.250 51 R HN 0.031 nan 8.270 nan 0.000 0.433 52 E N 2.278 122.318 120.200 -0.266 0.000 2.260 52 E HA 0.595 4.947 4.350 0.003 0.000 0.266 52 E C -1.220 174.903 176.600 -0.793 0.000 0.887 52 E CA -0.673 55.409 56.400 -0.530 0.000 0.777 52 E CB 2.186 31.751 29.700 -0.225 0.000 1.205 52 E HN 0.877 nan 8.360 nan 0.000 0.414 53 G N 2.217 110.150 108.800 -1.444 0.000 2.328 53 G HA2 0.242 4.204 3.960 0.003 0.000 0.295 53 G HA3 0.242 4.204 3.960 0.003 0.000 0.295 53 G C -1.595 172.785 174.900 -0.868 0.000 1.413 53 G CA -0.972 43.451 45.100 -1.127 0.000 0.817 53 G HN 0.328 nan 8.290 nan 0.000 0.546 54 F N 0.350 120.287 119.950 -0.022 0.000 2.412 54 F HA 0.546 5.074 4.527 0.003 0.000 0.348 54 F C 1.058 176.888 175.800 0.050 0.000 1.102 54 F CA 0.009 58.096 58.000 0.144 0.000 1.196 54 F CB 1.770 40.911 39.000 0.234 0.000 1.144 54 F HN 0.418 nan 8.300 nan 0.000 0.541 55 V N -0.075 120.004 119.914 0.276 0.000 3.007 55 V HA 0.588 4.710 4.120 0.003 0.000 0.311 55 V C -0.714 175.528 176.094 0.246 0.000 1.120 55 V CA -1.149 61.256 62.300 0.174 0.000 0.980 55 V CB 1.781 33.640 31.823 0.060 0.000 1.033 55 V HN 0.752 nan 8.190 nan 0.000 0.429 56 E N 1.292 121.594 120.200 0.170 0.000 2.342 56 E HA 0.295 4.647 4.350 0.003 0.000 0.257 56 E C 0.612 177.295 176.600 0.140 0.000 1.150 56 E CA -0.470 56.041 56.400 0.184 0.000 0.926 56 E CB 0.881 30.648 29.700 0.111 0.000 1.074 56 E HN 0.745 nan 8.360 nan 0.000 0.449 57 Q N 0.755 120.647 119.800 0.154 0.000 2.173 57 Q HA -0.269 4.073 4.340 0.003 0.000 0.208 57 Q C 1.601 177.583 176.000 -0.031 0.000 0.989 57 Q CA 2.135 57.956 55.803 0.030 0.000 0.872 57 Q CB -0.479 28.314 28.738 0.091 0.000 0.909 57 Q HN 0.529 nan 8.270 nan 0.000 0.420 58 N N 0.056 118.760 118.700 0.007 0.000 2.520 58 N HA -0.146 4.596 4.740 0.003 0.000 0.185 58 N C 0.951 176.449 175.510 -0.020 0.000 1.068 58 N CA 0.880 53.927 53.050 -0.005 0.000 0.911 58 N CB 0.021 38.514 38.487 0.010 0.000 0.961 58 N HN 0.270 nan 8.380 nan 0.000 0.446 59 E N 0.003 120.187 120.200 -0.028 0.000 2.472 59 E HA 0.119 4.471 4.350 0.003 0.000 0.196 59 E C 0.381 176.936 176.600 -0.075 0.000 1.033 59 E CA 0.146 56.523 56.400 -0.038 0.000 0.886 59 E CB 0.278 29.965 29.700 -0.022 0.000 0.944 59 E HN 0.691 nan 8.360 nan 0.000 0.492 60 I N -2.199 118.297 120.570 -0.124 0.000 2.976 60 I HA 0.294 4.465 4.170 0.003 0.000 0.328 60 I C -2.209 173.824 176.117 -0.139 0.000 1.396 60 I CA -1.896 59.303 61.300 -0.168 0.000 0.869 60 I CB 1.004 38.808 38.000 -0.327 0.000 2.156 60 I HN -0.255 nan 8.210 nan 0.000 0.595 61 P HA -0.070 nan 4.420 nan 0.000 0.218 61 P C 1.058 178.334 177.300 -0.040 0.000 1.152 61 P CA 1.331 64.400 63.100 -0.052 0.000 0.826 61 P CB 0.386 32.070 31.700 -0.027 0.000 0.790 62 E N 0.454 120.635 120.200 -0.032 0.000 2.208 62 E HA -0.125 4.226 4.350 0.003 0.000 0.193 62 E C 1.798 178.377 176.600 -0.035 0.000 0.988 62 E CA 1.042 57.433 56.400 -0.015 0.000 0.828 62 E CB -0.331 29.375 29.700 0.009 0.000 0.763 62 E HN 0.436 nan 8.360 nan 0.000 0.478 63 E N 0.253 120.413 120.200 -0.067 0.000 2.250 63 E HA -0.016 4.335 4.350 0.003 0.000 0.192 63 E C 1.832 178.392 176.600 -0.067 0.000 0.986 63 E CA -0.095 56.264 56.400 -0.068 0.000 0.849 63 E CB -0.081 29.564 29.700 -0.093 0.000 0.797 63 E HN 0.016 nan 8.360 nan 0.000 0.482 64 L N 2.206 123.364 121.223 -0.108 0.000 1.997 64 L HA -0.134 4.208 4.340 0.003 0.000 0.216 64 L C -0.988 175.879 176.870 -0.004 0.000 1.074 64 L CA 2.023 56.809 54.840 -0.091 0.000 0.763 64 L CB -0.937 41.066 42.059 -0.094 0.000 0.890 64 L HN 0.114 nan 8.230 nan 0.000 0.434 65 P HA -0.108 nan 4.420 nan 0.000 0.239 65 P C 1.146 178.472 177.300 0.042 0.000 1.184 65 P CA 1.193 64.307 63.100 0.024 0.000 0.760 65 P CB -0.041 31.668 31.700 0.015 0.000 0.884 66 L N -1.796 119.460 121.223 0.055 0.000 2.808 66 L HA 0.248 4.590 4.340 0.003 0.000 0.246 66 L C 0.082 177.020 176.870 0.113 0.000 1.153 66 L CA -0.042 54.857 54.840 0.098 0.000 0.956 66 L CB 0.124 42.262 42.059 0.131 0.000 1.270 66 L HN -0.111 nan 8.230 nan 0.000 0.528 67 L N -0.743 120.544 121.223 0.107 0.000 2.376 67 L HA 0.577 4.919 4.340 0.003 0.000 0.258 67 L C -2.412 174.555 176.870 0.162 0.000 1.013 67 L CA -1.810 53.120 54.840 0.149 0.000 0.822 67 L CB 1.142 43.327 42.059 0.210 0.000 1.388 67 L HN -0.260 nan 8.230 nan 0.000 0.413 68 P HA 0.071 nan 4.420 nan 0.000 0.269 68 P C -1.136 176.267 177.300 0.171 0.000 1.209 68 P CA -0.384 62.788 63.100 0.120 0.000 0.776 68 P CB 0.436 32.180 31.700 0.073 0.000 0.876 69 K N 3.442 123.920 120.400 0.130 0.000 2.292 69 K HA 0.233 4.555 4.320 0.003 0.000 0.290 69 K C 0.603 177.260 176.600 0.095 0.000 1.083 69 K CA 0.209 56.590 56.287 0.156 0.000 0.918 69 K CB 0.526 33.087 32.500 0.102 0.000 1.089 69 K HN 0.518 nan 8.250 nan 0.000 0.473 70 E N 0.583 120.839 120.200 0.093 0.000 2.393 70 E HA 0.260 4.611 4.350 0.003 0.000 0.265 70 E C 0.372 176.932 176.600 -0.067 0.000 0.941 70 E CA -0.815 55.524 56.400 -0.101 0.000 0.801 70 E CB 1.324 30.806 29.700 -0.363 0.000 1.313 70 E HN 0.184 nan 8.360 nan 0.000 0.435 71 S N 0.082 115.719 115.700 -0.105 0.000 2.351 71 S HA -0.055 4.417 4.470 0.003 0.000 0.220 71 S C 0.645 175.242 174.600 -0.005 0.000 1.035 71 S CA 1.291 59.463 58.200 -0.046 0.000 1.031 71 S CB 0.068 63.221 63.200 -0.078 0.000 0.928 71 S HN 0.261 nan 8.310 nan 0.000 0.433 72 R N -1.130 119.311 120.500 -0.098 0.000 2.855 72 R HA 0.578 4.920 4.340 0.003 0.000 0.266 72 R C -1.845 174.402 176.300 -0.089 0.000 1.034 72 R CA -0.540 55.601 56.100 0.070 0.000 0.944 72 R CB 1.067 31.405 30.300 0.064 0.000 1.219 72 R HN 0.194 nan 8.270 nan 0.000 0.474 73 Y N -0.810 119.680 120.300 0.317 0.000 2.504 73 Y HA 0.305 4.856 4.550 0.002 0.000 0.344 73 Y C -0.500 175.633 175.900 0.387 0.000 1.023 73 Y CA -0.907 57.380 58.100 0.311 0.000 1.020 73 Y CB 1.816 40.373 38.460 0.162 0.000 1.282 73 Y HN 0.472 nan 8.280 nan 0.000 0.454 74 W N 5.738 127.154 121.300 0.194 0.000 2.322 74 W HA 0.522 5.183 4.660 0.002 0.000 0.307 74 W C -1.668 174.835 176.519 -0.028 0.000 1.220 74 W CA -0.703 56.553 57.345 -0.147 0.000 1.210 74 W CB 1.239 30.523 29.460 -0.294 0.000 1.223 74 W HN 0.537 nan 8.180 nan 0.000 0.511 75 L N 7.707 128.606 121.223 -0.539 0.000 2.313 75 L HA 0.492 4.834 4.340 0.003 0.000 0.283 75 L C -0.746 175.769 176.870 -0.591 0.000 1.013 75 L CA -0.614 53.989 54.840 -0.394 0.000 0.816 75 L CB 1.420 43.321 42.059 -0.262 0.000 1.236 75 L HN 0.529 nan 8.230 nan 0.000 0.419 76 R N 4.292 124.617 120.500 -0.291 0.000 2.451 76 R HA 0.522 4.864 4.340 0.003 0.000 0.307 76 R C -1.282 174.955 176.300 -0.105 0.000 0.965 76 R CA -0.381 55.602 56.100 -0.195 0.000 0.865 76 R CB 1.159 31.456 30.300 -0.005 0.000 1.174 76 R HN 0.785 nan 8.270 nan 0.000 0.455 77 E N 5.134 125.269 120.200 -0.109 0.000 2.210 77 E HA 0.391 4.743 4.350 0.003 0.000 0.266 77 E C -0.776 175.784 176.600 -0.067 0.000 0.883 77 E CA -0.852 55.501 56.400 -0.078 0.000 0.761 77 E CB 1.926 31.579 29.700 -0.079 0.000 1.156 77 E HN 0.523 nan 8.360 nan 0.000 0.412 78 I N -1.111 119.422 120.570 -0.062 0.000 3.279 78 I HA 0.512 4.683 4.170 0.003 0.000 0.315 78 I C -1.673 174.396 176.117 -0.081 0.000 1.225 78 I CA -1.022 60.242 61.300 -0.060 0.000 0.947 78 I CB 1.216 39.200 38.000 -0.026 0.000 1.293 78 I HN 0.389 nan 8.210 nan 0.000 0.468 79 L N 2.226 123.403 121.223 -0.077 0.000 2.342 79 L HA 0.674 5.016 4.340 0.003 0.000 0.271 79 L C -1.357 175.516 176.870 0.006 0.000 1.008 79 L CA -0.946 53.856 54.840 -0.063 0.000 0.818 79 L CB 1.977 43.970 42.059 -0.110 0.000 1.296 79 L HN 0.565 nan 8.230 nan 0.000 0.427 80 L N 1.798 123.065 121.223 0.074 0.000 2.343 80 L HA 0.514 4.855 4.340 0.003 0.000 0.278 80 L C -0.417 176.568 176.870 0.191 0.000 0.996 80 L CA 0.236 55.150 54.840 0.123 0.000 0.831 80 L CB 1.697 43.835 42.059 0.132 0.000 1.232 80 L HN 0.499 nan 8.230 nan 0.000 0.413 81 S N 2.942 118.686 115.700 0.075 0.000 2.638 81 S HA 0.926 5.398 4.470 0.003 0.000 0.298 81 S C -0.574 173.908 174.600 -0.197 0.000 1.111 81 S CA -0.405 57.766 58.200 -0.049 0.000 1.027 81 S CB 1.749 64.920 63.200 -0.048 0.000 1.064 81 S HN 0.829 nan 8.310 nan 0.000 0.525 82 A N 1.606 124.106 122.820 -0.532 0.000 2.340 82 A HA 0.626 4.948 4.320 0.003 0.000 0.297 82 A C -0.601 176.723 177.584 -0.434 0.000 1.195 82 A CA -0.638 50.982 52.037 -0.696 0.000 0.769 82 A CB 0.081 18.046 19.000 -1.725 0.000 1.163 82 A HN 0.774 nan 8.150 nan 0.000 0.472 83 D N 1.845 122.106 120.400 -0.231 0.000 2.751 83 D HA -0.211 4.431 4.640 0.003 0.000 0.233 83 D C 1.250 177.499 176.300 -0.085 0.000 1.149 83 D CA 2.839 56.764 54.000 -0.124 0.000 0.682 83 D CB -1.202 39.541 40.800 -0.095 0.000 1.068 83 D HN 1.970 nan 8.370 nan 0.000 0.429 84 G N -0.606 108.143 108.800 -0.086 0.000 2.241 84 G HA2 -0.340 3.622 3.960 0.003 0.000 0.244 84 G HA3 -0.340 3.622 3.960 0.003 0.000 0.244 84 G C 0.010 174.896 174.900 -0.023 0.000 0.998 84 G CA 0.409 45.485 45.100 -0.041 0.000 0.621 84 G HN 0.495 nan 8.290 nan 0.000 0.519 85 E N 2.024 122.201 120.200 -0.039 0.000 2.167 85 E HA 0.511 4.863 4.350 0.003 0.000 0.284 85 E C -2.629 174.011 176.600 0.066 0.000 1.016 85 E CA -2.055 54.375 56.400 0.051 0.000 0.817 85 E CB 1.251 31.051 29.700 0.166 0.000 1.080 85 E HN 0.188 nan 8.360 nan 0.000 0.397 86 P HA -0.067 nan 4.420 nan 0.000 0.267 86 P C -0.554 176.963 177.300 0.362 0.000 1.205 86 P CA 0.004 63.202 63.100 0.164 0.000 0.765 86 P CB 0.370 32.142 31.700 0.121 0.000 0.828 87 W N 3.515 124.851 121.300 0.059 0.000 2.873 87 W HA 0.401 5.063 4.660 0.003 0.000 0.282 87 W C 0.039 176.664 176.519 0.177 0.000 1.118 87 W CA 0.355 57.717 57.345 0.028 0.000 1.480 87 W CB 0.072 29.381 29.460 -0.252 0.000 0.954 87 W HN 0.163 nan 8.180 nan 0.000 0.591 88 L N -0.146 121.339 121.223 0.436 0.000 2.518 88 L HA 0.819 5.161 4.340 0.003 0.000 0.257 88 L C -1.365 175.567 176.870 0.104 0.000 0.980 88 L CA -0.907 54.089 54.840 0.261 0.000 0.837 88 L CB 1.587 43.860 42.059 0.356 0.000 1.410 88 L HN -0.237 nan 8.230 nan 0.000 0.410 89 A N 1.967 124.788 122.820 0.002 0.000 2.318 89 A HA 0.842 5.164 4.320 0.003 0.000 0.324 89 A C -0.257 177.293 177.584 -0.056 0.000 1.170 89 A CA 0.043 52.057 52.037 -0.039 0.000 0.810 89 A CB 1.253 20.229 19.000 -0.041 0.000 1.198 89 A HN 0.943 nan 8.150 nan 0.000 0.484 90 G N 0.897 109.666 108.800 -0.053 0.000 2.452 90 G HA2 0.599 4.561 3.960 0.003 0.000 0.324 90 G HA3 0.599 4.561 3.960 0.003 0.000 0.324 90 G C -0.619 174.254 174.900 -0.045 0.000 1.214 90 G CA -0.653 44.417 45.100 -0.049 0.000 0.947 90 G HN 0.819 nan 8.290 nan 0.000 0.478 91 R N 1.272 121.748 120.500 -0.040 0.000 2.500 91 R HA 0.515 4.857 4.340 0.003 0.000 0.299 91 R C -1.227 175.054 176.300 -0.033 0.000 1.038 91 R CA -0.388 55.687 56.100 -0.042 0.000 0.903 91 R CB 1.464 31.740 30.300 -0.041 0.000 1.177 91 R HN 0.489 nan 8.270 nan 0.000 0.455 92 T N 3.332 117.875 114.554 -0.020 0.000 2.829 92 T HA 0.401 4.752 4.350 0.003 0.000 0.280 92 T C -0.890 173.828 174.700 0.030 0.000 0.999 92 T CA -0.504 61.605 62.100 0.015 0.000 0.983 92 T CB 1.824 70.724 68.868 0.055 0.000 0.968 92 T HN 0.233 nan 8.240 nan 0.000 0.446 93 V N 3.795 123.741 119.914 0.055 0.000 2.376 93 V HA 0.442 4.564 4.120 0.003 0.000 0.287 93 V C -0.396 175.813 176.094 0.192 0.000 1.015 93 V CA -0.780 61.581 62.300 0.101 0.000 0.834 93 V CB 1.594 33.435 31.823 0.030 0.000 1.001 93 V HN 0.731 nan 8.190 nan 0.000 0.428 94 V N 7.347 127.426 119.914 0.276 0.000 2.357 94 V HA 0.395 4.517 4.120 0.003 0.000 0.284 94 V C -2.349 173.920 176.094 0.292 0.000 1.018 94 V CA -2.175 60.281 62.300 0.261 0.000 0.841 94 V CB 1.728 33.687 31.823 0.227 0.000 0.991 94 V HN 0.672 nan 8.190 nan 0.000 0.437 95 P HA 0.081 nan 4.420 nan 0.000 0.269 95 P C 1.191 178.488 177.300 -0.004 0.000 1.215 95 P CA -0.110 62.987 63.100 -0.005 0.000 0.780 95 P CB 0.699 32.402 31.700 0.005 0.000 0.898 96 V N 0.936 120.802 119.914 -0.080 0.000 2.332 96 V HA -0.281 3.840 4.120 0.003 0.000 0.248 96 V C 2.131 178.208 176.094 -0.029 0.000 1.055 96 V CA 2.416 64.716 62.300 0.001 0.000 1.038 96 V CB -2.298 29.473 31.823 -0.087 0.000 0.651 96 V HN 0.649 nan 8.190 nan 0.000 0.450 97 S N 0.545 116.210 115.700 -0.060 0.000 2.383 97 S HA -0.262 4.210 4.470 0.003 0.000 0.229 97 S C 1.853 176.436 174.600 -0.029 0.000 1.030 97 S CA 2.075 60.248 58.200 -0.045 0.000 1.002 97 S CB -1.354 61.820 63.200 -0.043 0.000 0.829 97 S HN 0.626 nan 8.310 nan 0.000 0.467 98 T N 2.416 116.962 114.554 -0.012 0.000 2.962 98 T HA 0.211 4.563 4.350 0.003 0.000 0.270 98 T C 1.391 176.072 174.700 -0.032 0.000 1.088 98 T CA 0.786 62.882 62.100 -0.007 0.000 1.127 98 T CB -0.408 68.474 68.868 0.023 0.000 0.883 98 T HN 0.354 nan 8.240 nan 0.000 0.493 99 L N 1.002 122.208 121.223 -0.030 0.000 2.610 99 L HA 0.130 4.471 4.340 0.003 0.000 0.232 99 L C 1.178 177.999 176.870 -0.081 0.000 1.149 99 L CA -0.131 54.671 54.840 -0.063 0.000 0.872 99 L CB -0.278 41.764 42.059 -0.028 0.000 0.992 99 L HN 0.101 nan 8.230 nan 0.000 0.447 100 S N -0.541 115.119 115.700 -0.067 0.000 2.585 100 S HA 0.428 4.900 4.470 0.003 0.000 0.273 100 S C 1.000 175.551 174.600 -0.082 0.000 1.339 100 S CA 0.287 58.446 58.200 -0.069 0.000 1.028 100 S CB 1.054 64.222 63.200 -0.054 0.000 0.906 100 S HN 0.581 nan 8.310 nan 0.000 0.528 101 G N 4.558 113.311 108.800 -0.078 0.000 2.651 101 G HA2 -0.259 3.703 3.960 0.003 0.000 0.315 101 G HA3 -0.259 3.703 3.960 0.003 0.000 0.315 101 G C -1.784 173.050 174.900 -0.110 0.000 1.258 101 G CA 0.355 45.407 45.100 -0.081 0.000 1.002 101 G HN 0.607 nan 8.290 nan 0.000 0.551 102 P HA 0.115 nan 4.420 nan 0.000 0.220 102 P C 1.303 178.451 177.300 -0.253 0.000 1.148 102 P CA 1.641 64.648 63.100 -0.156 0.000 0.803 102 P CB -0.093 31.538 31.700 -0.115 0.000 0.782 103 E N -0.615 119.453 120.200 -0.218 0.000 2.511 103 E HA -0.032 4.319 4.350 0.003 0.000 0.196 103 E C 1.530 177.961 176.600 -0.282 0.000 1.066 103 E CA 0.218 56.452 56.400 -0.276 0.000 0.871 103 E CB -1.100 28.505 29.700 -0.159 0.000 0.863 103 E HN 0.374 nan 8.360 nan 0.000 0.520 104 L N -3.284 117.791 121.223 -0.246 0.000 2.465 104 L HA 0.249 4.591 4.340 0.003 0.000 0.224 104 L C 2.024 178.713 176.870 -0.301 0.000 1.145 104 L CA 0.918 55.615 54.840 -0.237 0.000 0.834 104 L CB -0.279 41.673 42.059 -0.179 0.000 0.944 104 L HN -0.013 nan 8.230 nan 0.000 0.451 105 A N 1.089 123.677 122.820 -0.386 0.000 2.024 105 A HA -0.104 4.218 4.320 0.003 0.000 0.220 105 A C 2.265 179.642 177.584 -0.345 0.000 1.164 105 A CA 1.704 53.489 52.037 -0.420 0.000 0.643 105 A CB -0.826 17.736 19.000 -0.730 0.000 0.806 105 A HN 0.549 nan 8.150 nan 0.000 0.451 106 L N -0.524 120.477 121.223 -0.370 0.000 2.261 106 L HA -0.245 4.097 4.340 0.003 0.000 0.216 106 L C 2.695 179.470 176.870 -0.157 0.000 1.114 106 L CA 1.741 56.500 54.840 -0.135 0.000 0.777 106 L CB -0.332 41.670 42.059 -0.096 0.000 0.910 106 L HN 0.802 nan 8.230 nan 0.000 0.440 107 Q N -0.721 118.849 119.800 -0.384 0.000 2.282 107 Q HA 0.013 4.355 4.340 0.003 0.000 0.206 107 Q C 1.061 176.828 176.000 -0.387 0.000 0.878 107 Q CA 0.149 55.516 55.803 -0.728 0.000 0.944 107 Q CB 0.356 28.230 28.738 -1.439 0.000 1.100 107 Q HN 0.289 nan 8.270 nan 0.000 0.509 108 K N 0.663 120.946 120.400 -0.195 0.000 2.455 108 K HA 0.257 4.579 4.320 0.003 0.000 0.206 108 K C 0.875 177.481 176.600 0.009 0.000 1.027 108 K CA -0.079 56.154 56.287 -0.090 0.000 1.113 108 K CB 0.634 33.071 32.500 -0.106 0.000 0.850 108 K HN 0.277 nan 8.250 nan 0.000 0.503 109 L N -0.298 120.961 121.223 0.060 0.000 2.270 109 L HA 0.017 4.359 4.340 0.003 0.000 0.210 109 L C 1.531 178.452 176.870 0.086 0.000 1.104 109 L CA 0.688 55.585 54.840 0.095 0.000 0.804 109 L CB -0.692 41.448 42.059 0.134 0.000 0.937 109 L HN 0.382 nan 8.230 nan 0.000 0.450 110 G N 1.159 110.018 108.800 0.098 0.000 2.660 110 G HA2 -0.421 3.541 3.960 0.003 0.000 0.321 110 G HA3 -0.421 3.541 3.960 0.003 0.000 0.321 110 G C 0.754 175.700 174.900 0.077 0.000 1.246 110 G CA 0.691 45.846 45.100 0.090 0.000 1.000 110 G HN 0.339 nan 8.290 nan 0.000 0.550 111 K N 1.221 121.657 120.400 0.059 0.000 2.469 111 K HA 0.255 4.577 4.320 0.003 0.000 0.201 111 K C 0.314 176.944 176.600 0.050 0.000 1.028 111 K CA 0.309 56.624 56.287 0.048 0.000 1.170 111 K CB 0.243 32.764 32.500 0.036 0.000 0.874 111 K HN 0.328 nan 8.250 nan 0.000 0.507 112 T N 3.555 118.148 114.554 0.064 0.000 2.806 112 T HA 0.195 4.547 4.350 0.003 0.000 0.290 112 T C -2.490 172.267 174.700 0.094 0.000 0.966 112 T CA -1.620 60.525 62.100 0.075 0.000 1.060 112 T CB 1.275 70.191 68.868 0.079 0.000 0.927 112 T HN 0.017 nan 8.240 nan 0.000 0.485 113 P HA 0.086 nan 4.420 nan 0.000 0.267 113 P C 0.230 177.668 177.300 0.230 0.000 1.205 113 P CA -0.647 62.513 63.100 0.100 0.000 0.765 113 P CB 0.368 32.066 31.700 -0.003 0.000 0.828 114 L N 3.472 124.790 121.223 0.158 0.000 2.510 114 L HA 0.254 4.596 4.340 0.003 0.000 0.300 114 L C 0.745 177.720 176.870 0.175 0.000 1.283 114 L CA 1.399 56.324 54.840 0.142 0.000 0.834 114 L CB -0.440 41.685 42.059 0.111 0.000 1.085 114 L HN 0.616 nan 8.230 nan 0.000 0.545 115 G N 0.605 109.343 108.800 -0.104 0.000 3.211 115 G HA2 0.633 4.594 3.960 0.003 0.000 0.262 115 G HA3 0.633 4.594 3.960 0.003 0.000 0.262 115 G C -0.168 174.613 174.900 -0.198 0.000 1.352 115 G CA 0.151 45.046 45.100 -0.341 0.000 1.004 115 G HN 0.925 nan 8.290 nan 0.000 0.559 116 R N -2.625 117.694 120.500 -0.301 0.000 1.470 116 R HA -0.172 4.169 4.340 0.003 0.000 0.037 116 R C 1.375 177.581 176.300 -0.156 0.000 0.814 116 R CA 1.398 57.426 56.100 -0.121 0.000 3.515 116 R CB -1.356 28.936 30.300 -0.013 0.000 0.711 116 R HN 0.944 nan 8.270 nan 0.000 0.581 117 Y N 3.096 123.287 120.300 -0.181 0.000 2.509 117 Y HA 0.481 5.032 4.550 0.003 0.000 0.293 117 Y C 0.311 176.060 175.900 -0.251 0.000 1.133 117 Y CA 0.761 58.764 58.100 -0.161 0.000 1.283 117 Y CB 0.185 38.561 38.460 -0.141 0.000 1.001 117 Y HN 0.049 nan 8.280 nan 0.000 0.555 118 L N 1.311 121.975 121.223 -0.931 0.000 2.404 118 L HA 0.352 4.694 4.340 0.003 0.000 0.272 118 L C -1.371 174.636 176.870 -1.438 0.000 0.980 118 L CA -0.680 53.334 54.840 -1.377 0.000 0.836 118 L CB 1.117 42.088 42.059 -1.814 0.000 1.238 118 L HN 0.245 nan 8.230 nan 0.000 0.408 119 F N 0.283 120.128 119.950 -0.174 0.000 2.001 119 F HA -0.247 4.282 4.527 0.003 0.000 0.368 119 F C 1.514 177.271 175.800 -0.072 0.000 1.090 119 F CA 0.195 58.132 58.000 -0.106 0.000 2.067 119 F CB -1.117 37.829 39.000 -0.091 0.000 2.672 119 F HN 0.685 nan 8.300 nan 0.000 0.516 120 T N -2.457 112.128 114.554 0.052 0.000 2.564 120 T HA -0.411 3.940 4.350 0.003 0.000 0.264 120 T C 2.176 176.894 174.700 0.031 0.000 1.100 120 T CA 2.321 64.434 62.100 0.022 0.000 1.171 120 T CB -0.631 68.239 68.868 0.004 0.000 0.863 120 T HN 0.591 nan 8.240 nan 0.000 0.430 121 S N 1.270 116.991 115.700 0.034 0.000 2.400 121 S HA -0.043 4.428 4.470 0.003 0.000 0.232 121 S C 1.029 175.643 174.600 0.023 0.000 1.025 121 S CA 0.973 59.185 58.200 0.020 0.000 0.993 121 S CB -1.012 62.195 63.200 0.011 0.000 0.808 121 S HN 0.665 nan 8.310 nan 0.000 0.478 122 S N 2.659 118.386 115.700 0.044 0.000 2.414 122 S HA 0.243 4.715 4.470 0.003 0.000 0.290 122 S C -0.098 174.528 174.600 0.043 0.000 1.160 122 S CA -0.328 57.900 58.200 0.045 0.000 1.069 122 S CB 0.931 64.177 63.200 0.077 0.000 1.012 122 S HN 0.449 nan 8.310 nan 0.000 0.510 123 T N 4.411 118.980 114.554 0.026 0.000 2.853 123 T HA 0.212 4.564 4.350 0.003 0.000 0.298 123 T C -0.012 174.701 174.700 0.022 0.000 0.978 123 T CA -0.126 61.986 62.100 0.020 0.000 1.152 123 T CB 0.142 69.018 68.868 0.013 0.000 0.914 123 T HN 0.393 nan 8.240 nan 0.000 0.539 124 L N 4.542 125.777 121.223 0.019 0.000 2.317 124 L HA 0.656 4.998 4.340 0.003 0.000 0.281 124 L C 0.332 177.207 176.870 0.009 0.000 1.024 124 L CA -0.153 54.698 54.840 0.018 0.000 0.810 124 L CB 1.566 43.636 42.059 0.018 0.000 1.240 124 L HN 0.849 nan 8.230 nan 0.000 0.427 125 T N 1.435 115.992 114.554 0.005 0.000 2.901 125 T HA 0.594 4.946 4.350 0.003 0.000 0.293 125 T C -0.704 173.985 174.700 -0.018 0.000 1.084 125 T CA -0.946 61.154 62.100 -0.000 0.000 1.008 125 T CB 1.720 70.592 68.868 0.006 0.000 1.170 125 T HN 0.647 nan 8.240 nan 0.000 0.509 126 R N 0.407 120.892 120.500 -0.025 0.000 2.476 126 R HA 0.393 4.735 4.340 0.003 0.000 0.305 126 R C -0.567 175.700 176.300 -0.055 0.000 0.965 126 R CA -0.539 55.522 56.100 -0.065 0.000 0.867 126 R CB 1.229 31.497 30.300 -0.053 0.000 1.176 126 R HN 0.671 nan 8.270 nan 0.000 0.447 127 D N 3.603 123.935 120.400 -0.114 0.000 2.289 127 D HA 0.078 4.720 4.640 0.003 0.000 0.207 127 D C -0.133 176.266 176.300 0.165 0.000 0.966 127 D CA 1.293 55.304 54.000 0.018 0.000 0.868 127 D CB 0.042 40.888 40.800 0.077 0.000 0.943 127 D HN 0.413 nan 8.370 nan 0.000 0.514 128 F N -1.351 118.622 119.950 0.037 0.000 3.093 128 F HA 0.303 4.832 4.527 0.003 0.000 0.335 128 F C -2.254 173.577 175.800 0.052 0.000 1.096 128 F CA -1.996 56.030 58.000 0.043 0.000 0.861 128 F CB 0.418 39.444 39.000 0.042 0.000 1.485 128 F HN -0.241 nan 8.300 nan 0.000 0.448 129 I N 0.324 121.150 120.570 0.426 0.000 2.534 129 I HA 0.673 4.844 4.170 0.003 0.000 0.288 129 I C -1.601 174.773 176.117 0.427 0.000 1.077 129 I CA -0.253 61.246 61.300 0.332 0.000 1.051 129 I CB 2.366 40.466 38.000 0.167 0.000 1.234 129 I HN 0.682 nan 8.210 nan 0.000 0.425 130 E N 7.273 127.740 120.200 0.445 0.000 2.179 130 E HA 0.513 4.865 4.350 0.003 0.000 0.275 130 E C -0.858 175.993 176.600 0.418 0.000 0.945 130 E CA -0.911 55.711 56.400 0.371 0.000 0.792 130 E CB 2.086 32.000 29.700 0.357 0.000 1.125 130 E HN 0.503 nan 8.360 nan 0.000 0.397 131 I N 2.038 122.818 120.570 0.350 0.000 2.396 131 I HA 0.308 4.480 4.170 0.003 0.000 0.292 131 I C 0.703 176.987 176.117 0.277 0.000 0.999 131 I CA -0.205 61.313 61.300 0.363 0.000 1.310 131 I CB 1.075 39.270 38.000 0.325 0.000 1.404 131 I HN 0.542 nan 8.210 nan 0.000 0.496 132 G N 5.955 114.877 108.800 0.204 0.000 2.420 132 G HA2 0.675 4.637 3.960 0.003 0.000 0.331 132 G HA3 0.675 4.637 3.960 0.003 0.000 0.331 132 G C -0.670 174.110 174.900 -0.198 0.000 1.168 132 G CA -0.446 44.465 45.100 -0.315 0.000 0.936 132 G HN 0.415 nan 8.290 nan 0.000 0.479 133 R N 0.206 120.491 120.500 -0.357 0.000 2.698 133 R HA 0.617 4.958 4.340 0.003 0.000 0.275 133 R C -2.216 173.881 176.300 -0.338 0.000 1.001 133 R CA -0.839 55.002 56.100 -0.432 0.000 0.896 133 R CB 2.459 32.436 30.300 -0.539 0.000 1.218 133 R HN 0.686 nan 8.270 nan 0.000 0.462 134 D N 0.289 120.496 120.400 -0.322 0.000 2.521 134 D HA 0.335 4.977 4.640 0.003 0.000 0.195 134 D C -0.913 175.270 176.300 -0.196 0.000 1.286 134 D CA 0.579 54.450 54.000 -0.214 0.000 0.854 134 D CB 1.093 41.800 40.800 -0.155 0.000 1.723 134 D HN 0.694 nan 8.370 nan 0.000 0.550 135 A N 2.859 125.580 122.820 -0.164 0.000 2.640 135 A HA 0.203 4.525 4.320 0.003 0.000 0.300 135 A C 1.612 179.111 177.584 -0.142 0.000 1.499 135 A CA 2.008 53.967 52.037 -0.129 0.000 0.759 135 A CB -2.097 16.845 19.000 -0.096 0.000 1.048 135 A HN 2.068 nan 8.150 nan 0.000 0.450 136 G N -2.664 106.011 108.800 -0.209 0.000 2.168 136 G HA2 -0.226 3.735 3.960 0.003 0.000 0.257 136 G HA3 -0.226 3.735 3.960 0.003 0.000 0.257 136 G C 0.069 174.889 174.900 -0.134 0.000 0.997 136 G CA 0.735 45.729 45.100 -0.178 0.000 0.708 136 G HN 1.462 nan 8.290 nan 0.000 0.520 137 L N -0.878 120.216 121.223 -0.216 0.000 2.317 137 L HA 0.704 5.045 4.340 0.003 0.000 0.281 137 L C 0.069 176.840 176.870 -0.165 0.000 1.024 137 L CA -1.217 53.624 54.840 0.002 0.000 0.810 137 L CB 1.058 43.108 42.059 -0.015 0.000 1.240 137 L HN 0.178 nan 8.230 nan 0.000 0.427 138 W N 1.825 123.320 121.300 0.325 0.000 2.496 138 W HA 0.700 5.362 4.660 0.002 0.000 0.327 138 W C 0.459 177.212 176.519 0.390 0.000 1.086 138 W CA -0.221 57.271 57.345 0.246 0.000 1.222 138 W CB 1.942 31.468 29.460 0.110 0.000 1.304 138 W HN 0.476 nan 8.180 nan 0.000 0.547 139 G N 1.252 110.373 108.800 0.535 0.000 2.727 139 G HA2 0.865 4.827 3.960 0.003 0.000 0.289 139 G HA3 0.865 4.827 3.960 0.003 0.000 0.289 139 G C -1.624 173.592 174.900 0.527 0.000 1.418 139 G CA -1.282 44.076 45.100 0.430 0.000 0.818 139 G HN 0.546 nan 8.290 nan 0.000 0.486 140 R N -0.773 120.016 120.500 0.481 0.000 2.710 140 R HA 0.765 5.107 4.340 0.003 0.000 0.270 140 R C -1.448 175.015 176.300 0.272 0.000 1.021 140 R CA -1.081 55.303 56.100 0.473 0.000 0.889 140 R CB 1.894 32.447 30.300 0.422 0.000 1.243 140 R HN 0.472 nan 8.270 nan 0.000 0.464 141 R N 0.944 121.545 120.500 0.167 0.000 2.628 141 R HA 0.516 4.858 4.340 0.003 0.000 0.288 141 R C -1.489 174.838 176.300 0.044 0.000 0.980 141 R CA -0.877 55.188 56.100 -0.059 0.000 0.891 141 R CB 2.614 32.696 30.300 -0.362 0.000 1.188 141 R HN 0.719 nan 8.270 nan 0.000 0.450 142 S N 1.665 117.312 115.700 -0.088 0.000 2.572 142 S HA 0.337 4.809 4.470 0.003 0.000 0.274 142 S C -1.302 173.060 174.600 -0.398 0.000 1.150 142 S CA -0.747 57.278 58.200 -0.291 0.000 0.944 142 S CB 1.307 64.416 63.200 -0.151 0.000 1.071 142 S HN 0.611 nan 8.310 nan 0.000 0.479 143 R N 4.338 124.364 120.500 -0.789 0.000 2.229 143 R HA 0.663 5.005 4.340 0.003 0.000 0.328 143 R C -1.357 174.764 176.300 -0.298 0.000 1.009 143 R CA -0.362 55.478 56.100 -0.433 0.000 0.864 143 R CB 0.324 30.417 30.300 -0.346 0.000 1.085 143 R HN 0.573 nan 8.270 nan 0.000 0.453 144 L N 3.708 124.847 121.223 -0.141 0.000 2.322 144 L HA 0.630 4.971 4.340 0.003 0.000 0.269 144 L C 0.027 176.881 176.870 -0.027 0.000 1.012 144 L CA -0.881 53.913 54.840 -0.077 0.000 0.815 144 L CB 1.849 43.883 42.059 -0.043 0.000 1.295 144 L HN 0.534 nan 8.230 nan 0.000 0.438 145 R N 2.269 122.763 120.500 -0.010 0.000 2.513 145 R HA 0.575 4.917 4.340 0.003 0.000 0.301 145 R C -1.478 174.834 176.300 0.020 0.000 0.968 145 R CA -0.653 55.453 56.100 0.009 0.000 0.872 145 R CB 1.920 32.226 30.300 0.009 0.000 1.177 145 R HN 0.488 nan 8.270 nan 0.000 0.444 146 L N 2.117 123.357 121.223 0.029 0.000 2.294 146 L HA 0.197 4.539 4.340 0.003 0.000 0.283 146 L C 0.012 176.894 176.870 0.020 0.000 1.015 146 L CA -0.203 54.660 54.840 0.038 0.000 0.831 146 L CB 1.715 43.809 42.059 0.059 0.000 1.217 146 L HN 0.824 nan 8.230 nan 0.000 0.420 147 S N 2.783 118.493 115.700 0.017 0.000 3.698 147 S HA -0.212 4.260 4.470 0.003 0.000 0.338 147 S C 1.201 175.805 174.600 0.006 0.000 1.089 147 S CA 0.934 59.138 58.200 0.007 0.000 0.991 147 S CB -1.196 62.002 63.200 -0.004 0.000 0.909 147 S HN 1.270 nan 8.310 nan 0.000 0.485 148 G N -0.247 108.559 108.800 0.011 0.000 2.212 148 G HA2 -0.350 3.611 3.960 0.003 0.000 0.266 148 G HA3 -0.350 3.611 3.960 0.003 0.000 0.266 148 G C -0.096 174.813 174.900 0.015 0.000 0.978 148 G CA 0.864 45.971 45.100 0.013 0.000 0.632 148 G HN 0.693 nan 8.290 nan 0.000 0.537 149 K N 2.118 122.526 120.400 0.012 0.000 2.249 149 K HA 0.480 4.802 4.320 0.003 0.000 0.280 149 K C -2.224 174.391 176.600 0.025 0.000 1.033 149 K CA -1.505 54.792 56.287 0.015 0.000 0.946 149 K CB 1.580 34.083 32.500 0.006 0.000 1.005 149 K HN 0.170 nan 8.250 nan 0.000 0.469 150 P HA 0.267 nan 4.420 nan 0.000 0.286 150 P C -1.094 176.241 177.300 0.058 0.000 1.261 150 P CA -0.586 62.539 63.100 0.042 0.000 0.821 150 P CB 0.836 32.570 31.700 0.056 0.000 1.013 151 L N 0.124 121.375 121.223 0.047 0.000 2.518 151 L HA 0.628 4.969 4.340 0.003 0.000 0.257 151 L C -1.634 175.251 176.870 0.025 0.000 0.980 151 L CA -1.180 53.699 54.840 0.064 0.000 0.837 151 L CB 2.110 44.214 42.059 0.075 0.000 1.410 151 L HN 0.168 nan 8.230 nan 0.000 0.410 152 L N 3.657 124.899 121.223 0.032 0.000 2.322 152 L HA 0.607 4.949 4.340 0.003 0.000 0.281 152 L C -1.133 175.725 176.870 -0.020 0.000 1.014 152 L CA -0.504 54.329 54.840 -0.012 0.000 0.815 152 L CB 1.828 43.888 42.059 0.001 0.000 1.247 152 L HN 0.677 nan 8.230 nan 0.000 0.421 153 L N 4.425 125.619 121.223 -0.049 0.000 2.319 153 L HA 0.460 4.802 4.340 0.003 0.000 0.281 153 L C -0.220 176.615 176.870 -0.058 0.000 1.005 153 L CA -0.408 54.409 54.840 -0.038 0.000 0.828 153 L CB 1.881 43.927 42.059 -0.022 0.000 1.227 153 L HN 0.541 nan 8.230 nan 0.000 0.415 154 T N 2.305 116.822 114.554 -0.062 0.000 2.823 154 T HA 0.514 4.865 4.350 0.003 0.000 0.279 154 T C -0.480 174.192 174.700 -0.046 0.000 0.998 154 T CA -0.617 61.439 62.100 -0.073 0.000 0.994 154 T CB 1.902 70.706 68.868 -0.108 0.000 0.960 154 T HN 0.508 nan 8.240 nan 0.000 0.448 155 E N 1.724 121.896 120.200 -0.046 0.000 2.293 155 E HA 0.580 4.931 4.350 0.003 0.000 0.270 155 E C -1.426 175.031 176.600 -0.239 0.000 0.879 155 E CA -1.004 55.300 56.400 -0.160 0.000 0.756 155 E CB 2.502 32.059 29.700 -0.238 0.000 1.208 155 E HN 0.290 nan 8.360 nan 0.000 0.428 156 L N 2.746 123.813 121.223 -0.260 0.000 2.349 156 L HA 0.488 4.830 4.340 0.003 0.000 0.278 156 L C -1.678 175.048 176.870 -0.241 0.000 0.996 156 L CA -0.372 54.359 54.840 -0.180 0.000 0.825 156 L CB 0.476 42.528 42.059 -0.013 0.000 1.243 156 L HN 0.429 nan 8.230 nan 0.000 0.412 157 F N 5.670 125.763 119.950 0.239 0.000 2.445 157 F HA 0.396 4.925 4.527 0.003 0.000 0.359 157 F C 0.225 176.187 175.800 0.270 0.000 1.101 157 F CA -0.292 57.858 58.000 0.250 0.000 1.177 157 F CB 0.465 39.578 39.000 0.189 0.000 1.110 157 F HN 0.287 nan 8.300 nan 0.000 0.522 158 L N 5.962 127.357 121.223 0.286 0.000 2.399 158 L HA 0.262 4.604 4.340 0.003 0.000 0.266 158 L C -1.084 175.763 176.870 -0.038 0.000 1.114 158 L CA -1.841 53.056 54.840 0.094 0.000 0.804 158 L CB 0.907 43.023 42.059 0.095 0.000 1.146 158 L HN 0.366 nan 8.230 nan 0.000 0.451 159 P HA -0.290 nan 4.420 nan 0.000 0.218 159 P C 1.081 178.264 177.300 -0.196 0.000 1.154 159 P CA 1.872 64.682 63.100 -0.483 0.000 0.872 159 P CB 0.133 31.605 31.700 -0.380 0.000 0.790 160 A N 0.044 122.789 122.820 -0.127 0.000 2.172 160 A HA -0.019 4.303 4.320 0.003 0.000 0.216 160 A C 1.444 178.736 177.584 -0.488 0.000 1.154 160 A CA 0.822 52.782 52.037 -0.128 0.000 0.701 160 A CB -1.154 17.885 19.000 0.065 0.000 0.789 160 A HN 0.440 nan 8.150 nan 0.000 0.465 161 S N -0.695 114.623 115.700 -0.638 0.000 2.592 161 S HA 0.319 4.791 4.470 0.003 0.000 0.271 161 S C -1.645 172.365 174.600 -0.984 0.000 1.326 161 S CA -0.842 56.543 58.200 -1.358 0.000 1.024 161 S CB 0.735 63.507 63.200 -0.713 0.000 0.921 161 S HN 0.061 nan 8.310 nan 0.000 0.527 162 P HA -0.078 nan 4.420 nan 0.000 0.221 162 P C 0.970 177.828 177.300 -0.737 0.000 1.141 162 P CA 0.706 63.307 63.100 -0.832 0.000 0.794 162 P CB -0.087 31.183 31.700 -0.718 0.000 0.764 163 L N -3.329 117.314 121.223 -0.966 0.000 2.201 163 L HA -0.096 4.246 4.340 0.003 0.000 0.212 163 L C 0.954 177.378 176.870 -0.743 0.000 1.105 163 L CA 1.487 55.741 54.840 -0.977 0.000 0.775 163 L CB -0.910 40.403 42.059 -1.245 0.000 0.913 163 L HN 0.022 nan 8.230 nan 0.000 0.440 164 Y N 0.000 120.128 120.300 -0.287 0.000 2.660 164 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 164 Y CA 0.000 58.007 58.100 -0.154 0.000 1.940 164 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758