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 1rcu_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKVVVVGYSG PVNKSPVSEL RDICLELGRT LAKKGYLVFN GGRDGVXELV DATA SEQUENCE SQGVREAGGT VVGILPDEEA GNPYLSVAVK TGLDFQXRSF VLLRNADVVV DATA SEQUENCE SIGGEIGTAI EILGAYALGK PVILLRGTGG WTDRISQVLI DGKYLDNRRI DATA SEQUENCE VEIHQAWTVE EAVQIIEQI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.665 176.600 0.108 0.000 0.988 2 K CA 0.000 56.362 56.287 0.125 0.000 0.838 2 K CB 0.000 32.585 32.500 0.141 0.000 1.064 3 K N 2.872 123.289 120.400 0.029 0.000 2.240 3 K HA 0.380 4.699 4.320 -0.001 0.000 0.271 3 K C -0.575 176.008 176.600 -0.029 0.000 1.018 3 K CA -0.888 55.430 56.287 0.052 0.000 0.874 3 K CB 1.939 34.449 32.500 0.016 0.000 1.098 3 K HN 0.374 nan 8.250 nan 0.000 0.458 4 V N 1.018 120.940 119.914 0.015 0.000 2.495 4 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 4 V C -0.586 175.538 176.094 0.050 0.000 1.031 4 V CA -0.711 61.566 62.300 -0.037 0.000 0.871 4 V CB 1.742 33.501 31.823 -0.108 0.000 0.988 4 V HN 0.410 nan 8.190 nan 0.000 0.432 5 V N 6.327 126.248 119.914 0.011 0.000 2.472 5 V HA 0.608 4.728 4.120 -0.001 0.000 0.290 5 V C 0.121 176.227 176.094 0.020 0.000 1.037 5 V CA -0.097 62.231 62.300 0.047 0.000 0.908 5 V CB 1.792 33.613 31.823 -0.005 0.000 0.985 5 V HN 1.103 nan 8.190 nan 0.000 0.454 6 V N 4.342 124.280 119.914 0.038 0.000 2.495 6 V HA 0.922 5.042 4.120 -0.001 0.000 0.298 6 V C -0.385 175.716 176.094 0.011 0.000 1.031 6 V CA -0.687 61.622 62.300 0.016 0.000 0.871 6 V CB 1.465 33.303 31.823 0.024 0.000 0.988 6 V HN 0.758 nan 8.190 nan 0.000 0.432 7 V N 1.300 121.207 119.914 -0.011 0.000 2.914 7 V HA 1.153 5.272 4.120 -0.001 0.000 0.314 7 V C 0.224 176.299 176.094 -0.031 0.000 1.084 7 V CA 0.251 62.539 62.300 -0.020 0.000 0.963 7 V CB 1.207 33.002 31.823 -0.047 0.000 1.025 7 V HN 1.828 nan 8.190 nan 0.000 0.432 8 G N 0.413 109.197 108.800 -0.027 0.000 2.340 8 G HA2 0.434 4.393 3.960 -0.001 0.000 0.299 8 G HA3 0.434 4.393 3.960 -0.001 0.000 0.299 8 G C -1.656 173.248 174.900 0.006 0.000 1.291 8 G CA -0.901 44.168 45.100 -0.053 0.000 0.841 8 G HN 0.835 nan 8.290 nan 0.000 0.500 9 Y N 1.013 121.329 120.300 0.026 0.000 2.890 9 Y HA 0.331 4.880 4.550 -0.001 0.000 0.341 9 Y C 1.680 177.593 175.900 0.022 0.000 1.269 9 Y CA 1.027 59.142 58.100 0.025 0.000 1.517 9 Y CB 0.580 39.053 38.460 0.022 0.000 1.314 9 Y HN 0.711 nan 8.280 nan 0.000 0.622 10 S N 0.362 116.185 115.700 0.205 0.000 2.776 10 S HA 0.941 5.411 4.470 -0.001 0.000 0.306 10 S C 0.164 174.815 174.600 0.084 0.000 1.114 10 S CA -0.288 57.982 58.200 0.117 0.000 0.973 10 S CB 1.602 64.848 63.200 0.076 0.000 1.250 10 S HN 1.612 nan 8.310 nan 0.000 0.549 11 G N 0.004 108.836 108.800 0.054 0.000 2.603 11 G HA2 0.083 4.043 3.960 -0.001 0.000 0.686 11 G HA3 0.083 4.043 3.960 -0.001 0.000 0.686 11 G C -3.407 171.507 174.900 0.023 0.000 1.286 11 G CA -0.608 44.506 45.100 0.024 0.000 0.871 11 G HN 0.750 nan 8.290 nan 0.000 0.568 12 P HA 0.196 nan 4.420 nan 0.000 0.263 12 P C 1.204 178.509 177.300 0.009 0.000 1.195 12 P CA 0.121 63.228 63.100 0.012 0.000 0.762 12 P CB 1.382 33.084 31.700 0.003 0.000 0.799 13 V N 3.482 123.412 119.914 0.027 0.000 2.490 13 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 13 V C 1.896 177.999 176.094 0.015 0.000 1.061 13 V CA 2.544 64.862 62.300 0.030 0.000 1.064 13 V CB -1.153 30.703 31.823 0.054 0.000 0.670 13 V HN 0.651 nan 8.190 nan 0.000 0.461 14 N N -0.817 117.890 118.700 0.012 0.000 2.322 14 N HA 0.051 4.790 4.740 -0.001 0.000 0.194 14 N C 0.271 175.776 175.510 -0.008 0.000 1.126 14 N CA 0.166 53.219 53.050 0.005 0.000 0.845 14 N CB 0.093 38.586 38.487 0.010 0.000 0.976 14 N HN 0.424 nan 8.380 nan 0.000 0.475 15 K N -0.716 119.672 120.400 -0.020 0.000 2.395 15 K HA 0.453 4.773 4.320 -0.001 0.000 0.245 15 K C -0.583 175.980 176.600 -0.062 0.000 1.017 15 K CA -0.944 55.323 56.287 -0.035 0.000 0.852 15 K CB 1.713 34.194 32.500 -0.033 0.000 1.311 15 K HN -0.130 nan 8.250 nan 0.000 0.452 16 S N 2.292 117.948 115.700 -0.074 0.000 2.584 16 S HA 0.070 4.540 4.470 -0.001 0.000 0.270 16 S C -1.503 172.983 174.600 -0.190 0.000 1.346 16 S CA -0.746 57.385 58.200 -0.114 0.000 1.018 16 S CB 0.379 63.525 63.200 -0.091 0.000 0.899 16 S HN 0.544 nan 8.310 nan 0.000 0.542 17 P HA 0.122 nan 4.420 nan 0.000 0.261 17 P C 1.026 178.166 177.300 -0.266 0.000 1.268 17 P CA 0.148 63.046 63.100 -0.337 0.000 0.833 17 P CB 0.094 31.469 31.700 -0.543 0.000 1.231 18 V N 0.622 120.400 119.914 -0.228 0.000 2.719 18 V HA -0.122 3.998 4.120 -0.001 0.000 0.252 18 V C 2.481 178.564 176.094 -0.018 0.000 1.065 18 V CA 2.308 64.569 62.300 -0.064 0.000 1.086 18 V CB -0.924 30.889 31.823 -0.018 0.000 0.700 18 V HN 0.237 nan 8.190 nan 0.000 0.467 19 S N 0.542 116.221 115.700 -0.035 0.000 2.382 19 S HA -0.220 4.249 4.470 -0.001 0.000 0.228 19 S C 1.697 176.295 174.600 -0.004 0.000 1.027 19 S CA 1.659 59.850 58.200 -0.014 0.000 0.991 19 S CB -0.680 62.509 63.200 -0.019 0.000 0.823 19 S HN 0.689 nan 8.310 nan 0.000 0.469 20 E N 0.792 120.987 120.200 -0.008 0.000 2.409 20 E HA 0.129 4.479 4.350 -0.001 0.000 0.198 20 E C 0.964 177.578 176.600 0.024 0.000 1.024 20 E CA 0.318 56.722 56.400 0.007 0.000 0.861 20 E CB -0.223 29.481 29.700 0.007 0.000 0.788 20 E HN 0.361 nan 8.360 nan 0.000 0.521 21 L N 0.093 121.336 121.223 0.032 0.000 2.741 21 L HA 0.215 4.555 4.340 -0.001 0.000 0.237 21 L C 1.712 178.602 176.870 0.032 0.000 1.178 21 L CA 0.455 55.323 54.840 0.047 0.000 0.973 21 L CB -0.380 41.730 42.059 0.084 0.000 1.255 21 L HN 0.015 nan 8.230 nan 0.000 0.498 22 R N 0.051 120.562 120.500 0.019 0.000 2.070 22 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 22 R C 1.434 177.737 176.300 0.004 0.000 1.138 22 R CA 1.945 58.050 56.100 0.008 0.000 0.936 22 R CB 0.113 30.415 30.300 0.003 0.000 0.839 22 R HN 0.308 nan 8.270 nan 0.000 0.429 23 D N 1.242 121.646 120.400 0.007 0.000 2.104 23 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 23 D C 2.012 178.318 176.300 0.009 0.000 0.994 23 D CA 1.652 55.655 54.000 0.006 0.000 0.830 23 D CB -0.226 40.580 40.800 0.011 0.000 0.959 23 D HN 0.365 nan 8.370 nan 0.000 0.452 24 I N 0.488 121.068 120.570 0.017 0.000 2.179 24 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 24 I C 2.634 178.758 176.117 0.013 0.000 1.088 24 I CA 0.797 62.109 61.300 0.020 0.000 1.357 24 I CB -1.898 36.119 38.000 0.028 0.000 1.051 24 I HN 0.046 nan 8.210 nan 0.000 0.409 25 C N 1.330 120.637 119.300 0.011 0.000 2.429 25 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 25 C C 3.121 178.103 174.990 -0.013 0.000 1.262 25 C CA 0.628 59.648 59.018 0.004 0.000 1.733 25 C CB -1.143 26.601 27.740 0.007 0.000 2.010 25 C HN 0.518 nan 8.230 nan 0.000 0.483 26 L N 0.209 121.419 121.223 -0.022 0.000 2.109 26 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 26 L C 2.706 179.563 176.870 -0.023 0.000 1.086 26 L CA 1.436 56.252 54.840 -0.039 0.000 0.760 26 L CB -0.727 41.307 42.059 -0.043 0.000 0.910 26 L HN 0.443 nan 8.230 nan 0.000 0.437 27 E N 0.400 120.595 120.200 -0.008 0.000 2.072 27 E HA -0.259 4.091 4.350 -0.001 0.000 0.191 27 E C 2.211 178.815 176.600 0.007 0.000 0.985 27 E CA 1.084 57.484 56.400 0.001 0.000 0.801 27 E CB 0.043 29.748 29.700 0.009 0.000 0.750 27 E HN 0.263 nan 8.360 nan 0.000 0.452 28 L N 0.572 121.800 121.223 0.009 0.000 2.017 28 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 28 L C 2.212 179.094 176.870 0.020 0.000 1.073 28 L CA 2.469 57.319 54.840 0.017 0.000 0.745 28 L CB -1.021 41.045 42.059 0.013 0.000 0.894 28 L HN 0.170 nan 8.230 nan 0.000 0.432 29 G N -0.892 107.910 108.800 0.004 0.000 2.421 29 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 29 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 29 G C 1.750 176.650 174.900 0.000 0.000 1.171 29 G CA 0.864 45.963 45.100 -0.002 0.000 0.775 29 G HN 0.401 nan 8.290 nan 0.000 0.543 30 R N -0.260 120.234 120.500 -0.010 0.000 2.073 30 R HA -0.025 4.314 4.340 -0.001 0.000 0.234 30 R C 2.889 179.188 176.300 -0.001 0.000 1.134 30 R CA 1.749 57.843 56.100 -0.011 0.000 0.952 30 R CB -0.718 29.572 30.300 -0.015 0.000 0.850 30 R HN 0.287 nan 8.270 nan 0.000 0.433 31 T N 1.521 116.082 114.554 0.011 0.000 2.788 31 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 31 T C 1.847 176.569 174.700 0.036 0.000 1.044 31 T CA 1.061 63.173 62.100 0.020 0.000 1.139 31 T CB -0.137 68.751 68.868 0.034 0.000 0.867 31 T HN 0.115 nan 8.240 nan 0.000 0.454 32 L N 0.705 121.972 121.223 0.074 0.000 2.056 32 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 32 L C 3.090 179.994 176.870 0.057 0.000 1.078 32 L CA 1.178 56.111 54.840 0.155 0.000 0.749 32 L CB -0.743 41.419 42.059 0.171 0.000 0.901 32 L HN 0.234 nan 8.230 nan 0.000 0.433 33 A N 0.420 123.253 122.820 0.023 0.000 1.865 33 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 33 A C 2.322 179.874 177.584 -0.054 0.000 1.191 33 A CA 1.824 53.856 52.037 -0.009 0.000 0.623 33 A CB -0.435 18.560 19.000 -0.008 0.000 0.826 33 A HN 0.323 nan 8.150 nan 0.000 0.444 34 K N -0.378 119.991 120.400 -0.052 0.000 2.103 34 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 34 K C 1.494 178.017 176.600 -0.129 0.000 1.048 34 K CA 1.311 57.556 56.287 -0.069 0.000 0.930 34 K CB -0.124 32.347 32.500 -0.048 0.000 0.716 34 K HN 0.236 nan 8.250 nan 0.000 0.444 35 K N -0.320 119.959 120.400 -0.202 0.000 2.525 35 K HA 0.007 4.326 4.320 -0.001 0.000 0.192 35 K C 1.017 177.270 176.600 -0.578 0.000 1.029 35 K CA 0.788 56.833 56.287 -0.405 0.000 1.029 35 K CB 0.493 32.659 32.500 -0.557 0.000 0.814 35 K HN 0.446 nan 8.250 nan 0.000 0.503 36 G N 1.317 109.909 108.800 -0.347 0.000 2.136 36 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 36 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 36 G C -0.324 174.480 174.900 -0.161 0.000 0.989 36 G CA -0.022 44.937 45.100 -0.235 0.000 0.682 36 G HN 0.173 nan 8.290 nan 0.000 0.522 37 Y N -1.065 119.244 120.300 0.016 0.000 2.304 37 Y HA 0.610 5.159 4.550 -0.001 0.000 0.327 37 Y C 0.644 176.567 175.900 0.038 0.000 1.209 37 Y CA -1.636 56.481 58.100 0.028 0.000 1.299 37 Y CB 1.060 39.535 38.460 0.025 0.000 1.249 37 Y HN 0.187 nan 8.280 nan 0.000 0.519 38 L N 3.509 124.880 121.223 0.247 0.000 2.265 38 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 38 L C -0.874 176.124 176.870 0.214 0.000 1.058 38 L CA -0.364 54.584 54.840 0.180 0.000 0.809 38 L CB 0.351 42.531 42.059 0.201 0.000 1.179 38 L HN 0.385 nan 8.230 nan 0.000 0.429 39 V N 6.218 126.206 119.914 0.123 0.000 2.439 39 V HA 0.438 4.558 4.120 -0.001 0.000 0.282 39 V C -0.294 175.837 176.094 0.061 0.000 1.039 39 V CA -0.271 62.105 62.300 0.126 0.000 0.913 39 V CB 1.151 33.016 31.823 0.070 0.000 0.983 39 V HN 0.561 nan 8.190 nan 0.000 0.460 40 F N 3.838 123.795 119.950 0.011 0.000 2.532 40 F HA 0.692 5.218 4.527 -0.001 0.000 0.321 40 F C 0.159 175.960 175.800 0.001 0.000 1.089 40 F CA -0.460 57.544 58.000 0.006 0.000 0.926 40 F CB 2.255 41.253 39.000 -0.003 0.000 1.168 40 F HN 0.750 nan 8.300 nan 0.000 0.459 41 N N -0.772 118.033 118.700 0.175 0.000 3.020 41 N HA 0.337 5.076 4.740 -0.001 0.000 0.248 41 N C 0.141 175.707 175.510 0.094 0.000 1.480 41 N CA -0.666 52.450 53.050 0.109 0.000 0.874 41 N CB 0.722 39.251 38.487 0.069 0.000 1.433 41 N HN 0.518 nan 8.380 nan 0.000 0.530 42 G N -1.547 107.297 108.800 0.074 0.000 2.740 42 G HA2 0.268 4.228 3.960 -0.001 0.000 0.208 42 G HA3 0.268 4.228 3.960 -0.001 0.000 0.208 42 G C 1.110 176.053 174.900 0.071 0.000 1.148 42 G CA 0.488 45.632 45.100 0.073 0.000 0.795 42 G HN 1.586 nan 8.290 nan 0.000 0.526 43 G N -0.251 108.586 108.800 0.061 0.000 2.238 43 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.270 43 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.270 43 G C 1.250 176.189 174.900 0.064 0.000 0.977 43 G CA 0.967 46.097 45.100 0.051 0.000 0.639 43 G HN 0.588 nan 8.290 nan 0.000 0.544 44 R N 1.097 121.650 120.500 0.089 0.000 2.615 44 R HA 0.422 4.762 4.340 -0.001 0.000 0.178 44 R C 1.233 177.590 176.300 0.095 0.000 0.958 44 R CA 0.621 56.782 56.100 0.101 0.000 1.275 44 R CB -0.573 29.814 30.300 0.145 0.000 1.207 44 R HN 0.491 nan 8.270 nan 0.000 0.535 45 D N -1.372 119.085 120.400 0.095 0.000 2.390 45 D HA 0.317 4.957 4.640 -0.001 0.000 0.279 45 D C 1.071 177.424 176.300 0.089 0.000 1.193 45 D CA 0.063 54.117 54.000 0.090 0.000 1.112 45 D CB -0.866 39.979 40.800 0.075 0.000 1.182 45 D HN 0.576 nan 8.370 nan 0.000 0.569 46 G N -0.838 108.010 108.800 0.080 0.000 2.614 46 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.303 46 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.303 46 G C 0.336 175.287 174.900 0.085 0.000 1.270 46 G CA 0.707 45.857 45.100 0.084 0.000 0.988 46 G HN 0.699 nan 8.290 nan 0.000 0.551 50 L N 1.509 122.729 121.223 -0.006 0.000 2.046 50 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 50 L C 2.421 179.233 176.870 -0.097 0.000 1.077 50 L CA 1.279 56.074 54.840 -0.075 0.000 0.747 50 L CB -0.347 41.697 42.059 -0.025 0.000 0.896 50 L HN 0.092 nan 8.230 nan 0.000 0.432 51 V N -0.796 119.094 119.914 -0.041 0.000 2.427 51 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 51 V C 2.559 178.621 176.094 -0.053 0.000 1.051 51 V CA 1.904 64.184 62.300 -0.033 0.000 1.048 51 V CB -0.305 31.519 31.823 0.001 0.000 0.666 51 V HN 0.388 nan 8.190 nan 0.000 0.456 52 S N -0.466 115.209 115.700 -0.043 0.000 2.356 52 S HA -0.321 4.148 4.470 -0.001 0.000 0.223 52 S C 1.978 176.499 174.600 -0.131 0.000 1.032 52 S CA 1.902 60.087 58.200 -0.024 0.000 1.005 52 S CB -0.421 62.825 63.200 0.076 0.000 0.867 52 S HN 0.697 nan 8.310 nan 0.000 0.449 53 Q N 0.998 120.547 119.800 -0.420 0.000 2.077 53 Q HA -0.161 4.178 4.340 -0.001 0.000 0.206 53 Q C 2.253 178.047 176.000 -0.344 0.000 0.989 53 Q CA 1.788 57.087 55.803 -0.840 0.000 0.853 53 Q CB -0.656 27.371 28.738 -1.184 0.000 0.907 53 Q HN 0.590 nan 8.270 nan 0.000 0.418 54 G N -0.138 108.531 108.800 -0.218 0.000 2.422 54 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 54 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 54 G C 1.402 176.260 174.900 -0.069 0.000 1.146 54 G CA 1.035 46.065 45.100 -0.115 0.000 0.769 54 G HN 0.314 nan 8.290 nan 0.000 0.547 55 V N 0.712 120.593 119.914 -0.055 0.000 2.379 55 V HA -0.079 4.040 4.120 -0.001 0.000 0.245 55 V C 2.933 179.018 176.094 -0.016 0.000 1.044 55 V CA 1.439 63.726 62.300 -0.022 0.000 1.036 55 V CB -0.404 31.415 31.823 -0.006 0.000 0.664 55 V HN 0.180 nan 8.190 nan 0.000 0.453 56 R N 0.293 120.785 120.500 -0.013 0.000 2.092 56 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 56 R C 2.200 178.506 176.300 0.010 0.000 1.119 56 R CA 1.202 57.314 56.100 0.020 0.000 0.970 56 R CB -0.557 29.796 30.300 0.088 0.000 0.864 56 R HN 0.629 nan 8.270 nan 0.000 0.440 57 E N 0.454 120.643 120.200 -0.019 0.000 2.070 57 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 57 E C 1.538 178.132 176.600 -0.010 0.000 1.004 57 E CA 1.512 57.902 56.400 -0.015 0.000 0.805 57 E CB -0.093 29.582 29.700 -0.042 0.000 0.744 57 E HN 0.297 nan 8.360 nan 0.000 0.451 58 A N -0.075 122.735 122.820 -0.016 0.000 2.259 58 A HA 0.239 4.559 4.320 -0.001 0.000 0.208 58 A C 1.563 179.141 177.584 -0.010 0.000 1.201 58 A CA 0.808 52.836 52.037 -0.014 0.000 0.824 58 A CB -0.349 18.641 19.000 -0.017 0.000 0.838 58 A HN 0.361 nan 8.150 nan 0.000 0.485 59 G N -1.822 106.975 108.800 -0.004 0.000 2.143 59 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.248 59 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.248 59 G C 0.681 175.578 174.900 -0.005 0.000 0.991 59 G CA 0.421 45.520 45.100 -0.002 0.000 0.689 59 G HN 1.337 nan 8.290 nan 0.000 0.522 60 G N -1.284 107.513 108.800 -0.005 0.000 2.557 60 G HA2 0.628 4.587 3.960 -0.001 0.000 0.292 60 G HA3 0.628 4.587 3.960 -0.001 0.000 0.292 60 G C -0.114 174.784 174.900 -0.004 0.000 1.237 60 G CA 0.398 45.495 45.100 -0.004 0.000 0.978 60 G HN 0.537 nan 8.290 nan 0.000 0.498 61 T N -0.506 114.044 114.554 -0.007 0.000 2.824 61 T HA 0.481 4.831 4.350 -0.001 0.000 0.280 61 T C -0.800 173.870 174.700 -0.051 0.000 0.995 61 T CA -0.294 61.790 62.100 -0.027 0.000 1.009 61 T CB 1.642 70.491 68.868 -0.032 0.000 0.955 61 T HN 0.520 nan 8.240 nan 0.000 0.452 62 V N 4.595 124.462 119.914 -0.079 0.000 2.577 62 V HA 0.652 4.771 4.120 -0.001 0.000 0.303 62 V C -1.084 174.884 176.094 -0.210 0.000 1.042 62 V CA -0.562 61.666 62.300 -0.119 0.000 0.872 62 V CB 1.626 33.422 31.823 -0.047 0.000 0.998 62 V HN 0.714 nan 8.190 nan 0.000 0.423 63 V N 6.069 125.723 119.914 -0.433 0.000 2.435 63 V HA 0.774 4.894 4.120 -0.001 0.000 0.290 63 V C 0.820 176.699 176.094 -0.357 0.000 1.030 63 V CA -0.001 61.975 62.300 -0.541 0.000 0.881 63 V CB 1.414 32.549 31.823 -1.148 0.000 0.983 63 V HN 1.015 nan 8.190 nan 0.000 0.445 64 G N 4.633 113.337 108.800 -0.159 0.000 2.356 64 G HA2 0.655 4.615 3.960 -0.001 0.000 0.322 64 G HA3 0.655 4.615 3.960 -0.001 0.000 0.322 64 G C -0.715 174.193 174.900 0.013 0.000 1.125 64 G CA -0.500 44.577 45.100 -0.039 0.000 0.885 64 G HN 0.483 nan 8.290 nan 0.000 0.467 65 I N 3.093 123.705 120.570 0.070 0.000 2.330 65 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 65 I C -0.007 176.128 176.117 0.029 0.000 1.025 65 I CA -0.476 60.870 61.300 0.077 0.000 1.197 65 I CB 0.954 39.030 38.000 0.126 0.000 1.358 65 I HN 0.202 nan 8.210 nan 0.000 0.467 66 L N 8.398 129.620 121.223 -0.001 0.000 2.343 66 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 66 L C -2.023 174.785 176.870 -0.103 0.000 1.056 66 L CA -1.613 53.202 54.840 -0.042 0.000 0.804 66 L CB 1.510 43.545 42.059 -0.039 0.000 1.203 66 L HN 0.321 nan 8.230 nan 0.000 0.440 67 P HA 0.070 nan 4.420 nan 0.000 0.276 67 P C -0.194 176.953 177.300 -0.255 0.000 1.252 67 P CA -0.384 62.508 63.100 -0.346 0.000 0.802 67 P CB 1.035 32.217 31.700 -0.863 0.000 1.035 68 D N 1.245 121.516 120.400 -0.215 0.000 1.499 68 D HA -0.263 4.377 4.640 -0.001 0.000 0.618 68 D C 0.366 176.609 176.300 -0.095 0.000 0.722 68 D CA 1.870 55.794 54.000 -0.127 0.000 1.719 68 D CB -0.550 40.186 40.800 -0.107 0.000 0.667 68 D HN 0.524 nan 8.370 nan 0.000 0.275 69 E N 0.397 120.547 120.200 -0.083 0.000 2.364 69 E HA 0.255 4.605 4.350 -0.001 0.000 0.270 69 E C -0.456 176.121 176.600 -0.038 0.000 1.398 69 E CA -0.197 56.175 56.400 -0.046 0.000 1.721 69 E CB 0.579 30.266 29.700 -0.023 0.000 1.525 69 E HN 0.185 nan 8.360 nan 0.000 0.446 70 E N -0.063 120.105 120.200 -0.054 0.000 2.212 70 E HA 0.427 4.776 4.350 -0.001 0.000 0.270 70 E C 0.238 176.827 176.600 -0.018 0.000 0.956 70 E CA -0.219 56.165 56.400 -0.027 0.000 0.825 70 E CB 1.434 31.113 29.700 -0.036 0.000 1.167 70 E HN 0.194 nan 8.360 nan 0.000 0.400 71 A N 2.343 125.160 122.820 -0.004 0.000 1.911 71 A HA 0.501 4.820 4.320 -0.001 0.000 0.212 71 A C 0.893 178.473 177.584 -0.007 0.000 1.189 71 A CA 1.032 53.065 52.037 -0.007 0.000 0.639 71 A CB -0.660 18.337 19.000 -0.006 0.000 0.839 71 A HN 0.895 nan 8.150 nan 0.000 0.449 72 G N -0.310 108.493 108.800 0.005 0.000 2.650 72 G HA2 0.112 4.072 3.960 -0.001 0.000 0.686 72 G HA3 0.112 4.072 3.960 -0.001 0.000 0.686 72 G C -0.593 174.312 174.900 0.008 0.000 1.205 72 G CA -0.318 44.788 45.100 0.010 0.000 0.781 72 G HN 1.276 nan 8.290 nan 0.000 0.648 73 N N 1.630 120.348 118.700 0.030 0.000 2.453 73 N HA 0.513 5.253 4.740 -0.001 0.000 0.253 73 N C -0.571 174.918 175.510 -0.036 0.000 1.252 73 N CA -0.898 52.170 53.050 0.031 0.000 0.917 73 N CB 0.947 39.505 38.487 0.118 0.000 1.117 73 N HN 0.359 nan 8.380 nan 0.000 0.442 74 P HA -0.139 nan 4.420 nan 0.000 0.231 74 P C -0.249 176.839 177.300 -0.354 0.000 1.158 74 P CA 1.139 64.062 63.100 -0.296 0.000 0.763 74 P CB -0.118 31.334 31.700 -0.413 0.000 0.805 75 Y N -0.501 119.795 120.300 -0.007 0.000 2.468 75 Y HA 0.231 4.780 4.550 -0.001 0.000 0.268 75 Y C 1.418 177.305 175.900 -0.022 0.000 1.177 75 Y CA -0.468 57.625 58.100 -0.011 0.000 1.265 75 Y CB -0.460 37.996 38.460 -0.007 0.000 1.103 75 Y HN -0.179 nan 8.280 nan 0.000 0.522 76 L N 0.186 121.452 121.223 0.071 0.000 2.410 76 L HA 0.050 4.390 4.340 -0.001 0.000 0.273 76 L C 1.293 178.158 176.870 -0.007 0.000 1.144 76 L CA 0.039 54.891 54.840 0.021 0.000 0.863 76 L CB 0.922 42.978 42.059 -0.006 0.000 1.140 76 L HN 0.143 nan 8.230 nan 0.000 0.463 77 S N 2.066 117.751 115.700 -0.025 0.000 2.402 77 S HA 0.006 4.475 4.470 -0.001 0.000 0.229 77 S C 0.477 175.048 174.600 -0.048 0.000 1.021 77 S CA 0.509 58.689 58.200 -0.033 0.000 0.974 77 S CB 0.152 63.324 63.200 -0.047 0.000 0.800 77 S HN 0.436 nan 8.310 nan 0.000 0.484 78 V N 0.505 120.376 119.914 -0.072 0.000 2.777 78 V HA 0.655 4.774 4.120 -0.001 0.000 0.306 78 V C -0.984 175.069 176.094 -0.068 0.000 1.112 78 V CA -1.080 61.180 62.300 -0.068 0.000 0.917 78 V CB 1.653 33.426 31.823 -0.083 0.000 1.018 78 V HN 0.197 nan 8.190 nan 0.000 0.426 79 A N 4.306 127.101 122.820 -0.042 0.000 2.256 79 A HA 0.785 5.104 4.320 -0.001 0.000 0.317 79 A C -0.633 176.939 177.584 -0.020 0.000 1.318 79 A CA -0.462 51.556 52.037 -0.031 0.000 0.894 79 A CB 1.016 20.002 19.000 -0.023 0.000 1.165 79 A HN 0.750 nan 8.150 nan 0.000 0.525 80 V N 4.678 124.585 119.914 -0.011 0.000 2.318 80 V HA 0.164 4.284 4.120 -0.001 0.000 0.271 80 V C 0.250 176.346 176.094 0.004 0.000 1.030 80 V CA -0.421 61.883 62.300 0.007 0.000 0.844 80 V CB 0.756 32.601 31.823 0.037 0.000 1.015 80 V HN 0.854 nan 8.190 nan 0.000 0.460 81 K N 2.669 123.067 120.400 -0.004 0.000 2.298 81 K HA 0.335 4.654 4.320 -0.001 0.000 0.280 81 K C 1.030 177.624 176.600 -0.009 0.000 1.032 81 K CA 0.173 56.451 56.287 -0.014 0.000 0.958 81 K CB 1.317 33.806 32.500 -0.017 0.000 0.978 81 K HN 0.818 nan 8.250 nan 0.000 0.472 82 T N -1.951 112.591 114.554 -0.020 0.000 3.026 82 T HA 0.180 4.529 4.350 -0.001 0.000 0.245 82 T C 1.349 176.037 174.700 -0.021 0.000 1.004 82 T CA 0.443 62.534 62.100 -0.013 0.000 1.069 82 T CB 0.260 69.120 68.868 -0.012 0.000 1.005 82 T HN 0.781 nan 8.240 nan 0.000 0.472 83 G N 1.320 110.097 108.800 -0.037 0.000 2.176 83 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.253 83 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.253 83 G C -0.261 174.615 174.900 -0.041 0.000 0.979 83 G CA 0.122 45.200 45.100 -0.036 0.000 0.641 83 G HN 0.550 nan 8.290 nan 0.000 0.530 84 L N 1.652 122.846 121.223 -0.049 0.000 2.375 84 L HA 0.594 4.934 4.340 -0.001 0.000 0.268 84 L C 0.732 177.550 176.870 -0.087 0.000 1.058 84 L CA -0.880 53.935 54.840 -0.041 0.000 0.803 84 L CB 1.062 43.114 42.059 -0.012 0.000 1.212 84 L HN 0.431 nan 8.230 nan 0.000 0.451 85 D N -0.556 119.815 120.400 -0.048 0.000 2.384 85 D HA 0.065 4.705 4.640 -0.001 0.000 0.244 85 D C 1.156 177.414 176.300 -0.070 0.000 1.251 85 D CA -0.126 53.834 54.000 -0.067 0.000 0.961 85 D CB 0.287 41.119 40.800 0.052 0.000 1.116 85 D HN 0.285 nan 8.370 nan 0.000 0.484 86 F N -0.548 119.420 119.950 0.030 0.000 2.045 86 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 86 F C 1.778 177.594 175.800 0.025 0.000 1.114 86 F CA 1.593 59.607 58.000 0.023 0.000 1.207 86 F CB -0.862 38.149 39.000 0.018 0.000 0.964 86 F HN 0.256 nan 8.300 nan 0.000 0.486 90 S N 1.027 116.715 115.700 -0.021 0.000 2.383 90 S HA -0.056 4.414 4.470 -0.001 0.000 0.229 90 S C 1.486 175.909 174.600 -0.294 0.000 1.030 90 S CA 1.778 59.877 58.200 -0.168 0.000 1.002 90 S CB -0.319 62.715 63.200 -0.275 0.000 0.829 90 S HN 0.264 nan 8.310 nan 0.000 0.467 91 F N 0.837 120.789 119.950 0.003 0.000 2.234 91 F HA -0.030 4.497 4.527 -0.001 0.000 0.299 91 F C 2.403 178.191 175.800 -0.020 0.000 1.087 91 F CA 0.781 58.775 58.000 -0.010 0.000 1.340 91 F CB -0.662 38.332 39.000 -0.010 0.000 1.031 91 F HN 0.157 nan 8.300 nan 0.000 0.500 92 V N -0.302 119.676 119.914 0.107 0.000 2.719 92 V HA -0.128 3.992 4.120 -0.001 0.000 0.252 92 V C 1.963 178.055 176.094 -0.004 0.000 1.065 92 V CA 1.347 63.679 62.300 0.053 0.000 1.086 92 V CB -0.319 31.533 31.823 0.049 0.000 0.700 92 V HN 0.412 nan 8.190 nan 0.000 0.467 93 L N -0.399 120.814 121.223 -0.016 0.000 2.056 93 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 93 L C 2.472 179.281 176.870 -0.102 0.000 1.078 93 L CA 2.168 56.989 54.840 -0.031 0.000 0.749 93 L CB -0.287 41.764 42.059 -0.013 0.000 0.901 93 L HN 0.367 nan 8.230 nan 0.000 0.433 94 L N -0.430 120.727 121.223 -0.110 0.000 2.141 94 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 94 L C 2.786 179.596 176.870 -0.100 0.000 1.094 94 L CA 0.605 55.379 54.840 -0.111 0.000 0.763 94 L CB -0.540 41.450 42.059 -0.116 0.000 0.908 94 L HN 0.246 nan 8.230 nan 0.000 0.437 95 R N 0.233 120.687 120.500 -0.076 0.000 2.159 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 95 R C 1.220 177.416 176.300 -0.172 0.000 1.131 95 R CA 0.870 56.920 56.100 -0.084 0.000 0.982 95 R CB -0.898 29.372 30.300 -0.051 0.000 0.868 95 R HN 0.500 nan 8.270 nan 0.000 0.453 96 N N 0.573 119.095 118.700 -0.297 0.000 2.362 96 N HA 0.089 4.828 4.740 -0.001 0.000 0.204 96 N C -0.275 174.953 175.510 -0.471 0.000 1.166 96 N CA 0.118 52.840 53.050 -0.548 0.000 0.831 96 N CB 0.614 38.388 38.487 -1.189 0.000 1.008 96 N HN 0.085 nan 8.380 nan 0.000 0.472 97 A N -0.013 122.653 122.820 -0.257 0.000 2.337 97 A HA 0.417 4.736 4.320 -0.001 0.000 0.329 97 A C 0.264 177.775 177.584 -0.121 0.000 1.146 97 A CA -0.590 51.344 52.037 -0.171 0.000 0.800 97 A CB 1.422 20.349 19.000 -0.122 0.000 1.220 97 A HN -0.037 nan 8.150 nan 0.000 0.472 98 D N -0.087 120.249 120.400 -0.107 0.000 2.380 98 D HA 0.218 4.857 4.640 -0.001 0.000 0.212 98 D C -0.178 176.067 176.300 -0.090 0.000 1.021 98 D CA 1.020 54.966 54.000 -0.090 0.000 0.884 98 D CB 1.278 42.022 40.800 -0.093 0.000 1.001 98 D HN 0.301 nan 8.370 nan 0.000 0.506 99 V N 0.538 120.390 119.914 -0.102 0.000 3.077 99 V HA 0.351 4.470 4.120 -0.001 0.000 0.299 99 V C -1.706 174.341 176.094 -0.079 0.000 1.276 99 V CA -0.674 61.569 62.300 -0.094 0.000 0.993 99 V CB 2.521 34.261 31.823 -0.139 0.000 1.076 99 V HN -0.252 nan 8.190 nan 0.000 0.434 100 V N 5.473 125.353 119.914 -0.056 0.000 2.555 100 V HA 0.674 4.794 4.120 -0.001 0.000 0.302 100 V C -0.575 175.494 176.094 -0.042 0.000 1.038 100 V CA -0.574 61.699 62.300 -0.044 0.000 0.887 100 V CB 1.965 33.766 31.823 -0.035 0.000 0.991 100 V HN 0.676 nan 8.190 nan 0.000 0.434 101 V N 3.146 123.036 119.914 -0.039 0.000 2.444 101 V HA 0.497 4.616 4.120 -0.001 0.000 0.294 101 V C 0.030 176.100 176.094 -0.039 0.000 1.022 101 V CA -0.283 61.993 62.300 -0.040 0.000 0.850 101 V CB 1.903 33.704 31.823 -0.036 0.000 0.992 101 V HN 0.872 nan 8.190 nan 0.000 0.426 102 S N 5.448 121.118 115.700 -0.050 0.000 2.525 102 S HA 0.803 5.273 4.470 -0.001 0.000 0.290 102 S C -0.736 173.820 174.600 -0.072 0.000 1.152 102 S CA -0.464 57.699 58.200 -0.061 0.000 1.072 102 S CB 0.663 63.825 63.200 -0.063 0.000 1.027 102 S HN 0.565 nan 8.310 nan 0.000 0.500 103 I N 4.067 124.591 120.570 -0.078 0.000 2.500 103 I HA 0.442 4.612 4.170 -0.001 0.000 0.286 103 I C 0.907 176.934 176.117 -0.151 0.000 1.063 103 I CA -0.367 60.888 61.300 -0.075 0.000 1.062 103 I CB 1.321 39.309 38.000 -0.020 0.000 1.223 103 I HN 0.974 nan 8.210 nan 0.000 0.435 104 G N 4.875 113.561 108.800 -0.190 0.000 2.629 104 G HA2 0.030 3.989 3.960 -0.001 0.000 0.313 104 G HA3 0.030 3.989 3.960 -0.001 0.000 0.313 104 G C 0.446 174.892 174.900 -0.757 0.000 1.217 104 G CA 0.339 45.161 45.100 -0.463 0.000 0.994 104 G HN 1.842 nan 8.290 nan 0.000 0.549 105 G N -1.898 105.874 108.800 -1.713 0.000 2.719 105 G HA2 0.387 4.346 3.960 -0.001 0.000 0.686 105 G HA3 0.387 4.346 3.960 -0.001 0.000 0.686 105 G C -0.341 174.385 174.900 -0.291 0.000 1.201 105 G CA 0.839 45.436 45.100 -0.838 0.000 0.768 105 G HN 1.099 nan 8.290 nan 0.000 0.629 106 E N 0.197 120.425 120.200 0.046 0.000 3.362 106 E HA 0.504 4.853 4.350 -0.001 0.000 0.253 106 E C 1.999 178.714 176.600 0.191 0.000 0.962 106 E CA -0.647 55.913 56.400 0.266 0.000 1.399 106 E CB 0.266 30.103 29.700 0.227 0.000 1.668 106 E HN 0.507 nan 8.360 nan 0.000 0.563 107 I N 1.444 122.078 120.570 0.107 0.000 2.361 107 I HA -0.135 4.034 4.170 -0.001 0.000 0.251 107 I C 1.873 177.892 176.117 -0.164 0.000 1.133 107 I CA 1.926 63.173 61.300 -0.087 0.000 1.413 107 I CB -0.689 37.297 38.000 -0.024 0.000 1.073 107 I HN 0.545 nan 8.210 nan 0.000 0.424 108 G N -1.198 107.546 108.800 -0.092 0.000 2.418 108 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 108 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 108 G C 1.600 176.427 174.900 -0.121 0.000 1.158 108 G CA 1.316 46.362 45.100 -0.090 0.000 0.771 108 G HN 0.392 nan 8.290 nan 0.000 0.545 109 T N 1.491 115.974 114.554 -0.118 0.000 2.821 109 T HA 0.104 4.454 4.350 -0.001 0.000 0.267 109 T C 2.798 177.378 174.700 -0.200 0.000 1.046 109 T CA 1.260 63.282 62.100 -0.130 0.000 1.139 109 T CB -0.258 68.545 68.868 -0.108 0.000 0.871 109 T HN 0.363 nan 8.240 nan 0.000 0.454 110 A N 1.262 123.872 122.820 -0.350 0.000 1.902 110 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 110 A C 2.242 179.585 177.584 -0.402 0.000 1.181 110 A CA 1.117 52.802 52.037 -0.586 0.000 0.623 110 A CB -0.735 17.397 19.000 -1.447 0.000 0.818 110 A HN 0.522 nan 8.150 nan 0.000 0.443 111 I N -0.507 119.879 120.570 -0.306 0.000 2.315 111 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 111 I C 2.428 178.432 176.117 -0.189 0.000 1.117 111 I CA 1.489 62.679 61.300 -0.182 0.000 1.404 111 I CB -0.362 37.574 38.000 -0.106 0.000 1.071 111 I HN 0.433 nan 8.210 nan 0.000 0.419 112 E N 0.850 120.913 120.200 -0.227 0.000 2.107 112 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 112 E C 2.295 178.803 176.600 -0.154 0.000 0.982 112 E CA 1.040 57.291 56.400 -0.249 0.000 0.809 112 E CB 0.005 29.584 29.700 -0.201 0.000 0.756 112 E HN 0.460 nan 8.360 nan 0.000 0.459 113 I N 0.654 121.148 120.570 -0.128 0.000 2.142 113 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 113 I C 2.111 178.213 176.117 -0.024 0.000 1.078 113 I CA 0.830 62.087 61.300 -0.072 0.000 1.343 113 I CB -0.107 37.846 38.000 -0.078 0.000 1.046 113 I HN 0.108 nan 8.210 nan 0.000 0.405 114 L N 0.646 121.837 121.223 -0.053 0.000 2.083 114 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 114 L C 2.503 179.455 176.870 0.136 0.000 1.083 114 L CA 2.004 56.855 54.840 0.019 0.000 0.752 114 L CB -1.370 40.667 42.059 -0.036 0.000 0.899 114 L HN 0.235 nan 8.230 nan 0.000 0.433 115 G N -1.490 107.369 108.800 0.098 0.000 2.408 115 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 115 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 115 G C 1.718 176.708 174.900 0.150 0.000 1.150 115 G CA 0.696 45.929 45.100 0.223 0.000 0.776 115 G HN 0.481 nan 8.290 nan 0.000 0.542 116 A N 0.177 123.028 122.820 0.051 0.000 1.908 116 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 116 A C 2.189 179.831 177.584 0.097 0.000 1.181 116 A CA 1.777 53.840 52.037 0.043 0.000 0.627 116 A CB -0.705 18.303 19.000 0.014 0.000 0.818 116 A HN 0.519 nan 8.150 nan 0.000 0.445 117 Y N 0.492 120.805 120.300 0.022 0.000 2.163 117 Y HA -0.045 4.504 4.550 -0.001 0.000 0.288 117 Y C 2.592 178.520 175.900 0.047 0.000 1.136 117 Y CA 1.395 59.518 58.100 0.038 0.000 1.147 117 Y CB -0.492 37.991 38.460 0.038 0.000 0.987 117 Y HN 0.292 nan 8.280 nan 0.000 0.509 118 A N 0.262 123.163 122.820 0.135 0.000 2.024 118 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 118 A C 1.950 179.511 177.584 -0.039 0.000 1.164 118 A CA 1.726 53.784 52.037 0.034 0.000 0.643 118 A CB -1.006 18.076 19.000 0.138 0.000 0.806 118 A HN 0.563 nan 8.150 nan 0.000 0.451 119 L N -1.126 120.097 121.223 0.001 0.000 2.611 119 L HA 0.237 4.577 4.340 -0.001 0.000 0.229 119 L C 1.411 178.248 176.870 -0.055 0.000 1.137 119 L CA 0.337 55.172 54.840 -0.008 0.000 0.901 119 L CB -0.302 41.782 42.059 0.042 0.000 1.098 119 L HN 0.532 nan 8.230 nan 0.000 0.456 120 G N 0.882 109.612 108.800 -0.116 0.000 2.246 120 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.273 120 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.273 120 G C 0.007 174.873 174.900 -0.056 0.000 1.055 120 G CA 0.012 45.039 45.100 -0.121 0.000 0.851 120 G HN 0.203 nan 8.290 nan 0.000 0.500 121 K N 0.944 121.326 120.400 -0.030 0.000 2.240 121 K HA 0.406 4.726 4.320 -0.001 0.000 0.271 121 K C -2.244 174.373 176.600 0.028 0.000 1.018 121 K CA -2.142 54.139 56.287 -0.010 0.000 0.874 121 K CB 2.299 34.788 32.500 -0.018 0.000 1.098 121 K HN 0.173 nan 8.250 nan 0.000 0.458 122 P HA 0.044 nan 4.420 nan 0.000 0.268 122 P C -0.324 177.023 177.300 0.078 0.000 1.204 122 P CA -0.220 62.940 63.100 0.099 0.000 0.768 122 P CB 0.694 32.444 31.700 0.083 0.000 0.842 123 V N 5.343 125.338 119.914 0.135 0.000 2.555 123 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 123 V C 0.516 176.671 176.094 0.103 0.000 1.038 123 V CA -0.650 61.698 62.300 0.080 0.000 0.887 123 V CB 1.750 33.611 31.823 0.064 0.000 0.991 123 V HN 0.390 nan 8.190 nan 0.000 0.434 124 I N 5.500 126.086 120.570 0.026 0.000 2.382 124 I HA 0.395 4.565 4.170 -0.001 0.000 0.285 124 I C -0.563 175.533 176.117 -0.036 0.000 1.007 124 I CA -0.369 60.938 61.300 0.011 0.000 1.142 124 I CB 1.490 39.465 38.000 -0.041 0.000 1.289 124 I HN 0.341 nan 8.210 nan 0.000 0.453 125 L N 6.446 127.634 121.223 -0.060 0.000 2.290 125 L HA 0.286 4.625 4.340 -0.001 0.000 0.284 125 L C -0.226 176.536 176.870 -0.179 0.000 1.078 125 L CA -0.653 54.118 54.840 -0.115 0.000 0.815 125 L CB 1.007 42.984 42.059 -0.136 0.000 1.162 125 L HN 0.435 nan 8.230 nan 0.000 0.435 126 L N 5.658 126.779 121.223 -0.170 0.000 2.358 126 L HA 0.264 4.604 4.340 -0.001 0.000 0.274 126 L C 0.396 177.089 176.870 -0.295 0.000 1.136 126 L CA -0.123 54.601 54.840 -0.193 0.000 0.970 126 L CB -0.376 41.621 42.059 -0.103 0.000 1.314 126 L HN 0.437 nan 8.230 nan 0.000 0.427 127 R N 2.736 122.895 120.500 -0.570 0.000 2.811 127 R HA 0.313 4.652 4.340 -0.001 0.000 0.265 127 R C 1.217 177.170 176.300 -0.578 0.000 1.026 127 R CA 0.534 56.102 56.100 -0.886 0.000 1.142 127 R CB -0.291 28.749 30.300 -2.099 0.000 1.027 127 R HN 0.826 nan 8.270 nan 0.000 0.465 128 G N -0.135 108.471 108.800 -0.324 0.000 2.199 128 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 128 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 128 G C 0.745 175.671 174.900 0.043 0.000 0.982 128 G CA 0.833 45.989 45.100 0.093 0.000 0.632 128 G HN 0.678 nan 8.290 nan 0.000 0.529 129 T N -0.981 113.553 114.554 -0.032 0.000 3.107 129 T HA 0.504 4.854 4.350 -0.001 0.000 0.249 129 T C 2.052 176.782 174.700 0.050 0.000 1.096 129 T CA 1.307 63.417 62.100 0.017 0.000 1.012 129 T CB 0.407 69.270 68.868 -0.008 0.000 0.977 129 T HN 2.377 nan 8.240 nan 0.000 0.527 130 G N 0.701 109.511 108.800 0.016 0.000 2.593 130 G HA2 0.270 4.230 3.960 -0.001 0.000 0.237 130 G HA3 0.270 4.230 3.960 -0.001 0.000 0.237 130 G C 0.577 175.461 174.900 -0.027 0.000 1.312 130 G CA -0.184 44.936 45.100 0.034 0.000 0.896 130 G HN 1.683 nan 8.290 nan 0.000 0.574 131 G N -1.452 107.361 108.800 0.021 0.000 2.581 131 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.291 131 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.291 131 G C 0.910 175.705 174.900 -0.176 0.000 1.277 131 G CA 1.419 46.465 45.100 -0.089 0.000 0.959 131 G HN 1.711 nan 8.290 nan 0.000 0.554 132 W N 0.400 121.599 121.300 -0.169 0.000 2.584 132 W HA 0.148 4.808 4.660 -0.000 0.000 0.264 132 W C 3.116 179.554 176.519 -0.134 0.000 1.264 132 W CA 1.460 58.730 57.345 -0.126 0.000 1.306 132 W CB -0.244 29.143 29.460 -0.123 0.000 1.110 132 W HN 0.541 nan 8.180 nan 0.000 0.606 133 T N -0.197 114.374 114.554 0.028 0.000 2.720 133 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 133 T C 1.044 175.702 174.700 -0.069 0.000 1.037 133 T CA 1.832 63.910 62.100 -0.038 0.000 1.144 133 T CB -0.257 68.547 68.868 -0.106 0.000 0.864 133 T HN 0.052 nan 8.240 nan 0.000 0.444 134 D N 0.101 120.446 120.400 -0.091 0.000 2.216 134 D HA 0.064 4.704 4.640 -0.001 0.000 0.208 134 D C 2.248 178.492 176.300 -0.094 0.000 0.960 134 D CA 0.477 54.415 54.000 -0.103 0.000 0.861 134 D CB -0.200 40.548 40.800 -0.087 0.000 0.985 134 D HN 0.242 nan 8.370 nan 0.000 0.493 135 R N 0.486 120.893 120.500 -0.154 0.000 2.081 135 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 135 R C 2.130 178.379 176.300 -0.086 0.000 1.131 135 R CA 0.843 56.791 56.100 -0.254 0.000 0.960 135 R CB -0.330 29.552 30.300 -0.696 0.000 0.856 135 R HN 0.043 nan 8.270 nan 0.000 0.436 136 I N 1.271 121.914 120.570 0.121 0.000 2.700 136 I HA -0.195 3.974 4.170 -0.001 0.000 0.261 136 I C 1.915 178.068 176.117 0.061 0.000 1.219 136 I CA 1.406 62.834 61.300 0.214 0.000 1.463 136 I CB -0.159 37.989 38.000 0.246 0.000 1.092 136 I HN 0.271 nan 8.210 nan 0.000 0.452 137 S N -0.654 115.049 115.700 0.005 0.000 2.453 137 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 137 S C 1.678 176.273 174.600 -0.008 0.000 1.005 137 S CA 0.453 58.641 58.200 -0.020 0.000 0.949 137 S CB -0.405 62.770 63.200 -0.041 0.000 0.774 137 S HN 0.486 nan 8.310 nan 0.000 0.510 138 Q N 1.246 121.042 119.800 -0.007 0.000 2.482 138 Q HA 0.152 4.492 4.340 -0.001 0.000 0.209 138 Q C 1.225 177.228 176.000 0.004 0.000 0.961 138 Q CA 0.699 56.499 55.803 -0.004 0.000 0.945 138 Q CB 0.070 28.795 28.738 -0.020 0.000 1.012 138 Q HN 0.767 nan 8.270 nan 0.000 0.515 139 V N -2.746 117.176 119.914 0.013 0.000 2.778 139 V HA 0.386 4.505 4.120 -0.001 0.000 0.356 139 V C 0.069 176.160 176.094 -0.004 0.000 1.283 139 V CA -0.444 61.865 62.300 0.015 0.000 1.247 139 V CB -0.354 31.493 31.823 0.040 0.000 1.408 139 V HN -0.044 nan 8.190 nan 0.000 0.620 140 L N 1.177 122.390 121.223 -0.016 0.000 2.375 140 L HA 0.565 4.905 4.340 -0.001 0.000 0.271 140 L C -0.080 176.787 176.870 -0.005 0.000 1.107 140 L CA -0.491 54.327 54.840 -0.037 0.000 0.806 140 L CB 1.772 43.793 42.059 -0.063 0.000 1.146 140 L HN 0.239 nan 8.230 nan 0.000 0.447 141 I N 2.872 123.459 120.570 0.027 0.000 2.315 141 I HA 0.118 4.288 4.170 -0.001 0.000 0.291 141 I C -0.023 176.172 176.117 0.130 0.000 1.006 141 I CA -0.067 61.283 61.300 0.082 0.000 1.265 141 I CB 0.713 38.780 38.000 0.112 0.000 1.387 141 I HN 0.695 nan 8.210 nan 0.000 0.475 142 D N 4.941 125.392 120.400 0.086 0.000 3.041 142 D HA -0.192 4.447 4.640 -0.001 0.000 0.220 142 D C 1.152 177.450 176.300 -0.004 0.000 1.157 142 D CA 1.262 55.309 54.000 0.078 0.000 0.876 142 D CB -1.134 39.776 40.800 0.184 0.000 1.107 142 D HN 1.125 nan 8.370 nan 0.000 0.422 143 G N 0.133 108.915 108.800 -0.031 0.000 2.166 143 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.260 143 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.260 143 G C 0.880 175.672 174.900 -0.181 0.000 0.986 143 G CA 1.243 46.298 45.100 -0.076 0.000 0.683 143 G HN 0.525 nan 8.290 nan 0.000 0.527 144 K N -1.933 118.280 120.400 -0.312 0.000 2.589 144 K HA 0.271 4.590 4.320 -0.001 0.000 0.218 144 K C -0.387 175.751 176.600 -0.770 0.000 1.468 144 K CA -0.050 55.857 56.287 -0.633 0.000 1.002 144 K CB 1.126 33.041 32.500 -0.976 0.000 1.200 144 K HN 0.328 nan 8.250 nan 0.000 0.614 145 Y N 0.090 120.364 120.300 -0.043 0.000 2.499 145 Y HA 0.269 4.819 4.550 -0.001 0.000 0.347 145 Y C 0.533 176.270 175.900 -0.272 0.000 0.987 145 Y CA -1.205 56.857 58.100 -0.063 0.000 1.044 145 Y CB 1.273 39.770 38.460 0.062 0.000 1.245 145 Y HN -0.251 nan 8.280 nan 0.000 0.461 146 L N 2.035 122.897 121.223 -0.602 0.000 2.592 146 L HA 0.181 4.521 4.340 -0.001 0.000 0.227 146 L C -0.166 176.473 176.870 -0.386 0.000 1.127 146 L CA 0.822 55.260 54.840 -0.670 0.000 0.884 146 L CB -1.347 40.102 42.059 -1.017 0.000 1.065 146 L HN 0.863 nan 8.230 nan 0.000 0.457 147 D N -3.836 116.474 120.400 -0.150 0.000 2.671 147 D HA 0.025 4.665 4.640 -0.001 0.000 0.273 147 D C -0.066 176.294 176.300 0.100 0.000 1.264 147 D CA -0.546 53.483 54.000 0.048 0.000 0.788 147 D CB -0.145 40.733 40.800 0.129 0.000 1.324 147 D HN -0.146 nan 8.370 nan 0.000 0.424 148 N N -0.893 117.840 118.700 0.055 0.000 2.571 148 N HA 0.033 4.772 4.740 -0.001 0.000 0.189 148 N C 0.902 176.403 175.510 -0.015 0.000 1.154 148 N CA 0.237 53.296 53.050 0.015 0.000 0.907 148 N CB 0.146 38.638 38.487 0.008 0.000 0.977 148 N HN 0.123 nan 8.380 nan 0.000 0.449 149 R N 0.621 121.133 120.500 0.020 0.000 2.334 149 R HA 0.183 4.522 4.340 -0.001 0.000 0.216 149 R C -0.202 176.043 176.300 -0.092 0.000 0.905 149 R CA -0.214 55.869 56.100 -0.029 0.000 1.064 149 R CB 0.297 30.593 30.300 -0.007 0.000 1.046 149 R HN 0.056 nan 8.270 nan 0.000 0.508 150 R N 0.995 121.426 120.500 -0.116 0.000 2.828 150 R HA -0.196 4.144 4.340 -0.001 0.000 0.233 150 R C 0.842 177.017 176.300 -0.208 0.000 0.821 150 R CA 0.175 56.038 56.100 -0.395 0.000 0.563 150 R CB -1.932 27.723 30.300 -1.075 0.000 1.117 150 R HN 0.350 nan 8.270 nan 0.000 0.508 151 I N -1.430 119.032 120.570 -0.180 0.000 2.127 151 I HA -0.195 3.975 4.170 -0.001 0.000 0.241 151 I C 1.248 177.239 176.117 -0.211 0.000 1.075 151 I CA 1.528 62.612 61.300 -0.361 0.000 1.334 151 I CB -0.121 37.427 38.000 -0.753 0.000 1.040 151 I HN 0.281 nan 8.210 nan 0.000 0.405 152 V N -0.177 119.671 119.914 -0.110 0.000 3.178 152 V HA 0.275 4.395 4.120 -0.001 0.000 0.302 152 V C -1.018 175.276 176.094 0.333 0.000 1.262 152 V CA -0.815 61.549 62.300 0.107 0.000 1.030 152 V CB 2.160 33.985 31.823 0.002 0.000 1.074 152 V HN 0.230 nan 8.190 nan 0.000 0.438 153 E N 3.955 124.267 120.200 0.186 0.000 2.338 153 E HA 0.323 4.672 4.350 -0.001 0.000 0.272 153 E C -0.944 175.555 176.600 -0.168 0.000 1.029 153 E CA -0.599 55.725 56.400 -0.126 0.000 0.872 153 E CB 0.980 30.473 29.700 -0.346 0.000 1.015 153 E HN 0.546 nan 8.360 nan 0.000 0.417 154 I N 4.747 125.170 120.570 -0.245 0.000 2.331 154 I HA 0.182 4.352 4.170 -0.001 0.000 0.292 154 I C -0.054 175.898 176.117 -0.274 0.000 0.998 154 I CA -0.334 60.888 61.300 -0.130 0.000 1.267 154 I CB 0.459 38.397 38.000 -0.104 0.000 1.386 154 I HN 0.588 nan 8.210 nan 0.000 0.476 155 H N 4.528 123.560 119.070 -0.063 0.000 2.544 155 H HA 0.563 5.118 4.556 -0.001 0.000 0.342 155 H C -0.489 174.791 175.328 -0.081 0.000 1.185 155 H CA -0.527 55.483 56.048 -0.064 0.000 1.264 155 H CB 1.237 30.971 29.762 -0.046 0.000 1.607 155 H HN 0.421 nan 8.280 nan 0.000 0.550 156 Q N 0.526 120.355 119.800 0.048 0.000 2.304 156 Q HA 0.722 5.062 4.340 -0.001 0.000 0.270 156 Q C -1.407 174.564 176.000 -0.048 0.000 1.035 156 Q CA -1.067 54.699 55.803 -0.062 0.000 0.781 156 Q CB 2.914 31.604 28.738 -0.081 0.000 1.261 156 Q HN 0.737 nan 8.270 nan 0.000 0.444 157 A N 1.401 124.128 122.820 -0.155 0.000 2.414 157 A HA 0.560 4.880 4.320 -0.001 0.000 0.306 157 A C -1.217 176.227 177.584 -0.232 0.000 1.054 157 A CA -0.568 51.423 52.037 -0.077 0.000 0.724 157 A CB 0.610 19.593 19.000 -0.028 0.000 1.267 157 A HN 0.958 nan 8.150 nan 0.000 0.418 158 W N 1.078 122.386 121.300 0.012 0.000 3.220 158 W HA 0.345 5.005 4.660 -0.000 0.000 0.328 158 W C 0.635 177.160 176.519 0.011 0.000 1.205 158 W CA 0.314 57.665 57.345 0.010 0.000 1.773 158 W CB 0.915 30.379 29.460 0.007 0.000 1.086 158 W HN 0.589 nan 8.180 nan 0.000 0.622 159 T N -0.697 113.951 114.554 0.158 0.000 2.956 159 T HA 0.158 4.507 4.350 -0.001 0.000 0.312 159 T C 0.832 175.566 174.700 0.056 0.000 1.151 159 T CA -0.590 61.574 62.100 0.106 0.000 1.024 159 T CB 2.204 71.139 68.868 0.112 0.000 1.140 159 T HN -0.380 nan 8.240 nan 0.000 0.473 160 V N 2.406 122.345 119.914 0.043 0.000 2.324 160 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 160 V C 2.436 178.552 176.094 0.035 0.000 1.060 160 V CA 2.325 64.643 62.300 0.030 0.000 1.042 160 V CB -0.444 31.396 31.823 0.028 0.000 0.650 160 V HN 0.952 nan 8.190 nan 0.000 0.450 161 E N -0.178 120.047 120.200 0.041 0.000 2.153 161 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 161 E C 2.272 178.897 176.600 0.042 0.000 0.988 161 E CA 1.431 57.855 56.400 0.040 0.000 0.811 161 E CB -0.055 29.668 29.700 0.038 0.000 0.746 161 E HN 0.733 nan 8.360 nan 0.000 0.466 162 E N -0.422 119.808 120.200 0.050 0.000 2.152 162 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 162 E C 1.859 178.477 176.600 0.031 0.000 0.983 162 E CA 0.732 57.164 56.400 0.053 0.000 0.818 162 E CB -0.033 29.718 29.700 0.085 0.000 0.758 162 E HN 0.328 nan 8.360 nan 0.000 0.467 163 A N 0.503 123.334 122.820 0.019 0.000 1.845 163 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 163 A C 2.379 179.956 177.584 -0.012 0.000 1.195 163 A CA 1.521 53.554 52.037 -0.008 0.000 0.616 163 A CB -0.796 18.197 19.000 -0.012 0.000 0.832 163 A HN 0.198 nan 8.150 nan 0.000 0.443 164 V N 0.223 120.149 119.914 0.020 0.000 2.392 164 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 164 V C 2.701 178.818 176.094 0.040 0.000 1.059 164 V CA 2.301 64.632 62.300 0.051 0.000 1.051 164 V CB -1.004 30.879 31.823 0.100 0.000 0.658 164 V HN 0.749 nan 8.190 nan 0.000 0.455 165 Q N -0.259 119.560 119.800 0.031 0.000 2.152 165 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 165 Q C 2.194 178.192 176.000 -0.004 0.000 0.985 165 Q CA 2.087 57.905 55.803 0.024 0.000 0.863 165 Q CB -0.179 28.576 28.738 0.027 0.000 0.904 165 Q HN 0.668 nan 8.270 nan 0.000 0.422 166 I N 0.051 120.600 120.570 -0.034 0.000 2.353 166 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 166 I C 2.064 178.093 176.117 -0.147 0.000 1.119 166 I CA 0.679 61.920 61.300 -0.099 0.000 1.417 166 I CB -0.126 37.793 38.000 -0.136 0.000 1.078 166 I HN 0.256 nan 8.210 nan 0.000 0.421 167 I N 0.685 121.181 120.570 -0.123 0.000 2.226 167 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 167 I C 2.394 178.453 176.117 -0.098 0.000 1.100 167 I CA 1.512 62.716 61.300 -0.160 0.000 1.374 167 I CB -0.383 37.490 38.000 -0.211 0.000 1.057 167 I HN 0.243 nan 8.210 nan 0.000 0.413 168 E N 0.620 120.816 120.200 -0.007 0.000 2.072 168 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 168 E C 1.970 178.574 176.600 0.007 0.000 0.985 168 E CA 0.933 57.362 56.400 0.048 0.000 0.801 168 E CB -0.152 29.596 29.700 0.081 0.000 0.750 168 E HN 0.543 nan 8.360 nan 0.000 0.452 169 Q N 0.297 120.088 119.800 -0.015 0.000 2.541 169 Q HA -0.002 4.337 4.340 -0.001 0.000 0.215 169 Q C 0.024 176.004 176.000 -0.034 0.000 0.977 169 Q CA 0.138 55.931 55.803 -0.017 0.000 0.934 169 Q CB -0.435 28.293 28.738 -0.017 0.000 0.988 169 Q HN 0.221 nan 8.270 nan 0.000 0.521 170 I N 0.000 120.534 120.570 -0.059 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 170 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 170 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494