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 2icj_1_A DATA FIRST_RESID 10 DATA SEQUENCE LDKQQVQLLA EMCILIDEND NKIGAETKKN CHLNENIEKG LLHRAFSVFL DATA SEQUENCE FNTENKLLLQ QRSDAKITFP GCFTNTCCSH PLSNPAELEE SDALGVRRAA DATA SEQUENCE QRRLKAELGI PLEEVPPEEI NYLTRIHYKA QSDGIWGEHE IDYILLVRKN DATA SEQUENCE VTLNPDPNEI KSYCYVSKEE LKELLKKAAS GEIKITPWFK IIAATFLFKW DATA SEQUENCE WDNLNHLNQF VDHEKIYRM 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.847 176.870 -0.039 0.000 1.165 10 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 10 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 11 D N 0.893 121.257 120.400 -0.060 0.000 2.493 11 D HA 0.055 4.694 4.640 -0.001 0.000 0.240 11 D C 0.848 177.119 176.300 -0.050 0.000 1.142 11 D CA 0.270 54.237 54.000 -0.054 0.000 0.872 11 D CB 1.060 41.821 40.800 -0.066 0.000 1.173 11 D HN 0.432 nan 8.370 nan 0.000 0.467 12 K N 2.490 122.869 120.400 -0.036 0.000 2.026 12 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 12 K C 1.893 178.472 176.600 -0.036 0.000 1.048 12 K CA 1.019 57.288 56.287 -0.030 0.000 0.929 12 K CB -0.135 32.352 32.500 -0.021 0.000 0.713 12 K HN 0.568 nan 8.250 nan 0.000 0.439 13 Q N 0.815 120.591 119.800 -0.040 0.000 2.096 13 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 13 Q C 2.225 178.191 176.000 -0.055 0.000 0.982 13 Q CA 1.406 57.183 55.803 -0.043 0.000 0.850 13 Q CB 0.192 28.904 28.738 -0.043 0.000 0.901 13 Q HN 0.281 nan 8.270 nan 0.000 0.422 14 Q N -0.532 119.225 119.800 -0.072 0.000 2.123 14 Q HA -0.085 4.254 4.340 -0.001 0.000 0.199 14 Q C 2.217 178.155 176.000 -0.102 0.000 0.966 14 Q CA 0.972 56.714 55.803 -0.101 0.000 0.845 14 Q CB -0.181 28.478 28.738 -0.131 0.000 0.907 14 Q HN 0.287 nan 8.270 nan 0.000 0.439 15 V N 1.540 121.405 119.914 -0.081 0.000 2.407 15 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 15 V C 2.398 178.472 176.094 -0.034 0.000 1.055 15 V CA 1.511 63.777 62.300 -0.056 0.000 1.049 15 V CB -0.416 31.391 31.823 -0.028 0.000 0.662 15 V HN 0.321 nan 8.190 nan 0.000 0.455 16 Q N -0.407 119.374 119.800 -0.032 0.000 2.124 16 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 16 Q C 2.209 178.196 176.000 -0.021 0.000 0.977 16 Q CA 1.435 57.226 55.803 -0.021 0.000 0.850 16 Q CB -0.355 28.370 28.738 -0.021 0.000 0.901 16 Q HN 0.561 nan 8.270 nan 0.000 0.429 17 L N 0.188 121.389 121.223 -0.035 0.000 2.362 17 L HA -0.104 4.236 4.340 -0.001 0.000 0.219 17 L C 2.155 179.014 176.870 -0.019 0.000 1.134 17 L CA 0.273 55.095 54.840 -0.029 0.000 0.807 17 L CB -0.357 41.672 42.059 -0.050 0.000 0.927 17 L HN 0.169 nan 8.230 nan 0.000 0.447 18 L N -0.175 121.030 121.223 -0.030 0.000 2.353 18 L HA -0.161 4.179 4.340 -0.001 0.000 0.220 18 L C 2.510 179.393 176.870 0.021 0.000 1.133 18 L CA 0.768 55.603 54.840 -0.007 0.000 0.798 18 L CB -0.523 41.546 42.059 0.016 0.000 0.922 18 L HN 0.263 nan 8.230 nan 0.000 0.445 19 A N -0.947 121.882 122.820 0.015 0.000 2.251 19 A HA 0.014 4.334 4.320 -0.001 0.000 0.209 19 A C 0.823 178.416 177.584 0.016 0.000 1.187 19 A CA -0.098 51.949 52.037 0.017 0.000 0.823 19 A CB -0.245 18.763 19.000 0.012 0.000 0.846 19 A HN 0.324 nan 8.150 nan 0.000 0.486 20 E N 0.518 120.733 120.200 0.024 0.000 2.442 20 E HA 0.096 4.446 4.350 -0.001 0.000 0.262 20 E C -0.393 176.219 176.600 0.021 0.000 1.004 20 E CA 0.151 56.575 56.400 0.041 0.000 0.928 20 E CB 0.298 30.058 29.700 0.101 0.000 0.937 20 E HN 0.228 nan 8.360 nan 0.000 0.446 21 M N 2.844 122.455 119.600 0.020 0.000 2.084 21 M HA 0.174 4.653 4.480 -0.001 0.000 0.351 21 M C -0.460 175.834 176.300 -0.009 0.000 1.240 21 M CA -0.438 54.859 55.300 -0.004 0.000 1.083 21 M CB 0.225 32.826 32.600 0.002 0.000 1.593 21 M HN 0.533 nan 8.290 nan 0.000 0.463 22 C N 3.951 123.204 119.300 -0.078 0.000 2.362 22 C HA 0.594 5.053 4.460 -0.001 0.000 0.363 22 C C 0.862 175.827 174.990 -0.041 0.000 1.220 22 C CA -0.830 58.118 59.018 -0.116 0.000 2.379 22 C CB 0.751 28.284 27.740 -0.345 0.000 2.351 22 C HN 0.720 nan 8.230 nan 0.000 0.582 23 I N 2.510 123.082 120.570 0.003 0.000 2.304 23 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 23 I C -0.145 175.989 176.117 0.028 0.000 1.018 23 I CA 0.143 61.452 61.300 0.015 0.000 1.260 23 I CB 0.326 38.338 38.000 0.020 0.000 1.390 23 I HN 0.385 nan 8.210 nan 0.000 0.475 24 L N 7.613 128.842 121.223 0.011 0.000 2.371 24 L HA 0.533 4.872 4.340 -0.001 0.000 0.272 24 L C 0.004 176.872 176.870 -0.003 0.000 1.124 24 L CA -0.381 54.466 54.840 0.011 0.000 0.816 24 L CB 0.887 42.947 42.059 0.001 0.000 1.129 24 L HN 0.568 nan 8.230 nan 0.000 0.448 25 I N -1.614 118.942 120.570 -0.025 0.000 3.074 25 I HA 0.544 4.713 4.170 -0.001 0.000 0.310 25 I C -1.007 175.076 176.117 -0.057 0.000 1.153 25 I CA -1.113 60.164 61.300 -0.038 0.000 0.993 25 I CB 2.122 40.093 38.000 -0.050 0.000 1.237 25 I HN 0.472 nan 8.210 nan 0.000 0.443 26 D N 1.331 121.704 120.400 -0.046 0.000 2.478 26 D HA 0.145 4.784 4.640 -0.001 0.000 0.269 26 D C 0.414 176.661 176.300 -0.089 0.000 1.232 26 D CA -0.336 53.636 54.000 -0.046 0.000 1.059 26 D CB 0.495 41.283 40.800 -0.019 0.000 1.104 26 D HN 0.676 nan 8.370 nan 0.000 0.566 27 E N -1.307 118.851 120.200 -0.070 0.000 2.472 27 E HA -0.067 4.283 4.350 -0.001 0.000 0.200 27 E C 0.212 176.754 176.600 -0.096 0.000 1.046 27 E CA 0.385 56.718 56.400 -0.113 0.000 0.871 27 E CB -0.150 29.548 29.700 -0.003 0.000 0.806 27 E HN 0.288 nan 8.360 nan 0.000 0.533 28 N N 1.025 119.692 118.700 -0.055 0.000 2.238 28 N HA -0.013 4.727 4.740 -0.001 0.000 0.222 28 N C -0.537 174.957 175.510 -0.027 0.000 1.133 28 N CA 0.168 53.199 53.050 -0.031 0.000 0.854 28 N CB 0.615 39.097 38.487 -0.008 0.000 1.041 28 N HN 0.020 nan 8.380 nan 0.000 0.510 29 D N -0.035 120.335 120.400 -0.050 0.000 2.907 29 D HA -0.174 4.466 4.640 -0.001 0.000 0.226 29 D C -1.059 175.251 176.300 0.017 0.000 1.141 29 D CA 0.543 54.536 54.000 -0.011 0.000 0.779 29 D CB -1.373 39.438 40.800 0.018 0.000 1.095 29 D HN 0.174 nan 8.370 nan 0.000 0.430 30 N N 1.319 120.019 118.700 0.000 0.000 2.455 30 N HA 0.096 4.835 4.740 -0.001 0.000 0.280 30 N C 0.037 175.549 175.510 0.003 0.000 1.055 30 N CA -0.403 52.653 53.050 0.009 0.000 0.961 30 N CB 1.414 39.904 38.487 0.005 0.000 1.121 30 N HN 0.178 nan 8.380 nan 0.000 0.476 31 K N 2.855 123.260 120.400 0.007 0.000 2.451 31 K HA 0.050 4.370 4.320 -0.001 0.000 0.280 31 K C 0.725 177.325 176.600 -0.000 0.000 1.020 31 K CA 0.148 56.437 56.287 0.002 0.000 1.008 31 K CB 0.281 32.782 32.500 0.002 0.000 0.917 31 K HN 0.720 nan 8.250 nan 0.000 0.478 32 I N 0.375 120.943 120.570 -0.002 0.000 4.338 32 I HA 0.389 4.558 4.170 -0.001 0.000 0.329 32 I C 0.505 176.621 176.117 -0.001 0.000 1.378 32 I CA -0.414 60.885 61.300 -0.002 0.000 1.170 32 I CB 0.887 38.886 38.000 -0.002 0.000 1.206 32 I HN 0.655 nan 8.210 nan 0.000 0.432 33 G N 1.359 110.157 108.800 -0.002 0.000 2.336 33 G HA2 0.644 4.604 3.960 -0.001 0.000 0.286 33 G HA3 0.644 4.604 3.960 -0.001 0.000 0.286 33 G C -2.103 172.795 174.900 -0.004 0.000 1.269 33 G CA -0.107 44.991 45.100 -0.003 0.000 0.873 33 G HN 0.532 nan 8.290 nan 0.000 0.494 34 A N -0.782 122.034 122.820 -0.007 0.000 2.549 34 A HA 0.934 5.254 4.320 -0.001 0.000 0.297 34 A C -0.961 176.613 177.584 -0.017 0.000 1.061 34 A CA 0.009 52.039 52.037 -0.012 0.000 0.690 34 A CB 2.297 21.292 19.000 -0.009 0.000 1.287 34 A HN 1.478 nan 8.150 nan 0.000 0.402 35 E N -0.097 120.085 120.200 -0.031 0.000 2.390 35 E HA 0.563 4.913 4.350 -0.001 0.000 0.280 35 E C -0.221 176.348 176.600 -0.051 0.000 0.992 35 E CA 0.106 56.485 56.400 -0.034 0.000 0.790 35 E CB 1.461 31.140 29.700 -0.035 0.000 1.248 35 E HN 1.029 nan 8.360 nan 0.000 0.447 36 T N 0.289 114.826 114.554 -0.029 0.000 2.900 36 T HA 0.134 4.484 4.350 -0.001 0.000 0.307 36 T C 1.154 175.831 174.700 -0.038 0.000 1.065 36 T CA 0.144 62.230 62.100 -0.022 0.000 1.105 36 T CB 0.989 69.863 68.868 0.010 0.000 0.979 36 T HN 0.663 nan 8.240 nan 0.000 0.544 37 K N 1.268 121.645 120.400 -0.038 0.000 2.063 37 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 37 K C 2.272 178.974 176.600 0.169 0.000 1.048 37 K CA 1.636 57.912 56.287 -0.018 0.000 0.928 37 K CB -0.228 32.249 32.500 -0.039 0.000 0.713 37 K HN 0.759 nan 8.250 nan 0.000 0.442 38 K N 0.484 120.972 120.400 0.145 0.000 2.020 38 K HA -0.198 4.122 4.320 -0.001 0.000 0.212 38 K C 1.799 178.549 176.600 0.251 0.000 1.050 38 K CA 1.953 58.412 56.287 0.287 0.000 0.929 38 K CB -0.145 32.489 32.500 0.224 0.000 0.714 38 K HN 0.188 nan 8.250 nan 0.000 0.443 39 N N 0.564 119.329 118.700 0.108 0.000 2.223 39 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 39 N C 1.801 177.323 175.510 0.021 0.000 1.016 39 N CA 1.186 54.263 53.050 0.044 0.000 0.863 39 N CB -0.537 37.956 38.487 0.010 0.000 0.983 39 N HN 0.314 nan 8.380 nan 0.000 0.429 40 C N -0.241 119.043 119.300 -0.026 0.000 2.437 40 C HA -0.025 4.435 4.460 -0.001 0.000 0.283 40 C C 1.407 176.247 174.990 -0.251 0.000 1.424 40 C CA 0.304 59.210 59.018 -0.187 0.000 1.782 40 C CB -1.329 26.078 27.740 -0.555 0.000 1.833 40 C HN 0.463 nan 8.230 nan 0.000 0.532 41 H N -1.006 118.125 119.070 0.102 0.000 2.592 41 H HA 0.373 4.928 4.556 -0.001 0.000 0.279 41 H C 0.149 175.629 175.328 0.253 0.000 1.089 41 H CA -0.123 56.074 56.048 0.250 0.000 1.150 41 H CB 0.032 29.993 29.762 0.331 0.000 1.575 41 H HN 0.302 nan 8.280 nan 0.000 0.547 42 L N 1.095 122.390 121.223 0.119 0.000 2.276 42 L HA 0.130 4.469 4.340 -0.001 0.000 0.286 42 L C 0.816 177.656 176.870 -0.049 0.000 1.061 42 L CA -0.462 54.319 54.840 -0.098 0.000 0.807 42 L CB 1.072 43.018 42.059 -0.189 0.000 1.177 42 L HN 0.286 nan 8.230 nan 0.000 0.429 43 N N 1.863 120.521 118.700 -0.071 0.000 2.137 43 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 43 N C 1.479 176.959 175.510 -0.051 0.000 1.017 43 N CA 1.223 54.251 53.050 -0.037 0.000 0.859 43 N CB 0.026 38.487 38.487 -0.043 0.000 1.002 43 N HN 0.640 nan 8.380 nan 0.000 0.428 44 E N 0.417 120.568 120.200 -0.081 0.000 2.153 44 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 44 E C 0.996 177.570 176.600 -0.043 0.000 0.988 44 E CA 0.900 57.261 56.400 -0.065 0.000 0.811 44 E CB 0.142 29.792 29.700 -0.084 0.000 0.746 44 E HN 0.279 nan 8.360 nan 0.000 0.466 45 N N 0.261 118.938 118.700 -0.037 0.000 2.290 45 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 45 N C 1.887 177.404 175.510 0.011 0.000 1.016 45 N CA 0.672 53.715 53.050 -0.012 0.000 0.871 45 N CB -0.048 38.434 38.487 -0.009 0.000 0.987 45 N HN 0.251 nan 8.380 nan 0.000 0.431 46 I N 1.504 122.081 120.570 0.012 0.000 2.286 46 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 46 I C 2.351 178.444 176.117 -0.041 0.000 1.115 46 I CA 1.004 62.315 61.300 0.018 0.000 1.392 46 I CB -0.155 37.851 38.000 0.010 0.000 1.065 46 I HN 0.209 nan 8.210 nan 0.000 0.418 47 E N 1.696 121.872 120.200 -0.040 0.000 2.265 47 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 47 E C 1.604 178.188 176.600 -0.026 0.000 0.996 47 E CA 1.141 57.515 56.400 -0.044 0.000 0.832 47 E CB 0.124 29.803 29.700 -0.035 0.000 0.756 47 E HN 0.445 nan 8.360 nan 0.000 0.491 48 K N -1.045 119.350 120.400 -0.008 0.000 2.387 48 K HA 0.140 4.459 4.320 -0.001 0.000 0.198 48 K C 0.763 177.381 176.600 0.031 0.000 1.022 48 K CA 0.428 56.719 56.287 0.007 0.000 1.128 48 K CB 0.895 33.398 32.500 0.006 0.000 0.853 48 K HN 0.278 nan 8.250 nan 0.000 0.523 49 G N 1.543 110.371 108.800 0.047 0.000 2.176 49 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 49 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 49 G C -0.153 174.860 174.900 0.190 0.000 0.986 49 G CA -0.471 44.702 45.100 0.121 0.000 0.643 49 G HN 0.192 nan 8.290 nan 0.000 0.522 50 L N 0.804 122.117 121.223 0.149 0.000 2.499 50 L HA 0.668 5.007 4.340 -0.001 0.000 0.273 50 L C 0.122 177.103 176.870 0.185 0.000 1.195 50 L CA -0.007 54.906 54.840 0.123 0.000 0.882 50 L CB 0.916 43.020 42.059 0.074 0.000 1.133 50 L HN 0.440 nan 8.230 nan 0.000 0.483 51 L N 5.995 127.239 121.223 0.035 0.000 2.431 51 L HA 0.599 4.939 4.340 -0.001 0.000 0.266 51 L C -0.925 175.883 176.870 -0.104 0.000 0.978 51 L CA -0.221 54.505 54.840 -0.190 0.000 0.822 51 L CB 1.516 43.345 42.059 -0.384 0.000 1.310 51 L HN 0.814 nan 8.230 nan 0.000 0.409 52 H N 2.325 121.265 119.070 -0.217 0.000 2.894 52 H HA 0.548 5.104 4.556 -0.001 0.000 0.368 52 H C -1.184 174.079 175.328 -0.109 0.000 1.181 52 H CA -1.189 54.769 56.048 -0.149 0.000 1.146 52 H CB 1.461 31.127 29.762 -0.160 0.000 1.839 52 H HN 0.755 nan 8.280 nan 0.000 0.557 53 R N 0.921 121.424 120.500 0.005 0.000 2.441 53 R HA 0.612 4.952 4.340 -0.001 0.000 0.284 53 R C -1.072 175.281 176.300 0.089 0.000 1.070 53 R CA -0.089 56.026 56.100 0.026 0.000 1.047 53 R CB 0.564 30.893 30.300 0.049 0.000 1.016 53 R HN 0.814 nan 8.270 nan 0.000 0.477 54 A N 3.193 126.071 122.820 0.096 0.000 2.533 54 A HA 0.732 5.052 4.320 -0.001 0.000 0.293 54 A C -1.604 176.081 177.584 0.169 0.000 1.228 54 A CA -0.777 51.312 52.037 0.086 0.000 0.689 54 A CB 1.121 20.110 19.000 -0.018 0.000 1.303 54 A HN 0.699 nan 8.150 nan 0.000 0.444 55 F N -2.043 117.926 119.950 0.032 0.000 2.662 55 F HA 0.865 5.392 4.527 0.000 0.000 0.312 55 F C -0.627 175.162 175.800 -0.018 0.000 1.113 55 F CA -0.877 57.154 58.000 0.051 0.000 0.951 55 F CB 1.514 40.505 39.000 -0.015 0.000 1.344 55 F HN 0.370 nan 8.300 nan 0.000 0.462 56 S N 1.368 117.251 115.700 0.304 0.000 2.672 56 S HA 0.680 5.149 4.470 -0.001 0.000 0.291 56 S C -1.235 173.530 174.600 0.274 0.000 1.145 56 S CA -0.677 57.607 58.200 0.140 0.000 1.013 56 S CB 1.794 65.113 63.200 0.199 0.000 1.017 56 S HN 0.614 nan 8.310 nan 0.000 0.487 57 V N 3.886 123.854 119.914 0.090 0.000 2.472 57 V HA 0.562 4.681 4.120 -0.001 0.000 0.290 57 V C -1.086 174.858 176.094 -0.251 0.000 1.037 57 V CA -0.459 61.877 62.300 0.060 0.000 0.908 57 V CB 0.891 32.734 31.823 0.035 0.000 0.985 57 V HN 0.790 nan 8.190 nan 0.000 0.454 58 F N 4.711 124.647 119.950 -0.023 0.000 2.434 58 F HA 0.562 5.089 4.527 -0.001 0.000 0.355 58 F C -0.196 175.436 175.800 -0.279 0.000 1.115 58 F CA -0.382 57.514 58.000 -0.174 0.000 1.010 58 F CB 1.524 40.501 39.000 -0.038 0.000 1.234 58 F HN 0.283 nan 8.300 nan 0.000 0.439 59 L N 4.739 125.767 121.223 -0.326 0.000 2.296 59 L HA 0.661 5.001 4.340 -0.001 0.000 0.286 59 L C -1.509 175.148 176.870 -0.356 0.000 1.023 59 L CA -0.330 54.388 54.840 -0.203 0.000 0.812 59 L CB 0.654 42.635 42.059 -0.130 0.000 1.223 59 L HN 0.382 nan 8.230 nan 0.000 0.421 60 F N 3.224 123.205 119.950 0.051 0.000 2.522 60 F HA 0.478 5.004 4.527 -0.000 0.000 0.324 60 F C 0.316 176.179 175.800 0.106 0.000 1.077 60 F CA -0.761 57.285 58.000 0.077 0.000 0.944 60 F CB 1.545 40.538 39.000 -0.012 0.000 1.175 60 F HN 0.575 nan 8.300 nan 0.000 0.468 61 N N -0.864 117.998 118.700 0.271 0.000 2.643 61 N HA 0.260 4.999 4.740 -0.001 0.000 0.305 61 N C 0.504 176.065 175.510 0.084 0.000 1.283 61 N CA -0.610 52.488 53.050 0.080 0.000 0.946 61 N CB -0.291 38.064 38.487 -0.220 0.000 1.149 61 N HN 0.462 nan 8.380 nan 0.000 0.600 62 T N -0.329 114.237 114.554 0.019 0.000 2.881 62 T HA -0.073 4.277 4.350 -0.001 0.000 0.270 62 T C 0.678 175.404 174.700 0.044 0.000 1.068 62 T CA 1.240 63.358 62.100 0.029 0.000 1.131 62 T CB -0.312 68.559 68.868 0.005 0.000 0.871 62 T HN 0.533 nan 8.240 nan 0.000 0.479 63 E N 0.927 121.145 120.200 0.029 0.000 2.494 63 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 63 E C 0.203 176.895 176.600 0.155 0.000 1.074 63 E CA -0.280 56.157 56.400 0.061 0.000 0.867 63 E CB -0.088 29.625 29.700 0.023 0.000 0.924 63 E HN 0.289 nan 8.360 nan 0.000 0.502 64 N N 1.396 120.224 118.700 0.213 0.000 2.725 64 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 64 N C -1.124 174.782 175.510 0.661 0.000 1.103 64 N CA 0.931 54.219 53.050 0.396 0.000 0.707 64 N CB -0.745 37.946 38.487 0.339 0.000 1.043 64 N HN 0.150 nan 8.380 nan 0.000 0.553 65 K N 0.078 120.777 120.400 0.498 0.000 2.130 65 K HA 0.451 4.771 4.320 -0.001 0.000 0.268 65 K C -0.218 176.692 176.600 0.516 0.000 0.983 65 K CA -0.926 55.708 56.287 0.579 0.000 0.893 65 K CB 1.546 34.277 32.500 0.385 0.000 1.066 65 K HN 0.067 nan 8.250 nan 0.000 0.450 66 L N 3.594 125.005 121.223 0.315 0.000 2.312 66 L HA 0.288 4.628 4.340 -0.001 0.000 0.281 66 L C -1.029 175.790 176.870 -0.086 0.000 1.070 66 L CA -0.601 54.070 54.840 -0.281 0.000 0.805 66 L CB 0.852 42.499 42.059 -0.687 0.000 1.174 66 L HN 0.451 nan 8.230 nan 0.000 0.434 67 L N 6.254 127.294 121.223 -0.305 0.000 2.283 67 L HA 0.436 4.775 4.340 -0.001 0.000 0.287 67 L C -0.889 175.775 176.870 -0.343 0.000 1.073 67 L CA 0.368 54.909 54.840 -0.499 0.000 0.822 67 L CB -0.013 41.648 42.059 -0.662 0.000 1.186 67 L HN 0.588 nan 8.230 nan 0.000 0.436 68 L N 4.899 125.991 121.223 -0.218 0.000 2.358 68 L HA 0.620 4.960 4.340 -0.001 0.000 0.268 68 L C -0.215 176.591 176.870 -0.108 0.000 1.032 68 L CA -0.813 53.912 54.840 -0.192 0.000 0.805 68 L CB 1.705 43.709 42.059 -0.091 0.000 1.253 68 L HN 0.676 nan 8.230 nan 0.000 0.452 69 Q N 0.566 120.279 119.800 -0.145 0.000 2.451 69 Q HA 0.494 4.834 4.340 -0.001 0.000 0.281 69 Q C -1.285 174.573 176.000 -0.235 0.000 1.099 69 Q CA -0.964 54.768 55.803 -0.118 0.000 0.806 69 Q CB 2.414 31.077 28.738 -0.125 0.000 1.419 69 Q HN 0.491 nan 8.270 nan 0.000 0.427 70 Q N 1.667 121.246 119.800 -0.369 0.000 2.325 70 Q HA 0.347 4.686 4.340 -0.001 0.000 0.262 70 Q C -0.936 174.835 176.000 -0.382 0.000 0.968 70 Q CA -0.639 54.725 55.803 -0.731 0.000 0.877 70 Q CB 1.211 29.280 28.738 -1.115 0.000 1.253 70 Q HN 0.571 nan 8.270 nan 0.000 0.448 71 R N 1.448 121.775 120.500 -0.287 0.000 2.640 71 R HA 0.042 4.382 4.340 -0.001 0.000 0.270 71 R C 0.476 176.688 176.300 -0.148 0.000 1.024 71 R CA 0.344 56.352 56.100 -0.153 0.000 1.085 71 R CB 0.388 30.646 30.300 -0.070 0.000 0.963 71 R HN 0.755 nan 8.270 nan 0.000 0.426 72 S N 0.949 116.586 115.700 -0.105 0.000 2.596 72 S HA -0.002 4.468 4.470 -0.001 0.000 0.260 72 S C 0.441 174.993 174.600 -0.079 0.000 1.336 72 S CA -0.610 57.535 58.200 -0.091 0.000 0.993 72 S CB 0.825 63.981 63.200 -0.073 0.000 0.923 72 S HN 0.541 nan 8.310 nan 0.000 0.567 73 D N 0.742 121.101 120.400 -0.068 0.000 2.363 73 D HA 0.112 4.752 4.640 -0.001 0.000 0.220 73 D C 1.798 178.060 176.300 -0.063 0.000 0.994 73 D CA 1.015 54.980 54.000 -0.058 0.000 0.890 73 D CB -0.381 40.392 40.800 -0.045 0.000 0.906 73 D HN 0.681 nan 8.370 nan 0.000 0.530 74 A N 0.600 123.379 122.820 -0.068 0.000 2.123 74 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 74 A C 1.089 178.609 177.584 -0.106 0.000 1.152 74 A CA 0.364 52.353 52.037 -0.079 0.000 0.728 74 A CB 0.059 19.017 19.000 -0.071 0.000 0.814 74 A HN -0.105 nan 8.150 nan 0.000 0.464 75 K N 0.410 120.751 120.400 -0.099 0.000 2.451 75 K HA 0.170 4.490 4.320 -0.001 0.000 0.280 75 K C 0.759 177.252 176.600 -0.178 0.000 1.020 75 K CA 0.047 56.264 56.287 -0.116 0.000 1.008 75 K CB 0.604 33.071 32.500 -0.056 0.000 0.917 75 K HN 0.350 nan 8.250 nan 0.000 0.478 76 I N 1.005 121.401 120.570 -0.290 0.000 2.353 76 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 76 I C 1.137 176.973 176.117 -0.468 0.000 1.119 76 I CA 0.993 61.997 61.300 -0.494 0.000 1.417 76 I CB -0.140 37.362 38.000 -0.831 0.000 1.078 76 I HN 0.574 nan 8.210 nan 0.000 0.421 77 T N -2.081 112.294 114.554 -0.298 0.000 2.859 77 T HA 0.431 4.781 4.350 -0.001 0.000 0.281 77 T C 0.097 174.764 174.700 -0.056 0.000 1.005 77 T CA -0.607 61.349 62.100 -0.241 0.000 1.025 77 T CB 1.036 69.899 68.868 -0.007 0.000 0.977 77 T HN 0.169 nan 8.240 nan 0.000 0.458 78 F N 0.557 120.531 119.950 0.041 0.000 2.907 78 F HA -0.118 4.409 4.527 0.001 0.000 0.244 78 F C -1.765 174.011 175.800 -0.040 0.000 1.007 78 F CA -0.324 57.674 58.000 -0.003 0.000 0.872 78 F CB -1.816 37.161 39.000 -0.039 0.000 0.767 78 F HN 0.495 nan 8.300 nan 0.000 0.837 79 P HA 0.171 nan 4.420 nan 0.000 0.269 79 P C 1.094 178.387 177.300 -0.011 0.000 1.209 79 P CA 1.197 64.291 63.100 -0.009 0.000 0.776 79 P CB 1.302 32.975 31.700 -0.044 0.000 0.876 80 G N 1.146 109.908 108.800 -0.064 0.000 2.175 80 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.265 80 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.265 80 G C 0.160 174.974 174.900 -0.144 0.000 0.979 80 G CA 0.071 45.106 45.100 -0.108 0.000 0.663 80 G HN 0.688 nan 8.290 nan 0.000 0.533 81 C N 0.556 119.793 119.300 -0.105 0.000 2.452 81 C HA 0.671 5.130 4.460 -0.001 0.000 0.379 81 C C 0.828 175.685 174.990 -0.222 0.000 1.275 81 C CA -0.975 57.995 59.018 -0.079 0.000 2.056 81 C CB -0.314 27.404 27.740 -0.037 0.000 2.506 81 C HN 0.287 nan 8.230 nan 0.000 0.560 82 F N 1.734 121.628 119.950 -0.095 0.000 2.418 82 F HA 0.509 5.035 4.527 -0.001 0.000 0.341 82 F C 1.012 176.633 175.800 -0.299 0.000 1.120 82 F CA 0.727 58.634 58.000 -0.155 0.000 1.232 82 F CB 0.925 39.870 39.000 -0.092 0.000 1.175 82 F HN 0.596 nan 8.300 nan 0.000 0.569 83 T N 1.780 116.130 114.554 -0.340 0.000 2.711 83 T HA 0.256 4.605 4.350 -0.001 0.000 0.302 83 T C -0.757 173.425 174.700 -0.862 0.000 1.373 83 T CA -1.071 60.630 62.100 -0.664 0.000 1.000 83 T CB 0.713 69.423 68.868 -0.264 0.000 1.483 83 T HN 0.655 nan 8.240 nan 0.000 0.499 84 N N 0.641 118.847 118.700 -0.824 0.000 2.285 84 N HA 0.086 4.825 4.740 -0.001 0.000 0.262 84 N C 1.092 176.326 175.510 -0.460 0.000 1.299 84 N CA 0.264 52.892 53.050 -0.702 0.000 0.930 84 N CB -0.584 37.350 38.487 -0.921 0.000 1.157 84 N HN 0.640 nan 8.380 nan 0.000 0.532 85 T N -0.614 113.657 114.554 -0.472 0.000 2.653 85 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 85 T C 0.853 175.420 174.700 -0.221 0.000 1.035 85 T CA 1.095 63.001 62.100 -0.324 0.000 1.154 85 T CB -0.451 68.231 68.868 -0.310 0.000 0.862 85 T HN 0.752 nan 8.240 nan 0.000 0.441 86 C N 0.417 119.598 119.300 -0.197 0.000 3.006 86 C HA 0.608 5.067 4.460 -0.001 0.000 0.359 86 C C -1.576 173.318 174.990 -0.161 0.000 1.103 86 C CA -1.330 57.621 59.018 -0.112 0.000 1.286 86 C CB 0.308 28.045 27.740 -0.006 0.000 1.694 86 C HN 0.573 nan 8.230 nan 0.000 0.511 87 C N 4.314 123.458 119.300 -0.260 0.000 2.432 87 C HA 0.881 5.340 4.460 -0.001 0.000 0.334 87 C C 0.331 174.926 174.990 -0.659 0.000 1.155 87 C CA -0.032 58.658 59.018 -0.547 0.000 1.335 87 C CB 0.385 27.679 27.740 -0.743 0.000 1.964 87 C HN 1.064 nan 8.230 nan 0.000 0.444 88 S N 0.959 115.993 115.700 -1.111 0.000 3.497 88 S HA 0.697 5.167 4.470 -0.001 0.000 0.319 88 S C -1.877 172.115 174.600 -1.013 0.000 1.195 88 S CA -0.368 57.258 58.200 -0.956 0.000 1.118 88 S CB 1.148 63.902 63.200 -0.742 0.000 1.495 88 S HN 0.927 nan 8.310 nan 0.000 0.655 89 H N -0.108 118.700 119.070 -0.438 0.000 3.037 89 H HA 0.555 5.110 4.556 -0.001 0.000 0.355 89 H C -3.354 172.082 175.328 0.179 0.000 1.263 89 H CA -1.923 54.072 56.048 -0.089 0.000 1.129 89 H CB 0.870 30.655 29.762 0.038 0.000 1.861 89 H HN 0.429 nan 8.280 nan 0.000 0.546 90 P HA 0.237 nan 4.420 nan 0.000 0.277 90 P C -0.141 177.278 177.300 0.197 0.000 1.240 90 P CA -0.490 62.722 63.100 0.186 0.000 0.798 90 P CB 1.719 33.448 31.700 0.049 0.000 0.979 91 L N 0.786 122.080 121.223 0.119 0.000 2.375 91 L HA 0.302 4.641 4.340 -0.001 0.000 0.268 91 L C 1.275 178.172 176.870 0.044 0.000 1.058 91 L CA -0.633 54.268 54.840 0.102 0.000 0.803 91 L CB 0.894 42.995 42.059 0.069 0.000 1.212 91 L HN 0.333 nan 8.230 nan 0.000 0.451 92 S N 1.989 117.708 115.700 0.031 0.000 3.919 92 S HA 0.186 4.655 4.470 -0.001 0.000 0.245 92 S C -0.492 174.111 174.600 0.004 0.000 1.344 92 S CA -0.689 57.517 58.200 0.010 0.000 0.896 92 S CB -1.321 61.881 63.200 0.004 0.000 1.557 92 S HN 0.698 nan 8.310 nan 0.000 0.468 93 N N 2.308 121.008 118.700 -0.001 0.000 2.571 93 N HA 0.566 5.306 4.740 -0.001 0.000 0.273 93 N C -2.688 172.814 175.510 -0.014 0.000 1.340 93 N CA -1.965 51.082 53.050 -0.006 0.000 0.789 93 N CB 0.407 38.891 38.487 -0.005 0.000 1.514 93 N HN -0.113 nan 8.380 nan 0.000 0.499 94 P HA -0.120 nan 4.420 nan 0.000 0.216 94 P C 0.965 178.250 177.300 -0.026 0.000 1.150 94 P CA 2.402 65.491 63.100 -0.018 0.000 0.843 94 P CB 0.004 31.695 31.700 -0.016 0.000 0.787 95 A N -0.114 122.689 122.820 -0.029 0.000 1.898 95 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 95 A C 1.972 179.525 177.584 -0.052 0.000 1.181 95 A CA 1.535 53.548 52.037 -0.039 0.000 0.620 95 A CB -0.974 18.003 19.000 -0.039 0.000 0.819 95 A HN 0.205 nan 8.150 nan 0.000 0.442 96 E N -0.752 119.420 120.200 -0.047 0.000 2.474 96 E HA 0.184 4.534 4.350 -0.001 0.000 0.194 96 E C 1.347 177.908 176.600 -0.066 0.000 1.041 96 E CA -0.131 56.231 56.400 -0.062 0.000 0.874 96 E CB 0.075 29.751 29.700 -0.040 0.000 0.914 96 E HN 0.549 nan 8.360 nan 0.000 0.498 97 L N 1.035 122.229 121.223 -0.048 0.000 2.418 97 L HA 0.003 4.343 4.340 -0.001 0.000 0.218 97 L C 0.918 177.756 176.870 -0.054 0.000 1.125 97 L CA 0.032 54.845 54.840 -0.045 0.000 0.835 97 L CB 0.197 42.240 42.059 -0.026 0.000 0.953 97 L HN 0.010 nan 8.230 nan 0.000 0.454 98 E N 1.199 121.364 120.200 -0.058 0.000 2.729 98 E HA -0.156 4.194 4.350 -0.001 0.000 0.246 98 E C 0.842 177.403 176.600 -0.065 0.000 0.984 98 E CA 0.562 56.930 56.400 -0.053 0.000 0.951 98 E CB 0.397 30.064 29.700 -0.054 0.000 0.914 98 E HN 0.167 nan 8.360 nan 0.000 0.509 99 E N 2.388 122.564 120.200 -0.040 0.000 2.400 99 E HA 0.023 4.373 4.350 -0.001 0.000 0.195 99 E C -0.092 176.500 176.600 -0.014 0.000 1.012 99 E CA 0.130 56.512 56.400 -0.030 0.000 0.875 99 E CB 0.267 29.966 29.700 -0.001 0.000 0.859 99 E HN 0.338 nan 8.360 nan 0.000 0.498 100 S N 2.754 118.448 115.700 -0.010 0.000 2.555 100 S HA -0.038 4.431 4.470 -0.001 0.000 0.293 100 S C 0.082 174.687 174.600 0.008 0.000 1.248 100 S CA 0.192 58.397 58.200 0.007 0.000 1.096 100 S CB 0.023 63.225 63.200 0.004 0.000 0.881 100 S HN 0.179 nan 8.310 nan 0.000 0.498 101 D N 1.844 122.267 120.400 0.039 0.000 2.837 101 D HA -0.273 4.367 4.640 -0.001 0.000 0.230 101 D C 0.726 177.039 176.300 0.022 0.000 1.152 101 D CA 0.930 54.968 54.000 0.063 0.000 0.736 101 D CB -1.725 39.109 40.800 0.057 0.000 1.084 101 D HN 1.061 nan 8.370 nan 0.000 0.429 102 A N -1.162 121.637 122.820 -0.035 0.000 2.798 102 A HA -0.304 4.016 4.320 -0.001 0.000 0.282 102 A C 1.533 179.007 177.584 -0.183 0.000 1.464 102 A CA 1.472 53.407 52.037 -0.171 0.000 0.844 102 A CB -1.730 17.058 19.000 -0.354 0.000 1.006 102 A HN 0.478 nan 8.150 nan 0.000 0.577 103 L N -0.359 120.797 121.223 -0.113 0.000 2.083 103 L HA 0.064 4.404 4.340 -0.001 0.000 0.209 103 L C 2.270 179.049 176.870 -0.152 0.000 1.083 103 L CA 3.059 57.833 54.840 -0.110 0.000 0.752 103 L CB -0.992 41.026 42.059 -0.067 0.000 0.899 103 L HN 0.608 nan 8.230 nan 0.000 0.433 104 G N -1.138 107.565 108.800 -0.162 0.000 2.446 104 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 104 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 104 G C 1.571 176.329 174.900 -0.237 0.000 1.168 104 G CA 1.065 46.064 45.100 -0.168 0.000 0.771 104 G HN 0.316 nan 8.290 nan 0.000 0.551 105 V N 0.561 120.265 119.914 -0.348 0.000 2.343 105 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 105 V C 2.978 178.774 176.094 -0.497 0.000 1.051 105 V CA 1.871 63.897 62.300 -0.457 0.000 1.036 105 V CB -0.395 30.994 31.823 -0.722 0.000 0.654 105 V HN 0.318 nan 8.190 nan 0.000 0.451 106 R N -0.396 119.887 120.500 -0.361 0.000 2.092 106 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 106 R C 2.508 178.630 176.300 -0.297 0.000 1.119 106 R CA 1.326 57.240 56.100 -0.309 0.000 0.970 106 R CB -0.325 29.869 30.300 -0.178 0.000 0.864 106 R HN 0.472 nan 8.270 nan 0.000 0.440 107 R N 0.265 120.623 120.500 -0.235 0.000 2.081 107 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 107 R C 2.302 178.472 176.300 -0.216 0.000 1.131 107 R CA 1.456 57.446 56.100 -0.184 0.000 0.960 107 R CB -0.322 29.898 30.300 -0.133 0.000 0.856 107 R HN 0.190 nan 8.270 nan 0.000 0.436 108 A N 0.986 123.642 122.820 -0.273 0.000 1.930 108 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 108 A C 2.318 179.662 177.584 -0.399 0.000 1.175 108 A CA 1.533 53.436 52.037 -0.225 0.000 0.627 108 A CB -0.540 18.412 19.000 -0.081 0.000 0.815 108 A HN 0.395 nan 8.150 nan 0.000 0.443 109 A N -0.572 121.723 122.820 -0.876 0.000 1.873 109 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 109 A C 2.215 179.616 177.584 -0.305 0.000 1.186 109 A CA 1.776 53.282 52.037 -0.885 0.000 0.616 109 A CB -0.641 17.809 19.000 -0.916 0.000 0.823 109 A HN 0.663 nan 8.150 nan 0.000 0.442 110 Q N -0.297 119.352 119.800 -0.251 0.000 2.061 110 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 110 Q C 2.335 178.273 176.000 -0.103 0.000 0.984 110 Q CA 2.053 57.770 55.803 -0.144 0.000 0.846 110 Q CB -0.232 28.431 28.738 -0.125 0.000 0.902 110 Q HN 0.683 nan 8.270 nan 0.000 0.421 111 R N -0.460 119.979 120.500 -0.102 0.000 2.081 111 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 111 R C 2.166 178.442 176.300 -0.040 0.000 1.131 111 R CA 1.386 57.448 56.100 -0.063 0.000 0.960 111 R CB -0.003 30.264 30.300 -0.055 0.000 0.856 111 R HN 0.167 nan 8.270 nan 0.000 0.436 112 R N 0.496 120.993 120.500 -0.007 0.000 2.153 112 R HA 0.008 4.348 4.340 -0.001 0.000 0.218 112 R C 2.273 178.569 176.300 -0.007 0.000 1.072 112 R CA 0.642 56.754 56.100 0.020 0.000 0.990 112 R CB -0.458 29.921 30.300 0.133 0.000 0.889 112 R HN 0.343 nan 8.270 nan 0.000 0.452 113 L N 0.655 121.866 121.223 -0.021 0.000 2.093 113 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 113 L C 2.623 179.456 176.870 -0.062 0.000 1.085 113 L CA 1.369 56.180 54.840 -0.048 0.000 0.755 113 L CB -0.331 41.691 42.059 -0.063 0.000 0.904 113 L HN 0.127 nan 8.230 nan 0.000 0.435 114 K N 0.312 120.679 120.400 -0.056 0.000 2.025 114 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 114 K C 2.149 178.718 176.600 -0.052 0.000 1.049 114 K CA 1.261 57.515 56.287 -0.054 0.000 0.933 114 K CB -0.095 32.375 32.500 -0.049 0.000 0.714 114 K HN 0.216 nan 8.250 nan 0.000 0.438 115 A N 1.093 123.885 122.820 -0.048 0.000 1.933 115 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 115 A C 1.817 179.369 177.584 -0.053 0.000 1.175 115 A CA 1.723 53.731 52.037 -0.048 0.000 0.628 115 A CB -0.372 18.599 19.000 -0.047 0.000 0.814 115 A HN 0.492 nan 8.150 nan 0.000 0.444 116 E N -0.820 119.344 120.200 -0.059 0.000 2.075 116 E HA 0.119 4.468 4.350 -0.001 0.000 0.190 116 E C 1.505 178.061 176.600 -0.074 0.000 0.969 116 E CA 0.665 57.026 56.400 -0.066 0.000 0.815 116 E CB -0.044 29.613 29.700 -0.071 0.000 0.776 116 E HN 0.535 nan 8.360 nan 0.000 0.457 117 L N -0.551 120.619 121.223 -0.089 0.000 2.640 117 L HA 0.264 4.604 4.340 -0.001 0.000 0.230 117 L C 1.116 177.919 176.870 -0.112 0.000 1.123 117 L CA 0.224 54.992 54.840 -0.121 0.000 0.900 117 L CB 0.589 42.552 42.059 -0.161 0.000 1.146 117 L HN 0.301 nan 8.230 nan 0.000 0.484 118 G N 1.293 110.045 108.800 -0.082 0.000 2.153 118 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.252 118 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.252 118 G C 0.261 175.119 174.900 -0.071 0.000 0.994 118 G CA -0.091 44.968 45.100 -0.068 0.000 0.698 118 G HN 0.301 nan 8.290 nan 0.000 0.521 119 I N 1.800 122.322 120.570 -0.080 0.000 2.533 119 I HA 0.194 4.363 4.170 -0.001 0.000 0.284 119 I C -1.591 174.494 176.117 -0.054 0.000 1.109 119 I CA -1.945 59.313 61.300 -0.071 0.000 1.412 119 I CB 0.839 38.793 38.000 -0.077 0.000 1.396 119 I HN -0.101 nan 8.210 nan 0.000 0.543 120 P HA 0.016 nan 4.420 nan 0.000 0.265 120 P C 0.774 178.050 177.300 -0.040 0.000 1.193 120 P CA 0.008 63.085 63.100 -0.037 0.000 0.765 120 P CB 0.550 32.232 31.700 -0.030 0.000 0.823 121 L N 2.185 123.385 121.223 -0.039 0.000 2.043 121 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 121 L C 1.826 178.673 176.870 -0.039 0.000 1.075 121 L CA 1.822 56.636 54.840 -0.043 0.000 0.752 121 L CB -0.769 41.266 42.059 -0.040 0.000 0.891 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 E N -0.078 120.103 120.200 -0.032 0.000 2.333 122 E HA -0.178 4.172 4.350 -0.001 0.000 0.198 122 E C 1.912 178.497 176.600 -0.026 0.000 1.007 122 E CA 0.748 57.132 56.400 -0.028 0.000 0.845 122 E CB -0.100 29.587 29.700 -0.023 0.000 0.766 122 E HN 0.510 nan 8.360 nan 0.000 0.507 123 E N -0.180 120.004 120.200 -0.028 0.000 2.250 123 E HA -0.018 4.332 4.350 -0.001 0.000 0.192 123 E C 0.429 177.013 176.600 -0.026 0.000 0.986 123 E CA 0.894 57.280 56.400 -0.024 0.000 0.849 123 E CB 0.578 30.264 29.700 -0.023 0.000 0.797 123 E HN 0.202 nan 8.360 nan 0.000 0.482 124 V N -0.434 119.458 119.914 -0.036 0.000 2.666 124 V HA 0.324 4.444 4.120 -0.001 0.000 0.306 124 V C -2.629 173.433 176.094 -0.054 0.000 1.156 124 V CA -1.963 60.311 62.300 -0.044 0.000 1.274 124 V CB -0.067 31.725 31.823 -0.053 0.000 1.536 124 V HN -0.120 nan 8.190 nan 0.000 0.640 125 P HA 0.257 nan 4.420 nan 0.000 0.272 125 P C -2.172 175.095 177.300 -0.055 0.000 1.240 125 P CA -1.147 61.924 63.100 -0.049 0.000 0.791 125 P CB 0.966 32.644 31.700 -0.036 0.000 0.978 126 P HA -0.200 nan 4.420 nan 0.000 0.217 126 P C 1.466 178.742 177.300 -0.040 0.000 1.148 126 P CA 1.673 64.733 63.100 -0.066 0.000 0.828 126 P CB -0.255 31.404 31.700 -0.069 0.000 0.783 127 E N -0.381 119.802 120.200 -0.029 0.000 2.409 127 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 127 E C 1.110 177.703 176.600 -0.012 0.000 1.024 127 E CA 1.062 57.453 56.400 -0.015 0.000 0.861 127 E CB -0.603 29.090 29.700 -0.012 0.000 0.788 127 E HN 0.292 nan 8.360 nan 0.000 0.521 128 E N 0.550 120.739 120.200 -0.018 0.000 2.474 128 E HA 0.222 4.572 4.350 -0.001 0.000 0.194 128 E C 0.449 177.043 176.600 -0.010 0.000 1.041 128 E CA 0.001 56.393 56.400 -0.013 0.000 0.874 128 E CB 0.486 30.176 29.700 -0.017 0.000 0.914 128 E HN 0.372 nan 8.360 nan 0.000 0.498 129 I N 2.350 122.911 120.570 -0.017 0.000 2.330 129 I HA 0.161 4.330 4.170 -0.001 0.000 0.289 129 I C 0.004 176.134 176.117 0.022 0.000 1.001 129 I CA -0.367 60.925 61.300 -0.013 0.000 1.193 129 I CB 0.880 38.843 38.000 -0.061 0.000 1.345 129 I HN -0.282 nan 8.210 nan 0.000 0.461 130 N N 6.139 124.861 118.700 0.037 0.000 2.420 130 N HA 0.095 4.835 4.740 -0.001 0.000 0.249 130 N C -0.914 174.668 175.510 0.119 0.000 1.033 130 N CA -0.474 52.609 53.050 0.056 0.000 0.944 130 N CB 1.366 39.851 38.487 -0.004 0.000 1.113 130 N HN 0.441 nan 8.380 nan 0.000 0.502 131 Y N 3.999 124.320 120.300 0.035 0.000 2.436 131 Y HA 0.135 4.685 4.550 -0.001 0.000 0.343 131 Y C 0.501 176.491 175.900 0.150 0.000 1.008 131 Y CA -0.293 57.846 58.100 0.066 0.000 1.241 131 Y CB 0.249 38.724 38.460 0.026 0.000 1.153 131 Y HN 0.459 nan 8.280 nan 0.000 0.521 132 L N 3.624 124.824 121.223 -0.039 0.000 2.187 132 L HA 0.200 4.540 4.340 -0.001 0.000 0.197 132 L C 0.968 177.705 176.870 -0.222 0.000 1.090 132 L CA 0.930 55.635 54.840 -0.225 0.000 0.781 132 L CB -0.193 41.595 42.059 -0.452 0.000 0.956 132 L HN 0.628 nan 8.230 nan 0.000 0.463 133 T N -1.561 112.982 114.554 -0.017 0.000 2.653 133 T HA 0.449 4.798 4.350 -0.001 0.000 0.306 133 T C -1.548 173.352 174.700 0.333 0.000 1.426 133 T CA -0.673 61.514 62.100 0.145 0.000 1.008 133 T CB 1.602 70.612 68.868 0.236 0.000 1.692 133 T HN 0.032 nan 8.240 nan 0.000 0.483 134 R N 0.547 121.239 120.500 0.320 0.000 2.740 134 R HA 0.794 5.134 4.340 -0.001 0.000 0.282 134 R C -1.027 175.505 176.300 0.386 0.000 0.969 134 R CA -0.734 55.506 56.100 0.233 0.000 0.918 134 R CB 1.791 32.081 30.300 -0.017 0.000 1.175 134 R HN 0.477 nan 8.270 nan 0.000 0.464 135 I N 1.037 121.832 120.570 0.375 0.000 2.582 135 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 135 I C -0.584 175.789 176.117 0.426 0.000 1.066 135 I CA -0.702 60.858 61.300 0.434 0.000 1.053 135 I CB 2.292 40.547 38.000 0.424 0.000 1.241 135 I HN 0.546 nan 8.210 nan 0.000 0.421 136 H N 6.512 125.747 119.070 0.275 0.000 2.476 136 H HA 0.551 5.106 4.556 -0.001 0.000 0.328 136 H C -1.710 173.795 175.328 0.295 0.000 1.073 136 H CA -0.563 55.605 56.048 0.200 0.000 1.229 136 H CB 1.260 31.096 29.762 0.123 0.000 1.432 136 H HN 0.604 nan 8.280 nan 0.000 0.477 137 Y N 2.392 122.874 120.300 0.303 0.000 2.638 137 Y HA 0.470 5.020 4.550 -0.001 0.000 0.335 137 Y C -2.020 174.046 175.900 0.276 0.000 1.155 137 Y CA -1.299 56.904 58.100 0.172 0.000 1.046 137 Y CB 1.520 40.094 38.460 0.191 0.000 1.303 137 Y HN 0.502 nan 8.280 nan 0.000 0.460 138 K N 2.047 122.532 120.400 0.141 0.000 2.464 138 K HA 0.904 5.224 4.320 -0.001 0.000 0.253 138 K C -1.833 174.917 176.600 0.250 0.000 0.933 138 K CA -0.731 55.607 56.287 0.086 0.000 0.801 138 K CB 2.209 34.673 32.500 -0.061 0.000 1.271 138 K HN 1.185 nan 8.250 nan 0.000 0.430 139 A N 2.789 125.783 122.820 0.291 0.000 2.609 139 A HA 0.493 4.812 4.320 -0.001 0.000 0.291 139 A C -1.816 175.983 177.584 0.359 0.000 1.096 139 A CA -0.770 51.493 52.037 0.378 0.000 0.684 139 A CB 1.905 21.245 19.000 0.567 0.000 1.282 139 A HN 0.650 nan 8.150 nan 0.000 0.412 140 Q N 0.134 120.136 119.800 0.337 0.000 2.353 140 Q HA 0.480 4.820 4.340 -0.001 0.000 0.268 140 Q C 0.479 176.602 176.000 0.205 0.000 1.045 140 Q CA -0.393 55.552 55.803 0.236 0.000 0.811 140 Q CB 2.082 30.900 28.738 0.132 0.000 1.305 140 Q HN 0.801 nan 8.270 nan 0.000 0.447 141 S N 1.954 117.603 115.700 -0.085 0.000 2.387 141 S HA -0.036 4.433 4.470 -0.001 0.000 0.221 141 S C 0.151 174.659 174.600 -0.153 0.000 1.041 141 S CA 1.688 59.550 58.200 -0.563 0.000 0.959 141 S CB 0.297 62.879 63.200 -1.031 0.000 0.843 141 S HN 0.807 nan 8.310 nan 0.000 0.488 142 D N -2.353 118.036 120.400 -0.017 0.000 3.057 142 D HA 0.420 5.059 4.640 -0.001 0.000 0.328 142 D C 1.108 177.428 176.300 0.034 0.000 1.317 142 D CA 0.021 54.040 54.000 0.032 0.000 0.973 142 D CB -0.095 40.742 40.800 0.062 0.000 1.424 142 D HN 0.032 nan 8.370 nan 0.000 0.569 143 G N -0.708 108.103 108.800 0.019 0.000 2.471 143 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.219 143 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.219 143 G C 1.193 176.052 174.900 -0.068 0.000 1.125 143 G CA 0.619 45.711 45.100 -0.014 0.000 0.775 143 G HN 0.420 nan 8.290 nan 0.000 0.548 144 I N -1.988 118.516 120.570 -0.111 0.000 2.947 144 I HA 0.236 4.406 4.170 -0.001 0.000 0.263 144 I C 0.573 176.431 176.117 -0.432 0.000 1.130 144 I CA -0.196 60.892 61.300 -0.354 0.000 1.448 144 I CB 0.234 37.889 38.000 -0.574 0.000 1.222 144 I HN 0.059 nan 8.210 nan 0.000 0.453 145 W N 0.892 122.182 121.300 -0.017 0.000 2.516 145 W HA 0.616 5.276 4.660 0.000 0.000 0.343 145 W C 0.397 176.919 176.519 0.006 0.000 1.094 145 W CA -0.319 57.027 57.345 0.002 0.000 1.250 145 W CB 1.135 30.575 29.460 -0.034 0.000 1.308 145 W HN -0.073 nan 8.180 nan 0.000 0.588 146 G N 0.351 109.366 108.800 0.358 0.000 2.634 146 G HA2 0.545 4.505 3.960 -0.001 0.000 0.309 146 G HA3 0.545 4.505 3.960 -0.001 0.000 0.309 146 G C -1.685 173.471 174.900 0.427 0.000 1.299 146 G CA -0.722 44.566 45.100 0.313 0.000 0.798 146 G HN 0.240 nan 8.290 nan 0.000 0.490 147 E N -0.410 120.036 120.200 0.409 0.000 2.340 147 E HA 0.552 4.902 4.350 -0.001 0.000 0.273 147 E C -1.785 174.907 176.600 0.152 0.000 0.891 147 E CA -0.648 55.960 56.400 0.346 0.000 0.757 147 E CB 2.466 32.493 29.700 0.545 0.000 1.231 147 E HN 0.521 nan 8.360 nan 0.000 0.439 148 H N 1.484 120.472 119.070 -0.138 0.000 3.287 148 H HA 0.312 4.868 4.556 -0.000 0.000 0.330 148 H C -1.425 173.658 175.328 -0.408 0.000 1.064 148 H CA -0.284 55.630 56.048 -0.224 0.000 1.544 148 H CB 0.490 30.215 29.762 -0.061 0.000 1.918 148 H HN 0.522 nan 8.280 nan 0.000 0.477 149 E N 4.228 124.091 120.200 -0.562 0.000 2.449 149 E HA 0.458 4.807 4.350 -0.001 0.000 0.278 149 E C -0.833 175.600 176.600 -0.277 0.000 0.992 149 E CA -1.079 54.963 56.400 -0.595 0.000 0.807 149 E CB 2.621 31.993 29.700 -0.546 0.000 1.350 149 E HN 0.289 nan 8.360 nan 0.000 0.462 150 I N 1.503 121.941 120.570 -0.219 0.000 2.354 150 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 150 I C -0.900 175.292 176.117 0.125 0.000 1.007 150 I CA -0.678 60.602 61.300 -0.033 0.000 1.167 150 I CB 1.141 39.080 38.000 -0.102 0.000 1.320 150 I HN 0.415 nan 8.210 nan 0.000 0.458 151 D N 5.890 126.434 120.400 0.239 0.000 2.233 151 D HA 0.237 4.876 4.640 -0.001 0.000 0.240 151 D C -0.963 175.561 176.300 0.373 0.000 1.074 151 D CA -0.164 54.025 54.000 0.315 0.000 0.838 151 D CB 0.838 41.852 40.800 0.357 0.000 1.124 151 D HN 0.130 nan 8.370 nan 0.000 0.475 152 Y N 3.435 123.856 120.300 0.202 0.000 2.365 152 Y HA 0.200 4.749 4.550 -0.001 0.000 0.340 152 Y C 0.485 176.566 175.900 0.302 0.000 1.016 152 Y CA -0.594 57.634 58.100 0.212 0.000 1.196 152 Y CB 0.555 39.009 38.460 -0.010 0.000 1.167 152 Y HN 0.224 nan 8.280 nan 0.000 0.509 153 I N 6.249 127.089 120.570 0.450 0.000 2.352 153 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 153 I C -0.201 176.090 176.117 0.290 0.000 1.036 153 I CA -0.355 61.168 61.300 0.371 0.000 1.336 153 I CB 0.041 38.181 38.000 0.233 0.000 1.407 153 I HN 0.457 nan 8.210 nan 0.000 0.497 154 L N 6.873 128.275 121.223 0.298 0.000 2.346 154 L HA 0.582 4.922 4.340 -0.001 0.000 0.274 154 L C -0.702 176.271 176.870 0.172 0.000 1.007 154 L CA -0.863 54.094 54.840 0.195 0.000 0.818 154 L CB 2.268 44.412 42.059 0.142 0.000 1.284 154 L HN 0.299 nan 8.230 nan 0.000 0.424 155 L N 2.823 124.094 121.223 0.081 0.000 2.365 155 L HA 0.695 5.034 4.340 -0.001 0.000 0.273 155 L C -0.606 176.319 176.870 0.092 0.000 1.000 155 L CA -0.351 54.555 54.840 0.110 0.000 0.819 155 L CB 2.262 44.324 42.059 0.004 0.000 1.284 155 L HN 0.229 nan 8.230 nan 0.000 0.418 156 V N 3.550 123.541 119.914 0.129 0.000 2.735 156 V HA 0.612 4.732 4.120 -0.001 0.000 0.310 156 V C -0.566 175.616 176.094 0.145 0.000 1.061 156 V CA -0.815 61.536 62.300 0.085 0.000 0.913 156 V CB 2.292 34.138 31.823 0.038 0.000 1.005 156 V HN 0.615 nan 8.190 nan 0.000 0.428 157 R N 3.325 123.887 120.500 0.102 0.000 2.467 157 R HA 0.719 5.058 4.340 -0.001 0.000 0.299 157 R C -0.906 175.439 176.300 0.075 0.000 1.120 157 R CA -0.675 55.499 56.100 0.123 0.000 0.940 157 R CB 1.919 32.263 30.300 0.073 0.000 1.161 157 R HN 0.726 nan 8.270 nan 0.000 0.506 158 K N 1.402 121.853 120.400 0.085 0.000 2.610 158 K HA 0.195 4.515 4.320 -0.001 0.000 0.278 158 K C -1.320 175.315 176.600 0.059 0.000 0.964 158 K CA -0.721 55.597 56.287 0.052 0.000 0.859 158 K CB 1.451 33.971 32.500 0.032 0.000 1.434 158 K HN 0.364 nan 8.250 nan 0.000 0.410 159 N N 3.003 121.723 118.700 0.032 0.000 3.034 159 N HA 0.103 4.843 4.740 -0.001 0.000 0.265 159 N C 0.162 175.691 175.510 0.032 0.000 1.166 159 N CA -0.115 52.949 53.050 0.024 0.000 1.081 159 N CB 0.563 39.046 38.487 -0.007 0.000 1.378 159 N HN 0.429 nan 8.380 nan 0.000 0.520 160 V N -0.476 119.470 119.914 0.053 0.000 3.319 160 V HA 0.386 4.506 4.120 -0.001 0.000 0.303 160 V C 0.969 177.069 176.094 0.011 0.000 1.094 160 V CA -0.586 61.726 62.300 0.020 0.000 1.106 160 V CB 0.543 32.365 31.823 -0.002 0.000 1.099 160 V HN 0.454 nan 8.190 nan 0.000 0.476 161 T N 0.996 115.540 114.554 -0.017 0.000 2.929 161 T HA 0.755 5.104 4.350 -0.001 0.000 0.284 161 T C -0.511 174.146 174.700 -0.072 0.000 1.014 161 T CA -0.755 61.329 62.100 -0.027 0.000 1.051 161 T CB 1.277 70.133 68.868 -0.020 0.000 1.028 161 T HN 0.679 nan 8.240 nan 0.000 0.485 162 L N 1.847 123.010 121.223 -0.100 0.000 2.381 162 L HA 0.593 4.933 4.340 -0.001 0.000 0.268 162 L C 0.172 176.982 176.870 -0.101 0.000 0.997 162 L CA -0.804 53.933 54.840 -0.171 0.000 0.818 162 L CB 2.032 43.855 42.059 -0.394 0.000 1.310 162 L HN 0.885 nan 8.230 nan 0.000 0.416 163 N N 2.334 120.979 118.700 -0.091 0.000 2.732 163 N HA 0.262 5.001 4.740 -0.001 0.000 0.230 163 N C -2.822 172.660 175.510 -0.046 0.000 1.487 163 N CA -0.964 52.060 53.050 -0.043 0.000 0.765 163 N CB 1.457 39.925 38.487 -0.033 0.000 1.384 163 N HN 0.293 nan 8.380 nan 0.000 0.530 164 P HA 0.059 nan 4.420 nan 0.000 0.269 164 P C -0.823 176.463 177.300 -0.023 0.000 1.215 164 P CA 0.042 63.120 63.100 -0.037 0.000 0.780 164 P CB 0.649 32.341 31.700 -0.012 0.000 0.898 165 D N 2.889 123.269 120.400 -0.033 0.000 2.316 165 D HA 0.087 4.726 4.640 -0.001 0.000 0.245 165 D C -1.382 174.900 176.300 -0.030 0.000 1.171 165 D CA -2.441 51.541 54.000 -0.031 0.000 0.856 165 D CB 0.562 41.339 40.800 -0.039 0.000 1.090 165 D HN 0.168 nan 8.370 nan 0.000 0.476 166 P HA -0.151 nan 4.420 nan 0.000 0.225 166 P C 1.024 178.302 177.300 -0.037 0.000 1.148 166 P CA 0.610 63.694 63.100 -0.026 0.000 0.779 166 P CB 0.286 31.975 31.700 -0.019 0.000 0.780 167 N N -0.054 118.623 118.700 -0.039 0.000 2.309 167 N HA -0.122 4.618 4.740 -0.001 0.000 0.182 167 N C 1.505 176.982 175.510 -0.055 0.000 1.018 167 N CA 0.872 53.895 53.050 -0.046 0.000 0.876 167 N CB 0.193 38.654 38.487 -0.045 0.000 0.972 167 N HN 0.067 nan 8.380 nan 0.000 0.434 168 E N 0.411 120.578 120.200 -0.055 0.000 2.127 168 E HA 0.107 4.457 4.350 -0.001 0.000 0.191 168 E C 0.973 177.534 176.600 -0.066 0.000 0.964 168 E CA 0.335 56.698 56.400 -0.062 0.000 0.832 168 E CB 0.613 30.276 29.700 -0.062 0.000 0.790 168 E HN 0.512 nan 8.360 nan 0.000 0.465 169 I N -1.413 119.120 120.570 -0.062 0.000 2.647 169 I HA 0.325 4.495 4.170 -0.001 0.000 0.295 169 I C 0.430 176.505 176.117 -0.069 0.000 1.078 169 I CA -0.794 60.461 61.300 -0.075 0.000 1.048 169 I CB 2.330 40.292 38.000 -0.062 0.000 1.239 169 I HN -0.203 nan 8.210 nan 0.000 0.421 170 K N 3.119 123.457 120.400 -0.103 0.000 2.374 170 K HA 0.657 4.976 4.320 -0.001 0.000 0.196 170 K C 0.200 176.750 176.600 -0.083 0.000 1.023 170 K CA 0.458 56.693 56.287 -0.087 0.000 1.103 170 K CB 0.385 32.825 32.500 -0.100 0.000 0.848 170 K HN 0.935 nan 8.250 nan 0.000 0.528 171 S N 0.476 116.123 115.700 -0.090 0.000 2.686 171 S HA 0.450 4.920 4.470 -0.001 0.000 0.273 171 S C -1.689 172.888 174.600 -0.039 0.000 1.060 171 S CA -0.978 57.174 58.200 -0.080 0.000 0.845 171 S CB 0.418 nan 63.200 nan 0.000 1.086 171 S HN 0.391 nan 8.310 nan 0.000 0.461 172 Y N -1.379 118.890 120.300 -0.053 0.000 2.625 172 Y HA 0.838 5.388 4.550 -0.001 0.000 0.338 172 Y C -0.469 175.410 175.900 -0.035 0.000 1.123 172 Y CA -1.436 56.616 58.100 -0.080 0.000 1.046 172 Y CB 0.898 39.276 38.460 -0.135 0.000 1.299 172 Y HN 1.742 nan 8.280 nan 0.000 0.464 173 C N 0.113 119.426 119.300 0.021 0.000 3.247 173 C HA 0.593 5.053 4.460 -0.001 0.000 0.375 173 C C -1.798 173.237 174.990 0.075 0.000 1.102 173 C CA -1.177 57.843 59.018 0.004 0.000 1.227 173 C CB 0.054 27.799 27.740 0.008 0.000 1.586 173 C HN 0.972 nan 8.230 nan 0.000 0.544 174 Y N 1.840 122.248 120.300 0.179 0.000 2.316 174 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 174 Y C 0.873 176.871 175.900 0.164 0.000 1.083 174 Y CA -0.105 58.091 58.100 0.160 0.000 1.206 174 Y CB 1.624 40.182 38.460 0.163 0.000 1.195 174 Y HN 0.833 nan 8.280 nan 0.000 0.497 175 V N 0.589 120.728 119.914 0.376 0.000 2.823 175 V HA 0.732 4.852 4.120 -0.001 0.000 0.312 175 V C -0.211 176.189 176.094 0.509 0.000 1.072 175 V CA -1.000 61.519 62.300 0.364 0.000 0.937 175 V CB 1.388 33.407 31.823 0.326 0.000 1.013 175 V HN 0.742 nan 8.190 nan 0.000 0.430 176 S N 2.990 118.916 115.700 0.376 0.000 2.661 176 S HA 0.433 4.902 4.470 -0.001 0.000 0.265 176 S C 0.808 175.537 174.600 0.214 0.000 1.225 176 S CA -0.314 58.082 58.200 0.326 0.000 0.986 176 S CB 0.927 64.216 63.200 0.149 0.000 1.008 176 S HN 0.825 nan 8.310 nan 0.000 0.565 177 K N 1.086 121.347 120.400 -0.233 0.000 2.026 177 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 177 K C 2.294 178.896 176.600 0.002 0.000 1.048 177 K CA 1.820 57.888 56.287 -0.366 0.000 0.929 177 K CB -0.401 31.764 32.500 -0.558 0.000 0.713 177 K HN 0.886 nan 8.250 nan 0.000 0.439 178 E N 1.647 121.829 120.200 -0.030 0.000 2.077 178 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 178 E C 1.695 178.330 176.600 0.059 0.000 0.989 178 E CA 1.281 57.679 56.400 -0.004 0.000 0.800 178 E CB -0.239 29.452 29.700 -0.016 0.000 0.746 178 E HN 0.353 nan 8.360 nan 0.000 0.452 179 E N 0.467 120.727 120.200 0.101 0.000 2.106 179 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 179 E C 2.076 178.773 176.600 0.162 0.000 0.984 179 E CA 0.891 57.362 56.400 0.119 0.000 0.806 179 E CB -0.105 29.679 29.700 0.140 0.000 0.750 179 E HN 0.212 nan 8.360 nan 0.000 0.458 180 L N 1.671 123.055 121.223 0.269 0.000 2.093 180 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 180 L C 1.823 178.853 176.870 0.267 0.000 1.085 180 L CA 1.802 56.851 54.840 0.348 0.000 0.755 180 L CB -0.121 42.283 42.059 0.576 0.000 0.904 180 L HN -0.119 nan 8.230 nan 0.000 0.435 181 K N -0.475 120.057 120.400 0.220 0.000 2.057 181 K HA -0.246 4.074 4.320 -0.001 0.000 0.207 181 K C 2.078 178.713 176.600 0.057 0.000 1.049 181 K CA 1.794 58.146 56.287 0.109 0.000 0.931 181 K CB -0.163 32.336 32.500 -0.001 0.000 0.714 181 K HN 0.482 nan 8.250 nan 0.000 0.440 182 E N 0.875 121.102 120.200 0.047 0.000 2.150 182 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 182 E C 1.975 178.579 176.600 0.006 0.000 0.985 182 E CA 0.497 56.907 56.400 0.016 0.000 0.814 182 E CB 0.068 29.774 29.700 0.010 0.000 0.752 182 E HN 0.124 nan 8.360 nan 0.000 0.466 183 L N 0.653 121.890 121.223 0.023 0.000 2.017 183 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 183 L C 2.078 178.950 176.870 0.003 0.000 1.073 183 L CA 1.553 56.379 54.840 -0.024 0.000 0.745 183 L CB -0.295 41.765 42.059 0.001 0.000 0.894 183 L HN 0.216 nan 8.230 nan 0.000 0.432 184 L N -0.739 120.519 121.223 0.058 0.000 2.131 184 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 184 L C 2.550 179.430 176.870 0.016 0.000 1.092 184 L CA 1.327 56.195 54.840 0.046 0.000 0.759 184 L CB -0.614 41.481 42.059 0.060 0.000 0.903 184 L HN 0.261 nan 8.230 nan 0.000 0.435 185 K N 0.397 120.802 120.400 0.009 0.000 2.057 185 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 185 K C 2.060 178.656 176.600 -0.006 0.000 1.049 185 K CA 1.259 57.544 56.287 -0.003 0.000 0.931 185 K CB -0.085 32.410 32.500 -0.008 0.000 0.714 185 K HN 0.257 nan 8.250 nan 0.000 0.440 186 K N 0.392 120.784 120.400 -0.015 0.000 2.283 186 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 186 K C 2.004 178.599 176.600 -0.010 0.000 1.048 186 K CA 0.979 57.254 56.287 -0.021 0.000 0.948 186 K CB 0.020 32.492 32.500 -0.047 0.000 0.742 186 K HN 0.130 nan 8.250 nan 0.000 0.458 187 A N 1.167 123.985 122.820 -0.003 0.000 2.021 187 A HA 0.085 4.405 4.320 -0.001 0.000 0.216 187 A C 2.267 179.861 177.584 0.016 0.000 1.163 187 A CA 1.192 53.240 52.037 0.018 0.000 0.676 187 A CB -0.273 18.747 19.000 0.033 0.000 0.818 187 A HN 0.270 nan 8.150 nan 0.000 0.453 188 A N 0.327 123.151 122.820 0.007 0.000 2.014 188 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 188 A C 2.329 179.918 177.584 0.007 0.000 1.163 188 A CA 1.823 53.863 52.037 0.005 0.000 0.652 188 A CB -0.647 18.352 19.000 -0.001 0.000 0.808 188 A HN 0.908 nan 8.150 nan 0.000 0.449 189 S N -2.019 113.684 115.700 0.006 0.000 2.562 189 S HA 0.353 4.823 4.470 -0.001 0.000 0.221 189 S C 1.473 176.081 174.600 0.013 0.000 0.975 189 S CA 1.143 59.347 58.200 0.007 0.000 0.918 189 S CB -0.209 62.993 63.200 0.003 0.000 0.772 189 S HN 1.851 nan 8.310 nan 0.000 0.531 190 G N 1.176 109.988 108.800 0.019 0.000 2.176 190 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.253 190 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.253 190 G C 0.553 175.472 174.900 0.031 0.000 0.979 190 G CA 0.536 45.653 45.100 0.028 0.000 0.641 190 G HN 0.564 nan 8.290 nan 0.000 0.530 191 E N 0.118 120.331 120.200 0.022 0.000 2.058 191 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 191 E C 1.562 178.186 176.600 0.040 0.000 0.997 191 E CA 1.476 57.889 56.400 0.021 0.000 0.801 191 E CB -0.090 29.612 29.700 0.004 0.000 0.746 191 E HN 0.939 nan 8.360 nan 0.000 0.450 192 I N -3.193 117.404 120.570 0.045 0.000 3.239 192 I HA 0.516 4.686 4.170 -0.001 0.000 0.314 192 I C -1.080 175.106 176.117 0.115 0.000 1.126 192 I CA -1.299 60.061 61.300 0.100 0.000 0.973 192 I CB 2.126 40.158 38.000 0.054 0.000 1.252 192 I HN -0.308 nan 8.210 nan 0.000 0.463 193 K N 2.462 122.972 120.400 0.182 0.000 2.328 193 K HA 0.752 5.072 4.320 -0.001 0.000 0.246 193 K C -1.009 175.696 176.600 0.175 0.000 0.955 193 K CA -0.688 55.683 56.287 0.140 0.000 0.817 193 K CB 2.876 35.446 32.500 0.116 0.000 1.208 193 K HN 0.692 nan 8.250 nan 0.000 0.432 194 I N -2.412 118.212 120.570 0.090 0.000 2.892 194 I HA 0.505 4.675 4.170 -0.001 0.000 0.306 194 I C 0.031 176.050 176.117 -0.163 0.000 1.078 194 I CA -0.947 60.386 61.300 0.056 0.000 1.032 194 I CB 2.074 40.172 38.000 0.164 0.000 1.229 194 I HN 0.590 nan 8.210 nan 0.000 0.435 195 T N -0.222 114.088 114.554 -0.406 0.000 2.868 195 T HA 0.369 4.718 4.350 -0.001 0.000 0.292 195 T C -1.566 172.638 174.700 -0.826 0.000 1.028 195 T CA -1.354 60.158 62.100 -0.979 0.000 1.059 195 T CB 0.984 68.769 68.868 -1.806 0.000 0.991 195 T HN 0.625 nan 8.240 nan 0.000 0.531 196 P HA -0.042 nan 4.420 nan 0.000 0.217 196 P C 1.386 178.450 177.300 -0.395 0.000 1.151 196 P CA 1.192 64.025 63.100 -0.446 0.000 0.828 196 P CB -0.250 31.316 31.700 -0.223 0.000 0.788 197 W N -0.939 120.118 121.300 -0.404 0.000 2.402 197 W HA -0.018 4.642 4.660 -0.001 0.000 0.286 197 W C 1.903 178.374 176.519 -0.080 0.000 1.221 197 W CA 0.150 57.210 57.345 -0.475 0.000 1.257 197 W CB -1.891 27.261 29.460 -0.513 0.000 1.120 197 W HN -0.201 nan 8.180 nan 0.000 0.551 198 F N 2.298 122.000 119.950 -0.413 0.000 2.163 198 F HA 0.029 4.555 4.527 -0.001 0.000 0.297 198 F C 2.551 178.307 175.800 -0.073 0.000 1.094 198 F CA 1.900 59.830 58.000 -0.115 0.000 1.290 198 F CB -0.806 38.054 39.000 -0.233 0.000 1.017 198 F HN -0.079 nan 8.300 nan 0.000 0.483 199 K N 0.531 120.807 120.400 -0.206 0.000 2.032 199 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 199 K C 2.181 178.660 176.600 -0.203 0.000 1.048 199 K CA 2.176 58.323 56.287 -0.232 0.000 0.927 199 K CB -0.381 32.023 32.500 -0.159 0.000 0.712 199 K HN 0.351 nan 8.250 nan 0.000 0.441 200 I N 0.639 121.113 120.570 -0.160 0.000 2.179 200 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 200 I C 2.487 178.500 176.117 -0.173 0.000 1.088 200 I CA 1.117 62.331 61.300 -0.144 0.000 1.357 200 I CB -0.228 37.699 38.000 -0.122 0.000 1.051 200 I HN 0.269 nan 8.210 nan 0.000 0.409 201 I N 0.806 121.317 120.570 -0.099 0.000 2.315 201 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 201 I C 2.557 178.557 176.117 -0.194 0.000 1.117 201 I CA 1.539 62.784 61.300 -0.092 0.000 1.404 201 I CB -0.091 38.033 38.000 0.207 0.000 1.071 201 I HN 0.141 nan 8.210 nan 0.000 0.419 202 A N 0.390 123.047 122.820 -0.272 0.000 2.015 202 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 202 A C 2.324 179.855 177.584 -0.090 0.000 1.163 202 A CA 1.407 53.274 52.037 -0.284 0.000 0.646 202 A CB -0.864 17.830 19.000 -0.511 0.000 0.806 202 A HN 0.548 nan 8.150 nan 0.000 0.448 203 A N -0.924 121.814 122.820 -0.136 0.000 2.178 203 A HA 0.204 4.524 4.320 -0.001 0.000 0.211 203 A C 2.047 179.553 177.584 -0.130 0.000 1.157 203 A CA 1.860 53.843 52.037 -0.090 0.000 0.780 203 A CB -0.445 18.491 19.000 -0.107 0.000 0.828 203 A HN 0.651 nan 8.150 nan 0.000 0.476 204 T N -4.884 109.523 114.554 -0.244 0.000 3.311 204 T HA 0.278 4.627 4.350 -0.001 0.000 0.239 204 T C 1.428 175.940 174.700 -0.313 0.000 0.976 204 T CA 0.527 62.388 62.100 -0.398 0.000 1.283 204 T CB -0.411 67.957 68.868 -0.834 0.000 1.113 204 T HN 0.209 nan 8.240 nan 0.000 0.392 205 F N 0.544 120.212 119.950 -0.471 0.000 2.694 205 F HA 0.382 4.909 4.527 -0.000 0.000 0.292 205 F C 2.018 177.254 175.800 -0.941 0.000 1.121 205 F CA -0.699 56.772 58.000 -0.882 0.000 1.352 205 F CB 0.198 38.279 39.000 -1.531 0.000 1.107 205 F HN 0.105 nan 8.300 nan 0.000 0.597 206 L N 0.852 121.823 121.223 -0.420 0.000 1.978 206 L HA -0.264 4.076 4.340 -0.001 0.000 0.218 206 L C 1.909 178.756 176.870 -0.039 0.000 1.075 206 L CA 2.206 56.904 54.840 -0.236 0.000 0.767 206 L CB -1.161 40.747 42.059 -0.251 0.000 0.890 206 L HN 0.069 nan 8.230 nan 0.000 0.434 207 F N -0.381 119.668 119.950 0.166 0.000 2.365 207 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 207 F C 2.267 178.169 175.800 0.170 0.000 1.090 207 F CA 1.069 59.209 58.000 0.234 0.000 1.408 207 F CB -0.406 38.663 39.000 0.115 0.000 1.060 207 F HN 0.120 nan 8.300 nan 0.000 0.534 208 K N -0.586 119.943 120.400 0.214 0.000 2.025 208 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 208 K C 1.942 178.702 176.600 0.267 0.000 1.049 208 K CA 1.444 57.883 56.287 0.253 0.000 0.933 208 K CB -0.406 32.189 32.500 0.159 0.000 0.714 208 K HN 0.222 nan 8.250 nan 0.000 0.438 209 W N 0.325 121.717 121.300 0.153 0.000 2.381 209 W HA -0.175 4.485 4.660 -0.001 0.000 0.301 209 W C 1.911 178.340 176.519 -0.149 0.000 1.205 209 W CA 0.042 57.292 57.345 -0.157 0.000 1.285 209 W CB -1.089 28.308 29.460 -0.105 0.000 1.133 209 W HN 0.284 nan 8.180 nan 0.000 0.521 210 W N 1.836 123.164 121.300 0.047 0.000 2.350 210 W HA -0.164 4.496 4.660 -0.001 0.000 0.289 210 W C 1.268 177.739 176.519 -0.080 0.000 1.215 210 W CA 1.591 58.878 57.345 -0.096 0.000 1.236 210 W CB -0.682 28.825 29.460 0.078 0.000 1.130 210 W HN -0.098 nan 8.180 nan 0.000 0.541 211 D N -1.056 119.471 120.400 0.211 0.000 2.347 211 D HA -0.079 4.561 4.640 -0.001 0.000 0.213 211 D C 0.182 176.492 176.300 0.016 0.000 0.985 211 D CA 0.872 54.931 54.000 0.098 0.000 0.879 211 D CB -0.216 40.651 40.800 0.112 0.000 0.919 211 D HN 0.254 nan 8.370 nan 0.000 0.526 212 N N -0.327 118.314 118.700 -0.098 0.000 2.497 212 N HA 0.197 4.937 4.740 -0.001 0.000 0.284 212 N C 1.198 176.573 175.510 -0.225 0.000 1.459 212 N CA -0.062 52.874 53.050 -0.190 0.000 0.899 212 N CB 0.812 39.012 38.487 -0.478 0.000 1.316 212 N HN -0.067 nan 8.380 nan 0.000 0.500 213 L N -0.242 120.875 121.223 -0.178 0.000 2.189 213 L HA -0.168 4.171 4.340 -0.001 0.000 0.214 213 L C 1.134 177.876 176.870 -0.212 0.000 1.097 213 L CA 1.051 55.749 54.840 -0.237 0.000 0.764 213 L CB -0.105 41.797 42.059 -0.263 0.000 0.900 213 L HN 0.399 nan 8.230 nan 0.000 0.436 214 N N -1.692 116.886 118.700 -0.203 0.000 2.353 214 N HA -0.012 4.727 4.740 -0.001 0.000 0.185 214 N C 0.299 175.418 175.510 -0.652 0.000 1.098 214 N CA 0.623 53.461 53.050 -0.354 0.000 0.872 214 N CB 0.278 38.567 38.487 -0.330 0.000 0.970 214 N HN 0.371 nan 8.380 nan 0.000 0.467 215 H N 0.109 119.111 119.070 -0.113 0.000 2.712 215 H HA 0.236 4.791 4.556 -0.001 0.000 0.226 215 H C 0.846 176.089 175.328 -0.142 0.000 1.422 215 H CA -0.142 55.854 56.048 -0.087 0.000 1.270 215 H CB 0.174 29.912 29.762 -0.040 0.000 1.891 215 H HN -0.016 nan 8.280 nan 0.000 0.518 216 L N -0.271 120.876 121.223 -0.126 0.000 2.465 216 L HA -0.104 4.236 4.340 -0.001 0.000 0.224 216 L C 1.930 178.812 176.870 0.021 0.000 1.145 216 L CA 0.254 54.993 54.840 -0.169 0.000 0.834 216 L CB -0.139 41.797 42.059 -0.206 0.000 0.944 216 L HN 0.232 nan 8.230 nan 0.000 0.451 217 N N 0.555 119.288 118.700 0.055 0.000 2.094 217 N HA -0.271 4.469 4.740 -0.001 0.000 0.191 217 N C 1.901 177.492 175.510 0.134 0.000 1.023 217 N CA 1.354 54.444 53.050 0.066 0.000 0.857 217 N CB -0.187 38.335 38.487 0.059 0.000 1.013 217 N HN 0.359 nan 8.380 nan 0.000 0.426 218 Q N -0.289 119.677 119.800 0.276 0.000 2.437 218 Q HA 0.031 4.371 4.340 -0.001 0.000 0.210 218 Q C 0.427 176.564 176.000 0.229 0.000 0.972 218 Q CA 1.026 56.978 55.803 0.248 0.000 0.903 218 Q CB -0.090 28.819 28.738 0.285 0.000 0.967 218 Q HN 0.266 nan 8.270 nan 0.000 0.486 219 F N -1.232 118.718 119.950 0.000 0.000 2.695 219 F HA 0.288 4.815 4.527 -0.001 0.000 0.303 219 F C 0.034 175.809 175.800 -0.041 0.000 1.091 219 F CA -0.696 57.323 58.000 0.032 0.000 1.300 219 F CB 0.336 39.469 39.000 0.222 0.000 1.071 219 F HN -0.242 nan 8.300 nan 0.000 0.578 220 V N 1.281 121.224 119.914 0.048 0.000 2.498 220 V HA 0.261 4.380 4.120 -0.001 0.000 0.279 220 V C -0.483 175.513 176.094 -0.164 0.000 1.048 220 V CA -0.230 61.986 62.300 -0.139 0.000 0.967 220 V CB 1.432 33.093 31.823 -0.269 0.000 0.988 220 V HN 0.024 nan 8.190 nan 0.000 0.473 221 D N 2.509 122.828 120.400 -0.134 0.000 2.323 221 D HA 0.272 4.912 4.640 -0.001 0.000 0.242 221 D C 0.138 176.475 176.300 0.061 0.000 1.347 221 D CA -0.409 53.576 54.000 -0.026 0.000 0.988 221 D CB 0.731 41.622 40.800 0.151 0.000 1.314 221 D HN 0.535 nan 8.370 nan 0.000 0.564 222 H N 1.440 120.446 119.070 -0.106 0.000 2.539 222 H HA 0.188 4.744 4.556 -0.001 0.000 0.269 222 H C 0.969 176.307 175.328 0.015 0.000 0.980 222 H CA 0.248 56.248 56.048 -0.081 0.000 1.152 222 H CB 0.731 30.458 29.762 -0.059 0.000 1.407 222 H HN 0.395 nan 8.280 nan 0.000 0.564 223 E N 0.488 120.755 120.200 0.112 0.000 2.110 223 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 223 E C 0.851 177.466 176.600 0.024 0.000 0.950 223 E CA 0.200 56.638 56.400 0.063 0.000 0.840 223 E CB 0.544 30.261 29.700 0.028 0.000 0.809 223 E HN 0.205 nan 8.360 nan 0.000 0.465 224 K N 1.158 121.551 120.400 -0.011 0.000 2.218 224 K HA 0.307 4.627 4.320 -0.001 0.000 0.276 224 K C -0.396 176.145 176.600 -0.100 0.000 1.022 224 K CA -0.171 56.036 56.287 -0.134 0.000 0.946 224 K CB 0.567 32.855 32.500 -0.354 0.000 1.000 224 K HN -0.084 nan 8.250 nan 0.000 0.468 225 I N 4.998 125.504 120.570 -0.106 0.000 2.328 225 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 225 I C -0.828 175.285 176.117 -0.006 0.000 1.012 225 I CA -0.835 60.484 61.300 0.031 0.000 1.195 225 I CB 0.696 38.721 38.000 0.042 0.000 1.350 225 I HN 0.546 nan 8.210 nan 0.000 0.464 226 Y N 6.078 126.503 120.300 0.208 0.000 2.402 226 Y HA 0.213 4.763 4.550 -0.001 0.000 0.333 226 Y C 0.585 176.609 175.900 0.206 0.000 1.076 226 Y CA -0.412 57.823 58.100 0.224 0.000 1.299 226 Y CB 0.441 39.100 38.460 0.333 0.000 1.197 226 Y HN 0.341 nan 8.280 nan 0.000 0.517 227 R N 4.950 125.592 120.500 0.237 0.000 2.204 227 R HA 0.334 4.674 4.340 -0.001 0.000 0.341 227 R C -0.403 175.978 176.300 0.135 0.000 1.035 227 R CA -0.306 55.901 56.100 0.178 0.000 0.887 227 R CB 0.494 30.862 30.300 0.115 0.000 1.114 227 R HN 0.645 nan 8.270 nan 0.000 0.473 228 M N 0.000 119.683 119.600 0.138 0.000 2.572 228 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 228 M CA 0.000 55.360 55.300 0.099 0.000 0.988 228 M CB 0.000 32.673 32.600 0.121 0.000 1.302 228 M HN 0.000 nan 8.290 nan 0.000 0.411