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 1wek_1_B DATA FIRST_RESID 6 DATA SEQUENCE LIDQLHHEDS WRLFRILAEF VEGFETLSEL QVPLVSVFGS ARFGEGHPAY DATA SEQUENCE EAGYRLGRAL AEAGFGVVTG GGPGVXEAVN RGAYEAGGVS VGLNIELPHE DATA SEQUENCE QKPNPYQTHA LSLRYFFVRK VLFVRYAVGF VFLPGGFGTL DELSEVLVLL DATA SEQUENCE QTEKVHRFPV FLLDRGYWEG LVRWLAFLRD QKAVGPEDLQ LFRLTDEPEE DATA SEQUENCE VVQALKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.908 176.870 0.063 0.000 1.165 6 L CA 0.000 54.869 54.840 0.048 0.000 0.813 6 L CB 0.000 42.087 42.059 0.046 0.000 0.961 7 I N 2.280 122.882 120.570 0.052 0.000 2.300 7 I HA -0.253 3.918 4.170 0.000 0.000 0.252 7 I C 1.997 178.166 176.117 0.088 0.000 1.119 7 I CA 1.908 63.244 61.300 0.060 0.000 1.384 7 I CB -0.934 37.081 38.000 0.024 0.000 1.062 7 I HN 0.466 nan 8.210 nan 0.000 0.426 8 D N -0.008 120.435 120.400 0.072 0.000 2.123 8 D HA -0.190 4.450 4.640 0.000 0.000 0.200 8 D C 2.043 178.453 176.300 0.182 0.000 0.976 8 D CA 0.908 54.968 54.000 0.100 0.000 0.831 8 D CB -0.130 40.703 40.800 0.054 0.000 0.974 8 D HN 0.498 nan 8.370 nan 0.000 0.469 9 Q N 0.897 120.782 119.800 0.141 0.000 1.948 9 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 9 Q C 2.482 178.585 176.000 0.171 0.000 0.992 9 Q CA 1.570 57.465 55.803 0.154 0.000 0.849 9 Q CB -0.207 28.593 28.738 0.102 0.000 0.918 9 Q HN 0.267 nan 8.270 nan 0.000 0.421 10 L N -0.795 120.512 121.223 0.140 0.000 2.447 10 L HA -0.108 4.232 4.340 0.000 0.000 0.225 10 L C 2.092 179.065 176.870 0.172 0.000 1.148 10 L CA 2.268 57.184 54.840 0.126 0.000 0.808 10 L CB -1.070 41.055 42.059 0.110 0.000 0.928 10 L HN 0.318 nan 8.230 nan 0.000 0.448 11 H N -0.305 118.846 119.070 0.136 0.000 2.294 11 H HA -0.142 4.414 4.556 0.000 0.000 0.306 11 H C 2.232 177.680 175.328 0.201 0.000 1.065 11 H CA 1.861 58.011 56.048 0.170 0.000 1.343 11 H CB -0.235 29.611 29.762 0.139 0.000 1.396 11 H HN 0.555 nan 8.280 nan 0.000 0.506 12 H N 0.154 119.293 119.070 0.115 0.000 2.560 12 H HA -0.031 4.526 4.556 0.000 0.000 0.283 12 H C 1.881 177.215 175.328 0.009 0.000 1.028 12 H CA 1.433 57.512 56.048 0.051 0.000 1.221 12 H CB -0.058 29.763 29.762 0.098 0.000 1.363 12 H HN 0.610 nan 8.280 nan 0.000 0.594 13 E N 0.082 120.239 120.200 -0.071 0.000 2.371 13 E HA -0.069 4.281 4.350 0.000 0.000 0.194 13 E C -0.022 176.497 176.600 -0.135 0.000 1.012 13 E CA 0.590 56.914 56.400 -0.127 0.000 0.860 13 E CB 0.218 29.902 29.700 -0.027 0.000 0.811 13 E HN 0.504 nan 8.360 nan 0.000 0.502 14 D N -0.132 120.215 120.400 -0.088 0.000 2.782 14 D HA -0.210 4.430 4.640 0.000 0.000 0.231 14 D C 0.639 176.784 176.300 -0.258 0.000 1.163 14 D CA 0.869 54.799 54.000 -0.118 0.000 0.680 14 D CB -1.011 39.666 40.800 -0.206 0.000 1.062 14 D HN 0.066 nan 8.370 nan 0.000 0.425 15 S N -0.812 114.826 115.700 -0.103 0.000 2.419 15 S HA -0.181 4.289 4.470 0.000 0.000 0.235 15 S C 1.708 176.195 174.600 -0.188 0.000 1.019 15 S CA 1.022 59.132 58.200 -0.150 0.000 0.982 15 S CB -0.295 62.855 63.200 -0.083 0.000 0.789 15 S HN 0.704 nan 8.310 nan 0.000 0.490 16 W N 1.997 123.265 121.300 -0.052 0.000 2.424 16 W HA -0.030 4.630 4.660 0.000 0.000 0.264 16 W C 1.440 178.013 176.519 0.089 0.000 1.229 16 W CA 0.653 58.030 57.345 0.055 0.000 1.208 16 W CB -0.765 28.816 29.460 0.202 0.000 1.127 16 W HN 0.173 nan 8.180 nan 0.000 0.588 17 R N 1.024 121.045 120.500 -0.799 0.000 2.237 17 R HA 0.026 4.366 4.340 0.000 0.000 0.219 17 R C 2.321 178.430 176.300 -0.318 0.000 1.080 17 R CA 0.927 56.580 56.100 -0.746 0.000 0.995 17 R CB -0.618 29.230 30.300 -0.754 0.000 0.875 17 R HN 0.296 nan 8.270 nan 0.000 0.462 18 L N -1.026 120.020 121.223 -0.296 0.000 2.395 18 L HA -0.032 4.308 4.340 0.000 0.000 0.218 18 L C 1.387 178.166 176.870 -0.152 0.000 1.130 18 L CA 0.625 55.321 54.840 -0.240 0.000 0.826 18 L CB -0.275 41.621 42.059 -0.271 0.000 0.941 18 L HN 0.176 nan 8.230 nan 0.000 0.451 19 F N 0.024 119.986 119.950 0.020 0.000 2.102 19 F HA -0.237 4.290 4.527 0.000 0.000 0.298 19 F C 2.912 178.729 175.800 0.027 0.000 1.105 19 F CA 1.359 59.392 58.000 0.054 0.000 1.239 19 F CB -0.249 38.817 39.000 0.111 0.000 0.991 19 F HN -0.047 nan 8.300 nan 0.000 0.474 20 R N 0.855 121.486 120.500 0.218 0.000 2.073 20 R HA -0.119 4.221 4.340 0.000 0.000 0.229 20 R C 2.199 178.500 176.300 0.001 0.000 1.120 20 R CA 1.324 57.497 56.100 0.121 0.000 0.967 20 R CB -0.441 29.955 30.300 0.160 0.000 0.862 20 R HN 0.303 nan 8.270 nan 0.000 0.436 21 I N 0.893 121.399 120.570 -0.108 0.000 2.208 21 I HA -0.307 3.863 4.170 0.000 0.000 0.245 21 I C 2.191 178.199 176.117 -0.182 0.000 1.097 21 I CA 0.799 61.911 61.300 -0.312 0.000 1.363 21 I CB -0.197 37.594 38.000 -0.348 0.000 1.051 21 I HN 0.213 nan 8.210 nan 0.000 0.413 22 L N 0.819 122.043 121.223 0.002 0.000 2.056 22 L HA -0.085 4.255 4.340 0.000 0.000 0.207 22 L C 2.594 179.497 176.870 0.055 0.000 1.078 22 L CA 2.009 56.916 54.840 0.110 0.000 0.749 22 L CB -0.956 41.165 42.059 0.103 0.000 0.901 22 L HN 0.185 nan 8.230 nan 0.000 0.433 23 A N -0.974 121.867 122.820 0.035 0.000 1.933 23 A HA -0.219 4.101 4.320 0.000 0.000 0.218 23 A C 2.153 179.698 177.584 -0.064 0.000 1.175 23 A CA 1.749 53.793 52.037 0.013 0.000 0.628 23 A CB -0.496 18.525 19.000 0.035 0.000 0.814 23 A HN 0.568 nan 8.150 nan 0.000 0.444 24 E N -1.170 118.946 120.200 -0.140 0.000 2.106 24 E HA -0.135 4.215 4.350 0.000 0.000 0.192 24 E C 1.723 178.139 176.600 -0.306 0.000 0.984 24 E CA 1.055 57.312 56.400 -0.238 0.000 0.806 24 E CB -0.279 29.224 29.700 -0.328 0.000 0.750 24 E HN 0.761 nan 8.360 nan 0.000 0.458 25 F N 0.637 120.392 119.950 -0.325 0.000 2.075 25 F HA -0.240 4.287 4.527 0.000 0.000 0.297 25 F C 2.482 177.733 175.800 -0.915 0.000 1.113 25 F CA 0.619 58.207 58.000 -0.686 0.000 1.218 25 F CB -0.291 38.357 39.000 -0.586 0.000 0.984 25 F HN -0.135 nan 8.300 nan 0.000 0.472 26 V N 0.226 119.989 119.914 -0.252 0.000 2.252 26 V HA -0.375 3.745 4.120 0.000 0.000 0.249 26 V C 2.256 178.311 176.094 -0.065 0.000 1.056 26 V CA 2.398 64.632 62.300 -0.110 0.000 1.022 26 V CB -0.675 31.156 31.823 0.013 0.000 0.641 26 V HN 0.384 nan 8.190 nan 0.000 0.445 27 E N -0.057 120.100 120.200 -0.071 0.000 2.085 27 E HA -0.197 4.153 4.350 0.000 0.000 0.194 27 E C 2.273 178.849 176.600 -0.039 0.000 0.994 27 E CA 1.424 57.800 56.400 -0.040 0.000 0.801 27 E CB -0.491 29.179 29.700 -0.050 0.000 0.743 27 E HN 0.598 nan 8.360 nan 0.000 0.453 28 G N 0.359 109.104 108.800 -0.090 0.000 2.446 28 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 28 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 28 G C 1.221 176.208 174.900 0.145 0.000 1.168 28 G CA 0.857 45.942 45.100 -0.024 0.000 0.771 28 G HN 0.216 nan 8.290 nan 0.000 0.551 29 F N 1.253 121.280 119.950 0.128 0.000 2.102 29 F HA 0.053 4.580 4.527 0.000 0.000 0.298 29 F C 2.639 178.443 175.800 0.006 0.000 1.105 29 F CA 0.876 58.965 58.000 0.149 0.000 1.239 29 F CB -1.154 37.962 39.000 0.194 0.000 0.991 29 F HN 0.255 nan 8.300 nan 0.000 0.474 30 E N -0.151 120.168 120.200 0.198 0.000 2.033 30 E HA -0.221 4.129 4.350 0.000 0.000 0.199 30 E C 2.150 178.742 176.600 -0.013 0.000 1.011 30 E CA 2.409 58.857 56.400 0.080 0.000 0.815 30 E CB -0.451 29.282 29.700 0.055 0.000 0.755 30 E HN 0.296 nan 8.360 nan 0.000 0.451 31 T N 1.451 115.981 114.554 -0.041 0.000 2.674 31 T HA -0.127 4.223 4.350 0.000 0.000 0.265 31 T C 1.983 176.536 174.700 -0.246 0.000 1.039 31 T CA 0.982 63.012 62.100 -0.117 0.000 1.150 31 T CB -0.237 68.578 68.868 -0.089 0.000 0.864 31 T HN 0.074 nan 8.240 nan 0.000 0.427 32 L N 1.501 122.547 121.223 -0.295 0.000 2.109 32 L HA -0.061 4.279 4.340 0.000 0.000 0.207 32 L C 2.944 179.383 176.870 -0.718 0.000 1.086 32 L CA 1.427 55.959 54.840 -0.515 0.000 0.760 32 L CB -0.812 40.901 42.059 -0.576 0.000 0.910 32 L HN 0.398 nan 8.230 nan 0.000 0.437 33 S N 0.289 115.567 115.700 -0.703 0.000 2.447 33 S HA -0.213 4.257 4.470 0.000 0.000 0.233 33 S C 1.593 176.077 174.600 -0.193 0.000 1.006 33 S CA 1.195 59.133 58.200 -0.436 0.000 0.957 33 S CB -0.386 62.769 63.200 -0.076 0.000 0.773 33 S HN 0.707 nan 8.310 nan 0.000 0.507 34 E N -0.005 120.088 120.200 -0.179 0.000 2.479 34 E HA 0.210 4.560 4.350 0.000 0.000 0.193 34 E C -0.101 176.422 176.600 -0.127 0.000 1.049 34 E CA -0.523 55.810 56.400 -0.111 0.000 0.870 34 E CB -0.139 29.516 29.700 -0.075 0.000 0.944 34 E HN 0.293 nan 8.360 nan 0.000 0.492 35 L N 2.057 123.166 121.223 -0.190 0.000 2.461 35 L HA 0.019 4.359 4.340 0.000 0.000 0.272 35 L C 1.236 178.043 176.870 -0.104 0.000 1.197 35 L CA 0.453 55.192 54.840 -0.169 0.000 0.836 35 L CB 1.154 43.082 42.059 -0.218 0.000 1.105 35 L HN 0.140 nan 8.230 nan 0.000 0.477 36 Q N 1.544 121.299 119.800 -0.075 0.000 2.384 36 Q HA 0.163 4.503 4.340 0.000 0.000 0.207 36 Q C -0.016 175.947 176.000 -0.062 0.000 0.904 36 Q CA 0.171 55.940 55.803 -0.057 0.000 0.933 36 Q CB 0.311 29.023 28.738 -0.044 0.000 1.077 36 Q HN 0.543 nan 8.270 nan 0.000 0.522 37 V N -1.291 118.582 119.914 -0.068 0.000 2.850 37 V HA 0.641 4.761 4.120 0.000 0.000 0.315 37 V C -2.635 173.420 176.094 -0.065 0.000 1.064 37 V CA -2.762 59.489 62.300 -0.082 0.000 0.979 37 V CB 1.086 32.862 31.823 -0.078 0.000 1.039 37 V HN -0.151 nan 8.190 nan 0.000 0.452 38 P HA 0.413 nan 4.420 nan 0.000 0.271 38 P C -0.881 176.449 177.300 0.050 0.000 1.216 38 P CA -0.043 63.051 63.100 -0.011 0.000 0.771 38 P CB 0.384 32.080 31.700 -0.006 0.000 0.864 39 L N 2.700 123.927 121.223 0.007 0.000 2.295 39 L HA 0.468 4.808 4.340 0.000 0.000 0.285 39 L C -0.279 176.540 176.870 -0.085 0.000 1.035 39 L CA -0.970 53.860 54.840 -0.016 0.000 0.806 39 L CB 1.501 43.542 42.059 -0.030 0.000 1.214 39 L HN 0.057 nan 8.230 nan 0.000 0.426 40 V N 2.031 121.889 119.914 -0.093 0.000 2.357 40 V HA 0.250 4.370 4.120 0.000 0.000 0.284 40 V C 0.188 176.152 176.094 -0.216 0.000 1.018 40 V CA -0.396 61.778 62.300 -0.211 0.000 0.841 40 V CB 1.605 33.274 31.823 -0.255 0.000 0.991 40 V HN 0.782 nan 8.190 nan 0.000 0.437 41 S N 4.039 119.579 115.700 -0.267 0.000 2.528 41 S HA 0.546 5.016 4.470 0.000 0.000 0.277 41 S C -0.142 174.107 174.600 -0.586 0.000 1.297 41 S CA -0.337 57.695 58.200 -0.280 0.000 1.052 41 S CB 1.146 64.347 63.200 0.001 0.000 0.917 41 S HN 0.495 nan 8.310 nan 0.000 0.492 42 V N 4.580 124.005 119.914 -0.814 0.000 2.680 42 V HA 0.660 4.780 4.120 0.000 0.000 0.309 42 V C -0.966 174.473 176.094 -1.092 0.000 1.052 42 V CA -0.706 61.137 62.300 -0.761 0.000 0.908 42 V CB 1.378 32.989 31.823 -0.352 0.000 1.001 42 V HN 0.775 nan 8.190 nan 0.000 0.431 43 F N 1.182 120.979 119.950 -0.254 0.000 2.603 43 F HA 0.972 5.499 4.527 0.000 0.000 0.317 43 F C 0.589 176.409 175.800 0.033 0.000 1.066 43 F CA -0.449 57.472 58.000 -0.133 0.000 0.941 43 F CB 2.560 41.454 39.000 -0.176 0.000 1.291 43 F HN 0.790 nan 8.300 nan 0.000 0.472 44 G N -0.208 108.746 108.800 0.257 0.000 2.441 44 G HA2 0.391 4.351 3.960 0.000 0.000 0.294 44 G HA3 0.391 4.351 3.960 0.000 0.000 0.294 44 G C -1.675 173.269 174.900 0.074 0.000 1.393 44 G CA -0.899 44.309 45.100 0.181 0.000 0.796 44 G HN 0.661 nan 8.290 nan 0.000 0.494 45 S N -0.608 115.050 115.700 -0.069 0.000 2.537 45 S HA 0.428 4.898 4.470 0.000 0.000 0.286 45 S C 1.618 176.102 174.600 -0.194 0.000 1.299 45 S CA 0.743 58.758 58.200 -0.309 0.000 1.067 45 S CB 0.855 63.436 63.200 -1.033 0.000 0.864 45 S HN 1.777 nan 8.310 nan 0.000 0.494 46 A N 5.316 128.047 122.820 -0.149 0.000 2.167 46 A HA 0.115 4.435 4.320 0.000 0.000 0.214 46 A C 1.980 179.514 177.584 -0.084 0.000 1.151 46 A CA 0.423 52.428 52.037 -0.054 0.000 0.735 46 A CB -0.124 18.871 19.000 -0.007 0.000 0.802 46 A HN 0.922 nan 8.150 nan 0.000 0.467 47 R N -1.567 118.789 120.500 -0.240 0.000 2.308 47 R HA 0.237 4.578 4.340 0.000 0.000 0.202 47 R C -0.572 175.710 176.300 -0.030 0.000 0.898 47 R CA -0.098 55.893 56.100 -0.182 0.000 1.046 47 R CB 0.087 30.238 30.300 -0.248 0.000 1.026 47 R HN 0.503 nan 8.270 nan 0.000 0.512 48 F N 1.744 121.620 119.950 -0.123 0.000 2.405 48 F HA 0.277 4.804 4.527 0.000 0.000 0.358 48 F C 1.359 177.188 175.800 0.048 0.000 1.151 48 F CA -1.083 56.770 58.000 -0.244 0.000 1.161 48 F CB 0.820 39.423 39.000 -0.661 0.000 1.245 48 F HN 0.037 nan 8.300 nan 0.000 0.545 49 G N 2.711 111.628 108.800 0.195 0.000 2.510 49 G HA2 0.184 4.144 3.960 0.000 0.000 0.280 49 G HA3 0.184 4.144 3.960 0.000 0.000 0.280 49 G C -0.523 174.117 174.900 -0.434 0.000 1.386 49 G CA -0.706 44.383 45.100 -0.019 0.000 1.047 49 G HN 0.540 nan 8.290 nan 0.000 0.527 50 E N -0.340 119.337 120.200 -0.872 0.000 2.608 50 E HA 0.270 4.620 4.350 0.000 0.000 0.259 50 E C 1.143 177.557 176.600 -0.310 0.000 0.951 50 E CA 1.291 57.170 56.400 -0.867 0.000 0.945 50 E CB 0.365 29.748 29.700 -0.528 0.000 0.916 50 E HN 0.889 nan 8.360 nan 0.000 0.477 51 G N 3.077 111.778 108.800 -0.165 0.000 2.397 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.211 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.211 51 G C 0.191 175.097 174.900 0.009 0.000 1.077 51 G CA 0.019 45.088 45.100 -0.051 0.000 0.649 51 G HN 0.732 nan 8.290 nan 0.000 0.511 52 H N 3.712 122.763 119.070 -0.033 0.000 3.034 52 H HA 0.171 4.727 4.556 0.000 0.000 0.324 52 H C -0.865 174.475 175.328 0.020 0.000 1.015 52 H CA 0.004 56.030 56.048 -0.036 0.000 1.429 52 H CB 1.347 31.091 29.762 -0.030 0.000 1.429 52 H HN 0.151 nan 8.280 nan 0.000 0.585 53 P HA -0.187 nan 4.420 nan 0.000 0.217 53 P C 1.071 178.458 177.300 0.145 0.000 1.151 53 P CA 2.246 65.322 63.100 -0.041 0.000 0.849 53 P CB 0.061 31.658 31.700 -0.172 0.000 0.787 54 A N -1.961 121.063 122.820 0.341 0.000 1.930 54 A HA -0.206 4.114 4.320 0.000 0.000 0.217 54 A C 2.270 180.018 177.584 0.274 0.000 1.175 54 A CA 1.282 53.490 52.037 0.286 0.000 0.627 54 A CB -1.768 17.411 19.000 0.299 0.000 0.815 54 A HN 0.175 nan 8.150 nan 0.000 0.443 55 Y N 0.722 121.160 120.300 0.229 0.000 2.133 55 Y HA -0.185 4.365 4.550 0.000 0.000 0.287 55 Y C 2.438 178.429 175.900 0.153 0.000 1.134 55 Y CA 2.066 60.271 58.100 0.176 0.000 1.133 55 Y CB 0.003 38.565 38.460 0.170 0.000 0.987 55 Y HN 0.296 nan 8.280 nan 0.000 0.502 56 E N 0.384 120.801 120.200 0.361 0.000 2.085 56 E HA -0.243 4.107 4.350 0.000 0.000 0.194 56 E C 2.341 179.041 176.600 0.165 0.000 0.994 56 E CA 1.212 57.758 56.400 0.244 0.000 0.801 56 E CB -0.781 29.017 29.700 0.163 0.000 0.743 56 E HN 0.595 nan 8.360 nan 0.000 0.453 57 A N 1.065 123.963 122.820 0.130 0.000 1.969 57 A HA -0.031 4.289 4.320 0.000 0.000 0.218 57 A C 2.476 180.092 177.584 0.054 0.000 1.169 57 A CA 1.759 53.850 52.037 0.091 0.000 0.635 57 A CB -0.936 18.121 19.000 0.094 0.000 0.810 57 A HN 0.331 nan 8.150 nan 0.000 0.445 58 G N -1.530 107.289 108.800 0.031 0.000 2.421 58 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 58 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 58 G C 1.557 176.410 174.900 -0.079 0.000 1.171 58 G CA 1.218 46.291 45.100 -0.046 0.000 0.775 58 G HN 0.575 nan 8.290 nan 0.000 0.543 59 Y N 1.549 121.738 120.300 -0.186 0.000 2.165 59 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 59 Y C 3.024 178.877 175.900 -0.078 0.000 1.155 59 Y CA 1.925 59.933 58.100 -0.152 0.000 1.164 59 Y CB -0.078 38.313 38.460 -0.115 0.000 0.978 59 Y HN 0.068 nan 8.280 nan 0.000 0.513 60 R N -0.182 120.363 120.500 0.076 0.000 2.115 60 R HA -0.150 4.190 4.340 0.000 0.000 0.230 60 R C 2.336 178.584 176.300 -0.088 0.000 1.111 60 R CA 1.335 57.444 56.100 0.015 0.000 0.976 60 R CB -0.446 29.899 30.300 0.076 0.000 0.870 60 R HN 0.418 nan 8.270 nan 0.000 0.445 61 L N 0.119 121.287 121.223 -0.092 0.000 2.027 61 L HA -0.072 4.268 4.340 0.000 0.000 0.206 61 L C 2.183 178.955 176.870 -0.162 0.000 1.074 61 L CA 1.805 56.575 54.840 -0.117 0.000 0.745 61 L CB -0.916 41.083 42.059 -0.100 0.000 0.898 61 L HN 0.285 nan 8.230 nan 0.000 0.433 62 G N -0.277 108.402 108.800 -0.203 0.000 2.480 62 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 62 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 62 G C 1.691 176.454 174.900 -0.228 0.000 1.200 62 G CA 0.831 45.799 45.100 -0.219 0.000 0.782 62 G HN 0.311 nan 8.290 nan 0.000 0.554 63 R N 0.724 121.019 120.500 -0.342 0.000 2.115 63 R HA -0.168 4.172 4.340 0.000 0.000 0.239 63 R C 2.856 179.075 176.300 -0.137 0.000 1.133 63 R CA 2.029 57.964 56.100 -0.275 0.000 0.935 63 R CB -0.699 29.413 30.300 -0.313 0.000 0.853 63 R HN 0.295 nan 8.270 nan 0.000 0.433 64 A N 0.884 123.637 122.820 -0.111 0.000 1.940 64 A HA -0.158 4.162 4.320 0.000 0.000 0.219 64 A C 2.094 179.663 177.584 -0.026 0.000 1.176 64 A CA 1.131 53.132 52.037 -0.060 0.000 0.631 64 A CB -0.426 18.535 19.000 -0.065 0.000 0.814 64 A HN 0.305 nan 8.150 nan 0.000 0.446 65 L N -0.718 120.473 121.223 -0.053 0.000 2.056 65 L HA -0.053 4.287 4.340 0.000 0.000 0.207 65 L C 2.920 179.875 176.870 0.142 0.000 1.078 65 L CA 1.834 56.684 54.840 0.017 0.000 0.749 65 L CB -1.336 40.668 42.059 -0.092 0.000 0.901 65 L HN 0.413 nan 8.230 nan 0.000 0.433 66 A N -0.845 121.993 122.820 0.030 0.000 1.929 66 A HA -0.152 4.168 4.320 0.000 0.000 0.216 66 A C 1.991 179.580 177.584 0.008 0.000 1.176 66 A CA 1.116 53.162 52.037 0.015 0.000 0.628 66 A CB -0.392 18.586 19.000 -0.037 0.000 0.816 66 A HN 0.524 nan 8.150 nan 0.000 0.444 67 E N -0.334 119.867 120.200 0.001 0.000 2.511 67 E HA 0.136 4.486 4.350 0.000 0.000 0.196 67 E C 1.344 177.954 176.600 0.017 0.000 1.066 67 E CA 0.433 56.831 56.400 -0.004 0.000 0.871 67 E CB -0.061 29.631 29.700 -0.013 0.000 0.863 67 E HN 0.597 nan 8.360 nan 0.000 0.520 68 A N 0.082 122.946 122.820 0.073 0.000 2.390 68 A HA 0.441 4.761 4.320 0.000 0.000 0.232 68 A C 1.594 179.119 177.584 -0.099 0.000 1.233 68 A CA 0.485 52.581 52.037 0.097 0.000 0.907 68 A CB 0.393 19.595 19.000 0.338 0.000 0.967 68 A HN 0.277 nan 8.150 nan 0.000 0.512 69 G N -1.500 107.234 108.800 -0.110 0.000 2.179 69 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 69 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 69 G C -0.028 174.674 174.900 -0.329 0.000 0.990 69 G CA 0.022 44.964 45.100 -0.263 0.000 0.646 69 G HN 0.326 nan 8.290 nan 0.000 0.517 70 F N 1.214 121.128 119.950 -0.060 0.000 2.370 70 F HA 0.646 5.173 4.527 0.000 0.000 0.324 70 F C 1.192 176.951 175.800 -0.069 0.000 1.116 70 F CA 0.025 57.983 58.000 -0.070 0.000 1.123 70 F CB 1.189 40.138 39.000 -0.085 0.000 1.238 70 F HN 0.197 nan 8.300 nan 0.000 0.536 71 G N 0.015 108.889 108.800 0.124 0.000 2.441 71 G HA2 0.593 4.553 3.960 0.000 0.000 0.334 71 G HA3 0.593 4.553 3.960 0.000 0.000 0.334 71 G C -1.315 173.605 174.900 0.033 0.000 1.161 71 G CA -0.830 44.300 45.100 0.050 0.000 0.935 71 G HN 0.730 nan 8.290 nan 0.000 0.488 72 V N -0.996 118.921 119.914 0.005 0.000 2.581 72 V HA 0.827 4.947 4.120 0.000 0.000 0.303 72 V C -0.598 175.482 176.094 -0.022 0.000 1.041 72 V CA -0.982 61.297 62.300 -0.035 0.000 0.907 72 V CB 1.666 33.455 31.823 -0.057 0.000 0.994 72 V HN 0.512 nan 8.190 nan 0.000 0.442 73 V N 4.387 124.281 119.914 -0.034 0.000 2.443 73 V HA 0.732 4.852 4.120 0.000 0.000 0.293 73 V C 0.394 176.544 176.094 0.092 0.000 1.021 73 V CA 0.444 62.757 62.300 0.022 0.000 0.848 73 V CB 1.442 33.297 31.823 0.053 0.000 0.998 73 V HN 1.312 nan 8.190 nan 0.000 0.424 74 T N 0.936 115.560 114.554 0.117 0.000 2.858 74 T HA 0.573 4.923 4.350 0.000 0.000 0.285 74 T C 1.095 175.993 174.700 0.330 0.000 1.052 74 T CA 0.063 62.266 62.100 0.172 0.000 1.009 74 T CB 1.860 70.754 68.868 0.043 0.000 1.241 74 T HN 0.635 nan 8.240 nan 0.000 0.542 75 G N -1.184 107.856 108.800 0.399 0.000 2.848 75 G HA2 0.389 4.349 3.960 0.000 0.000 0.208 75 G HA3 0.389 4.349 3.960 0.000 0.000 0.208 75 G C 1.268 176.253 174.900 0.143 0.000 1.152 75 G CA 0.147 45.463 45.100 0.360 0.000 0.789 75 G HN 1.914 nan 8.290 nan 0.000 0.531 76 G N -0.820 108.041 108.800 0.101 0.000 2.233 76 G HA2 -0.020 3.940 3.960 0.000 0.000 0.270 76 G HA3 -0.020 3.940 3.960 0.000 0.000 0.270 76 G C 0.749 175.673 174.900 0.041 0.000 1.011 76 G CA 0.665 45.792 45.100 0.046 0.000 0.762 76 G HN 0.996 nan 8.290 nan 0.000 0.511 77 G N -0.623 108.218 108.800 0.070 0.000 2.671 77 G HA2 0.773 4.733 3.960 0.000 0.000 0.275 77 G HA3 0.773 4.733 3.960 0.000 0.000 0.275 77 G C -1.748 173.194 174.900 0.069 0.000 1.368 77 G CA -0.669 44.467 45.100 0.061 0.000 1.044 77 G HN 0.259 nan 8.290 nan 0.000 0.543 78 P HA 0.347 nan 4.420 nan 0.000 0.312 78 P C 1.057 178.431 177.300 0.123 0.000 1.307 78 P CA 0.907 64.066 63.100 0.098 0.000 0.738 78 P CB 0.014 31.758 31.700 0.074 0.000 1.422 79 G N -1.573 107.335 108.800 0.180 0.000 2.566 79 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 79 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 79 G C 0.351 175.381 174.900 0.215 0.000 1.225 79 G CA 0.276 45.508 45.100 0.221 0.000 0.966 79 G HN 0.713 nan 8.290 nan 0.000 0.560 83 A N 1.346 124.050 122.820 -0.193 0.000 1.902 83 A HA -0.070 4.250 4.320 0.000 0.000 0.217 83 A C 2.153 179.618 177.584 -0.200 0.000 1.181 83 A CA 1.807 53.553 52.037 -0.485 0.000 0.623 83 A CB -0.560 17.660 19.000 -1.299 0.000 0.818 83 A HN 0.162 nan 8.150 nan 0.000 0.443 84 V N 0.384 120.202 119.914 -0.161 0.000 2.379 84 V HA -0.253 3.867 4.120 0.000 0.000 0.245 84 V C 2.153 178.187 176.094 -0.100 0.000 1.044 84 V CA 2.229 64.445 62.300 -0.139 0.000 1.036 84 V CB -1.118 30.637 31.823 -0.113 0.000 0.664 84 V HN 0.639 nan 8.190 nan 0.000 0.453 85 N N -0.137 118.551 118.700 -0.021 0.000 2.142 85 N HA -0.175 4.565 4.740 0.000 0.000 0.186 85 N C 2.039 177.579 175.510 0.050 0.000 1.023 85 N CA 1.193 54.273 53.050 0.051 0.000 0.852 85 N CB -0.198 38.360 38.487 0.118 0.000 0.998 85 N HN 0.344 nan 8.380 nan 0.000 0.424 86 R N 0.558 121.036 120.500 -0.037 0.000 2.073 86 R HA -0.084 4.256 4.340 0.000 0.000 0.234 86 R C 2.260 178.423 176.300 -0.228 0.000 1.134 86 R CA 1.633 57.525 56.100 -0.347 0.000 0.952 86 R CB -0.516 29.501 30.300 -0.471 0.000 0.850 86 R HN 0.245 nan 8.270 nan 0.000 0.433 87 G N -0.264 108.283 108.800 -0.423 0.000 2.440 87 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 87 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 87 G C 1.448 176.076 174.900 -0.453 0.000 1.154 87 G CA 0.863 45.382 45.100 -0.968 0.000 0.767 87 G HN 0.505 nan 8.290 nan 0.000 0.552 88 A N -0.599 122.086 122.820 -0.225 0.000 1.930 88 A HA 0.163 4.483 4.320 0.000 0.000 0.215 88 A C 2.137 179.703 177.584 -0.030 0.000 1.176 88 A CA 1.368 53.340 52.037 -0.108 0.000 0.632 88 A CB -0.526 18.443 19.000 -0.052 0.000 0.819 88 A HN 0.394 nan 8.150 nan 0.000 0.445 89 Y N 1.245 121.488 120.300 -0.096 0.000 2.070 89 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 89 Y C 2.252 178.129 175.900 -0.039 0.000 1.148 89 Y CA 2.378 60.461 58.100 -0.029 0.000 1.125 89 Y CB -0.336 38.148 38.460 0.040 0.000 0.975 89 Y HN 0.462 nan 8.280 nan 0.000 0.492 90 E N -0.373 119.833 120.200 0.010 0.000 2.265 90 E HA -0.152 4.198 4.350 0.000 0.000 0.196 90 E C 1.950 178.499 176.600 -0.085 0.000 0.996 90 E CA 0.724 57.103 56.400 -0.035 0.000 0.832 90 E CB -0.255 29.486 29.700 0.069 0.000 0.756 90 E HN 0.536 nan 8.360 nan 0.000 0.491 91 A N 0.400 123.156 122.820 -0.106 0.000 2.251 91 A HA 0.273 4.593 4.320 0.000 0.000 0.209 91 A C 1.781 179.302 177.584 -0.106 0.000 1.187 91 A CA 0.722 52.703 52.037 -0.095 0.000 0.823 91 A CB -0.187 18.749 19.000 -0.106 0.000 0.846 91 A HN 0.319 nan 8.150 nan 0.000 0.486 92 G N -1.821 106.884 108.800 -0.158 0.000 2.159 92 G HA2 -0.065 3.896 3.960 0.000 0.000 0.256 92 G HA3 -0.065 3.896 3.960 0.000 0.000 0.256 92 G C 0.727 175.557 174.900 -0.115 0.000 0.977 92 G CA 0.425 45.422 45.100 -0.172 0.000 0.652 92 G HN 1.327 nan 8.290 nan 0.000 0.531 93 G N -1.169 107.583 108.800 -0.081 0.000 2.557 93 G HA2 0.610 4.570 3.960 0.000 0.000 0.292 93 G HA3 0.610 4.570 3.960 0.000 0.000 0.292 93 G C 0.311 175.212 174.900 0.000 0.000 1.237 93 G CA 0.019 45.097 45.100 -0.036 0.000 0.978 93 G HN 0.914 nan 8.290 nan 0.000 0.498 94 V N 0.276 120.205 119.914 0.026 0.000 2.521 94 V HA 0.400 4.520 4.120 0.000 0.000 0.286 94 V C 0.608 176.754 176.094 0.088 0.000 1.034 94 V CA 0.080 62.425 62.300 0.074 0.000 1.045 94 V CB 1.064 32.920 31.823 0.056 0.000 0.974 94 V HN 0.627 nan 8.190 nan 0.000 0.480 95 S N 4.826 120.613 115.700 0.144 0.000 2.774 95 S HA 0.585 5.055 4.470 0.000 0.000 0.297 95 S C -0.850 173.829 174.600 0.131 0.000 1.143 95 S CA -0.496 57.782 58.200 0.131 0.000 1.090 95 S CB 1.094 64.409 63.200 0.193 0.000 1.019 95 S HN 0.441 nan 8.310 nan 0.000 0.482 96 V N 3.895 123.856 119.914 0.078 0.000 2.532 96 V HA 0.820 4.940 4.120 0.000 0.000 0.295 96 V C 0.884 176.991 176.094 0.021 0.000 1.041 96 V CA -0.403 61.931 62.300 0.056 0.000 0.926 96 V CB 1.752 33.573 31.823 -0.003 0.000 0.992 96 V HN 0.922 nan 8.190 nan 0.000 0.457 97 G N 3.721 112.523 108.800 0.004 0.000 2.609 97 G HA2 0.633 4.593 3.960 0.000 0.000 0.308 97 G HA3 0.633 4.593 3.960 0.000 0.000 0.308 97 G C -0.993 173.868 174.900 -0.065 0.000 1.369 97 G CA -0.543 44.549 45.100 -0.014 0.000 0.958 97 G HN 0.621 nan 8.290 nan 0.000 0.499 98 L N 2.583 123.740 121.223 -0.110 0.000 2.494 98 L HA 0.234 4.575 4.340 0.000 0.000 0.251 98 L C -0.309 176.496 176.870 -0.109 0.000 1.119 98 L CA -0.832 53.895 54.840 -0.188 0.000 1.026 98 L CB 0.077 41.865 42.059 -0.451 0.000 1.370 98 L HN 0.428 nan 8.230 nan 0.000 0.426 99 N N 2.248 120.894 118.700 -0.090 0.000 2.475 99 N HA 0.273 5.013 4.740 0.000 0.000 0.267 99 N C -0.464 174.965 175.510 -0.135 0.000 1.169 99 N CA -0.152 52.850 53.050 -0.080 0.000 0.947 99 N CB 1.279 39.722 38.487 -0.073 0.000 1.061 99 N HN 0.350 nan 8.380 nan 0.000 0.466 100 I N 0.916 121.395 120.570 -0.152 0.000 2.392 100 I HA 0.148 4.318 4.170 0.000 0.000 0.295 100 I C -0.327 175.644 176.117 -0.243 0.000 0.985 100 I CA -0.638 60.487 61.300 -0.291 0.000 1.221 100 I CB 0.857 38.559 38.000 -0.497 0.000 1.366 100 I HN 0.469 nan 8.210 nan 0.000 0.467 101 E N 7.629 127.662 120.200 -0.278 0.000 2.152 101 E HA 0.414 4.764 4.350 0.000 0.000 0.285 101 E C -1.110 175.369 176.600 -0.202 0.000 1.043 101 E CA -0.285 55.991 56.400 -0.207 0.000 0.839 101 E CB 0.974 30.551 29.700 -0.205 0.000 1.069 101 E HN 0.492 nan 8.360 nan 0.000 0.399 102 L N 3.860 125.010 121.223 -0.123 0.000 2.319 102 L HA 0.337 4.677 4.340 0.000 0.000 0.267 102 L C -1.754 175.060 176.870 -0.093 0.000 1.011 102 L CA -2.249 52.548 54.840 -0.072 0.000 0.818 102 L CB 1.476 43.544 42.059 0.015 0.000 1.316 102 L HN 0.266 nan 8.230 nan 0.000 0.432 103 P HA -0.104 nan 4.420 nan 0.000 0.218 103 P C 0.054 177.111 177.300 -0.405 0.000 1.149 103 P CA 1.244 64.176 63.100 -0.280 0.000 0.817 103 P CB 0.186 31.681 31.700 -0.341 0.000 0.785 104 H N -0.189 118.885 119.070 0.006 0.000 2.410 104 H HA 0.216 4.772 4.556 0.000 0.000 0.232 104 H C 0.725 176.053 175.328 0.001 0.000 1.535 104 H CA -0.379 55.672 56.048 0.005 0.000 1.310 104 H CB -0.042 29.727 29.762 0.011 0.000 1.518 104 H HN 0.157 nan 8.280 nan 0.000 0.545 105 E N 1.169 121.395 120.200 0.044 0.000 2.665 105 E HA 0.003 4.353 4.350 0.000 0.000 0.269 105 E C 0.202 176.821 176.600 0.032 0.000 1.432 105 E CA 0.434 56.845 56.400 0.019 0.000 1.176 105 E CB 0.645 30.336 29.700 -0.015 0.000 0.966 105 E HN 0.423 nan 8.360 nan 0.000 0.581 106 Q N -0.273 119.532 119.800 0.010 0.000 2.599 106 Q HA 0.153 4.493 4.340 0.000 0.000 0.248 106 Q C -1.730 174.264 176.000 -0.009 0.000 0.964 106 Q CA -0.214 55.593 55.803 0.007 0.000 1.011 106 Q CB 0.726 29.475 28.738 0.018 0.000 1.592 106 Q HN 0.246 nan 8.270 nan 0.000 0.443 107 K N 3.707 124.096 120.400 -0.018 0.000 2.440 107 K HA 0.239 4.559 4.320 0.000 0.000 0.270 107 K C -2.197 174.379 176.600 -0.039 0.000 0.980 107 K CA -0.923 55.343 56.287 -0.035 0.000 0.953 107 K CB -0.030 32.444 32.500 -0.043 0.000 0.925 107 K HN 0.407 nan 8.250 nan 0.000 0.497 108 P HA -0.013 nan 4.420 nan 0.000 0.271 108 P C -1.041 176.205 177.300 -0.090 0.000 1.216 108 P CA -0.438 62.627 63.100 -0.059 0.000 0.776 108 P CB 0.418 32.077 31.700 -0.069 0.000 0.881 109 N N 3.278 121.931 118.700 -0.078 0.000 2.416 109 N HA 0.046 4.786 4.740 0.000 0.000 0.246 109 N C -1.969 173.364 175.510 -0.294 0.000 1.260 109 N CA -1.112 51.852 53.050 -0.142 0.000 0.897 109 N CB -0.571 37.903 38.487 -0.021 0.000 1.110 109 N HN 0.288 nan 8.380 nan 0.000 0.439 110 P HA 0.078 nan 4.420 nan 0.000 0.244 110 P C -1.038 175.697 177.300 -0.942 0.000 1.632 110 P CA 0.268 62.958 63.100 -0.684 0.000 0.944 110 P CB -0.531 30.767 31.700 -0.671 0.000 1.569 111 Y N -0.386 119.693 120.300 -0.369 0.000 2.672 111 Y HA 0.325 4.875 4.550 0.000 0.000 0.272 111 Y C 0.590 176.239 175.900 -0.418 0.000 1.055 111 Y CA -0.730 56.965 58.100 -0.674 0.000 1.151 111 Y CB 0.760 39.029 38.460 -0.319 0.000 1.190 111 Y HN -0.032 nan 8.280 nan 0.000 0.574 112 Q N -0.013 119.666 119.800 -0.202 0.000 2.325 112 Q HA 0.250 4.590 4.340 0.000 0.000 0.262 112 Q C 0.517 176.539 176.000 0.038 0.000 0.968 112 Q CA -0.339 55.451 55.803 -0.020 0.000 0.877 112 Q CB 2.058 30.777 28.738 -0.032 0.000 1.253 112 Q HN 0.253 nan 8.270 nan 0.000 0.448 113 T N 0.644 115.284 114.554 0.143 0.000 2.777 113 T HA -0.084 4.266 4.350 0.000 0.000 0.266 113 T C -0.120 174.441 174.700 -0.231 0.000 1.040 113 T CA 1.343 63.473 62.100 0.051 0.000 1.141 113 T CB -0.027 68.912 68.868 0.120 0.000 0.868 113 T HN 0.484 nan 8.240 nan 0.000 0.444 114 H N -0.448 118.637 119.070 0.025 0.000 2.589 114 H HA 0.676 5.232 4.556 0.000 0.000 0.351 114 H C -0.761 174.550 175.328 -0.028 0.000 1.074 114 H CA -0.634 55.408 56.048 -0.009 0.000 1.203 114 H CB 1.373 31.120 29.762 -0.024 0.000 1.558 114 H HN 0.219 nan 8.280 nan 0.000 0.522 115 A N 3.481 126.330 122.820 0.048 0.000 2.319 115 A HA 0.626 4.946 4.320 0.000 0.000 0.310 115 A C -1.422 176.152 177.584 -0.017 0.000 1.152 115 A CA -0.565 51.471 52.037 -0.002 0.000 0.783 115 A CB 0.363 19.343 19.000 -0.035 0.000 1.184 115 A HN 0.444 nan 8.150 nan 0.000 0.474 116 L N 1.421 122.618 121.223 -0.042 0.000 2.329 116 L HA 0.658 4.998 4.340 0.000 0.000 0.279 116 L C 0.543 177.359 176.870 -0.090 0.000 1.014 116 L CA -0.094 54.706 54.840 -0.066 0.000 0.814 116 L CB 2.109 44.117 42.059 -0.086 0.000 1.257 116 L HN 0.593 nan 8.230 nan 0.000 0.424 117 S N 3.751 119.395 115.700 -0.095 0.000 2.498 117 S HA 0.771 5.241 4.470 0.000 0.000 0.324 117 S C -0.859 173.656 174.600 -0.141 0.000 1.071 117 S CA -0.600 57.533 58.200 -0.111 0.000 1.113 117 S CB 0.122 63.267 63.200 -0.092 0.000 0.976 117 S HN 0.344 nan 8.310 nan 0.000 0.462 118 L N 4.723 125.838 121.223 -0.180 0.000 2.334 118 L HA 0.627 4.967 4.340 0.000 0.000 0.273 118 L C 1.091 177.791 176.870 -0.284 0.000 1.013 118 L CA -0.477 54.229 54.840 -0.222 0.000 0.816 118 L CB 1.406 43.316 42.059 -0.249 0.000 1.278 118 L HN 0.788 nan 8.230 nan 0.000 0.431 119 R N 1.096 121.402 120.500 -0.324 0.000 2.237 119 R HA 0.119 4.459 4.340 0.000 0.000 0.195 119 R C -0.624 175.218 176.300 -0.763 0.000 0.956 119 R CA 0.640 56.422 56.100 -0.530 0.000 1.029 119 R CB 0.281 30.234 30.300 -0.578 0.000 0.972 119 R HN 0.486 nan 8.270 nan 0.000 0.493 120 Y N -0.612 119.451 120.300 -0.395 0.000 2.352 120 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 120 Y C 0.296 175.965 175.900 -0.384 0.000 0.992 120 Y CA -1.174 56.674 58.100 -0.420 0.000 1.100 120 Y CB 1.158 39.184 38.460 -0.724 0.000 1.192 120 Y HN -0.185 nan 8.280 nan 0.000 0.458 121 F N 1.307 121.266 119.950 0.014 0.000 2.126 121 F HA -0.294 4.233 4.527 0.000 0.000 0.299 121 F C 2.179 178.056 175.800 0.129 0.000 1.096 121 F CA 1.648 59.702 58.000 0.089 0.000 1.255 121 F CB -0.297 38.794 39.000 0.151 0.000 0.997 121 F HN 0.699 nan 8.300 nan 0.000 0.479 122 F N -0.570 119.578 119.950 0.329 0.000 2.171 122 F HA -0.127 4.400 4.527 0.000 0.000 0.300 122 F C 1.852 177.775 175.800 0.205 0.000 1.090 122 F CA 0.860 59.007 58.000 0.244 0.000 1.293 122 F CB -1.746 37.367 39.000 0.188 0.000 1.013 122 F HN -0.193 nan 8.300 nan 0.000 0.486 123 V N 1.424 121.031 119.914 -0.513 0.000 2.307 123 V HA -0.245 3.875 4.120 0.000 0.000 0.245 123 V C 2.784 178.836 176.094 -0.071 0.000 1.045 123 V CA 2.205 64.224 62.300 -0.469 0.000 1.024 123 V CB -0.925 30.316 31.823 -0.971 0.000 0.651 123 V HN 0.451 nan 8.190 nan 0.000 0.449 124 R N 0.513 120.970 120.500 -0.071 0.000 2.105 124 R HA -0.206 4.134 4.340 0.000 0.000 0.239 124 R C 2.260 178.706 176.300 0.243 0.000 1.135 124 R CA 1.808 57.912 56.100 0.006 0.000 0.967 124 R CB -0.230 30.088 30.300 0.030 0.000 0.861 124 R HN 0.459 nan 8.270 nan 0.000 0.442 125 K N -0.263 120.377 120.400 0.400 0.000 2.057 125 K HA -0.060 4.260 4.320 0.000 0.000 0.206 125 K C 2.014 178.901 176.600 0.479 0.000 1.050 125 K CA 1.459 58.059 56.287 0.521 0.000 0.935 125 K CB -0.003 32.752 32.500 0.426 0.000 0.715 125 K HN 0.021 nan 8.250 nan 0.000 0.439 126 V N 1.955 122.132 119.914 0.440 0.000 2.343 126 V HA -0.219 3.901 4.120 0.000 0.000 0.247 126 V C 2.129 178.479 176.094 0.427 0.000 1.051 126 V CA 1.549 64.116 62.300 0.444 0.000 1.036 126 V CB -0.371 31.799 31.823 0.577 0.000 0.654 126 V HN 0.290 nan 8.190 nan 0.000 0.451 127 L N -1.632 119.818 121.223 0.379 0.000 2.201 127 L HA -0.126 4.214 4.340 0.000 0.000 0.212 127 L C 2.267 179.307 176.870 0.284 0.000 1.105 127 L CA 1.477 56.506 54.840 0.315 0.000 0.775 127 L CB -0.510 41.626 42.059 0.128 0.000 0.913 127 L HN 0.278 nan 8.230 nan 0.000 0.440 128 F N -1.076 119.072 119.950 0.331 0.000 2.325 128 F HA -0.143 4.384 4.527 0.000 0.000 0.299 128 F C 2.093 178.137 175.800 0.408 0.000 1.090 128 F CA 0.527 58.745 58.000 0.364 0.000 1.392 128 F CB 0.253 39.560 39.000 0.512 0.000 1.053 128 F HN -0.170 nan 8.300 nan 0.000 0.521 129 V N -1.113 119.150 119.914 0.581 0.000 2.788 129 V HA -0.056 4.064 4.120 0.000 0.000 0.241 129 V C 2.120 178.373 176.094 0.266 0.000 1.083 129 V CA 0.667 63.276 62.300 0.516 0.000 1.103 129 V CB -0.439 31.655 31.823 0.450 0.000 0.800 129 V HN 0.071 nan 8.190 nan 0.000 0.476 130 R N -0.049 120.552 120.500 0.169 0.000 2.140 130 R HA -0.225 4.115 4.340 0.000 0.000 0.250 130 R C 1.164 177.216 176.300 -0.414 0.000 1.150 130 R CA 2.355 58.359 56.100 -0.161 0.000 0.966 130 R CB -0.153 29.986 30.300 -0.269 0.000 0.869 130 R HN 0.623 nan 8.270 nan 0.000 0.445 131 Y N -1.530 118.791 120.300 0.035 0.000 2.720 131 Y HA 0.456 5.006 4.550 0.000 0.000 0.268 131 Y C -0.101 175.701 175.900 -0.164 0.000 1.142 131 Y CA -0.398 57.672 58.100 -0.049 0.000 1.193 131 Y CB 0.709 39.150 38.460 -0.031 0.000 1.176 131 Y HN 0.044 nan 8.280 nan 0.000 0.542 132 A N 0.614 123.323 122.820 -0.185 0.000 2.309 132 A HA 0.539 4.859 4.320 0.000 0.000 0.298 132 A C 0.942 177.915 177.584 -1.019 0.000 1.165 132 A CA -0.311 51.423 52.037 -0.506 0.000 0.821 132 A CB 0.644 19.213 19.000 -0.719 0.000 1.102 132 A HN 0.384 nan 8.150 nan 0.000 0.500 133 V N 0.081 119.506 119.914 -0.815 0.000 3.542 133 V HA 0.619 4.739 4.120 0.000 0.000 0.296 133 V C 0.601 176.355 176.094 -0.567 0.000 1.364 133 V CA 0.510 62.279 62.300 -0.884 0.000 1.118 133 V CB -0.899 30.822 31.823 -0.171 0.000 0.972 133 V HN 1.741 nan 8.190 nan 0.000 0.430 134 G N -0.166 108.196 108.800 -0.730 0.000 2.340 134 G HA2 0.502 4.462 3.960 0.000 0.000 0.298 134 G HA3 0.502 4.462 3.960 0.000 0.000 0.298 134 G C -1.737 172.781 174.900 -0.637 0.000 1.498 134 G CA -0.718 44.163 45.100 -0.365 0.000 0.847 134 G HN 0.160 nan 8.290 nan 0.000 0.594 135 F N -0.481 119.565 119.950 0.159 0.000 2.556 135 F HA 0.715 5.242 4.527 0.000 0.000 0.314 135 F C -0.010 175.826 175.800 0.061 0.000 1.106 135 F CA -1.121 56.930 58.000 0.085 0.000 0.911 135 F CB 2.701 41.840 39.000 0.232 0.000 1.190 135 F HN 0.338 nan 8.300 nan 0.000 0.448 136 V N 3.173 123.072 119.914 -0.025 0.000 2.531 136 V HA 0.470 4.590 4.120 0.000 0.000 0.301 136 V C -1.081 174.920 176.094 -0.154 0.000 1.034 136 V CA -0.899 61.414 62.300 0.021 0.000 0.865 136 V CB 1.727 33.530 31.823 -0.033 0.000 0.995 136 V HN 0.511 nan 8.190 nan 0.000 0.424 137 F N 4.879 124.975 119.950 0.244 0.000 2.402 137 F HA 0.645 5.172 4.527 0.000 0.000 0.355 137 F C 0.078 176.102 175.800 0.374 0.000 1.123 137 F CA -0.463 57.712 58.000 0.291 0.000 1.021 137 F CB 1.281 40.336 39.000 0.092 0.000 1.160 137 F HN 0.222 nan 8.300 nan 0.000 0.451 138 L N 4.264 125.791 121.223 0.507 0.000 2.400 138 L HA 0.537 4.877 4.340 0.000 0.000 0.264 138 L C -2.189 174.961 176.870 0.466 0.000 1.061 138 L CA -2.153 52.946 54.840 0.432 0.000 0.799 138 L CB 1.010 43.204 42.059 0.225 0.000 1.240 138 L HN 0.320 nan 8.230 nan 0.000 0.461 139 P HA 0.048 nan 4.420 nan 0.000 0.262 139 P C -0.476 176.703 177.300 -0.203 0.000 1.182 139 P CA 0.410 63.169 63.100 -0.567 0.000 0.761 139 P CB 0.524 31.505 31.700 -1.200 0.000 0.795 140 G N 1.496 110.235 108.800 -0.101 0.000 2.846 140 G HA2 0.681 4.641 3.960 0.000 0.000 0.299 140 G HA3 0.681 4.641 3.960 0.000 0.000 0.299 140 G C -0.573 174.339 174.900 0.020 0.000 1.242 140 G CA -0.168 44.911 45.100 -0.035 0.000 0.800 140 G HN 0.586 nan 8.290 nan 0.000 0.538 141 G N -1.532 107.264 108.800 -0.008 0.000 3.302 141 G HA2 0.457 4.417 3.960 0.000 0.000 0.170 141 G HA3 0.457 4.417 3.960 0.000 0.000 0.170 141 G C 0.664 175.664 174.900 0.167 0.000 1.119 141 G CA -0.342 44.762 45.100 0.007 0.000 0.826 141 G HN 0.379 nan 8.290 nan 0.000 0.646 142 F N 1.103 121.028 119.950 -0.041 0.000 2.095 142 F HA -0.103 4.424 4.527 0.000 0.000 0.298 142 F C 2.944 178.720 175.800 -0.040 0.000 1.104 142 F CA 0.902 58.874 58.000 -0.046 0.000 1.232 142 F CB -0.038 38.927 39.000 -0.058 0.000 0.987 142 F HN 0.455 nan 8.300 nan 0.000 0.475 143 G N -0.481 108.427 108.800 0.181 0.000 2.440 143 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 143 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 143 G C 1.542 176.506 174.900 0.106 0.000 1.154 143 G CA 1.444 46.609 45.100 0.109 0.000 0.767 143 G HN 0.249 nan 8.290 nan 0.000 0.552 144 T N 0.969 115.617 114.554 0.156 0.000 2.821 144 T HA 0.027 4.378 4.350 0.000 0.000 0.267 144 T C 2.198 176.999 174.700 0.169 0.000 1.046 144 T CA 0.553 62.790 62.100 0.228 0.000 1.139 144 T CB -0.134 68.939 68.868 0.340 0.000 0.871 144 T HN 0.107 nan 8.240 nan 0.000 0.454 145 L N 1.127 122.433 121.223 0.139 0.000 2.093 145 L HA -0.117 4.223 4.340 0.000 0.000 0.208 145 L C 2.358 179.197 176.870 -0.051 0.000 1.085 145 L CA 1.801 56.679 54.840 0.064 0.000 0.755 145 L CB -0.489 41.615 42.059 0.075 0.000 0.904 145 L HN 0.247 nan 8.230 nan 0.000 0.435 146 D N -0.136 120.238 120.400 -0.044 0.000 2.092 146 D HA -0.253 4.387 4.640 0.000 0.000 0.193 146 D C 2.035 178.267 176.300 -0.113 0.000 0.994 146 D CA 1.439 55.387 54.000 -0.087 0.000 0.828 146 D CB 0.124 40.869 40.800 -0.091 0.000 0.963 146 D HN 0.179 nan 8.370 nan 0.000 0.450 147 E N 0.190 120.303 120.200 -0.145 0.000 2.077 147 E HA -0.139 4.211 4.350 0.000 0.000 0.193 147 E C 2.341 178.779 176.600 -0.271 0.000 0.989 147 E CA 0.245 56.483 56.400 -0.269 0.000 0.800 147 E CB -0.542 28.734 29.700 -0.708 0.000 0.746 147 E HN 0.401 nan 8.360 nan 0.000 0.452 148 L N 1.245 122.227 121.223 -0.403 0.000 1.970 148 L HA -0.237 4.103 4.340 0.000 0.000 0.212 148 L C 2.592 179.200 176.870 -0.438 0.000 1.071 148 L CA 2.064 56.408 54.840 -0.826 0.000 0.751 148 L CB -0.513 40.947 42.059 -0.998 0.000 0.889 148 L HN 0.191 nan 8.230 nan 0.000 0.432 149 S N -0.985 114.552 115.700 -0.271 0.000 2.383 149 S HA -0.305 4.165 4.470 0.000 0.000 0.229 149 S C 1.710 176.230 174.600 -0.132 0.000 1.030 149 S CA 1.581 59.684 58.200 -0.163 0.000 1.002 149 S CB -0.462 62.682 63.200 -0.094 0.000 0.829 149 S HN 0.596 nan 8.310 nan 0.000 0.467 150 E N 1.085 121.207 120.200 -0.130 0.000 2.031 150 E HA -0.100 4.250 4.350 0.000 0.000 0.193 150 E C 1.911 178.451 176.600 -0.100 0.000 0.994 150 E CA 1.375 57.728 56.400 -0.079 0.000 0.800 150 E CB -0.369 29.308 29.700 -0.039 0.000 0.752 150 E HN 0.346 nan 8.360 nan 0.000 0.447 151 V N 1.133 120.941 119.914 -0.176 0.000 2.407 151 V HA -0.248 3.872 4.120 0.000 0.000 0.248 151 V C 2.435 178.427 176.094 -0.171 0.000 1.055 151 V CA 1.566 63.715 62.300 -0.251 0.000 1.049 151 V CB -0.423 31.111 31.823 -0.482 0.000 0.662 151 V HN 0.367 nan 8.190 nan 0.000 0.455 152 L N -0.721 120.407 121.223 -0.159 0.000 2.012 152 L HA -0.193 4.147 4.340 0.000 0.000 0.210 152 L C 2.484 179.323 176.870 -0.052 0.000 1.073 152 L CA 1.421 56.209 54.840 -0.086 0.000 0.748 152 L CB -0.758 41.250 42.059 -0.084 0.000 0.891 152 L HN 0.210 nan 8.230 nan 0.000 0.431 153 V N 0.299 120.180 119.914 -0.054 0.000 2.233 153 V HA -0.321 3.799 4.120 0.000 0.000 0.247 153 V C 2.456 178.538 176.094 -0.020 0.000 1.050 153 V CA 1.931 64.211 62.300 -0.033 0.000 1.010 153 V CB -0.507 31.299 31.823 -0.028 0.000 0.637 153 V HN 0.347 nan 8.190 nan 0.000 0.444 154 L N -0.997 120.218 121.223 -0.014 0.000 2.081 154 L HA -0.241 4.099 4.340 0.000 0.000 0.212 154 L C 2.415 179.297 176.870 0.020 0.000 1.080 154 L CA 1.248 56.096 54.840 0.014 0.000 0.754 154 L CB -0.650 41.431 42.059 0.038 0.000 0.893 154 L HN 0.301 nan 8.230 nan 0.000 0.433 155 L N -0.655 120.573 121.223 0.009 0.000 2.049 155 L HA -0.174 4.166 4.340 0.000 0.000 0.203 155 L C 2.650 179.515 176.870 -0.010 0.000 1.074 155 L CA 1.603 56.455 54.840 0.019 0.000 0.749 155 L CB -1.115 40.961 42.059 0.028 0.000 0.907 155 L HN 0.304 nan 8.230 nan 0.000 0.439 156 Q N -1.116 118.672 119.800 -0.019 0.000 2.152 156 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 156 Q C 1.804 177.784 176.000 -0.032 0.000 0.985 156 Q CA 2.204 57.988 55.803 -0.030 0.000 0.863 156 Q CB -0.123 28.597 28.738 -0.031 0.000 0.904 156 Q HN 0.399 nan 8.270 nan 0.000 0.422 157 T N -0.350 114.190 114.554 -0.024 0.000 3.129 157 T HA 0.031 4.381 4.350 0.000 0.000 0.251 157 T C -0.428 174.259 174.700 -0.022 0.000 1.117 157 T CA 0.541 62.627 62.100 -0.023 0.000 1.034 157 T CB -0.013 68.844 68.868 -0.017 0.000 0.968 157 T HN 0.514 nan 8.240 nan 0.000 0.526 158 E N 0.220 120.408 120.200 -0.021 0.000 2.637 158 E HA -0.184 4.166 4.350 0.000 0.000 0.265 158 E C 0.683 177.280 176.600 -0.005 0.000 1.073 158 E CA 0.111 56.496 56.400 -0.025 0.000 0.778 158 E CB -0.473 29.198 29.700 -0.048 0.000 1.362 158 E HN 0.292 nan 8.360 nan 0.000 0.413 159 K N -0.157 120.252 120.400 0.015 0.000 2.305 159 K HA 0.040 4.360 4.320 0.000 0.000 0.199 159 K C 1.003 177.637 176.600 0.057 0.000 1.047 159 K CA 1.197 57.499 56.287 0.027 0.000 0.976 159 K CB 0.432 32.949 32.500 0.028 0.000 0.765 159 K HN 0.330 nan 8.250 nan 0.000 0.474 160 V N -1.425 118.541 119.914 0.087 0.000 2.876 160 V HA 0.359 4.479 4.120 0.000 0.000 0.312 160 V C -0.076 176.123 176.094 0.175 0.000 1.085 160 V CA -1.212 61.185 62.300 0.161 0.000 0.945 160 V CB 2.105 34.067 31.823 0.233 0.000 1.017 160 V HN 0.171 nan 8.190 nan 0.000 0.428 161 H N 2.748 121.875 119.070 0.095 0.000 2.948 161 H HA 0.244 4.800 4.556 0.000 0.000 0.351 161 H C 0.451 175.726 175.328 -0.087 0.000 1.079 161 H CA 0.681 56.705 56.048 -0.042 0.000 1.407 161 H CB 0.929 30.614 29.762 -0.129 0.000 1.373 161 H HN 0.960 nan 8.280 nan 0.000 0.605 162 R N 2.404 122.831 120.500 -0.123 0.000 2.784 162 R HA 0.207 4.547 4.340 0.000 0.000 0.266 162 R C -1.164 175.118 176.300 -0.030 0.000 1.044 162 R CA 0.557 56.665 56.100 0.014 0.000 1.151 162 R CB -0.040 30.178 30.300 -0.137 0.000 1.037 162 R HN 0.510 nan 8.270 nan 0.000 0.478 163 F N 1.556 121.712 119.950 0.343 0.000 2.725 163 F HA 0.317 4.844 4.527 0.000 0.000 0.309 163 F C -2.067 173.917 175.800 0.307 0.000 1.132 163 F CA -2.005 56.188 58.000 0.321 0.000 0.957 163 F CB 2.057 41.271 39.000 0.356 0.000 1.286 163 F HN 0.526 nan 8.300 nan 0.000 0.440 164 P HA 0.250 nan 4.420 nan 0.000 0.268 164 P C -1.284 176.273 177.300 0.427 0.000 1.204 164 P CA -0.128 63.184 63.100 0.354 0.000 0.768 164 P CB 0.791 32.815 31.700 0.540 0.000 0.842 165 V N 4.787 124.782 119.914 0.135 0.000 2.483 165 V HA 0.447 4.567 4.120 0.000 0.000 0.297 165 V C -0.533 175.542 176.094 -0.031 0.000 1.027 165 V CA -0.309 62.166 62.300 0.292 0.000 0.855 165 V CB 0.802 32.791 31.823 0.277 0.000 0.995 165 V HN 0.347 nan 8.190 nan 0.000 0.424 166 F N 4.625 124.738 119.950 0.272 0.000 2.532 166 F HA 0.683 5.210 4.527 0.000 0.000 0.321 166 F C -0.109 175.768 175.800 0.129 0.000 1.089 166 F CA -0.883 57.218 58.000 0.169 0.000 0.926 166 F CB 1.859 40.927 39.000 0.112 0.000 1.168 166 F HN 0.158 nan 8.300 nan 0.000 0.459 167 L N 4.495 125.786 121.223 0.114 0.000 2.319 167 L HA 0.493 4.833 4.340 0.000 0.000 0.281 167 L C -0.838 176.067 176.870 0.058 0.000 1.005 167 L CA -0.549 54.151 54.840 -0.233 0.000 0.828 167 L CB 1.561 43.097 42.059 -0.872 0.000 1.227 167 L HN 0.491 nan 8.230 nan 0.000 0.415 168 L N 3.744 125.132 121.223 0.275 0.000 2.312 168 L HA 0.373 4.713 4.340 0.000 0.000 0.281 168 L C -0.263 176.903 176.870 0.494 0.000 1.070 168 L CA -0.006 55.037 54.840 0.339 0.000 0.805 168 L CB 0.931 43.149 42.059 0.265 0.000 1.174 168 L HN 0.657 nan 8.230 nan 0.000 0.434 169 D N 1.989 122.610 120.400 0.369 0.000 4.260 169 D HA -0.133 4.507 4.640 0.000 0.000 0.245 169 D C 1.033 177.604 176.300 0.453 0.000 1.060 169 D CA 0.236 54.445 54.000 0.347 0.000 1.146 169 D CB 0.076 41.042 40.800 0.277 0.000 0.837 169 D HN 0.655 nan 8.370 nan 0.000 0.390 170 R N 1.444 122.140 120.500 0.326 0.000 2.113 170 R HA -0.129 4.211 4.340 0.000 0.000 0.244 170 R C 2.349 178.820 176.300 0.285 0.000 1.142 170 R CA 1.922 58.202 56.100 0.301 0.000 0.953 170 R CB -0.351 30.071 30.300 0.203 0.000 0.860 170 R HN 0.452 nan 8.270 nan 0.000 0.438 171 G N -0.438 108.494 108.800 0.220 0.000 2.448 171 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 171 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 171 G C 1.206 176.201 174.900 0.158 0.000 1.127 171 G CA 0.441 45.639 45.100 0.163 0.000 0.766 171 G HN 0.349 nan 8.290 nan 0.000 0.552 172 Y N -0.338 119.994 120.300 0.053 0.000 2.263 172 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 172 Y C 2.111 177.919 175.900 -0.154 0.000 1.130 172 Y CA 1.235 59.278 58.100 -0.095 0.000 1.179 172 Y CB -0.007 38.330 38.460 -0.206 0.000 0.998 172 Y HN 0.277 nan 8.280 nan 0.000 0.532 173 W N 0.436 121.874 121.300 0.230 0.000 3.003 173 W HA 0.101 4.761 4.660 0.000 0.000 0.257 173 W C 2.242 178.801 176.519 0.066 0.000 1.308 173 W CA 0.592 58.015 57.345 0.130 0.000 1.529 173 W CB -0.236 29.305 29.460 0.135 0.000 1.115 173 W HN 0.098 nan 8.180 nan 0.000 0.659 174 E N 0.829 121.181 120.200 0.254 0.000 2.065 174 E HA -0.246 4.104 4.350 0.000 0.000 0.201 174 E C 2.441 179.127 176.600 0.144 0.000 1.016 174 E CA 2.051 58.560 56.400 0.181 0.000 0.818 174 E CB -0.656 29.119 29.700 0.125 0.000 0.749 174 E HN 0.258 nan 8.360 nan 0.000 0.453 175 G N 1.766 110.611 108.800 0.076 0.000 2.513 175 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 175 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 175 G C 1.617 176.589 174.900 0.120 0.000 1.160 175 G CA 0.960 46.091 45.100 0.050 0.000 0.767 175 G HN 0.324 nan 8.290 nan 0.000 0.571 176 L N 0.282 121.595 121.223 0.151 0.000 2.027 176 L HA -0.082 4.258 4.340 0.000 0.000 0.206 176 L C 3.088 180.115 176.870 0.262 0.000 1.074 176 L CA 1.067 56.042 54.840 0.224 0.000 0.745 176 L CB -0.329 41.884 42.059 0.257 0.000 0.898 176 L HN 0.164 nan 8.230 nan 0.000 0.433 177 V N 0.137 120.185 119.914 0.224 0.000 2.324 177 V HA -0.336 3.784 4.120 0.000 0.000 0.250 177 V C 2.639 178.872 176.094 0.230 0.000 1.060 177 V CA 1.928 64.366 62.300 0.230 0.000 1.042 177 V CB -0.798 31.175 31.823 0.250 0.000 0.650 177 V HN 0.478 nan 8.190 nan 0.000 0.450 178 R N -1.594 119.034 120.500 0.215 0.000 2.075 178 R HA -0.206 4.134 4.340 0.000 0.000 0.232 178 R C 2.129 178.583 176.300 0.256 0.000 1.126 178 R CA 1.878 58.096 56.100 0.197 0.000 0.963 178 R CB -0.484 29.911 30.300 0.159 0.000 0.858 178 R HN 0.656 nan 8.270 nan 0.000 0.435 179 W N 1.823 123.183 121.300 0.100 0.000 2.363 179 W HA -0.091 4.569 4.660 0.000 0.000 0.296 179 W C 1.623 178.264 176.519 0.203 0.000 1.212 179 W CA 1.104 58.526 57.345 0.128 0.000 1.260 179 W CB -0.280 29.217 29.460 0.062 0.000 1.131 179 W HN -0.049 nan 8.180 nan 0.000 0.530 180 L N 0.401 121.711 121.223 0.144 0.000 2.131 180 L HA -0.158 4.182 4.340 0.000 0.000 0.210 180 L C 2.594 179.440 176.870 -0.040 0.000 1.092 180 L CA 1.230 56.051 54.840 -0.030 0.000 0.759 180 L CB -1.306 40.827 42.059 0.123 0.000 0.903 180 L HN 0.069 nan 8.230 nan 0.000 0.435 181 A N -0.213 122.642 122.820 0.057 0.000 1.968 181 A HA -0.224 4.096 4.320 0.000 0.000 0.217 181 A C 2.119 179.710 177.584 0.011 0.000 1.169 181 A CA 1.018 53.077 52.037 0.038 0.000 0.638 181 A CB -0.616 18.433 19.000 0.082 0.000 0.812 181 A HN 0.425 nan 8.150 nan 0.000 0.446 182 F N 0.729 120.603 119.950 -0.126 0.000 2.186 182 F HA -0.073 4.454 4.527 0.000 0.000 0.299 182 F C 1.756 177.411 175.800 -0.241 0.000 1.090 182 F CA 1.366 59.275 58.000 -0.151 0.000 1.307 182 F CB -0.230 38.691 39.000 -0.131 0.000 1.019 182 F HN 0.126 nan 8.300 nan 0.000 0.489 183 L N 0.181 121.144 121.223 -0.433 0.000 2.046 183 L HA -0.201 4.139 4.340 0.000 0.000 0.208 183 L C 2.740 179.386 176.870 -0.373 0.000 1.077 183 L CA 1.686 56.210 54.840 -0.528 0.000 0.747 183 L CB -0.769 40.981 42.059 -0.515 0.000 0.896 183 L HN 0.143 nan 8.230 nan 0.000 0.432 184 R N 0.221 120.571 120.500 -0.250 0.000 2.092 184 R HA -0.167 4.173 4.340 0.000 0.000 0.231 184 R C 1.753 177.938 176.300 -0.192 0.000 1.119 184 R CA 1.635 57.627 56.100 -0.180 0.000 0.970 184 R CB -0.042 30.190 30.300 -0.114 0.000 0.864 184 R HN 0.293 nan 8.270 nan 0.000 0.440 185 D N 0.333 120.599 120.400 -0.222 0.000 2.144 185 D HA -0.134 4.506 4.640 0.000 0.000 0.200 185 D C 1.593 177.734 176.300 -0.265 0.000 0.978 185 D CA 0.966 54.846 54.000 -0.201 0.000 0.833 185 D CB -0.044 40.658 40.800 -0.163 0.000 0.961 185 D HN 0.236 nan 8.370 nan 0.000 0.470 186 Q N 0.155 119.703 119.800 -0.421 0.000 2.482 186 Q HA 0.030 4.370 4.340 0.000 0.000 0.209 186 Q C 0.266 176.115 176.000 -0.251 0.000 0.961 186 Q CA 0.218 55.786 55.803 -0.391 0.000 0.945 186 Q CB 0.363 28.752 28.738 -0.582 0.000 1.012 186 Q HN 0.346 nan 8.270 nan 0.000 0.515 187 K N -1.578 118.693 120.400 -0.215 0.000 3.230 187 K HA -0.240 4.080 4.320 0.000 0.000 0.285 187 K C 0.783 177.292 176.600 -0.152 0.000 1.196 187 K CA 0.422 56.615 56.287 -0.155 0.000 0.838 187 K CB -1.421 31.008 32.500 -0.119 0.000 1.262 187 K HN 0.295 nan 8.250 nan 0.000 0.492 188 A N 0.437 123.141 122.820 -0.193 0.000 2.021 188 A HA 0.133 4.453 4.320 0.000 0.000 0.216 188 A C 0.918 178.418 177.584 -0.140 0.000 1.163 188 A CA 1.169 53.105 52.037 -0.169 0.000 0.676 188 A CB 0.243 19.115 19.000 -0.214 0.000 0.818 188 A HN 0.372 nan 8.150 nan 0.000 0.453 189 V N -4.015 115.813 119.914 -0.145 0.000 2.914 189 V HA 0.831 4.951 4.120 0.000 0.000 0.314 189 V C 0.411 176.444 176.094 -0.101 0.000 1.084 189 V CA -0.584 61.650 62.300 -0.111 0.000 0.963 189 V CB 0.828 32.587 31.823 -0.107 0.000 1.025 189 V HN 0.465 nan 8.190 nan 0.000 0.432 190 G N 2.040 110.789 108.800 -0.084 0.000 2.690 190 G HA2 0.398 4.358 3.960 0.000 0.000 0.239 190 G HA3 0.398 4.358 3.960 0.000 0.000 0.239 190 G C -1.555 173.295 174.900 -0.084 0.000 1.233 190 G CA -0.419 44.633 45.100 -0.079 0.000 0.847 190 G HN 0.729 nan 8.290 nan 0.000 0.588 191 P HA -0.018 nan 4.420 nan 0.000 0.218 191 P C 1.215 178.465 177.300 -0.084 0.000 1.149 191 P CA 0.958 64.012 63.100 -0.077 0.000 0.817 191 P CB 0.377 32.037 31.700 -0.066 0.000 0.785 192 E N -1.364 118.784 120.200 -0.087 0.000 2.498 192 E HA 0.023 4.373 4.350 0.000 0.000 0.203 192 E C 0.842 177.369 176.600 -0.122 0.000 1.013 192 E CA 0.179 56.518 56.400 -0.101 0.000 0.927 192 E CB -0.306 29.341 29.700 -0.088 0.000 1.012 192 E HN 0.222 nan 8.360 nan 0.000 0.482 193 D N 0.442 120.776 120.400 -0.110 0.000 2.218 193 D HA -0.117 4.524 4.640 0.000 0.000 0.204 193 D C 1.490 177.696 176.300 -0.157 0.000 0.976 193 D CA 0.509 54.445 54.000 -0.106 0.000 0.853 193 D CB 0.176 40.932 40.800 -0.073 0.000 0.939 193 D HN 0.104 nan 8.370 nan 0.000 0.481 194 L N 0.302 121.401 121.223 -0.208 0.000 2.551 194 L HA -0.037 4.303 4.340 0.000 0.000 0.228 194 L C 1.617 178.035 176.870 -0.754 0.000 1.153 194 L CA 1.048 55.641 54.840 -0.411 0.000 0.851 194 L CB -0.231 41.681 42.059 -0.246 0.000 0.959 194 L HN -0.135 nan 8.230 nan 0.000 0.451 195 Q N -1.624 117.908 119.800 -0.447 0.000 2.403 195 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 195 Q C 1.702 177.480 176.000 -0.370 0.000 0.932 195 Q CA 0.239 55.798 55.803 -0.407 0.000 0.945 195 Q CB 0.022 28.620 28.738 -0.233 0.000 1.045 195 Q HN 0.211 nan 8.270 nan 0.000 0.511 196 L N -0.164 120.851 121.223 -0.346 0.000 2.362 196 L HA 0.024 4.364 4.340 0.000 0.000 0.219 196 L C 0.259 177.076 176.870 -0.088 0.000 1.134 196 L CA 1.070 55.818 54.840 -0.154 0.000 0.807 196 L CB -0.560 41.472 42.059 -0.044 0.000 0.927 196 L HN 0.156 nan 8.230 nan 0.000 0.447 197 F N -2.484 117.384 119.950 -0.137 0.000 2.640 197 F HA 0.759 5.286 4.527 0.000 0.000 0.324 197 F C -0.208 175.462 175.800 -0.217 0.000 1.077 197 F CA -1.682 56.205 58.000 -0.189 0.000 0.965 197 F CB 1.132 40.014 39.000 -0.197 0.000 1.351 197 F HN -0.414 nan 8.300 nan 0.000 0.487 198 R N 1.441 121.943 120.500 0.003 0.000 2.604 198 R HA 0.563 4.903 4.340 0.000 0.000 0.281 198 R C -1.773 174.580 176.300 0.088 0.000 1.020 198 R CA -0.997 55.069 56.100 -0.056 0.000 0.899 198 R CB 2.381 32.514 30.300 -0.278 0.000 1.205 198 R HN 0.491 nan 8.270 nan 0.000 0.450 199 L N 2.209 123.517 121.223 0.142 0.000 2.325 199 L HA 0.582 4.922 4.340 0.000 0.000 0.279 199 L C 0.563 177.543 176.870 0.184 0.000 1.054 199 L CA 0.017 54.956 54.840 0.164 0.000 0.804 199 L CB 1.334 43.500 42.059 0.178 0.000 1.200 199 L HN 0.894 nan 8.230 nan 0.000 0.436 200 T N -2.302 112.376 114.554 0.207 0.000 2.802 200 T HA 0.395 4.745 4.350 0.000 0.000 0.311 200 T C -0.220 174.589 174.700 0.181 0.000 1.405 200 T CA -0.667 61.548 62.100 0.192 0.000 1.016 200 T CB 2.251 71.249 68.868 0.217 0.000 1.352 200 T HN 0.471 nan 8.240 nan 0.000 0.498 201 D N -0.248 120.238 120.400 0.144 0.000 2.469 201 D HA 0.223 4.863 4.640 0.000 0.000 0.213 201 D C -0.216 176.145 176.300 0.101 0.000 1.135 201 D CA 0.176 54.254 54.000 0.131 0.000 0.834 201 D CB 1.047 41.915 40.800 0.112 0.000 1.009 201 D HN 0.561 nan 8.370 nan 0.000 0.507 202 E N 0.636 120.889 120.200 0.088 0.000 2.191 202 E HA 0.270 4.620 4.350 0.000 0.000 0.263 202 E C -1.983 174.634 176.600 0.029 0.000 0.881 202 E CA -2.123 54.311 56.400 0.057 0.000 0.757 202 E CB 2.504 32.233 29.700 0.048 0.000 1.147 202 E HN -0.229 nan 8.360 nan 0.000 0.414 203 P HA -0.143 nan 4.420 nan 0.000 0.215 203 P C 0.370 177.626 177.300 -0.073 0.000 1.157 203 P CA 1.014 64.093 63.100 -0.035 0.000 0.868 203 P CB 0.390 32.076 31.700 -0.024 0.000 0.788 204 E N 0.132 120.308 120.200 -0.039 0.000 2.114 204 E HA -0.232 4.118 4.350 0.000 0.000 0.199 204 E C 1.876 178.443 176.600 -0.055 0.000 1.008 204 E CA 1.467 57.843 56.400 -0.040 0.000 0.810 204 E CB -0.946 28.748 29.700 -0.009 0.000 0.739 204 E HN 0.468 nan 8.360 nan 0.000 0.456 205 E N -0.015 120.164 120.200 -0.036 0.000 2.110 205 E HA -0.136 4.214 4.350 0.000 0.000 0.193 205 E C 2.114 178.643 176.600 -0.118 0.000 0.988 205 E CA 1.119 57.505 56.400 -0.025 0.000 0.804 205 E CB -0.040 29.681 29.700 0.036 0.000 0.745 205 E HN 0.090 nan 8.360 nan 0.000 0.458 206 V N 1.099 120.866 119.914 -0.245 0.000 2.295 206 V HA -0.233 3.887 4.120 0.000 0.000 0.246 206 V C 2.384 178.147 176.094 -0.552 0.000 1.049 206 V CA 1.450 63.361 62.300 -0.649 0.000 1.024 206 V CB -0.349 31.109 31.823 -0.608 0.000 0.648 206 V HN 0.133 nan 8.190 nan 0.000 0.447 207 V N -0.262 119.445 119.914 -0.346 0.000 2.407 207 V HA -0.263 3.857 4.120 0.000 0.000 0.248 207 V C 2.568 178.568 176.094 -0.157 0.000 1.055 207 V CA 1.695 63.820 62.300 -0.292 0.000 1.049 207 V CB -0.838 30.880 31.823 -0.174 0.000 0.662 207 V HN 0.533 nan 8.190 nan 0.000 0.455 208 Q N 0.419 120.164 119.800 -0.093 0.000 2.050 208 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 208 Q C 2.502 178.506 176.000 0.007 0.000 0.980 208 Q CA 1.984 57.779 55.803 -0.013 0.000 0.840 208 Q CB -0.801 27.938 28.738 0.003 0.000 0.898 208 Q HN 0.643 nan 8.270 nan 0.000 0.424 209 A N 0.846 123.651 122.820 -0.025 0.000 1.972 209 A HA -0.121 4.199 4.320 0.000 0.000 0.219 209 A C 2.241 179.873 177.584 0.080 0.000 1.169 209 A CA 1.072 53.151 52.037 0.071 0.000 0.635 209 A CB -0.614 18.498 19.000 0.186 0.000 0.810 209 A HN 0.295 nan 8.150 nan 0.000 0.446 210 L N -0.830 120.359 121.223 -0.057 0.000 2.131 210 L HA -0.032 4.308 4.340 0.000 0.000 0.206 210 L C 2.062 179.063 176.870 0.218 0.000 1.087 210 L CA 1.008 55.834 54.840 -0.024 0.000 0.767 210 L CB -0.234 41.552 42.059 -0.454 0.000 0.917 210 L HN 0.315 nan 8.230 nan 0.000 0.441 211 K N 1.029 121.569 120.400 0.234 0.000 3.120 211 K HA 0.128 4.448 4.320 0.000 0.000 0.275 211 K C -0.250 176.453 176.600 0.172 0.000 0.914 211 K CA 0.169 56.640 56.287 0.308 0.000 1.125 211 K CB -0.268 32.361 32.500 0.214 0.000 1.053 211 K HN 0.259 nan 8.250 nan 0.000 0.450 212 A N 0.000 122.922 122.820 0.170 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.110 52.037 0.122 0.000 0.836 212 A CB 0.000 19.061 19.000 0.101 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486