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 1h4e_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARRMGGV DKGLLELNGK PLWQHVADAL MTQLSHVVVN DATA SEQUENCE ANRHQEIYQA SGLKVIEDSL ADYPGPLAGM LSVMQQEAGE WFLFCPCNTP DATA SEQUENCE YIPPDLAARL NHQRKDAPVV WVHDGERDHP TIALVNRAIE PLLLEYLQAG DATA SEQUENCE ERRVMVFMRL AGGHAVDFSD HKDAFVNVNT PEELARWQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.286 176.300 -0.024 0.000 1.140 4 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 4 M CB 0.000 32.578 32.600 -0.038 0.000 1.302 5 T N -3.775 110.766 114.554 -0.021 0.000 2.888 5 T HA 0.679 5.024 4.350 -0.007 0.000 0.288 5 T C 1.060 175.765 174.700 0.009 0.000 1.063 5 T CA 0.445 62.545 62.100 -0.000 0.000 1.010 5 T CB 1.174 70.051 68.868 0.015 0.000 1.214 5 T HN 1.078 nan 8.240 nan 0.000 0.533 6 T N -1.062 113.501 114.554 0.015 0.000 2.894 6 T HA 0.273 4.619 4.350 -0.007 0.000 0.258 6 T C 0.646 175.385 174.700 0.065 0.000 1.043 6 T CA 0.377 62.505 62.100 0.046 0.000 1.141 6 T CB -0.521 68.348 68.868 0.002 0.000 0.873 6 T HN 0.603 nan 8.240 nan 0.000 0.449 7 I N 1.473 122.043 120.570 -0.001 0.000 2.498 7 I HA 0.332 4.498 4.170 -0.007 0.000 0.290 7 I C -0.661 175.409 176.117 -0.080 0.000 1.032 7 I CA -0.836 60.447 61.300 -0.028 0.000 1.073 7 I CB 2.427 40.407 38.000 -0.033 0.000 1.251 7 I HN -0.076 nan 8.210 nan 0.000 0.426 8 T N 4.510 118.932 114.554 -0.220 0.000 2.780 8 T HA 0.355 4.701 4.350 -0.007 0.000 0.294 8 T C 0.467 175.100 174.700 -0.112 0.000 0.949 8 T CA -0.453 61.560 62.100 -0.144 0.000 1.074 8 T CB 0.971 69.734 68.868 -0.175 0.000 0.910 8 T HN 0.778 nan 8.240 nan 0.000 0.501 9 G N 1.957 110.707 108.800 -0.083 0.000 2.403 9 G HA2 0.509 4.465 3.960 -0.007 0.000 0.259 9 G HA3 0.509 4.465 3.960 -0.007 0.000 0.259 9 G C -0.798 174.081 174.900 -0.034 0.000 1.244 9 G CA -0.356 44.714 45.100 -0.049 0.000 0.849 9 G HN 0.650 nan 8.290 nan 0.000 0.532 10 V N 2.573 122.481 119.914 -0.009 0.000 2.525 10 V HA 0.287 4.403 4.120 -0.007 0.000 0.299 10 V C -0.147 176.048 176.094 0.168 0.000 1.034 10 V CA -0.767 61.575 62.300 0.070 0.000 0.863 10 V CB 1.823 33.678 31.823 0.053 0.000 0.999 10 V HN 0.570 nan 8.190 nan 0.000 0.423 11 V N 6.130 126.153 119.914 0.181 0.000 2.406 11 V HA 0.382 4.497 4.120 -0.007 0.000 0.272 11 V C 0.043 176.230 176.094 0.156 0.000 1.043 11 V CA -0.380 62.049 62.300 0.216 0.000 0.915 11 V CB 1.449 33.481 31.823 0.348 0.000 0.988 11 V HN 0.645 nan 8.190 nan 0.000 0.466 12 L N 4.803 126.115 121.223 0.148 0.000 2.282 12 L HA 0.442 4.777 4.340 -0.007 0.000 0.287 12 L C 1.100 177.983 176.870 0.023 0.000 1.075 12 L CA -0.167 54.711 54.840 0.065 0.000 0.839 12 L CB 1.083 43.175 42.059 0.056 0.000 1.219 12 L HN 0.778 nan 8.230 nan 0.000 0.434 13 A N 3.052 125.829 122.820 -0.072 0.000 2.379 13 A HA 0.601 4.917 4.320 -0.007 0.000 0.236 13 A C 0.917 178.435 177.584 -0.109 0.000 1.272 13 A CA 0.324 52.309 52.037 -0.086 0.000 0.886 13 A CB -0.084 18.752 19.000 -0.272 0.000 0.962 13 A HN 0.855 nan 8.150 nan 0.000 0.504 14 G N -2.439 106.298 108.800 -0.105 0.000 2.515 14 G HA2 0.429 4.384 3.960 -0.007 0.000 0.686 14 G HA3 0.429 4.384 3.960 -0.007 0.000 0.686 14 G C 0.164 174.997 174.900 -0.111 0.000 1.274 14 G CA -0.379 44.673 45.100 -0.080 0.000 0.874 14 G HN 1.089 nan 8.290 nan 0.000 0.631 15 G N -0.460 108.287 108.800 -0.089 0.000 2.849 15 G HA2 0.954 4.910 3.960 -0.007 0.000 0.174 15 G HA3 0.954 4.910 3.960 -0.007 0.000 0.174 15 G C 1.175 176.021 174.900 -0.091 0.000 1.370 15 G CA 2.222 47.264 45.100 -0.096 0.000 1.040 15 G HN 2.535 nan 8.290 nan 0.000 0.582 16 K N -1.625 118.725 120.400 -0.082 0.000 2.081 16 K HA 0.140 4.456 4.320 -0.007 0.000 0.150 16 K C 1.771 178.327 176.600 -0.074 0.000 0.905 16 K CA 3.135 59.380 56.287 -0.070 0.000 0.333 16 K CB -2.021 30.447 32.500 -0.053 0.000 0.733 16 K HN 2.732 nan 8.250 nan 0.000 0.766 17 A N -2.140 120.644 122.820 -0.060 0.000 2.839 17 A HA 0.372 4.688 4.320 -0.007 0.000 0.290 17 A C 1.506 179.062 177.584 -0.047 0.000 1.436 17 A CA 2.080 54.084 52.037 -0.056 0.000 0.731 17 A CB -2.514 16.436 19.000 -0.082 0.000 1.068 17 A HN 2.599 nan 8.150 nan 0.000 0.457 18 R N 0.284 120.762 120.500 -0.037 0.000 2.313 18 R HA 0.383 4.719 4.340 -0.007 0.000 0.199 18 R C 1.002 177.287 176.300 -0.025 0.000 0.958 18 R CA 1.695 57.776 56.100 -0.033 0.000 1.047 18 R CB -0.138 30.144 30.300 -0.031 0.000 0.955 18 R HN 1.581 nan 8.270 nan 0.000 0.481 19 R N -1.279 119.208 120.500 -0.020 0.000 3.039 19 R HA 0.372 4.708 4.340 -0.007 0.000 0.264 19 R C 0.042 176.336 176.300 -0.010 0.000 1.708 19 R CA 0.278 56.370 56.100 -0.014 0.000 1.134 19 R CB -0.163 30.133 30.300 -0.008 0.000 1.386 19 R HN 0.380 nan 8.270 nan 0.000 0.477 20 M N 2.432 122.023 119.600 -0.015 0.000 1.993 20 M HA -0.145 4.331 4.480 -0.007 0.000 0.180 20 M C 1.275 177.575 176.300 -0.000 0.000 0.512 20 M CA 2.264 57.556 55.300 -0.014 0.000 0.384 20 M CB -2.722 29.874 32.600 -0.005 0.000 0.971 20 M HN 1.379 nan 8.290 nan 0.000 0.929 21 G N -1.404 107.391 108.800 -0.009 0.000 3.274 21 G HA2 0.326 4.282 3.960 -0.007 0.000 0.313 21 G HA3 0.326 4.282 3.960 -0.007 0.000 0.313 21 G C 1.081 175.999 174.900 0.030 0.000 1.295 21 G CA 1.738 46.846 45.100 0.012 0.000 1.004 21 G HN 3.385 nan 8.290 nan 0.000 0.614 22 G N -2.054 106.777 108.800 0.051 0.000 2.500 22 G HA2 0.276 4.231 3.960 -0.007 0.000 0.209 22 G HA3 0.276 4.231 3.960 -0.007 0.000 0.209 22 G C 0.014 174.959 174.900 0.075 0.000 1.283 22 G CA 0.423 45.554 45.100 0.051 0.000 0.960 22 G HN 1.875 nan 8.290 nan 0.000 0.528 23 V N 1.669 121.622 119.914 0.065 0.000 2.673 23 V HA 0.283 4.399 4.120 -0.007 0.000 0.303 23 V C 0.631 176.786 176.094 0.102 0.000 1.046 23 V CA 0.678 63.023 62.300 0.074 0.000 1.126 23 V CB 1.525 33.383 31.823 0.058 0.000 0.934 23 V HN 0.697 nan 8.190 nan 0.000 0.487 24 D N 4.541 125.018 120.400 0.130 0.000 2.422 24 D HA 0.139 4.775 4.640 -0.007 0.000 0.227 24 D C 1.061 177.452 176.300 0.151 0.000 1.190 24 D CA -0.135 53.975 54.000 0.183 0.000 0.905 24 D CB 0.737 41.706 40.800 0.282 0.000 1.034 24 D HN 0.496 nan 8.370 nan 0.000 0.507 25 K N 1.701 122.181 120.400 0.134 0.000 2.063 25 K HA -0.123 4.193 4.320 -0.007 0.000 0.208 25 K C 1.854 178.550 176.600 0.159 0.000 1.048 25 K CA 1.217 57.574 56.287 0.118 0.000 0.928 25 K CB 0.002 32.559 32.500 0.094 0.000 0.713 25 K HN 0.428 nan 8.250 nan 0.000 0.442 26 G N 0.738 109.682 108.800 0.240 0.000 2.498 26 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.219 26 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.219 26 G C 1.233 176.340 174.900 0.345 0.000 1.119 26 G CA 0.426 45.742 45.100 0.360 0.000 0.766 26 G HN 0.150 nan 8.290 nan 0.000 0.552 27 L N 0.131 121.471 121.223 0.195 0.000 2.640 27 L HA 0.357 4.692 4.340 -0.007 0.000 0.230 27 L C 0.636 177.545 176.870 0.066 0.000 1.123 27 L CA -0.437 54.455 54.840 0.086 0.000 0.900 27 L CB 0.069 42.108 42.059 -0.034 0.000 1.146 27 L HN 0.070 nan 8.230 nan 0.000 0.484 28 L N 0.797 122.069 121.223 0.082 0.000 2.485 28 L HA 0.006 4.342 4.340 -0.007 0.000 0.275 28 L C 0.358 177.260 176.870 0.053 0.000 1.207 28 L CA 0.473 55.346 54.840 0.056 0.000 0.855 28 L CB 0.286 42.379 42.059 0.057 0.000 1.114 28 L HN 0.139 nan 8.230 nan 0.000 0.485 29 E N 2.992 123.217 120.200 0.043 0.000 2.134 29 E HA 0.326 4.671 4.350 -0.007 0.000 0.278 29 E C -1.024 175.613 176.600 0.062 0.000 0.959 29 E CA -0.785 55.645 56.400 0.050 0.000 0.783 29 E CB 2.058 31.777 29.700 0.032 0.000 1.095 29 E HN 0.224 nan 8.360 nan 0.000 0.399 30 L N 4.681 125.959 121.223 0.091 0.000 2.265 30 L HA 0.305 4.640 4.340 -0.007 0.000 0.289 30 L C -0.413 176.568 176.870 0.185 0.000 1.033 30 L CA -0.331 54.548 54.840 0.067 0.000 0.814 30 L CB 0.427 42.371 42.059 -0.192 0.000 1.203 30 L HN 0.457 nan 8.230 nan 0.000 0.423 31 N N 4.518 123.294 118.700 0.126 0.000 2.714 31 N HA -0.237 4.499 4.740 -0.007 0.000 0.252 31 N C 0.986 176.546 175.510 0.084 0.000 1.014 31 N CA 1.163 54.281 53.050 0.113 0.000 0.735 31 N CB -1.302 37.268 38.487 0.138 0.000 0.924 31 N HN 1.264 nan 8.380 nan 0.000 0.540 32 G N -1.072 107.764 108.800 0.060 0.000 2.234 32 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.260 32 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.260 32 G C -0.017 174.880 174.900 -0.005 0.000 0.987 32 G CA 0.893 46.005 45.100 0.021 0.000 0.625 32 G HN 0.666 nan 8.290 nan 0.000 0.532 33 K N 1.261 121.670 120.400 0.016 0.000 2.323 33 K HA 0.562 4.878 4.320 -0.007 0.000 0.259 33 K C -2.716 173.886 176.600 0.003 0.000 0.947 33 K CA -2.446 53.791 56.287 -0.084 0.000 0.819 33 K CB 2.236 34.552 32.500 -0.307 0.000 1.109 33 K HN -0.052 nan 8.250 nan 0.000 0.429 34 P HA -0.060 nan 4.420 nan 0.000 0.265 34 P C 0.773 178.099 177.300 0.044 0.000 1.187 34 P CA 0.132 63.225 63.100 -0.013 0.000 0.766 34 P CB 0.545 32.208 31.700 -0.061 0.000 0.820 35 L N 2.536 123.831 121.223 0.118 0.000 2.043 35 L HA -0.186 4.150 4.340 -0.007 0.000 0.212 35 L C 2.399 179.342 176.870 0.123 0.000 1.075 35 L CA 1.754 56.648 54.840 0.089 0.000 0.752 35 L CB -0.843 41.240 42.059 0.040 0.000 0.891 35 L HN 0.630 nan 8.230 nan 0.000 0.432 36 W N 0.577 121.921 121.300 0.074 0.000 2.425 36 W HA -0.215 4.442 4.660 -0.006 0.000 0.277 36 W C 1.984 178.548 176.519 0.075 0.000 1.231 36 W CA 1.012 58.419 57.345 0.104 0.000 1.248 36 W CB -0.627 28.967 29.460 0.224 0.000 1.117 36 W HN 0.236 nan 8.180 nan 0.000 0.568 37 Q N 0.139 119.368 119.800 -0.953 0.000 2.245 37 Q HA -0.134 4.201 4.340 -0.007 0.000 0.201 37 Q C 2.289 177.999 176.000 -0.484 0.000 0.955 37 Q CA 1.524 56.694 55.803 -1.055 0.000 0.870 37 Q CB -0.753 27.343 28.738 -1.071 0.000 0.945 37 Q HN 0.305 nan 8.270 nan 0.000 0.461 38 H N -0.988 117.890 119.070 -0.319 0.000 2.319 38 H HA -0.114 4.437 4.556 -0.007 0.000 0.299 38 H C 1.907 177.134 175.328 -0.169 0.000 1.092 38 H CA 1.882 57.801 56.048 -0.215 0.000 1.302 38 H CB 0.131 29.762 29.762 -0.219 0.000 1.373 38 H HN 0.179 nan 8.280 nan 0.000 0.497 39 V N 0.986 120.906 119.914 0.011 0.000 2.358 39 V HA -0.204 3.912 4.120 -0.007 0.000 0.246 39 V C 2.862 178.964 176.094 0.014 0.000 1.047 39 V CA 1.390 63.703 62.300 0.021 0.000 1.035 39 V CB -0.982 30.892 31.823 0.084 0.000 0.658 39 V HN 0.445 nan 8.190 nan 0.000 0.452 40 A N 0.070 122.883 122.820 -0.011 0.000 1.908 40 A HA -0.268 4.047 4.320 -0.007 0.000 0.218 40 A C 1.977 179.525 177.584 -0.062 0.000 1.181 40 A CA 2.134 54.165 52.037 -0.009 0.000 0.627 40 A CB -0.642 18.320 19.000 -0.063 0.000 0.818 40 A HN 0.538 nan 8.150 nan 0.000 0.445 41 D N 0.010 120.332 120.400 -0.131 0.000 2.117 41 D HA -0.039 4.597 4.640 -0.007 0.000 0.197 41 D C 2.222 178.488 176.300 -0.056 0.000 0.987 41 D CA 1.518 55.452 54.000 -0.110 0.000 0.829 41 D CB -0.444 40.258 40.800 -0.163 0.000 0.961 41 D HN 0.431 nan 8.370 nan 0.000 0.460 42 A N 0.548 123.344 122.820 -0.039 0.000 1.930 42 A HA -0.091 4.225 4.320 -0.007 0.000 0.217 42 A C 2.369 179.953 177.584 0.001 0.000 1.175 42 A CA 0.792 52.821 52.037 -0.013 0.000 0.627 42 A CB -0.677 18.316 19.000 -0.011 0.000 0.815 42 A HN 0.200 nan 8.150 nan 0.000 0.443 43 L N -1.256 119.971 121.223 0.007 0.000 2.093 43 L HA -0.149 4.186 4.340 -0.007 0.000 0.208 43 L C 2.753 179.629 176.870 0.011 0.000 1.085 43 L CA 1.267 56.118 54.840 0.018 0.000 0.755 43 L CB -0.458 41.620 42.059 0.031 0.000 0.904 43 L HN 0.400 nan 8.230 nan 0.000 0.435 44 M N -1.001 118.600 119.600 0.002 0.000 2.374 44 M HA -0.148 4.328 4.480 -0.007 0.000 0.264 44 M C 2.166 178.468 176.300 0.003 0.000 1.067 44 M CA 1.354 56.656 55.300 0.003 0.000 1.103 44 M CB -0.506 32.090 32.600 -0.006 0.000 1.402 44 M HN 0.219 nan 8.290 nan 0.000 0.444 45 T N 1.012 115.565 114.554 -0.001 0.000 2.759 45 T HA -0.205 4.141 4.350 -0.007 0.000 0.269 45 T C 1.709 176.416 174.700 0.011 0.000 1.042 45 T CA 1.655 63.757 62.100 0.003 0.000 1.140 45 T CB -0.203 68.667 68.868 0.004 0.000 0.864 45 T HN 0.633 nan 8.240 nan 0.000 0.455 46 Q N -0.282 119.527 119.800 0.016 0.000 2.281 46 Q HA 0.323 4.659 4.340 -0.007 0.000 0.215 46 Q C 0.151 176.160 176.000 0.015 0.000 0.867 46 Q CA 0.117 55.931 55.803 0.019 0.000 0.940 46 Q CB 0.329 29.085 28.738 0.030 0.000 1.111 46 Q HN 0.374 nan 8.270 nan 0.000 0.513 47 L N 0.583 121.815 121.223 0.016 0.000 2.445 47 L HA 0.359 4.694 4.340 -0.007 0.000 0.262 47 L C 0.224 177.114 176.870 0.033 0.000 0.974 47 L CA -0.568 54.283 54.840 0.019 0.000 0.822 47 L CB 2.442 44.508 42.059 0.012 0.000 1.339 47 L HN -0.086 nan 8.230 nan 0.000 0.409 48 S N -0.955 114.775 115.700 0.049 0.000 2.414 48 S HA -0.059 4.407 4.470 -0.007 0.000 0.227 48 S C 0.156 174.831 174.600 0.126 0.000 1.022 48 S CA 0.775 59.016 58.200 0.069 0.000 0.958 48 S CB -0.174 63.061 63.200 0.059 0.000 0.797 48 S HN 0.574 nan 8.310 nan 0.000 0.493 49 H N 0.874 119.949 119.070 0.008 0.000 2.638 49 H HA 0.628 5.180 4.556 -0.007 0.000 0.317 49 H C -1.348 173.999 175.328 0.032 0.000 1.006 49 H CA -0.599 55.461 56.048 0.018 0.000 1.222 49 H CB 0.567 30.331 29.762 0.004 0.000 1.419 49 H HN -0.137 nan 8.280 nan 0.000 0.489 50 V N 6.721 126.495 119.914 -0.233 0.000 2.638 50 V HA 0.506 4.621 4.120 -0.007 0.000 0.306 50 V C -0.393 175.611 176.094 -0.150 0.000 1.052 50 V CA -0.624 61.576 62.300 -0.166 0.000 0.885 50 V CB 1.671 33.487 31.823 -0.012 0.000 0.999 50 V HN 0.723 nan 8.190 nan 0.000 0.424 51 V N 2.792 122.646 119.914 -0.100 0.000 3.158 51 V HA 0.932 5.048 4.120 -0.007 0.000 0.311 51 V C -1.056 175.081 176.094 0.072 0.000 1.181 51 V CA -0.913 61.381 62.300 -0.009 0.000 1.054 51 V CB 2.223 34.023 31.823 -0.039 0.000 1.085 51 V HN 0.782 nan 8.190 nan 0.000 0.446 52 V N 1.588 121.523 119.914 0.035 0.000 2.709 52 V HA 0.532 4.648 4.120 -0.007 0.000 0.308 52 V C -0.651 175.366 176.094 -0.129 0.000 1.062 52 V CA -0.520 61.758 62.300 -0.037 0.000 0.901 52 V CB 1.629 33.326 31.823 -0.210 0.000 1.003 52 V HN 1.184 nan 8.190 nan 0.000 0.425 53 N N 5.145 123.771 118.700 -0.122 0.000 2.420 53 N HA 0.684 5.420 4.740 -0.007 0.000 0.249 53 N C -0.617 174.699 175.510 -0.324 0.000 1.033 53 N CA 0.174 53.127 53.050 -0.162 0.000 0.944 53 N CB 1.397 39.840 38.487 -0.072 0.000 1.113 53 N HN 0.961 nan 8.380 nan 0.000 0.502 54 A N 3.634 126.204 122.820 -0.416 0.000 2.515 54 A HA 0.439 4.754 4.320 -0.007 0.000 0.298 54 A C -0.442 176.906 177.584 -0.392 0.000 1.059 54 A CA -0.726 50.941 52.037 -0.617 0.000 0.698 54 A CB 1.400 19.606 19.000 -1.324 0.000 1.289 54 A HN 0.802 nan 8.150 nan 0.000 0.404 55 N N 0.161 118.662 118.700 -0.331 0.000 2.143 55 N HA 0.175 4.911 4.740 -0.007 0.000 0.229 55 N C -0.542 174.846 175.510 -0.204 0.000 1.294 55 N CA 0.262 53.182 53.050 -0.217 0.000 0.883 55 N CB 0.952 39.335 38.487 -0.174 0.000 1.148 55 N HN 0.674 nan 8.380 nan 0.000 0.511 56 R N -0.772 119.589 120.500 -0.233 0.000 2.740 56 R HA 0.314 4.650 4.340 -0.007 0.000 0.273 56 R C -0.663 175.554 176.300 -0.138 0.000 0.998 56 R CA -0.680 55.246 56.100 -0.290 0.000 0.900 56 R CB 1.308 31.368 30.300 -0.400 0.000 1.223 56 R HN 0.201 nan 8.270 nan 0.000 0.466 57 H N 0.134 119.244 119.070 0.067 0.000 2.741 57 H HA -0.195 4.357 4.556 -0.007 0.000 0.305 57 H C 0.605 176.040 175.328 0.180 0.000 1.169 57 H CA 0.369 56.489 56.048 0.121 0.000 1.144 57 H CB -1.200 28.651 29.762 0.147 0.000 1.397 57 H HN 0.580 nan 8.280 nan 0.000 0.409 58 Q N 0.155 120.038 119.800 0.139 0.000 2.124 58 Q HA -0.136 4.200 4.340 -0.007 0.000 0.202 58 Q C 2.640 178.716 176.000 0.126 0.000 0.977 58 Q CA 2.112 57.968 55.803 0.089 0.000 0.850 58 Q CB -0.028 28.700 28.738 -0.017 0.000 0.901 58 Q HN 0.857 nan 8.270 nan 0.000 0.429 59 E N 0.707 120.970 120.200 0.106 0.000 2.160 59 E HA -0.179 4.167 4.350 -0.007 0.000 0.195 59 E C 1.656 178.317 176.600 0.101 0.000 0.991 59 E CA 1.542 57.995 56.400 0.090 0.000 0.810 59 E CB -0.663 29.079 29.700 0.071 0.000 0.742 59 E HN 0.293 nan 8.360 nan 0.000 0.466 60 I N -0.499 120.142 120.570 0.119 0.000 2.233 60 I HA -0.113 4.053 4.170 -0.007 0.000 0.243 60 I C 2.438 178.588 176.117 0.055 0.000 1.093 60 I CA 1.002 62.338 61.300 0.059 0.000 1.380 60 I CB -1.419 36.581 38.000 -0.000 0.000 1.067 60 I HN 0.319 nan 8.210 nan 0.000 0.413 61 Y N 1.643 121.944 120.300 0.002 0.000 2.256 61 Y HA -0.230 4.316 4.550 -0.007 0.000 0.288 61 Y C 2.767 178.682 175.900 0.025 0.000 1.155 61 Y CA 1.384 59.405 58.100 -0.133 0.000 1.203 61 Y CB -0.553 37.629 38.460 -0.464 0.000 0.980 61 Y HN 0.299 nan 8.280 nan 0.000 0.530 62 Q N -0.825 119.075 119.800 0.168 0.000 2.291 62 Q HA -0.096 4.239 4.340 -0.007 0.000 0.205 62 Q C 2.403 178.492 176.000 0.149 0.000 0.970 62 Q CA 0.750 56.636 55.803 0.137 0.000 0.876 62 Q CB -0.175 28.618 28.738 0.091 0.000 0.935 62 Q HN 0.528 nan 8.270 nan 0.000 0.455 63 A N 0.904 123.814 122.820 0.150 0.000 2.067 63 A HA -0.130 4.186 4.320 -0.007 0.000 0.219 63 A C 2.079 179.735 177.584 0.120 0.000 1.158 63 A CA 1.468 53.573 52.037 0.113 0.000 0.661 63 A CB -0.290 18.760 19.000 0.084 0.000 0.801 63 A HN 0.380 nan 8.150 nan 0.000 0.452 64 S N -1.871 113.942 115.700 0.188 0.000 2.631 64 S HA 0.383 4.849 4.470 -0.007 0.000 0.217 64 S C 1.318 175.999 174.600 0.135 0.000 0.958 64 S CA 0.967 59.248 58.200 0.135 0.000 0.920 64 S CB -0.383 62.870 63.200 0.088 0.000 0.776 64 S HN 1.859 nan 8.310 nan 0.000 0.517 65 G N 0.600 109.488 108.800 0.146 0.000 2.157 65 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.248 65 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.248 65 G C -0.078 174.901 174.900 0.132 0.000 0.979 65 G CA 0.241 45.409 45.100 0.114 0.000 0.650 65 G HN 0.532 nan 8.290 nan 0.000 0.529 66 L N 0.061 121.397 121.223 0.188 0.000 2.399 66 L HA 0.445 4.781 4.340 -0.007 0.000 0.265 66 L C 1.098 178.052 176.870 0.141 0.000 1.089 66 L CA -0.877 54.072 54.840 0.182 0.000 0.802 66 L CB 1.062 43.284 42.059 0.272 0.000 1.180 66 L HN 0.134 nan 8.230 nan 0.000 0.454 67 K N 1.238 121.706 120.400 0.114 0.000 2.416 67 K HA 0.229 4.545 4.320 -0.007 0.000 0.283 67 K C -1.088 175.538 176.600 0.043 0.000 1.037 67 K CA -0.330 56.007 56.287 0.083 0.000 0.995 67 K CB 0.751 33.312 32.500 0.103 0.000 0.938 67 K HN 0.308 nan 8.250 nan 0.000 0.475 68 V N 7.010 126.931 119.914 0.012 0.000 2.370 68 V HA 0.321 4.437 4.120 -0.007 0.000 0.279 68 V C 0.086 176.147 176.094 -0.054 0.000 1.029 68 V CA -0.669 61.598 62.300 -0.056 0.000 0.870 68 V CB 1.127 32.907 31.823 -0.072 0.000 0.984 68 V HN 0.665 nan 8.190 nan 0.000 0.451 69 I N 4.775 125.300 120.570 -0.074 0.000 2.354 69 I HA 0.436 4.602 4.170 -0.007 0.000 0.292 69 I C 0.194 176.253 176.117 -0.097 0.000 0.989 69 I CA -0.374 60.892 61.300 -0.058 0.000 1.188 69 I CB 1.542 39.528 38.000 -0.023 0.000 1.342 69 I HN 0.624 nan 8.210 nan 0.000 0.457 70 E N 4.394 124.542 120.200 -0.087 0.000 2.222 70 E HA 0.281 4.627 4.350 -0.007 0.000 0.272 70 E C -1.175 175.372 176.600 -0.088 0.000 0.982 70 E CA -0.997 55.340 56.400 -0.105 0.000 0.842 70 E CB 1.316 30.957 29.700 -0.097 0.000 1.144 70 E HN 0.397 nan 8.360 nan 0.000 0.397 71 D N 1.348 121.689 120.400 -0.099 0.000 2.400 71 D HA -0.003 4.632 4.640 -0.007 0.000 0.238 71 D C 0.188 176.434 176.300 -0.089 0.000 1.157 71 D CA 0.107 54.053 54.000 -0.089 0.000 0.889 71 D CB 0.606 41.349 40.800 -0.095 0.000 1.199 71 D HN 0.361 nan 8.370 nan 0.000 0.436 72 S N 0.893 116.541 115.700 -0.086 0.000 2.580 72 S HA -0.028 4.437 4.470 -0.007 0.000 0.266 72 S C 1.247 175.762 174.600 -0.142 0.000 1.354 72 S CA -0.702 57.438 58.200 -0.101 0.000 1.008 72 S CB 0.476 63.621 63.200 -0.091 0.000 0.898 72 S HN 0.520 nan 8.310 nan 0.000 0.555 73 L N 1.372 122.513 121.223 -0.137 0.000 2.353 73 L HA 0.031 4.367 4.340 -0.007 0.000 0.220 73 L C 2.535 179.273 176.870 -0.220 0.000 1.133 73 L CA 1.523 56.274 54.840 -0.147 0.000 0.798 73 L CB -0.948 41.043 42.059 -0.113 0.000 0.922 73 L HN 0.946 nan 8.230 nan 0.000 0.445 74 A N -0.736 121.887 122.820 -0.329 0.000 2.024 74 A HA -0.265 4.051 4.320 -0.007 0.000 0.220 74 A C 1.282 178.513 177.584 -0.588 0.000 1.164 74 A CA 1.275 52.961 52.037 -0.585 0.000 0.643 74 A CB -0.523 17.848 19.000 -1.050 0.000 0.806 74 A HN 0.660 nan 8.150 nan 0.000 0.451 75 D N -2.989 117.176 120.400 -0.392 0.000 2.708 75 D HA -0.172 4.463 4.640 -0.007 0.000 0.236 75 D C -0.785 175.409 176.300 -0.176 0.000 1.146 75 D CA 0.482 54.343 54.000 -0.231 0.000 0.662 75 D CB -1.863 38.838 40.800 -0.164 0.000 1.059 75 D HN 0.439 nan 8.370 nan 0.000 0.428 76 Y N -0.246 120.004 120.300 -0.083 0.000 2.550 76 Y HA 0.296 4.843 4.550 -0.006 0.000 0.343 76 Y C -1.133 174.711 175.900 -0.094 0.000 1.245 76 Y CA -1.390 56.655 58.100 -0.091 0.000 1.462 76 Y CB -0.186 38.213 38.460 -0.102 0.000 1.340 76 Y HN 0.078 nan 8.280 nan 0.000 0.604 77 P HA 0.424 nan 4.420 nan 0.000 0.286 77 P C 0.007 177.291 177.300 -0.026 0.000 1.261 77 P CA 0.063 63.166 63.100 0.005 0.000 0.821 77 P CB 1.634 33.327 31.700 -0.012 0.000 1.013 78 G N 3.416 112.191 108.800 -0.043 0.000 2.796 78 G HA2 -0.141 3.815 3.960 -0.007 0.000 0.571 78 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.571 78 G C -2.159 172.688 174.900 -0.088 0.000 1.370 78 G CA -0.360 44.704 45.100 -0.061 0.000 0.856 78 G HN 0.342 nan 8.290 nan 0.000 0.538 79 P HA 0.036 nan 4.420 nan 0.000 0.223 79 P C 2.189 179.359 177.300 -0.217 0.000 1.151 79 P CA 0.951 63.965 63.100 -0.144 0.000 0.787 79 P CB 0.017 31.637 31.700 -0.133 0.000 0.788 80 L N -0.946 120.144 121.223 -0.222 0.000 2.191 80 L HA -0.120 4.215 4.340 -0.007 0.000 0.212 80 L C 2.471 179.176 176.870 -0.275 0.000 1.103 80 L CA 1.239 55.888 54.840 -0.318 0.000 0.769 80 L CB -1.059 40.794 42.059 -0.342 0.000 0.908 80 L HN -0.032 nan 8.230 nan 0.000 0.438 81 A N 0.422 123.143 122.820 -0.165 0.000 1.930 81 A HA -0.095 4.221 4.320 -0.007 0.000 0.217 81 A C 2.415 179.932 177.584 -0.110 0.000 1.175 81 A CA 1.651 53.645 52.037 -0.071 0.000 0.627 81 A CB -1.035 17.976 19.000 0.019 0.000 0.815 81 A HN 0.423 nan 8.150 nan 0.000 0.443 82 G N -0.742 107.963 108.800 -0.158 0.000 2.402 82 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.216 82 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.216 82 G C 1.641 176.409 174.900 -0.220 0.000 1.162 82 G CA 1.039 46.043 45.100 -0.159 0.000 0.777 82 G HN 0.444 nan 8.290 nan 0.000 0.539 83 M N -0.341 119.006 119.600 -0.420 0.000 2.080 83 M HA -0.057 4.419 4.480 -0.007 0.000 0.260 83 M C 2.462 178.575 176.300 -0.311 0.000 1.068 83 M CA 1.197 56.097 55.300 -0.667 0.000 1.109 83 M CB -0.401 31.624 32.600 -0.958 0.000 1.342 83 M HN 0.278 nan 8.290 nan 0.000 0.405 84 L N -0.158 120.911 121.223 -0.258 0.000 2.046 84 L HA -0.104 4.231 4.340 -0.007 0.000 0.208 84 L C 2.403 179.208 176.870 -0.108 0.000 1.077 84 L CA 1.850 56.589 54.840 -0.168 0.000 0.747 84 L CB -0.721 41.254 42.059 -0.140 0.000 0.896 84 L HN 0.135 nan 8.230 nan 0.000 0.432 85 S N -1.171 114.477 115.700 -0.087 0.000 2.382 85 S HA -0.147 4.319 4.470 -0.007 0.000 0.228 85 S C 1.951 176.514 174.600 -0.062 0.000 1.027 85 S CA 1.375 59.540 58.200 -0.058 0.000 0.991 85 S CB -0.345 62.820 63.200 -0.058 0.000 0.823 85 S HN 0.353 nan 8.310 nan 0.000 0.469 86 V N 2.150 122.022 119.914 -0.071 0.000 2.358 86 V HA -0.171 3.944 4.120 -0.007 0.000 0.246 86 V C 2.209 178.184 176.094 -0.197 0.000 1.047 86 V CA 1.628 63.886 62.300 -0.069 0.000 1.035 86 V CB -0.628 31.211 31.823 0.028 0.000 0.658 86 V HN 0.497 nan 8.190 nan 0.000 0.452 87 M N -0.737 118.663 119.600 -0.333 0.000 2.213 87 M HA -0.232 4.244 4.480 -0.007 0.000 0.263 87 M C 2.241 178.489 176.300 -0.087 0.000 1.062 87 M CA 1.715 56.785 55.300 -0.383 0.000 1.105 87 M CB -0.468 31.943 32.600 -0.316 0.000 1.385 87 M HN 0.387 nan 8.290 nan 0.000 0.417 88 Q N -0.088 119.677 119.800 -0.058 0.000 2.297 88 Q HA -0.119 4.217 4.340 -0.007 0.000 0.204 88 Q C 1.188 177.199 176.000 0.018 0.000 0.962 88 Q CA 0.874 56.673 55.803 -0.008 0.000 0.879 88 Q CB 0.137 28.868 28.738 -0.011 0.000 0.947 88 Q HN 0.631 nan 8.270 nan 0.000 0.462 89 Q N -0.535 119.279 119.800 0.023 0.000 2.194 89 Q HA 0.137 4.473 4.340 -0.007 0.000 0.214 89 Q C -0.509 175.552 176.000 0.102 0.000 0.838 89 Q CA 0.075 55.907 55.803 0.048 0.000 0.972 89 Q CB 1.154 29.908 28.738 0.028 0.000 1.131 89 Q HN 0.052 nan 8.270 nan 0.000 0.498 90 E N 0.397 120.692 120.200 0.159 0.000 2.292 90 E HA 0.521 4.867 4.350 -0.007 0.000 0.272 90 E C -1.117 175.674 176.600 0.318 0.000 0.881 90 E CA -0.400 56.165 56.400 0.275 0.000 0.754 90 E CB 2.068 32.048 29.700 0.467 0.000 1.201 90 E HN 0.164 nan 8.360 nan 0.000 0.425 91 A N 1.135 124.081 122.820 0.210 0.000 2.259 91 A HA 0.814 5.129 4.320 -0.007 0.000 0.278 91 A C 0.494 178.138 177.584 0.100 0.000 1.107 91 A CA 0.481 52.604 52.037 0.143 0.000 0.828 91 A CB 0.257 19.296 19.000 0.066 0.000 1.111 91 A HN 0.786 nan 8.150 nan 0.000 0.498 92 G N -1.157 107.658 108.800 0.026 0.000 2.697 92 G HA2 0.009 3.965 3.960 -0.007 0.000 0.686 92 G HA3 0.009 3.965 3.960 -0.007 0.000 0.686 92 G C 0.035 174.837 174.900 -0.163 0.000 1.179 92 G CA 0.356 45.404 45.100 -0.086 0.000 0.765 92 G HN 1.146 nan 8.290 nan 0.000 0.649 93 E N -0.609 119.491 120.200 -0.166 0.000 2.250 93 E HA 0.189 4.535 4.350 -0.007 0.000 0.192 93 E C 0.288 176.592 176.600 -0.493 0.000 0.986 93 E CA 0.164 56.408 56.400 -0.260 0.000 0.849 93 E CB 0.313 29.894 29.700 -0.198 0.000 0.797 93 E HN 0.516 nan 8.360 nan 0.000 0.482 94 W N -0.683 120.439 121.300 -0.298 0.000 2.915 94 W HA 0.507 5.163 4.660 -0.007 0.000 0.337 94 W C -1.214 174.940 176.519 -0.608 0.000 1.102 94 W CA -0.776 56.427 57.345 -0.236 0.000 1.224 94 W CB 1.223 30.604 29.460 -0.131 0.000 1.416 94 W HN -0.180 nan 8.180 nan 0.000 0.503 95 F N 3.111 123.150 119.950 0.148 0.000 2.540 95 F HA 0.525 5.048 4.527 -0.006 0.000 0.317 95 F C -0.548 175.130 175.800 -0.204 0.000 1.104 95 F CA -1.161 56.722 58.000 -0.194 0.000 0.913 95 F CB 1.524 40.179 39.000 -0.575 0.000 1.170 95 F HN -0.056 nan 8.300 nan 0.000 0.450 96 L N 4.554 125.712 121.223 -0.107 0.000 2.295 96 L HA 0.582 4.918 4.340 -0.007 0.000 0.281 96 L C -1.488 175.320 176.870 -0.103 0.000 1.018 96 L CA -0.468 54.354 54.840 -0.029 0.000 0.841 96 L CB -0.218 41.851 42.059 0.017 0.000 1.218 96 L HN 0.333 nan 8.230 nan 0.000 0.424 97 F N 4.101 124.156 119.950 0.176 0.000 2.375 97 F HA 0.595 5.118 4.527 -0.007 0.000 0.333 97 F C 0.548 176.407 175.800 0.098 0.000 1.104 97 F CA -0.115 57.960 58.000 0.125 0.000 1.149 97 F CB 1.362 40.419 39.000 0.095 0.000 1.190 97 F HN 0.550 nan 8.300 nan 0.000 0.533 98 C N 5.520 124.992 119.300 0.287 0.000 2.811 98 C HA 0.561 5.017 4.460 -0.007 0.000 0.352 98 C C -2.619 172.471 174.990 0.167 0.000 1.098 98 C CA -1.807 57.326 59.018 0.191 0.000 1.295 98 C CB 1.568 29.392 27.740 0.139 0.000 1.758 98 C HN 0.567 nan 8.230 nan 0.000 0.488 99 P HA 0.178 nan 4.420 nan 0.000 0.272 99 P C 0.772 178.140 177.300 0.114 0.000 1.240 99 P CA -0.063 63.101 63.100 0.106 0.000 0.791 99 P CB 0.285 32.033 31.700 0.081 0.000 0.978 100 C N -0.731 118.646 119.300 0.128 0.000 2.576 100 C HA 0.080 4.535 4.460 -0.007 0.000 0.267 100 C C 1.627 176.683 174.990 0.111 0.000 1.364 100 C CA 0.259 59.388 59.018 0.185 0.000 1.723 100 C CB -2.471 25.429 27.740 0.268 0.000 1.778 100 C HN 0.666 nan 8.230 nan 0.000 0.572 101 N N 0.924 119.658 118.700 0.056 0.000 2.336 101 N HA -0.034 4.702 4.740 -0.007 0.000 0.189 101 N C 0.261 175.721 175.510 -0.083 0.000 1.113 101 N CA 0.794 53.844 53.050 0.000 0.000 0.858 101 N CB -0.046 38.458 38.487 0.029 0.000 0.970 101 N HN 0.570 nan 8.380 nan 0.000 0.471 102 T N -1.638 112.859 114.554 -0.095 0.000 3.327 102 T HA 0.343 4.688 4.350 -0.007 0.000 0.373 102 T C -2.247 172.288 174.700 -0.276 0.000 1.589 102 T CA -1.638 60.367 62.100 -0.159 0.000 1.497 102 T CB 1.467 70.320 68.868 -0.026 0.000 1.032 102 T HN -0.052 nan 8.240 nan 0.000 0.640 103 P HA 0.032 nan 4.420 nan 0.000 0.241 103 P C 0.010 176.980 177.300 -0.551 0.000 1.191 103 P CA 0.321 63.071 63.100 -0.583 0.000 0.771 103 P CB -0.118 31.012 31.700 -0.950 0.000 0.929 104 Y N 0.627 120.774 120.300 -0.254 0.000 2.571 104 Y HA 0.242 4.787 4.550 -0.007 0.000 0.275 104 Y C 1.515 177.233 175.900 -0.303 0.000 1.179 104 Y CA -1.777 56.168 58.100 -0.257 0.000 1.242 104 Y CB -1.209 37.057 38.460 -0.323 0.000 1.126 104 Y HN -0.074 nan 8.280 nan 0.000 0.524 105 I N 0.912 121.355 120.570 -0.211 0.000 2.815 105 I HA 0.167 4.332 4.170 -0.007 0.000 0.291 105 I C -2.227 173.799 176.117 -0.152 0.000 1.209 105 I CA -1.757 59.363 61.300 -0.300 0.000 1.431 105 I CB 0.276 38.187 38.000 -0.149 0.000 1.351 105 I HN -0.099 nan 8.210 nan 0.000 0.585 106 P HA 0.311 nan 4.420 nan 0.000 0.281 106 P C -2.332 175.020 177.300 0.086 0.000 1.264 106 P CA -1.794 61.334 63.100 0.046 0.000 0.824 106 P CB 0.686 32.544 31.700 0.264 0.000 1.092 107 P HA -0.049 nan 4.420 nan 0.000 0.241 107 P C 0.418 177.783 177.300 0.107 0.000 1.191 107 P CA 1.046 64.192 63.100 0.076 0.000 0.771 107 P CB -0.064 31.666 31.700 0.050 0.000 0.929 108 D N -1.043 119.467 120.400 0.183 0.000 2.424 108 D HA -0.007 4.629 4.640 -0.007 0.000 0.220 108 D C 1.528 178.003 176.300 0.292 0.000 1.150 108 D CA -0.456 53.667 54.000 0.206 0.000 0.831 108 D CB -0.611 40.317 40.800 0.214 0.000 0.981 108 D HN -0.016 nan 8.370 nan 0.000 0.500 109 L N 1.582 122.962 121.223 0.262 0.000 1.970 109 L HA -0.071 4.264 4.340 -0.007 0.000 0.212 109 L C 2.326 179.325 176.870 0.216 0.000 1.071 109 L CA 2.454 57.443 54.840 0.248 0.000 0.751 109 L CB -0.923 41.193 42.059 0.095 0.000 0.889 109 L HN 0.110 nan 8.230 nan 0.000 0.432 110 A N -0.648 122.244 122.820 0.120 0.000 1.902 110 A HA -0.080 4.236 4.320 -0.007 0.000 0.217 110 A C 2.437 180.058 177.584 0.062 0.000 1.181 110 A CA 1.947 54.025 52.037 0.068 0.000 0.623 110 A CB -1.280 17.735 19.000 0.026 0.000 0.818 110 A HN 0.628 nan 8.150 nan 0.000 0.443 111 A N -0.271 122.594 122.820 0.074 0.000 1.877 111 A HA -0.189 4.127 4.320 -0.007 0.000 0.216 111 A C 2.269 179.898 177.584 0.075 0.000 1.186 111 A CA 1.912 53.981 52.037 0.053 0.000 0.620 111 A CB -0.480 18.547 19.000 0.045 0.000 0.822 111 A HN 0.569 nan 8.150 nan 0.000 0.443 112 R N -0.491 120.077 120.500 0.113 0.000 2.073 112 R HA 0.026 4.362 4.340 -0.007 0.000 0.229 112 R C 2.001 178.370 176.300 0.115 0.000 1.120 112 R CA 1.214 57.342 56.100 0.046 0.000 0.967 112 R CB -0.379 29.832 30.300 -0.147 0.000 0.862 112 R HN 0.499 nan 8.270 nan 0.000 0.436 113 L N 0.932 122.289 121.223 0.223 0.000 2.046 113 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 113 L C 2.571 179.455 176.870 0.023 0.000 1.077 113 L CA 1.631 56.558 54.840 0.146 0.000 0.747 113 L CB -0.712 41.428 42.059 0.134 0.000 0.896 113 L HN 0.437 nan 8.230 nan 0.000 0.432 114 N N -0.823 117.865 118.700 -0.021 0.000 2.120 114 N HA -0.273 4.462 4.740 -0.007 0.000 0.188 114 N C 2.048 177.527 175.510 -0.052 0.000 1.024 114 N CA 1.097 54.074 53.050 -0.122 0.000 0.852 114 N CB -0.079 38.300 38.487 -0.179 0.000 1.003 114 N HN 0.440 nan 8.380 nan 0.000 0.424 115 H N 0.275 119.302 119.070 -0.071 0.000 2.421 115 H HA -0.014 4.538 4.556 -0.007 0.000 0.298 115 H C 0.804 176.108 175.328 -0.041 0.000 1.087 115 H CA 1.154 57.168 56.048 -0.057 0.000 1.330 115 H CB 0.437 30.167 29.762 -0.053 0.000 1.388 115 H HN 0.308 nan 8.280 nan 0.000 0.526 116 Q N 0.358 120.211 119.800 0.089 0.000 2.280 116 Q HA 0.033 4.369 4.340 -0.007 0.000 0.201 116 Q C 2.090 178.159 176.000 0.114 0.000 0.890 116 Q CA -0.069 55.785 55.803 0.086 0.000 0.947 116 Q CB 0.284 29.081 28.738 0.099 0.000 1.081 116 Q HN 0.469 nan 8.270 nan 0.000 0.502 117 R N 1.717 122.232 120.500 0.026 0.000 2.092 117 R HA -0.071 4.264 4.340 -0.007 0.000 0.231 117 R C 0.075 176.468 176.300 0.156 0.000 1.119 117 R CA 0.804 56.922 56.100 0.031 0.000 0.970 117 R CB 0.138 30.407 30.300 -0.052 0.000 0.864 117 R HN -0.006 nan 8.270 nan 0.000 0.440 118 K N 0.780 121.217 120.400 0.062 0.000 3.278 118 K HA -0.233 4.083 4.320 -0.007 0.000 0.270 118 K C -0.592 176.053 176.600 0.076 0.000 0.955 118 K CA 0.808 57.119 56.287 0.040 0.000 0.723 118 K CB -1.159 31.347 32.500 0.011 0.000 1.382 118 K HN 0.526 nan 8.250 nan 0.000 0.461 119 D N -3.393 117.055 120.400 0.081 0.000 2.495 119 D HA -0.211 4.425 4.640 -0.007 0.000 0.175 119 D C 0.235 176.621 176.300 0.143 0.000 1.040 119 D CA 1.817 55.878 54.000 0.102 0.000 1.049 119 D CB -0.794 40.044 40.800 0.064 0.000 1.105 119 D HN 0.720 nan 8.370 nan 0.000 0.457 120 A N 0.515 123.440 122.820 0.174 0.000 2.445 120 A HA 0.437 4.752 4.320 -0.007 0.000 0.242 120 A C -1.003 176.704 177.584 0.204 0.000 1.075 120 A CA -0.166 51.976 52.037 0.174 0.000 0.777 120 A CB 0.425 19.539 19.000 0.191 0.000 1.013 120 A HN 0.092 nan 8.150 nan 0.000 0.493 121 P HA 0.091 nan 4.420 nan 0.000 0.245 121 P C 0.010 177.453 177.300 0.238 0.000 1.206 121 P CA 0.735 63.941 63.100 0.176 0.000 0.781 121 P CB 0.176 31.919 31.700 0.071 0.000 0.994 122 V N 0.192 120.234 119.914 0.214 0.000 2.891 122 V HA 0.506 4.621 4.120 -0.007 0.000 0.304 122 V C -1.381 174.795 176.094 0.137 0.000 1.171 122 V CA -0.942 61.513 62.300 0.258 0.000 0.943 122 V CB 2.476 34.470 31.823 0.284 0.000 1.037 122 V HN -0.104 nan 8.190 nan 0.000 0.427 123 V N 3.295 123.279 119.914 0.117 0.000 3.078 123 V HA 0.948 5.064 4.120 -0.007 0.000 0.311 123 V C -0.955 175.217 176.094 0.130 0.000 1.138 123 V CA -0.656 61.554 62.300 -0.150 0.000 1.007 123 V CB 1.504 33.106 31.823 -0.368 0.000 1.045 123 V HN 1.513 nan 8.190 nan 0.000 0.432 124 W N 0.591 121.880 121.300 -0.018 0.000 3.047 124 W HA 0.884 5.540 4.660 -0.006 0.000 0.341 124 W C -1.557 174.957 176.519 -0.009 0.000 1.225 124 W CA -1.414 55.934 57.345 0.005 0.000 1.150 124 W CB 0.966 30.441 29.460 0.026 0.000 1.470 124 W HN 0.493 nan 8.180 nan 0.000 0.578 125 V N 3.090 123.051 119.914 0.078 0.000 2.614 125 V HA 0.131 4.247 4.120 -0.007 0.000 0.291 125 V C -0.083 176.059 176.094 0.080 0.000 1.049 125 V CA 0.003 62.183 62.300 -0.201 0.000 1.038 125 V CB 0.285 31.587 31.823 -0.869 0.000 0.980 125 V HN 0.646 nan 8.190 nan 0.000 0.481 126 H N 4.485 123.558 119.070 0.005 0.000 2.489 126 H HA 0.307 4.859 4.556 -0.007 0.000 0.343 126 H C -0.177 175.197 175.328 0.076 0.000 1.086 126 H CA -0.763 55.354 56.048 0.115 0.000 1.198 126 H CB 2.055 31.882 29.762 0.109 0.000 1.490 126 H HN 0.844 nan 8.280 nan 0.000 0.504 127 D N 2.344 122.756 120.400 0.020 0.000 2.340 127 D HA 0.141 4.776 4.640 -0.007 0.000 0.217 127 D C 1.418 177.878 176.300 0.267 0.000 1.081 127 D CA 0.555 54.642 54.000 0.146 0.000 0.842 127 D CB 0.392 41.289 40.800 0.162 0.000 0.934 127 D HN 0.880 nan 8.370 nan 0.000 0.511 128 G N -0.654 108.404 108.800 0.430 0.000 2.284 128 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.216 128 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.216 128 G C 0.925 176.058 174.900 0.389 0.000 1.009 128 G CA 0.547 45.883 45.100 0.394 0.000 0.625 128 G HN 0.428 nan 8.290 nan 0.000 0.501 129 E N 0.425 120.754 120.200 0.214 0.000 2.288 129 E HA 0.378 4.724 4.350 -0.007 0.000 0.200 129 E C 1.016 177.619 176.600 0.004 0.000 0.880 129 E CA 1.405 57.888 56.400 0.138 0.000 0.971 129 E CB 0.125 29.886 29.700 0.103 0.000 0.954 129 E HN 1.142 nan 8.360 nan 0.000 0.489 130 R N -0.365 119.957 120.500 -0.297 0.000 2.739 130 R HA 0.513 4.848 4.340 -0.007 0.000 0.271 130 R C -1.079 174.834 176.300 -0.644 0.000 1.010 130 R CA -0.771 55.104 56.100 -0.375 0.000 0.897 130 R CB 0.994 31.157 30.300 -0.227 0.000 1.236 130 R HN 0.013 nan 8.270 nan 0.000 0.466 131 D N 1.285 121.504 120.400 -0.302 0.000 2.372 131 D HA 0.113 4.748 4.640 -0.007 0.000 0.243 131 D C -0.380 175.803 176.300 -0.194 0.000 1.121 131 D CA 0.227 54.224 54.000 -0.005 0.000 0.898 131 D CB 0.842 41.765 40.800 0.205 0.000 1.202 131 D HN 0.470 nan 8.370 nan 0.000 0.428 132 H N 1.712 120.803 119.070 0.036 0.000 2.418 132 H HA 0.160 4.711 4.556 -0.007 0.000 0.238 132 H C -1.643 173.676 175.328 -0.015 0.000 1.403 132 H CA -1.482 54.550 56.048 -0.027 0.000 1.419 132 H CB 1.433 31.145 29.762 -0.084 0.000 1.463 132 H HN 0.229 nan 8.280 nan 0.000 0.515 133 P HA -0.085 nan 4.420 nan 0.000 0.233 133 P C 1.413 178.645 177.300 -0.113 0.000 1.167 133 P CA 0.856 63.713 63.100 -0.404 0.000 0.770 133 P CB 0.023 31.320 31.700 -0.671 0.000 0.837 134 T N -3.573 110.965 114.554 -0.027 0.000 3.107 134 T HA 0.204 4.549 4.350 -0.007 0.000 0.249 134 T C 0.805 175.583 174.700 0.131 0.000 1.096 134 T CA -0.108 62.004 62.100 0.019 0.000 1.012 134 T CB -0.724 68.132 68.868 -0.020 0.000 0.977 134 T HN 0.003 nan 8.240 nan 0.000 0.527 135 I N 2.525 123.190 120.570 0.159 0.000 2.313 135 I HA 0.618 4.783 4.170 -0.007 0.000 0.286 135 I C 0.096 176.333 176.117 0.200 0.000 1.091 135 I CA -0.702 60.693 61.300 0.157 0.000 1.216 135 I CB 0.356 38.389 38.000 0.057 0.000 1.434 135 I HN 0.259 nan 8.210 nan 0.000 0.487 136 A N 6.038 129.027 122.820 0.281 0.000 2.455 136 A HA 0.729 5.044 4.320 -0.007 0.000 0.300 136 A C -1.405 176.389 177.584 0.350 0.000 1.040 136 A CA -0.544 51.700 52.037 0.345 0.000 0.697 136 A CB 1.812 21.042 19.000 0.384 0.000 1.265 136 A HN 0.518 nan 8.150 nan 0.000 0.407 137 L N 2.900 124.299 121.223 0.294 0.000 2.264 137 L HA 0.740 5.075 4.340 -0.007 0.000 0.289 137 L C -1.133 176.007 176.870 0.449 0.000 1.044 137 L CA -0.107 54.914 54.840 0.303 0.000 0.807 137 L CB 1.268 43.426 42.059 0.164 0.000 1.192 137 L HN 0.428 nan 8.230 nan 0.000 0.425 138 V N 5.725 125.963 119.914 0.540 0.000 2.531 138 V HA 0.418 4.534 4.120 -0.007 0.000 0.301 138 V C -0.072 176.243 176.094 0.369 0.000 1.034 138 V CA -0.849 61.747 62.300 0.494 0.000 0.865 138 V CB 1.684 33.848 31.823 0.570 0.000 0.995 138 V HN 0.849 nan 8.190 nan 0.000 0.424 139 N N 2.790 121.476 118.700 -0.022 0.000 2.530 139 N HA 0.162 4.898 4.740 -0.007 0.000 0.277 139 N C 1.198 176.574 175.510 -0.224 0.000 1.168 139 N CA -0.441 52.193 53.050 -0.693 0.000 0.979 139 N CB 1.391 39.308 38.487 -0.950 0.000 1.141 139 N HN 0.639 nan 8.380 nan 0.000 0.459 140 R N 3.008 123.367 120.500 -0.234 0.000 2.196 140 R HA -0.250 4.086 4.340 -0.007 0.000 0.259 140 R C 1.830 178.110 176.300 -0.034 0.000 1.154 140 R CA 2.459 58.536 56.100 -0.039 0.000 0.976 140 R CB -0.690 29.552 30.300 -0.097 0.000 0.888 140 R HN 0.733 nan 8.270 nan 0.000 0.453 141 A N 0.029 122.792 122.820 -0.095 0.000 2.076 141 A HA -0.120 4.196 4.320 -0.007 0.000 0.220 141 A C 1.930 179.520 177.584 0.010 0.000 1.160 141 A CA 1.321 53.332 52.037 -0.043 0.000 0.653 141 A CB -0.445 18.520 19.000 -0.058 0.000 0.801 141 A HN 0.314 nan 8.150 nan 0.000 0.455 142 I N -0.141 120.452 120.570 0.039 0.000 2.546 142 I HA -0.170 3.996 4.170 -0.007 0.000 0.255 142 I C 2.288 178.472 176.117 0.111 0.000 1.163 142 I CA 1.434 62.806 61.300 0.120 0.000 1.457 142 I CB -1.186 36.926 38.000 0.187 0.000 1.092 142 I HN 0.628 nan 8.210 nan 0.000 0.434 143 E N 1.848 122.081 120.200 0.055 0.000 2.049 143 E HA -0.233 4.112 4.350 -0.007 0.000 0.198 143 E C -0.666 175.945 176.600 0.018 0.000 1.007 143 E CA 1.956 58.366 56.400 0.017 0.000 0.809 143 E CB -0.669 29.037 29.700 0.010 0.000 0.749 143 E HN 0.250 nan 8.360 nan 0.000 0.450 144 P HA -0.123 nan 4.420 nan 0.000 0.218 144 P C 1.545 178.878 177.300 0.055 0.000 1.149 144 P CA 0.792 63.911 63.100 0.032 0.000 0.817 144 P CB -0.087 31.631 31.700 0.029 0.000 0.785 145 L N -1.023 120.259 121.223 0.098 0.000 2.046 145 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 145 L C 2.205 179.218 176.870 0.238 0.000 1.077 145 L CA 1.576 56.521 54.840 0.176 0.000 0.747 145 L CB -1.422 40.754 42.059 0.195 0.000 0.896 145 L HN -0.131 nan 8.230 nan 0.000 0.432 146 L N -1.142 120.148 121.223 0.112 0.000 2.046 146 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 146 L C 2.280 179.041 176.870 -0.182 0.000 1.077 146 L CA 1.673 56.350 54.840 -0.270 0.000 0.747 146 L CB -0.877 40.952 42.059 -0.383 0.000 0.896 146 L HN 0.352 nan 8.230 nan 0.000 0.432 147 L N -0.320 120.845 121.223 -0.097 0.000 2.017 147 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 147 L C 2.483 179.300 176.870 -0.090 0.000 1.073 147 L CA 2.060 56.839 54.840 -0.103 0.000 0.745 147 L CB -0.812 41.231 42.059 -0.026 0.000 0.894 147 L HN 0.491 nan 8.230 nan 0.000 0.432 148 E N -1.818 118.380 120.200 -0.004 0.000 2.077 148 E HA -0.311 4.034 4.350 -0.007 0.000 0.193 148 E C 2.220 178.841 176.600 0.035 0.000 0.989 148 E CA 1.479 57.893 56.400 0.023 0.000 0.800 148 E CB -0.388 29.352 29.700 0.067 0.000 0.746 148 E HN 0.609 nan 8.360 nan 0.000 0.452 149 Y N 0.897 121.151 120.300 -0.076 0.000 2.145 149 Y HA -0.188 4.358 4.550 -0.006 0.000 0.286 149 Y C 1.912 177.680 175.900 -0.220 0.000 1.145 149 Y CA 1.726 59.775 58.100 -0.084 0.000 1.148 149 Y CB -0.126 38.334 38.460 -0.000 0.000 0.981 149 Y HN 0.041 nan 8.280 nan 0.000 0.507 150 L N -0.459 120.589 121.223 -0.292 0.000 2.109 150 L HA -0.213 4.122 4.340 -0.007 0.000 0.207 150 L C 2.409 178.887 176.870 -0.653 0.000 1.086 150 L CA 1.256 55.700 54.840 -0.659 0.000 0.760 150 L CB -0.634 40.744 42.059 -1.135 0.000 0.910 150 L HN 0.238 nan 8.230 nan 0.000 0.437 151 Q N 0.045 119.587 119.800 -0.430 0.000 2.181 151 Q HA -0.184 4.151 4.340 -0.007 0.000 0.205 151 Q C 2.209 178.161 176.000 -0.080 0.000 0.980 151 Q CA 1.507 57.245 55.803 -0.109 0.000 0.862 151 Q CB -0.221 28.504 28.738 -0.021 0.000 0.905 151 Q HN 0.553 nan 8.270 nan 0.000 0.429 152 A N -0.225 122.514 122.820 -0.136 0.000 2.239 152 A HA 0.199 4.514 4.320 -0.007 0.000 0.209 152 A C 1.522 179.013 177.584 -0.154 0.000 1.171 152 A CA 0.926 52.889 52.037 -0.122 0.000 0.768 152 A CB -0.341 18.584 19.000 -0.124 0.000 0.790 152 A HN 0.488 nan 8.150 nan 0.000 0.478 153 G N -1.094 107.598 108.800 -0.179 0.000 2.157 153 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.239 153 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.239 153 G C -0.106 174.654 174.900 -0.233 0.000 0.982 153 G CA 0.210 45.222 45.100 -0.147 0.000 0.650 153 G HN 0.495 nan 8.290 nan 0.000 0.527 154 E N -0.312 119.631 120.200 -0.427 0.000 2.374 154 E HA 0.530 4.876 4.350 -0.007 0.000 0.260 154 E C 1.418 177.751 176.600 -0.446 0.000 1.101 154 E CA 0.266 56.307 56.400 -0.599 0.000 0.907 154 E CB 0.810 29.696 29.700 -1.355 0.000 1.014 154 E HN 0.717 nan 8.360 nan 0.000 0.427 155 R N 0.101 120.451 120.500 -0.251 0.000 2.612 155 R HA 0.227 4.563 4.340 -0.007 0.000 0.260 155 R C 0.251 176.590 176.300 0.066 0.000 0.943 155 R CA -0.386 55.669 56.100 -0.075 0.000 1.036 155 R CB 0.322 30.583 30.300 -0.066 0.000 1.520 155 R HN 0.097 nan 8.270 nan 0.000 0.563 156 R N 1.523 122.103 120.500 0.134 0.000 2.370 156 R HA 0.134 4.469 4.340 -0.007 0.000 0.309 156 R C 0.883 177.278 176.300 0.159 0.000 1.059 156 R CA -0.187 55.989 56.100 0.127 0.000 0.981 156 R CB 1.514 31.881 30.300 0.113 0.000 0.972 156 R HN -0.056 nan 8.270 nan 0.000 0.437 157 V N 3.716 123.644 119.914 0.023 0.000 2.270 157 V HA -0.267 3.848 4.120 -0.007 0.000 0.245 157 V C 2.268 178.296 176.094 -0.110 0.000 1.043 157 V CA 1.587 63.858 62.300 -0.049 0.000 1.014 157 V CB -0.286 31.467 31.823 -0.118 0.000 0.645 157 V HN 0.753 nan 8.190 nan 0.000 0.447 158 M N -0.347 119.158 119.600 -0.159 0.000 2.159 158 M HA -0.120 4.356 4.480 -0.007 0.000 0.263 158 M C 2.263 178.467 176.300 -0.160 0.000 1.063 158 M CA 1.531 56.685 55.300 -0.243 0.000 1.110 158 M CB -1.086 31.402 32.600 -0.186 0.000 1.374 158 M HN 0.277 nan 8.290 nan 0.000 0.411 159 V N -0.079 119.806 119.914 -0.048 0.000 2.392 159 V HA -0.279 3.836 4.120 -0.007 0.000 0.249 159 V C 2.214 178.242 176.094 -0.110 0.000 1.059 159 V CA 1.756 64.051 62.300 -0.008 0.000 1.051 159 V CB -0.969 30.922 31.823 0.113 0.000 0.658 159 V HN 0.305 nan 8.190 nan 0.000 0.455 160 F N -0.015 119.744 119.950 -0.320 0.000 2.113 160 F HA -0.183 4.340 4.527 -0.007 0.000 0.297 160 F C 2.364 177.952 175.800 -0.352 0.000 1.103 160 F CA 1.713 59.336 58.000 -0.628 0.000 1.248 160 F CB -0.215 38.276 39.000 -0.848 0.000 0.999 160 F HN 0.034 nan 8.300 nan 0.000 0.475 161 M N 0.393 119.772 119.600 -0.368 0.000 2.149 161 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 161 M C 2.211 178.390 176.300 -0.202 0.000 1.064 161 M CA 1.498 56.595 55.300 -0.339 0.000 1.102 161 M CB -1.282 30.961 32.600 -0.595 0.000 1.369 161 M HN 0.188 nan 8.290 nan 0.000 0.408 162 R N -0.490 119.904 120.500 -0.177 0.000 2.066 162 R HA -0.117 4.218 4.340 -0.007 0.000 0.232 162 R C 2.167 178.388 176.300 -0.132 0.000 1.131 162 R CA 1.007 57.073 56.100 -0.057 0.000 0.955 162 R CB -0.741 29.546 30.300 -0.022 0.000 0.851 162 R HN 0.208 nan 8.270 nan 0.000 0.432 163 L N 0.873 121.944 121.223 -0.253 0.000 2.079 163 L HA -0.109 4.226 4.340 -0.007 0.000 0.210 163 L C 2.018 178.688 176.870 -0.333 0.000 1.081 163 L CA 1.855 56.532 54.840 -0.272 0.000 0.752 163 L CB -0.451 41.415 42.059 -0.322 0.000 0.896 163 L HN 0.130 nan 8.230 nan 0.000 0.433 164 A N -1.276 121.232 122.820 -0.520 0.000 2.238 164 A HA 0.380 4.696 4.320 -0.007 0.000 0.208 164 A C 1.639 179.132 177.584 -0.152 0.000 1.177 164 A CA 0.619 52.404 52.037 -0.420 0.000 0.804 164 A CB -0.867 17.754 19.000 -0.631 0.000 0.823 164 A HN 0.838 nan 8.150 nan 0.000 0.482 165 G N -1.519 107.231 108.800 -0.083 0.000 2.149 165 G HA2 -0.012 3.943 3.960 -0.007 0.000 0.235 165 G HA3 -0.012 3.943 3.960 -0.007 0.000 0.235 165 G C 0.650 175.610 174.900 0.101 0.000 1.018 165 G CA 0.351 45.462 45.100 0.018 0.000 0.728 165 G HN 1.289 nan 8.290 nan 0.000 0.508 166 G N -0.383 108.519 108.800 0.170 0.000 2.616 166 G HA2 0.673 4.629 3.960 -0.007 0.000 0.268 166 G HA3 0.673 4.629 3.960 -0.007 0.000 0.268 166 G C -0.035 174.973 174.900 0.181 0.000 1.213 166 G CA 0.112 45.365 45.100 0.256 0.000 0.926 166 G HN 1.306 nan 8.290 nan 0.000 0.523 167 H N -1.944 116.953 119.070 -0.287 0.000 2.980 167 H HA 0.671 5.223 4.556 -0.007 0.000 0.367 167 H C -0.479 174.019 175.328 -1.383 0.000 1.206 167 H CA -0.633 55.025 56.048 -0.650 0.000 1.126 167 H CB 1.199 30.789 29.762 -0.287 0.000 1.838 167 H HN 0.719 nan 8.280 nan 0.000 0.552 168 A N 1.534 123.671 122.820 -1.138 0.000 2.425 168 A HA 0.467 4.782 4.320 -0.007 0.000 0.249 168 A C -0.177 177.193 177.584 -0.356 0.000 1.084 168 A CA -0.478 50.942 52.037 -1.027 0.000 0.781 168 A CB 0.363 19.165 19.000 -0.330 0.000 1.019 168 A HN 0.400 nan 8.150 nan 0.000 0.490 169 V N 2.881 122.646 119.914 -0.247 0.000 2.417 169 V HA 0.206 4.322 4.120 -0.007 0.000 0.291 169 V C -0.267 175.898 176.094 0.117 0.000 1.024 169 V CA -0.667 61.630 62.300 -0.006 0.000 0.861 169 V CB 1.653 33.521 31.823 0.074 0.000 0.985 169 V HN 0.948 nan 8.190 nan 0.000 0.436 170 D N 3.552 123.967 120.400 0.024 0.000 2.338 170 D HA 0.189 4.824 4.640 -0.007 0.000 0.255 170 D C -0.177 176.122 176.300 -0.001 0.000 1.237 170 D CA 0.087 54.121 54.000 0.057 0.000 0.883 170 D CB 0.544 41.334 40.800 -0.016 0.000 1.087 170 D HN 0.380 nan 8.370 nan 0.000 0.485 171 F N 1.512 121.458 119.950 -0.006 0.000 2.772 171 F HA 0.058 4.580 4.527 -0.007 0.000 0.302 171 F C 2.231 178.132 175.800 0.169 0.000 1.136 171 F CA -0.284 57.721 58.000 0.009 0.000 1.322 171 F CB 0.026 38.925 39.000 -0.168 0.000 0.967 171 F HN 0.329 nan 8.300 nan 0.000 0.513 172 S N -0.710 115.162 115.700 0.286 0.000 2.440 172 S HA -0.226 4.240 4.470 -0.007 0.000 0.238 172 S C 1.635 176.385 174.600 0.251 0.000 1.010 172 S CA 1.546 59.904 58.200 0.264 0.000 0.972 172 S CB -0.434 62.885 63.200 0.198 0.000 0.774 172 S HN 0.519 nan 8.310 nan 0.000 0.501 173 D N 0.136 120.687 120.400 0.252 0.000 2.363 173 D HA -0.053 4.583 4.640 -0.007 0.000 0.226 173 D C -0.201 176.242 176.300 0.238 0.000 1.020 173 D CA 0.272 54.391 54.000 0.198 0.000 0.892 173 D CB -0.797 40.073 40.800 0.117 0.000 0.900 173 D HN 0.494 nan 8.370 nan 0.000 0.531 174 H N 0.009 119.207 119.070 0.213 0.000 2.680 174 H HA 0.222 4.774 4.556 -0.007 0.000 0.260 174 H C -0.638 174.790 175.328 0.166 0.000 1.328 174 H CA -0.615 55.559 56.048 0.210 0.000 1.269 174 H CB 0.531 30.525 29.762 0.386 0.000 1.446 174 H HN -0.176 nan 8.280 nan 0.000 0.527 175 K N 2.174 122.678 120.400 0.173 0.000 2.430 175 K HA -0.038 4.278 4.320 -0.007 0.000 0.280 175 K C -0.016 176.637 176.600 0.089 0.000 1.063 175 K CA 0.157 56.523 56.287 0.132 0.000 1.071 175 K CB -0.756 31.793 32.500 0.082 0.000 0.899 175 K HN 0.867 nan 8.250 nan 0.000 0.473 176 D N 1.345 121.817 120.400 0.120 0.000 3.039 176 D HA -0.265 4.371 4.640 -0.007 0.000 0.222 176 D C 0.828 177.093 176.300 -0.058 0.000 1.179 176 D CA 1.345 55.386 54.000 0.069 0.000 0.880 176 D CB -1.336 39.516 40.800 0.086 0.000 1.115 176 D HN 0.686 nan 8.370 nan 0.000 0.416 177 A N -0.786 121.961 122.820 -0.121 0.000 2.121 177 A HA 0.018 4.334 4.320 -0.007 0.000 0.218 177 A C 1.460 178.625 177.584 -0.698 0.000 1.154 177 A CA 0.798 52.582 52.037 -0.422 0.000 0.679 177 A CB -0.288 18.352 19.000 -0.600 0.000 0.795 177 A HN 0.231 nan 8.150 nan 0.000 0.458 178 F N -0.385 119.525 119.950 -0.067 0.000 2.668 178 F HA 0.208 4.731 4.527 -0.007 0.000 0.301 178 F C 0.821 176.574 175.800 -0.079 0.000 1.106 178 F CA -0.807 57.066 58.000 -0.211 0.000 1.289 178 F CB -0.146 38.521 39.000 -0.554 0.000 1.006 178 F HN 0.022 nan 8.300 nan 0.000 0.535 179 V N -0.309 119.635 119.914 0.051 0.000 2.872 179 V HA 0.139 4.255 4.120 -0.007 0.000 0.307 179 V C -0.069 176.015 176.094 -0.017 0.000 1.072 179 V CA -0.678 61.651 62.300 0.048 0.000 1.148 179 V CB 0.139 31.918 31.823 -0.074 0.000 0.954 179 V HN 0.353 nan 8.190 nan 0.000 0.490 180 N N 2.157 120.889 118.700 0.054 0.000 2.405 180 N HA 0.665 5.401 4.740 -0.007 0.000 0.299 180 N C -1.181 174.331 175.510 0.004 0.000 1.075 180 N CA -0.889 52.174 53.050 0.022 0.000 0.884 180 N CB 2.222 40.760 38.487 0.086 0.000 1.194 180 N HN 0.594 nan 8.380 nan 0.000 0.491 181 V N 2.498 122.385 119.914 -0.044 0.000 2.266 181 V HA 0.212 4.327 4.120 -0.007 0.000 0.271 181 V C 0.159 176.274 176.094 0.035 0.000 1.032 181 V CA -0.608 61.696 62.300 0.007 0.000 0.806 181 V CB 0.568 32.346 31.823 -0.074 0.000 1.052 181 V HN 0.725 nan 8.190 nan 0.000 0.449 182 N N 2.124 120.863 118.700 0.065 0.000 2.409 182 N HA 0.031 4.767 4.740 -0.007 0.000 0.174 182 N C 0.922 176.467 175.510 0.059 0.000 1.037 182 N CA 0.694 53.778 53.050 0.057 0.000 0.898 182 N CB 0.807 39.327 38.487 0.054 0.000 1.010 182 N HN 0.747 nan 8.380 nan 0.000 0.445 183 T N -2.417 112.179 114.554 0.071 0.000 2.930 183 T HA 0.418 4.763 4.350 -0.007 0.000 0.290 183 T C -2.296 172.446 174.700 0.071 0.000 1.052 183 T CA -1.816 60.322 62.100 0.064 0.000 1.017 183 T CB 2.461 71.365 68.868 0.060 0.000 1.137 183 T HN -0.314 nan 8.240 nan 0.000 0.511 184 P HA -0.084 nan 4.420 nan 0.000 0.217 184 P C 1.296 178.635 177.300 0.064 0.000 1.148 184 P CA 0.933 64.068 63.100 0.059 0.000 0.828 184 P CB 0.202 31.929 31.700 0.045 0.000 0.783 185 E N -0.078 120.159 120.200 0.061 0.000 2.072 185 E HA -0.192 4.154 4.350 -0.007 0.000 0.190 185 E C 1.763 178.407 176.600 0.074 0.000 0.982 185 E CA 0.927 57.359 56.400 0.054 0.000 0.803 185 E CB -0.088 29.638 29.700 0.043 0.000 0.755 185 E HN 0.211 nan 8.360 nan 0.000 0.453 186 E N 0.380 120.646 120.200 0.110 0.000 2.077 186 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 186 E C 2.063 178.825 176.600 0.271 0.000 0.989 186 E CA 0.899 57.410 56.400 0.185 0.000 0.800 186 E CB -0.068 29.774 29.700 0.237 0.000 0.746 186 E HN 0.162 nan 8.360 nan 0.000 0.452 187 L N 0.904 122.254 121.223 0.212 0.000 1.989 187 L HA -0.197 4.139 4.340 -0.007 0.000 0.211 187 L C 2.189 179.170 176.870 0.185 0.000 1.071 187 L CA 2.230 57.198 54.840 0.214 0.000 0.749 187 L CB -0.911 41.216 42.059 0.115 0.000 0.890 187 L HN 0.114 nan 8.230 nan 0.000 0.431 188 A N -0.213 122.672 122.820 0.108 0.000 1.944 188 A HA -0.358 3.958 4.320 -0.007 0.000 0.222 188 A C 2.409 180.015 177.584 0.038 0.000 1.237 188 A CA 2.584 54.660 52.037 0.064 0.000 0.668 188 A CB -0.810 18.214 19.000 0.040 0.000 0.830 188 A HN 0.598 nan 8.150 nan 0.000 0.471 189 R N -2.136 118.366 120.500 0.003 0.000 2.081 189 R HA -0.201 4.135 4.340 -0.007 0.000 0.235 189 R C 1.881 178.073 176.300 -0.181 0.000 1.131 189 R CA 1.710 57.722 56.100 -0.145 0.000 0.960 189 R CB -0.395 29.732 30.300 -0.289 0.000 0.856 189 R HN 0.794 nan 8.270 nan 0.000 0.436 190 W N 1.632 122.960 121.300 0.046 0.000 2.937 190 W HA 0.011 4.667 4.660 -0.007 0.000 0.245 190 W C 1.002 177.557 176.519 0.060 0.000 1.306 190 W CA -0.202 57.185 57.345 0.070 0.000 1.470 190 W CB 0.140 29.686 29.460 0.142 0.000 1.132 190 W HN 0.057 nan 8.180 nan 0.000 0.675 191 Q N 0.000 119.913 119.800 0.188 0.000 2.315 191 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 191 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481